- candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 violation=0.1 Peak 7 (10.10, 10.10, 128.89 ppm): 1 diagonal assignment: * HN SER 15 - HN SER 15 (1.00) kept Peak 8 (8.46, 8.46, 128.62 ppm): 1 diagonal assignment: * HN GLU- 23 - HN GLU- 23 (1.00) kept Peak 9 (9.01, 9.01, 128.35 ppm): 1 diagonal assignment: * HN ILE 95 - HN ILE 95 (1.00) kept Peak 10 (9.22, 9.22, 127.77 ppm): 2 diagonal assignments: * HN ARG+ 57 - HN ARG+ 57 (1.00) kept HN GLY 58 - HN GLY 58 (0.70) Peak 11 (9.42, 9.41, 127.35 ppm): 1 diagonal assignment: * HN TYR 97 - HN TYR 97 (0.89) kept Peak 13 (9.50, 9.50, 127.32 ppm): 1 diagonal assignment: * HN TRP 67 - HN TRP 67 (1.00) kept Peak 14 (9.64, 9.64, 126.69 ppm): 1 diagonal assignment: * HN VAL 52 - HN VAL 52 (1.00) kept Peak 15 (8.22, 8.22, 126.68 ppm): 1 diagonal assignment: * HN ILE 96 - HN ILE 96 (1.00) kept Peak 16 (8.82, 8.82, 126.53 ppm): 1 diagonal assignment: * HN PHE 84 - HN PHE 84 (1.00) kept Peak 17 (8.04, 8.04, 126.45 ppm): 1 diagonal assignment: * HN ASP- 87 - HN ASP- 87 (1.00) kept Peak 18 (9.70, 9.70, 126.28 ppm): 1 diagonal assignment: * HN TRP 50 - HN TRP 50 (1.00) kept Peak 19 (9.11, 9.11, 126.12 ppm): 1 diagonal assignment: * HN GLU- 59 - HN GLU- 59 (1.00) kept Peak 20 (7.82, 7.82, 126.19 ppm): 1 diagonal assignment: * HN MET 101 - HN MET 101 (1.00) kept Peak 21 (8.71, 8.71, 126.13 ppm): 1 diagonal assignment: * HN LYS+ 56 - HN LYS+ 56 (1.00) kept Peak 23 (9.26, 9.26, 125.00 ppm): 1 diagonal assignment: * HN LYS+ 55 - HN LYS+ 55 (1.00) kept Peak 24 (8.78, 8.78, 125.04 ppm): 1 diagonal assignment: * HN ARG+ 53 - HN ARG+ 53 (1.00) kept Peak 25 (8.01, 8.01, 124.68 ppm): 1 diagonal assignment: * HN LEU 26 - HN LEU 26 (1.00) kept Peak 26 (9.28, 9.28, 124.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (1.00) kept Peak 27 (8.30, 8.30, 124.56 ppm): 1 diagonal assignment: * HN ALA 2 - HN ALA 2 (1.00) kept Peak 28 (9.51, 9.51, 124.36 ppm): 1 diagonal assignment: * HN PHE 92 - HN PHE 92 (1.00) kept Peak 29 (9.26, 9.26, 124.15 ppm): 1 diagonal assignment: * HN GLN 83 - HN GLN 83 (1.00) kept Peak 31 (9.36, 9.36, 123.50 ppm): 1 diagonal assignment: * HN VAL 61 - HN VAL 61 (1.00) kept Peak 32 (8.07, 8.07, 124.25 ppm): 1 diagonal assignment: * HN MET 54 - HN MET 54 (1.00) kept Peak 35 (8.06, 8.06, 123.01 ppm): 1 diagonal assignment: * HN ARG+ 48 - HN ARG+ 48 (1.00) kept Peak 36 (9.62, 9.62, 122.66 ppm): 1 diagonal assignment: * HN ILE 85 - HN ILE 85 (1.00) kept Peak 38 (8.73, 8.73, 122.33 ppm): 1 diagonal assignment: * HN PHE 13 - HN PHE 13 (1.00) kept Peak 39 (9.57, 9.57, 122.27 ppm): 1 diagonal assignment: * HN LEU 42 - HN LEU 42 (1.00) kept Peak 40 (9.01, 9.01, 122.14 ppm): 1 diagonal assignment: * HN THR 51 - HN THR 51 (1.00) kept Peak 41 (8.87, 8.87, 122.18 ppm): 1 diagonal assignment: * HN PHE 62 - HN PHE 62 (1.00) kept Peak 43 (8.57, 8.57, 122.13 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (1.00) kept Peak 44 (9.26, 9.26, 122.00 ppm): 1 diagonal assignment: * HN ARG+ 90 - HN ARG+ 90 (1.00) kept Peak 45 (8.03, 8.03, 122.00 ppm): 1 diagonal assignment: * HN PHE 28 - HN PHE 28 (1.00) kept Peak 46 (8.70, 8.70, 121.57 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 47 (9.19, 9.19, 121.52 ppm): 1 diagonal assignment: * HN TYR 81 - HN TYR 81 (1.00) kept Peak 48 (6.97, 6.97, 121.41 ppm): 1 diagonal assignment: * HN PHE 70 - HN PHE 70 (1.00) kept Peak 49 (8.08, 8.07, 121.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (8.72, 8.72, 120.76 ppm): 1 diagonal assignment: * HN LEU 82 - HN LEU 82 (1.00) kept Peak 52 (8.90, 8.90, 120.48 ppm): 2 diagonal assignments: * HN LEU 63 - HN LEU 63 (1.00) kept HN ASP- 41 - HN ASP- 41 (0.01) Peak 53 (8.05, 8.08, 120.39 ppm): 1 diagonal assignment: * HN LEU 22 - HN LEU 22 (0.14) kept Peak 54 (8.73, 8.73, 120.22 ppm): 1 diagonal assignment: * HN MET 10 - HN MET 10 (1.00) kept Peak 55 (8.93, 8.93, 120.17 ppm): 3 diagonal assignments: * HN ASP- 41 - HN ASP- 41 (1.00) kept HN GLU- 16 - HN GLU- 16 (0.03) HN LEU 63 - HN LEU 63 (0.01) Peak 56 (8.21, 8.21, 120.09 ppm): 1 diagonal assignment: * HN GLU- 6 - HN GLU- 6 (1.00) kept Peak 57 (8.91, 8.91, 119.77 ppm): 2 diagonal assignments: * HN GLU- 16 - HN GLU- 16 (1.00) kept HN ASP- 41 - HN ASP- 41 (0.03) Peak 58 (8.26, 8.26, 119.69 ppm): 1 diagonal assignment: * HN ASP- 3 - HN ASP- 3 (1.00) kept Peak 59 (8.55, 8.55, 119.62 ppm): 1 diagonal assignment: * HN ASP- 73 - HN ASP- 73 (1.00) kept Peak 63 (7.45, 7.45, 119.53 ppm): 1 diagonal assignment: * HN VAL 71 - HN VAL 71 (1.00) kept Peak 65 (8.64, 8.64, 119.17 ppm): 1 diagonal assignment: * HN GLN 8 - HN GLN 8 (1.00) kept Peak 66 (8.46, 8.46, 118.64 ppm): 1 diagonal assignment: * HN THR 91 - HN THR 91 (1.00) kept Peak 67 (7.15, 7.15, 118.42 ppm): 1 diagonal assignment: * HN PHE 32 - HN PHE 32 (1.00) kept Peak 68 (8.30, 8.30, 118.30 ppm): 1 diagonal assignment: * HN VAL 7 - HN VAL 7 (1.00) kept Peak 69 (9.37, 9.37, 117.84 ppm): 1 diagonal assignment: * HN GLY 66 - HN GLY 66 (0.96) kept Peak 71 (7.49, 7.49, 118.10 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (1.00) kept Peak 74 (9.41, 9.41, 117.56 ppm): 1 diagonal assignment: * HN GLU- 68 - HN GLU- 68 (1.00) kept Peak 75 (7.37, 7.37, 117.34 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 78 (8.47, 8.47, 117.22 ppm): 1 diagonal assignment: * HN SER 46 - HN SER 46 (1.00) kept Peak 79 (6.42, 6.42, 117.16 ppm): 1 diagonal assignment: * HN GLU- 77 - HN GLU- 77 (1.00) kept Peak 80 (7.54, 7.54, 116.89 ppm): 1 diagonal assignment: * HN LYS+ 80 - HN LYS+ 80 (1.00) kept Peak 81 (7.46, 7.46, 116.73 ppm): 2 diagonal assignments: * HN GLU- 30 - HN GLU- 30 (1.00) kept HN TYR 31 - HN TYR 31 (0.15) Peak 83 (8.21, 8.21, 116.42 ppm): 1 diagonal assignment: * HN SER 19 - HN SER 19 (1.00) kept Peak 84 (7.47, 7.47, 115.83 ppm): 1 diagonal assignment: * HN LEU 76 - HN LEU 76 (1.00) kept Peak 85 (8.55, 8.55, 115.02 ppm): 1 diagonal assignment: * HN PHE 9 - HN PHE 9 (1.00) kept Peak 86 (7.56, 7.56, 114.74 ppm): 1 diagonal assignment: * HN ASN 29 - HN ASN 29 (1.00) kept Peak 87 (8.18, 8.18, 114.64 ppm): 1 diagonal assignment: * HN SER 21 - HN SER 21 (1.00) kept Peak 88 (8.76, 8.76, 114.39 ppm): 1 diagonal assignment: * HN THR 64 - HN THR 64 (1.00) kept Peak 89 (7.06, 7.06, 114.28 ppm): 1 diagonal assignment: * HN LYS+ 17 - HN LYS+ 17 (1.00) kept Peak 90 (8.00, 8.00, 113.47 ppm): 1 diagonal assignment: * HN SER 18 - HN SER 18 (1.00) kept Peak 97 (6.74, 6.74, 112.74 ppm): 2 diagonal assignments: * HN ASN 74 - HN ASN 74 (1.00) kept HD22 ASN 75 - HD22 ASN 75 (0.01) Peak 100 (9.11, 9.11, 112.56 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (1.00) kept Peak 101 (7.99, 7.99, 112.31 ppm): 1 diagonal assignment: * HN THR 4 - HN THR 4 (1.00) kept Peak 103 (7.26, 7.26, 112.16 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (1.00) kept Peak 107 (8.87, 8.87, 111.67 ppm): 1 diagonal assignment: * HN GLY 79 - HN GLY 79 (1.00) kept Peak 114 (8.69, 8.69, 108.37 ppm): 1 diagonal assignment: * HN GLY 98 - HN GLY 98 (1.00) kept Peak 116 (7.49, 7.49, 107.96 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 120 (8.74, 8.74, 106.16 ppm): 1 diagonal assignment: * HN GLY 27 - HN GLY 27 (1.00) kept Peak 121 (9.48, 9.48, 124.36 ppm): 1 diagonal assignment: * HN LYS+ 11 - HN LYS+ 11 (1.00) kept Peak 127 (8.08, 8.08, 119.55 ppm): 1 diagonal assignment: * HN ASP- 89 - HN ASP- 89 (1.00) kept Peak 128 (7.99, 7.99, 119.63 ppm): 1 diagonal assignment: * HN ALA 34 - HN ALA 34 (1.00) kept Peak 129 (9.61, 9.61, 129.68 ppm): 1 diagonal assignment: * HN TYR 86 - HN TYR 86 (1.00) kept Peak 132 (9.57, 9.57, 122.83 ppm): 1 diagonal assignment: * HN TYR 93 - HN TYR 93 (1.00) kept Peak 137 (7.72, 7.72, 118.24 ppm): 1 diagonal assignment: * HN LYS+ 72 - HN LYS+ 72 (1.00) kept Peak 139 (7.67, 7.67, 117.95 ppm): 1 diagonal assignment: * HN ASN 75 - HN ASN 75 (1.00) kept Peak 140 (7.26, 7.26, 130.24 ppm): 1 diagonal assignment: * HN ILE 14 - HN ILE 14 (1.00) kept Peak 143 (7.48, 7.48, 116.84 ppm): 2 diagonal assignments: * HN TYR 31 - HN TYR 31 (1.00) kept HN GLU- 30 - HN GLU- 30 (0.15) Peak 148 (8.44, 8.44, 124.05 ppm): 1 diagonal assignment: * HN PHE 36 - HN PHE 36 (1.00) kept Peak 149 (8.19, 8.19, 119.57 ppm): 1 diagonal assignment: * HN ILE 38 - HN ILE 38 (1.00) kept Peak 152 (8.34, 8.34, 110.92 ppm): 1 diagonal assignment: * HN GLY 5 - HN GLY 5 (1.00) kept Peak 153 (8.42, 8.42, 110.99 ppm): 1 diagonal assignment: * HN GLY 47 - HN GLY 47 (1.00) kept Peak 155 (6.99, 6.99, 117.04 ppm): 1 diagonal assignment: * HE ARG+ 90 - HE ARG+ 90 (1.00) kept Peak 156 (8.34, 8.34, 131.93 ppm): 1 diagonal assignment: * HN ILE 24 - HN ILE 24 (1.00) kept Peak 162 (7.78, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 166 (8.01, 8.01, 117.81 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 167 (8.93, 8.93, 125.55 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (1.00) kept Peak 621 (7.34, 7.34, 107.31 ppm): 1 diagonal assignment: * HD21 ASN 29 - HD21 ASN 29 (0.94) kept Peak 622 (6.50, 6.48, 107.31 ppm): 1 diagonal assignment: * HD22 ASN 29 - HD22 ASN 29 (0.63) kept Peak 623 (7.47, 7.46, 110.90 ppm): 1 diagonal assignment: * HE21 GLN 8 - HE21 GLN 8 (0.76) kept Peak 624 (6.67, 6.66, 110.90 ppm): 1 diagonal assignment: * HE22 GLN 8 - HE22 GLN 8 (0.68) kept Peak 625 (7.34, 7.32, 111.42 ppm): 1 diagonal assignment: * HE21 GLN 83 - HE21 GLN 83 (0.36) kept Peak 626 (6.83, 6.83, 111.42 ppm): 1 diagonal assignment: * HE22 GLN 83 - HE22 GLN 83 (0.94) kept Peak 627 (7.52, 7.49, 112.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 628 (6.85, 6.82, 112.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 629 (7.46, 7.44, 112.96 ppm): 1 diagonal assignment: * HD21 ASN 75 - HD21 ASN 75 (0.59) kept Peak 630 (6.71, 6.71, 112.96 ppm): 2 diagonal assignments: * HD22 ASN 75 - HD22 ASN 75 (1.00) kept HN ASN 74 - HN ASN 74 (0.01) Peak 631 (7.52, 7.51, 112.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 632 (6.85, 6.83, 112.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 633 (10.45, 10.45, 130.18 ppm): 1 diagonal assignment: * HE1 TRP 67 - HE1 TRP 67 (1.00) kept Peak 634 (11.64, 11.64, 132.24 ppm): 1 diagonal assignment: * HE1 TRP 50 - HE1 TRP 50 (1.00) kept Peak 635 (7.34, 7.35, 117.59 ppm): 1 diagonal assignment: HN ASN 69 - HN ASN 69 (0.07) kept Peak 636 (7.79, 8.07, 121.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (4.42, 8.07, 121.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 638 (4.26, 8.07, 121.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 639 (2.73, 8.07, 121.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 640 (1.84, 8.07, 121.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (4.84, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 642 (4.40, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 643 (4.29, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 644 (2.85, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (2.65, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (2.27, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 647 (2.02, 7.78, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (1.81, 7.77, 123.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 649 (6.84, 7.32, 111.42 ppm): 2 chemical-shift based assignments, quality = 0.624, support = 1.93, residual support = 52.8: O HE22 GLN 83 - HE21 GLN 83 1.73 +/- 0.00 100.000% * 98.4292% (0.62 1.93 52.78) = 100.000% kept HZ3 TRP 50 - HE21 GLN 83 15.57 +/- 1.11 0.000% * 1.5708% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 650 (2.50, 7.32, 111.42 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 ARG+ 90 - HE21 GLN 83 16.41 +/- 0.77 27.060% * 33.8826% (0.93 0.02 0.02) = 48.975% QB PHE 62 - HE21 GLN 83 18.06 +/- 0.99 15.476% * 28.1131% (0.77 0.02 0.02) = 23.241% HB3 ASP- 41 - HE21 GLN 83 15.73 +/- 1.02 35.053% * 6.9480% (0.19 0.02 0.02) = 13.009% HB3 ASN 75 - HE21 GLN 83 17.76 +/- 1.18 17.394% * 9.7616% (0.27 0.02 0.02) = 9.069% HG2 GLU- 68 - HE21 GLN 83 21.73 +/- 1.04 5.016% * 21.2947% (0.59 0.02 0.02) = 5.706% Peak unassigned. Peak 651 (2.25, 7.32, 111.42 ppm): 4 chemical-shift based assignments, quality = 0.584, support = 2.43, residual support = 52.6: O HG2 GLN 83 - HE21 GLN 83 3.09 +/- 0.48 81.609% * 97.5673% (0.59 2.44 52.78) = 99.697% kept HB3 GLN 8 - HE21 GLN 83 4.40 +/- 0.68 18.370% * 1.3173% (0.96 0.02 0.02) = 0.303% HB2 PRO 25 - HE21 GLN 83 13.48 +/- 1.04 0.017% * 0.8541% (0.62 0.02 0.02) = 0.000% HB VAL 40 - HE21 GLN 83 17.28 +/- 1.33 0.004% * 0.2613% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.08, 7.32, 111.42 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 2.43, residual support = 52.8: O HG3 GLN 83 - HE21 GLN 83 2.65 +/- 0.59 99.936% * 91.9183% (0.40 2.43 52.78) = 99.999% kept HB2 LYS+ 11 - HE21 GLN 83 10.51 +/- 0.89 0.040% * 1.5957% (0.84 0.02 0.02) = 0.001% QB ARG+ 88 - HE21 GLN 83 12.49 +/- 0.62 0.019% * 1.8032% (0.95 0.02 0.02) = 0.000% HG2 MET 54 - HE21 GLN 83 16.12 +/- 1.35 0.003% * 1.6982% (0.89 0.02 0.02) = 0.000% HB2 GLU- 16 - HE21 GLN 83 21.46 +/- 1.07 0.001% * 1.3358% (0.70 0.02 0.02) = 0.000% HB3 PRO 37 - HE21 GLN 83 23.15 +/- 0.95 0.000% * 1.1901% (0.62 0.02 0.02) = 0.000% HB2 MET 1 - HE21 GLN 83 22.87 +/- 2.10 0.001% * 0.4587% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.90, 7.32, 111.42 ppm): 3 chemical-shift based assignments, quality = 0.362, support = 1.41, residual support = 7.08: QD1 ILE 85 - HE21 GLN 83 2.84 +/- 0.67 99.985% * 94.5479% (0.36 1.41 7.08) = 100.000% kept QD1 LEU 26 - HE21 GLN 83 14.91 +/- 0.86 0.010% * 2.7260% (0.74 0.02 0.02) = 0.000% QD2 LEU 26 - HE21 GLN 83 17.02 +/- 0.86 0.005% * 2.7260% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 654 (7.34, 6.83, 111.42 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 1.93, residual support = 52.8: O T HE21 GLN 83 - HE22 GLN 83 1.73 +/- 0.00 100.000% * 97.7026% (0.52 1.93 52.78) = 100.000% kept HD21 ASN 29 - HE22 GLN 83 18.73 +/- 1.69 0.000% * 1.9171% (1.00 0.02 0.02) = 0.000% HN ASN 69 - HE22 GLN 83 20.87 +/- 0.73 0.000% * 0.3802% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.27, 6.83, 111.42 ppm): 4 chemical-shift based assignments, quality = 0.798, support = 2.33, residual support = 52.7: O HG2 GLN 83 - HE22 GLN 83 3.64 +/- 0.60 75.926% * 97.7863% (0.80 2.33 52.78) = 99.924% kept HB3 GLN 8 - HE22 GLN 83 4.83 +/- 0.95 24.065% * 0.2335% (0.22 0.02 0.02) = 0.076% HB VAL 40 - HE22 GLN 83 17.92 +/- 1.51 0.007% * 1.0396% (0.99 0.02 0.02) = 0.000% QG GLU- 16 - HE22 GLN 83 20.79 +/- 0.95 0.003% * 0.9406% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 656 (2.10, 6.83, 111.42 ppm): 9 chemical-shift based assignments, quality = 0.135, support = 0.455, residual support = 4.29: HB ILE 85 - HE22 GLN 83 6.11 +/- 1.43 44.255% * 51.1455% (0.22 0.75 7.08) = 60.619% kept QB MET 10 - HE22 GLN 83 5.48 +/- 1.26 55.265% * 26.5935% (0.45 0.19 4.80) = 39.361% QB ARG+ 88 - HE22 GLN 83 12.74 +/- 0.73 0.269% * 1.2123% (0.20 0.02 0.02) = 0.009% HG2 MET 54 - HE22 GLN 83 16.74 +/- 1.34 0.046% * 2.9819% (0.49 0.02 0.02) = 0.004% HB2 ASN 74 - HE22 GLN 83 14.63 +/- 0.88 0.118% * 1.0729% (0.17 0.02 0.02) = 0.003% HB2 MET 1 - HE22 GLN 83 23.05 +/- 2.58 0.009% * 6.1125% (1.00 0.02 0.02) = 0.002% HB2 GLU- 16 - HE22 GLN 83 21.89 +/- 1.21 0.009% * 4.4484% (0.72 0.02 0.02) = 0.001% HB3 MET 101 - HE22 GLN 83 19.58 +/- 1.75 0.023% * 1.5276% (0.25 0.02 0.02) = 0.001% HB3 PRO 37 - HE22 GLN 83 23.73 +/- 0.98 0.006% * 4.9054% (0.80 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 13 structures by 0.94 A, eliminated. Peak unassigned. Peak 657 (0.88, 6.83, 111.42 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 2.8, residual support = 7.08: QD1 ILE 85 - HE22 GLN 83 3.20 +/- 0.90 90.614% * 98.9918% (0.98 2.80 7.08) = 99.963% kept QD1 ILE 95 - HE22 GLN 83 5.08 +/- 1.01 9.331% * 0.3514% (0.49 0.02 14.40) = 0.037% QD2 LEU 43 - HE22 GLN 83 12.51 +/- 0.85 0.044% * 0.1607% (0.22 0.02 0.02) = 0.000% QD2 LEU 26 - HE22 GLN 83 17.35 +/- 1.24 0.011% * 0.4960% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 658 (4.82, 8.30, 124.56 ppm): 2 chemical-shift based assignments, quality = 0.598, support = 0.0143, residual support = 0.0143: HA TRP 50 - HN ALA 2 28.35 +/- 2.86 48.236% * 73.0184% (0.84 0.02 0.02) = 71.605% kept HA TYR 81 - HN ALA 2 28.02 +/- 2.22 51.764% * 26.9816% (0.31 0.02 0.02) = 28.395% Distance limit 5.50 A violated in 20 structures by 22.85 A, eliminated. Peak unassigned. Peak 659 (4.49, 8.30, 124.56 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 3.01, residual support = 6.17: O HA MET 1 - HN ALA 2 2.48 +/- 0.48 99.962% * 97.2951% (0.99 3.01 6.17) = 100.000% kept HA VAL 7 - HN ALA 2 12.06 +/- 1.63 0.036% * 0.6018% (0.92 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 2 21.56 +/- 2.96 0.001% * 0.4734% (0.73 0.02 0.02) = 0.000% HA VAL 61 - HN ALA 2 21.79 +/- 2.83 0.001% * 0.1006% (0.15 0.02 0.02) = 0.000% HA LEU 22 - HN ALA 2 26.00 +/- 2.47 0.000% * 0.1812% (0.28 0.02 0.02) = 0.000% HB2 SER 18 - HN ALA 2 32.14 +/- 2.46 0.000% * 0.3954% (0.61 0.02 0.02) = 0.000% HA ASN 74 - HN ALA 2 33.85 +/- 2.15 0.000% * 0.3430% (0.53 0.02 0.02) = 0.000% HA ASN 69 - HN ALA 2 33.66 +/- 2.64 0.000% * 0.3173% (0.49 0.02 0.02) = 0.000% HA ASN 100 - HN ALA 2 34.85 +/- 2.18 0.000% * 0.2923% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.31, 8.30, 124.56 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 1.72, residual support = 11.0: O HA ALA 2 - HN ALA 2 2.77 +/- 0.19 99.526% * 96.7628% (0.92 1.72 10.96) = 99.997% kept HB THR 4 - HN ALA 2 7.93 +/- 0.71 0.241% * 0.7380% (0.61 0.02 0.94) = 0.002% HA THR 4 - HN ALA 2 8.35 +/- 0.75 0.175% * 0.5002% (0.41 0.02 0.94) = 0.001% HA PHE 28 - HN ALA 2 11.68 +/- 2.60 0.050% * 0.6402% (0.53 0.02 0.02) = 0.000% HA ILE 38 - HN ALA 2 16.82 +/- 3.46 0.008% * 0.3034% (0.25 0.02 0.02) = 0.000% HA ASP- 73 - HN ALA 2 35.11 +/- 2.32 0.000% * 1.0554% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 661 (1.38, 8.30, 124.56 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 11.0: O QB ALA 2 - HN ALA 2 2.71 +/- 0.26 99.925% * 98.7812% (1.00 2.31 10.96) = 100.000% kept HG2 ARG+ 88 - HN ALA 2 10.88 +/- 2.26 0.074% * 0.3209% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ALA 2 24.00 +/- 2.87 0.000% * 0.6847% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 17 - HN ALA 2 28.85 +/- 2.45 0.000% * 0.2132% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 662 (4.82, 8.26, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.573, support = 0.0137, residual support = 0.0137: HA TRP 50 - HN ASP- 3 27.44 +/- 2.10 44.668% * 73.0184% (0.84 0.02 0.02) = 68.599% kept HA TYR 81 - HN ASP- 3 26.43 +/- 2.07 55.332% * 26.9816% (0.31 0.02 0.02) = 31.401% Distance limit 5.50 A violated in 20 structures by 21.94 A, eliminated. Peak unassigned. Peak 663 (4.66, 8.26, 119.69 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 2.33, residual support = 8.66: O HA ASP- 3 - HN ASP- 3 2.76 +/- 0.21 99.997% * 96.3587% (0.41 2.33 8.66) = 100.000% kept HA PRO 37 - HN ASP- 3 16.97 +/- 2.34 0.003% * 0.9803% (0.49 0.02 0.02) = 0.000% HA ILE 96 - HN ASP- 3 26.64 +/- 1.58 0.000% * 1.9052% (0.95 0.02 0.02) = 0.000% HA GLU- 77 - HN ASP- 3 32.74 +/- 1.86 0.000% * 0.7559% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 664 (4.31, 8.26, 119.69 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 1.94, residual support = 5.62: O HA ALA 2 - HN ASP- 3 2.54 +/- 0.41 92.991% * 97.1177% (0.92 1.94 5.62) = 99.955% kept HB THR 4 - HN ASP- 3 4.36 +/- 0.29 4.590% * 0.6571% (0.61 0.02 7.75) = 0.033% HA THR 4 - HN ASP- 3 4.93 +/- 0.54 2.326% * 0.4454% (0.41 0.02 7.75) = 0.011% HA PHE 28 - HN ASP- 3 11.05 +/- 2.36 0.091% * 0.5700% (0.53 0.02 0.02) = 0.001% HA ILE 38 - HN ASP- 3 17.52 +/- 2.69 0.002% * 0.2701% (0.25 0.02 0.02) = 0.000% HA ASP- 73 - HN ASP- 3 33.78 +/- 1.66 0.000% * 0.9397% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 665 (2.71, 8.26, 119.69 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 2.33, residual support = 8.66: O QB ASP- 3 - HN ASP- 3 2.87 +/- 0.31 100.000% * 93.4330% (0.31 2.33 8.66) = 100.000% kept HB3 TYR 97 - HN ASP- 3 26.96 +/- 1.82 0.000% * 2.5954% (1.00 0.02 0.02) = 0.000% QB ASP- 78 - HN ASP- 3 30.60 +/- 1.91 0.000% * 1.8888% (0.73 0.02 0.02) = 0.000% HB2 ASN 100 - HN ASP- 3 32.46 +/- 2.08 0.000% * 2.0828% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.38, 8.26, 119.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.39, residual support = 5.62: QB ALA 2 - HN ASP- 3 2.83 +/- 0.58 99.563% * 98.8237% (1.00 2.39 5.62) = 99.999% kept HG2 ARG+ 88 - HN ASP- 3 8.96 +/- 2.04 0.436% * 0.3097% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 60 - HN ASP- 3 24.37 +/- 2.39 0.001% * 0.6608% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 17 - HN ASP- 3 28.16 +/- 2.19 0.000% * 0.2058% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 667 (8.01, 8.00, 112.96 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 668 (7.11, 7.10, 112.96 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.96) kept Peak 669 (8.32, 7.99, 112.31 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 4.56, residual support = 19.9: HN GLY 5 - HN THR 4 3.29 +/- 0.68 94.828% * 98.8574% (0.61 4.56 19.88) = 99.983% kept HN ALA 2 - HN THR 4 6.39 +/- 0.86 4.840% * 0.2940% (0.41 0.02 0.94) = 0.015% HN VAL 7 - HN THR 4 8.94 +/- 0.86 0.329% * 0.3763% (0.53 0.02 0.02) = 0.001% HN ILE 24 - HN THR 4 21.14 +/- 1.87 0.002% * 0.2940% (0.41 0.02 0.02) = 0.000% HN LYS+ 20 - HN THR 4 30.41 +/- 1.64 0.000% * 0.1783% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 670 (4.80, 7.99, 112.31 ppm): 2 chemical-shift based assignments, quality = 0.544, support = 0.0115, residual support = 0.0115: HA TYR 81 - HN THR 4 25.53 +/- 1.64 54.398% * 53.1071% (0.95 0.02 0.02) = 57.464% kept HA TRP 50 - HN THR 4 26.35 +/- 1.74 45.602% * 46.8929% (0.84 0.02 0.02) = 42.536% Distance limit 5.50 A violated in 20 structures by 20.03 A, eliminated. Peak unassigned. Peak 671 (4.65, 7.99, 112.31 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.67, residual support = 7.75: O HA ASP- 3 - HN THR 4 2.65 +/- 0.49 100.000% * 98.9885% (0.92 3.67 7.75) = 100.000% kept HA ILE 96 - HN THR 4 25.27 +/- 1.25 0.000% * 0.4878% (0.84 0.02 0.02) = 0.000% HA GLU- 77 - HN THR 4 31.96 +/- 1.45 0.000% * 0.5237% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 672 (4.34, 7.99, 112.31 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 3.53, residual support = 25.0: O HA THR 4 - HN THR 4 2.63 +/- 0.33 65.966% * 97.3328% (0.80 3.54 25.02) = 99.779% kept O HB THR 4 - HN THR 4 3.16 +/- 0.51 34.032% * 0.4171% (0.61 0.02 25.02) = 0.221% HA ILE 38 - HN THR 4 17.60 +/- 2.27 0.001% * 0.6504% (0.95 0.02 0.02) = 0.000% HA PRO 33 - HN THR 4 16.96 +/- 1.96 0.001% * 0.4723% (0.69 0.02 0.02) = 0.000% HA1 GLY 47 - HN THR 4 26.93 +/- 2.08 0.000% * 0.2581% (0.38 0.02 0.02) = 0.000% HA ILE 14 - HN THR 4 30.62 +/- 1.79 0.000% * 0.6347% (0.92 0.02 0.02) = 0.000% HA ASP- 73 - HN THR 4 32.55 +/- 1.26 0.000% * 0.2345% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 673 (2.71, 7.99, 112.31 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 2.62, residual support = 7.75: QB ASP- 3 - HN THR 4 3.44 +/- 0.70 99.998% * 95.9811% (0.41 2.62 7.75) = 100.000% kept HB3 TYR 97 - HN THR 4 25.54 +/- 1.50 0.001% * 1.7173% (0.97 0.02 0.02) = 0.000% QB ASP- 78 - HN THR 4 30.06 +/- 1.56 0.000% * 1.0793% (0.61 0.02 0.02) = 0.000% HB2 ASN 100 - HN THR 4 31.12 +/- 1.72 0.000% * 1.2223% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (1.40, 7.99, 112.31 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 0.935, residual support = 0.935: QB ALA 2 - HN THR 4 4.40 +/- 0.70 99.853% * 95.5200% (0.69 0.94 0.94) = 99.998% kept HG13 ILE 38 - HN THR 4 14.91 +/- 2.39 0.143% * 1.5648% (0.53 0.02 0.02) = 0.002% HB3 LYS+ 60 - HN THR 4 25.01 +/- 2.16 0.005% * 2.9152% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 675 (1.17, 7.99, 112.31 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.61, residual support = 25.0: QG2 THR 4 - HN THR 4 3.27 +/- 0.75 99.957% * 98.1342% (0.90 3.61 25.02) = 100.000% kept QG2 THR 39 - HN THR 4 15.18 +/- 1.78 0.020% * 0.5253% (0.87 0.02 0.02) = 0.000% QE MET 54 - HN THR 4 15.80 +/- 1.56 0.016% * 0.2948% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 56 - HN THR 4 20.36 +/- 2.06 0.003% * 0.5844% (0.97 0.02 0.02) = 0.000% HB3 LEU 43 - HN THR 4 21.81 +/- 1.64 0.002% * 0.1869% (0.31 0.02 0.02) = 0.000% HG3 GLU- 23 - HN THR 4 23.54 +/- 2.02 0.002% * 0.1684% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 48 - HN THR 4 30.18 +/- 1.96 0.000% * 0.1061% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.82, 8.34, 110.92 ppm): 2 chemical-shift based assignments, quality = 0.575, support = 0.0122, residual support = 0.0122: HA TRP 50 - HN GLY 5 24.76 +/- 1.50 42.379% * 67.8452% (0.95 0.02 0.02) = 60.812% kept HA TYR 81 - HN GLY 5 23.41 +/- 1.22 57.621% * 32.1548% (0.45 0.02 0.02) = 39.188% Distance limit 5.50 A violated in 20 structures by 19.26 A, eliminated. Peak unassigned. Peak 677 (4.66, 8.34, 110.92 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 2.01, residual support = 2.01: HA ASP- 3 - HN GLY 5 4.77 +/- 0.58 99.934% * 95.8039% (0.41 2.01 2.01) = 99.999% kept HA PRO 37 - HN GLY 5 17.69 +/- 1.62 0.055% * 1.1297% (0.49 0.02 0.02) = 0.001% HA ILE 96 - HN GLY 5 22.82 +/- 0.85 0.010% * 2.1954% (0.95 0.02 0.02) = 0.000% HA GLU- 77 - HN GLY 5 30.02 +/- 1.03 0.002% * 0.8710% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.33, 8.34, 110.92 ppm): 7 chemical-shift based assignments, quality = 0.637, support = 2.52, residual support = 13.1: O HA THR 4 - HN GLY 5 2.82 +/- 0.65 66.539% * 48.8516% (0.97 3.82 19.88) = 66.008% kept HB THR 4 - HN GLY 5 3.77 +/- 1.07 33.182% * 50.4454% (1.00 3.82 19.88) = 33.991% HA ALA 2 - HN GLY 5 7.66 +/- 0.77 0.277% * 0.0904% (0.34 0.02 0.02) = 0.001% HA ILE 38 - HN GLY 5 17.93 +/- 1.78 0.001% * 0.2214% (0.84 0.02 0.02) = 0.000% HA PRO 33 - HN GLY 5 17.19 +/- 1.53 0.001% * 0.0524% (0.20 0.02 0.02) = 0.000% HA ASP- 73 - HN GLY 5 30.47 +/- 0.96 0.000% * 0.2299% (0.87 0.02 0.02) = 0.000% HA ILE 14 - HN GLY 5 28.93 +/- 1.32 0.000% * 0.1090% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (3.95, 8.34, 110.92 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.02, residual support = 0.02: HB THR 51 - HN GLY 5 24.69 +/- 1.60 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 19.19 A, eliminated. Peak unassigned. Peak 680 (2.16, 8.34, 110.92 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 2.52, residual support = 9.65: QG GLU- 6 - HN GLY 5 5.10 +/- 0.56 90.395% * 84.4470% (0.15 2.52 9.67) = 99.851% kept QG GLN 8 - HN GLY 5 7.70 +/- 0.84 9.253% * 1.0816% (0.25 0.02 0.02) = 0.131% HB2 PHE 84 - HN GLY 5 14.06 +/- 1.15 0.276% * 4.2993% (0.99 0.02 0.02) = 0.016% HB2 LEU 82 - HN GLY 5 20.29 +/- 0.92 0.026% * 3.8902% (0.90 0.02 0.02) = 0.001% HB2 LEU 42 - HN GLY 5 20.30 +/- 1.35 0.031% * 1.3388% (0.31 0.02 0.02) = 0.001% HB2 GLU- 59 - HN GLY 5 23.45 +/- 1.75 0.011% * 3.1498% (0.73 0.02 0.02) = 0.000% QB GLU- 68 - HN GLY 5 26.13 +/- 1.16 0.006% * 1.2061% (0.28 0.02 0.02) = 0.000% HB2 GLU- 77 - HN GLY 5 31.90 +/- 0.97 0.002% * 0.5870% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 681 (1.94, 8.34, 110.92 ppm): 9 chemical-shift based assignments, quality = 0.375, support = 2.52, residual support = 9.66: QB GLU- 6 - HN GLY 5 5.06 +/- 0.37 95.924% * 91.2377% (0.38 2.52 9.67) = 99.946% kept HB3 TYR 31 - HN GLY 5 9.81 +/- 1.56 3.923% * 1.1686% (0.61 0.02 0.02) = 0.052% QG PRO 37 - HN GLY 5 17.80 +/- 1.43 0.061% * 1.2464% (0.65 0.02 0.02) = 0.001% HB3 GLN 83 - HN GLY 5 17.55 +/- 0.99 0.065% * 1.0137% (0.53 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLY 5 23.47 +/- 1.57 0.011% * 1.7786% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN GLY 5 25.27 +/- 1.80 0.008% * 0.6572% (0.34 0.02 0.02) = 0.000% HB3 GLU- 77 - HN GLY 5 31.74 +/- 0.96 0.002% * 1.8594% (0.97 0.02 0.02) = 0.000% HB3 GLU- 16 - HN GLY 5 32.32 +/- 1.93 0.002% * 0.6572% (0.34 0.02 0.02) = 0.000% HB VAL 65 - HN GLY 5 29.06 +/- 1.62 0.003% * 0.3813% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 682 (1.17, 8.34, 110.92 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.92, residual support = 19.9: QG2 THR 4 - HN GLY 5 3.33 +/- 0.78 99.933% * 98.2753% (0.90 3.92 19.88) = 100.000% kept QG2 THR 39 - HN GLY 5 14.68 +/- 1.49 0.036% * 0.4856% (0.87 0.02 0.02) = 0.000% QE MET 54 - HN GLY 5 15.52 +/- 1.27 0.019% * 0.2725% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 56 - HN GLY 5 20.61 +/- 1.77 0.004% * 0.5402% (0.97 0.02 0.02) = 0.000% HB3 LEU 43 - HN GLY 5 19.75 +/- 1.50 0.006% * 0.1728% (0.31 0.02 0.02) = 0.000% HG3 GLU- 23 - HN GLY 5 22.68 +/- 1.65 0.002% * 0.1556% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 48 - HN GLY 5 28.33 +/- 1.68 0.001% * 0.0980% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 683 (0.43, 8.34, 110.92 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: QD2 LEU 76 - HN GLY 5 20.87 +/- 0.75 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 15.37 A, eliminated. Peak unassigned. Peak 684 (4.80, 8.21, 120.09 ppm): 2 chemical-shift based assignments, quality = 0.601, support = 0.0127, residual support = 0.0127: HA TYR 81 - HN GLU- 6 21.45 +/- 0.65 60.597% * 53.1071% (0.95 0.02 0.02) = 63.526% kept HA TRP 50 - HN GLU- 6 23.09 +/- 0.90 39.403% * 46.8929% (0.84 0.02 0.02) = 36.474% Distance limit 5.50 A violated in 20 structures by 15.95 A, eliminated. Peak unassigned. Peak 685 (4.45, 8.21, 120.09 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 4.39, residual support = 42.9: O HA GLU- 6 - HN GLU- 6 2.63 +/- 0.25 96.690% * 95.5713% (0.45 4.39 42.93) = 99.994% kept HA VAL 7 - HN GLU- 6 5.00 +/- 0.53 3.262% * 0.1499% (0.15 0.02 38.22) = 0.005% HA TYR 31 - HN GLU- 6 10.41 +/- 1.11 0.046% * 0.9629% (0.99 0.02 0.02) = 0.000% HA VAL 61 - HN GLU- 6 21.50 +/- 0.98 0.000% * 0.8968% (0.92 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLU- 6 21.63 +/- 1.17 0.000% * 0.2998% (0.31 0.02 0.02) = 0.000% HB THR 64 - HN GLU- 6 25.71 +/- 0.83 0.000% * 0.4355% (0.45 0.02 0.02) = 0.000% HA ASN 100 - HN GLU- 6 27.05 +/- 0.77 0.000% * 0.5500% (0.57 0.02 0.02) = 0.000% HA ASN 74 - HN GLU- 6 26.51 +/- 0.76 0.000% * 0.4729% (0.49 0.02 0.02) = 0.000% HA TRP 67 - HN GLU- 6 22.33 +/- 0.72 0.000% * 0.1499% (0.15 0.02 0.02) = 0.000% HA ASN 69 - HN GLU- 6 28.59 +/- 0.72 0.000% * 0.5111% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 686 (3.95, 8.21, 120.09 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.02, residual support = 0.02: HB THR 51 - HN GLU- 6 23.29 +/- 0.88 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 17.79 A, eliminated. Peak unassigned. Peak 687 (2.21, 8.21, 120.09 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 4.02, residual support = 42.9: QG GLU- 6 - HN GLU- 6 2.92 +/- 0.62 99.991% * 97.4353% (0.69 4.02 42.93) = 100.000% kept HB2 PRO 25 - HN GLU- 6 16.18 +/- 1.17 0.005% * 0.1760% (0.25 0.02 0.02) = 0.000% HB2 LEU 42 - HN GLU- 6 18.56 +/- 0.84 0.003% * 0.3164% (0.45 0.02 0.02) = 0.000% QG GLU- 77 - HN GLU- 6 26.77 +/- 0.64 0.000% * 0.6514% (0.92 0.02 0.02) = 0.000% QB GLU- 68 - HN GLU- 6 24.62 +/- 0.60 0.000% * 0.3435% (0.49 0.02 0.02) = 0.000% HB2 MET 101 - HN GLU- 6 30.29 +/- 2.06 0.000% * 0.5650% (0.80 0.02 0.02) = 0.000% HB2 GLU- 77 - HN GLU- 6 29.91 +/- 0.51 0.000% * 0.5124% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.93, 8.21, 120.09 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 4.01, residual support = 42.9: O QB GLU- 6 - HN GLU- 6 2.99 +/- 0.37 99.719% * 96.9569% (0.87 4.01 42.93) = 99.998% kept HB3 TYR 31 - HN GLU- 6 8.95 +/- 0.96 0.276% * 0.5526% (0.99 0.02 0.02) = 0.002% QG PRO 37 - HN GLU- 6 17.75 +/- 0.98 0.003% * 0.5563% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 6 22.35 +/- 1.03 0.001% * 0.5000% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN GLU- 6 24.43 +/- 1.20 0.000% * 0.4657% (0.84 0.02 0.02) = 0.000% HB VAL 71 - HN GLU- 6 25.36 +/- 0.71 0.000% * 0.2093% (0.38 0.02 0.02) = 0.000% HB3 GLU- 16 - HN GLU- 6 30.76 +/- 1.15 0.000% * 0.4657% (0.84 0.02 0.02) = 0.000% HB3 GLU- 77 - HN GLU- 6 29.77 +/- 0.62 0.000% * 0.2934% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 689 (1.37, 8.21, 120.09 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 0.0171, residual support = 0.0171: HG2 ARG+ 88 - HN GLU- 6 5.40 +/- 1.31 79.644% * 30.8647% (0.92 0.02 0.02) = 85.631% kept QB ALA 2 - HN GLU- 6 7.47 +/- 1.16 20.291% * 20.2795% (0.61 0.02 0.02) = 14.334% QG LYS+ 55 - HN GLU- 6 22.00 +/- 0.83 0.031% * 13.7457% (0.41 0.02 0.02) = 0.015% HG2 LYS+ 17 - HN GLU- 6 24.75 +/- 1.16 0.016% * 26.7729% (0.80 0.02 0.02) = 0.015% HB3 LYS+ 60 - HN GLU- 6 23.71 +/- 1.26 0.019% * 8.3372% (0.25 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 8 structures by 0.49 A, eliminated. Peak unassigned. Peak 690 (0.95, 8.21, 120.09 ppm): 7 chemical-shift based assignments, quality = 0.425, support = 0.0189, residual support = 0.0189: QG2 ILE 85 - HN GLU- 6 7.82 +/- 0.43 97.053% * 8.5422% (0.45 0.02 0.02) = 94.742% kept QG2 VAL 52 - HN GLU- 6 16.73 +/- 0.70 1.107% * 15.9146% (0.84 0.02 0.02) = 2.014% QD2 LEU 82 - HN GLU- 6 17.35 +/- 0.54 0.845% * 18.6760% (0.98 0.02 0.02) = 1.803% HG3 LYS+ 56 - HN GLU- 6 20.68 +/- 1.60 0.349% * 19.0533% (1.00 0.02 0.02) = 0.759% QG2 ILE 14 - HN GLU- 6 23.23 +/- 0.90 0.153% * 19.0110% (1.00 0.02 0.02) = 0.333% QG2 THR 64 - HN GLU- 6 19.89 +/- 0.75 0.399% * 4.2419% (0.22 0.02 0.02) = 0.194% HB3 ARG+ 48 - HN GLU- 6 25.21 +/- 1.08 0.093% * 14.5610% (0.76 0.02 0.02) = 0.155% Distance limit 5.50 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 691 (0.49, 8.21, 120.09 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.23, residual support = 38.2: QG2 VAL 7 - HN GLU- 6 4.73 +/- 0.61 100.000% *100.0000% (0.84 4.23 38.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 692 (0.29, 8.21, 120.09 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.55, residual support = 38.2: QG1 VAL 7 - HN GLU- 6 4.84 +/- 0.62 99.885% * 99.7118% (0.87 3.55 38.22) = 100.000% kept QD1 LEU 63 - HN GLU- 6 15.97 +/- 0.61 0.089% * 0.1441% (0.22 0.02 0.02) = 0.000% QG1 VAL 71 - HN GLU- 6 19.65 +/- 0.50 0.026% * 0.1441% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 693 (4.84, 8.30, 118.30 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: HA ASP- 78 - HN VAL 7 24.11 +/- 0.30 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 18.61 A, eliminated. Peak unassigned. Peak 694 (4.61, 8.30, 118.30 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 0.02, residual support = 0.02: HA1 GLY 79 - HN VAL 7 25.38 +/- 0.27 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 19.88 A, eliminated. Peak unassigned. Peak 695 (4.44, 8.30, 118.30 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.38, residual support = 38.2: O HA GLU- 6 - HN VAL 7 2.75 +/- 0.30 99.917% * 98.4896% (0.95 4.38 38.22) = 100.000% kept HA TYR 31 - HN VAL 7 9.31 +/- 0.51 0.080% * 0.3453% (0.73 0.02 22.99) = 0.000% HA TRP 67 - HN VAL 7 18.22 +/- 0.50 0.001% * 0.2884% (0.61 0.02 0.02) = 0.000% HA VAL 61 - HN VAL 7 19.01 +/- 0.50 0.001% * 0.1955% (0.41 0.02 0.02) = 0.000% HB THR 64 - HN VAL 7 22.21 +/- 0.44 0.000% * 0.4498% (0.95 0.02 0.02) = 0.000% HA1 GLY 98 - HN VAL 7 22.06 +/- 0.32 0.000% * 0.2315% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 697 (2.19, 8.30, 118.30 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.97, residual support = 38.2: QG GLU- 6 - HN VAL 7 2.92 +/- 0.66 99.143% * 98.0414% (1.00 4.97 38.22) = 99.999% kept HB2 PHE 84 - HN VAL 7 8.06 +/- 0.79 0.839% * 0.0880% (0.22 0.02 0.02) = 0.001% HB2 LEU 42 - HN VAL 7 14.41 +/- 0.57 0.015% * 0.3737% (0.95 0.02 0.02) = 0.000% QB GLU- 68 - HN VAL 7 21.05 +/- 0.41 0.001% * 0.3813% (0.97 0.02 0.02) = 0.000% QG GLU- 77 - HN VAL 7 23.41 +/- 0.46 0.001% * 0.3427% (0.87 0.02 0.02) = 0.000% HB2 GLU- 77 - HN VAL 7 26.24 +/- 0.24 0.000% * 0.3916% (0.99 0.02 0.02) = 0.000% HB2 MET 101 - HN VAL 7 26.82 +/- 1.69 0.000% * 0.3813% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 698 (1.90, 8.30, 118.30 ppm): 11 chemical-shift based assignments, quality = 0.411, support = 3.94, residual support = 38.2: QB GLU- 6 - HN VAL 7 2.23 +/- 0.49 91.990% * 94.7747% (0.41 3.94 38.22) = 99.960% kept O HB VAL 7 - HN VAL 7 3.65 +/- 0.15 7.856% * 0.4396% (0.38 0.02 94.29) = 0.040% HB3 TYR 31 - HN VAL 7 7.20 +/- 0.54 0.150% * 0.2607% (0.22 0.02 22.99) = 0.000% QB PHE 70 - HN VAL 7 16.63 +/- 0.40 0.001% * 0.2920% (0.25 0.02 0.02) = 0.000% QB LYS+ 80 - HN VAL 7 18.75 +/- 0.26 0.000% * 0.5251% (0.45 0.02 0.02) = 0.000% HB VAL 71 - HN VAL 7 21.30 +/- 0.59 0.000% * 1.0504% (0.90 0.02 0.02) = 0.000% QG PRO 37 - HN VAL 7 16.50 +/- 0.36 0.001% * 0.2318% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 17 - HN VAL 7 22.81 +/- 1.07 0.000% * 0.8505% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN VAL 7 22.37 +/- 0.81 0.000% * 0.5251% (0.45 0.02 0.02) = 0.000% HB3 GLU- 59 - HN VAL 7 23.22 +/- 0.74 0.000% * 0.5251% (0.45 0.02 0.02) = 0.000% HB3 GLU- 16 - HN VAL 7 27.48 +/- 0.99 0.000% * 0.5251% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 699 (0.95, 8.30, 118.30 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.32, residual support = 3.32: QG2 ILE 85 - HN VAL 7 5.14 +/- 0.22 99.229% * 93.9387% (0.45 3.32 3.32) = 99.991% kept QG2 VAL 52 - HN VAL 7 13.34 +/- 0.57 0.354% * 1.0547% (0.84 0.02 0.02) = 0.004% QD2 LEU 82 - HN VAL 7 14.15 +/- 0.42 0.241% * 1.2377% (0.98 0.02 0.02) = 0.003% HG3 LYS+ 56 - HN VAL 7 18.44 +/- 1.31 0.052% * 1.2627% (1.00 0.02 0.02) = 0.001% QG2 ILE 14 - HN VAL 7 20.52 +/- 0.75 0.026% * 1.2599% (1.00 0.02 0.02) = 0.000% QG2 THR 64 - HN VAL 7 17.12 +/- 0.40 0.076% * 0.2811% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN VAL 7 21.23 +/- 0.89 0.022% * 0.9650% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 700 (0.50, 8.30, 118.30 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 6.51, residual support = 94.3: QG2 VAL 7 - HN VAL 7 2.09 +/- 0.20 99.996% * 99.8894% (0.95 6.51 94.29) = 100.000% kept QG2 ILE 95 - HN VAL 7 11.65 +/- 0.27 0.004% * 0.1106% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (0.29, 8.30, 118.30 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.95, residual support = 94.3: QG1 VAL 7 - HN VAL 7 3.43 +/- 0.29 99.947% * 99.8278% (0.87 5.95 94.29) = 100.000% kept QD1 LEU 63 - HN VAL 7 12.73 +/- 0.41 0.044% * 0.0861% (0.22 0.02 0.02) = 0.000% QG1 VAL 71 - HN VAL 7 16.29 +/- 0.36 0.010% * 0.0861% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 702 (3.14, 8.30, 118.30 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 22.7: HB3 TYR 86 - HN VAL 7 3.51 +/- 0.85 99.441% * 98.2224% (0.99 3.30 22.69) = 99.999% kept HD3 ARG+ 90 - HN VAL 7 9.36 +/- 0.53 0.550% * 0.0813% (0.14 0.02 4.44) = 0.000% HB2 PHE 13 - HN VAL 7 21.13 +/- 1.13 0.004% * 0.5389% (0.90 0.02 0.02) = 0.000% QB HIS 99 - HN VAL 7 22.07 +/- 0.41 0.003% * 0.5890% (0.98 0.02 0.02) = 0.000% HD2 ARG+ 48 - HN VAL 7 22.45 +/- 0.84 0.002% * 0.5684% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 703 (3.24, 8.30, 118.30 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.5, residual support = 36.3: HD2 ARG+ 88 - HN VAL 7 5.13 +/- 0.49 100.000% *100.0000% (0.41 1.50 36.27) = 100.000% kept Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 704 (7.02, 8.30, 118.30 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 0.0184, residual support = 0.0184: QE PHE 32 - HN VAL 7 11.22 +/- 0.45 87.597% * 26.7813% (0.87 0.02 0.02) = 92.109% kept HE3 TRP 67 - HN VAL 7 16.19 +/- 0.54 9.925% * 12.6928% (0.41 0.02 0.02) = 4.946% HZ2 TRP 50 - HN VAL 7 21.75 +/- 0.71 1.721% * 30.2630% (0.98 0.02 0.02) = 2.045% HD2 HIS 99 - HN VAL 7 25.12 +/- 1.43 0.757% * 30.2630% (0.98 0.02 0.02) = 0.900% Distance limit 5.50 A violated in 20 structures by 5.72 A, eliminated. Peak unassigned. Peak 705 (7.13, 8.30, 118.30 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD PHE 92 - HN VAL 7 8.52 +/- 0.88 23.010% * 30.3295% (0.90 0.02 0.02) = 49.433% QD PHE 28 - HN VAL 7 6.80 +/- 0.54 72.934% * 8.4327% (0.25 0.02 0.02) = 43.564% HN PHE 32 - HN VAL 7 11.14 +/- 0.40 3.792% * 24.5573% (0.73 0.02 0.02) = 6.595% HZ2 TRP 67 - HN VAL 7 18.58 +/- 0.47 0.178% * 28.2477% (0.84 0.02 0.02) = 0.357% HD1 TRP 50 - HN VAL 7 21.06 +/- 0.67 0.085% * 8.4327% (0.25 0.02 0.02) = 0.051% Peak unassigned. Peak 706 (8.65, 8.30, 118.30 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 6.4, residual support = 68.5: T HN GLN 8 - HN VAL 7 4.17 +/- 0.07 100.000% *100.0000% (0.61 6.40 68.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 707 (9.62, 8.30, 118.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.6, residual support = 22.7: T HN TYR 86 - HN VAL 7 3.91 +/- 0.33 98.163% * 99.1386% (0.69 4.60 22.69) = 99.988% kept HN ILE 85 - HN VAL 7 7.85 +/- 0.41 1.814% * 0.6259% (1.00 0.02 3.32) = 0.012% HN VAL 52 - HN VAL 7 16.00 +/- 0.44 0.023% * 0.2354% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 708 (8.32, 8.64, 119.17 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 6.4, residual support = 68.5: T HN VAL 7 - HN GLN 8 4.17 +/- 0.07 97.882% * 99.0130% (0.53 6.40 68.49) = 99.992% kept HN GLY 5 - HN GLN 8 8.57 +/- 1.10 1.904% * 0.3567% (0.61 0.02 0.02) = 0.007% HN ALA 2 - HN GLN 8 13.78 +/- 1.80 0.109% * 0.2418% (0.41 0.02 0.02) = 0.000% HN ILE 24 - HN GLN 8 13.23 +/- 0.52 0.099% * 0.2418% (0.41 0.02 0.02) = 0.000% HN LYS+ 20 - HN GLN 8 21.40 +/- 0.59 0.005% * 0.1467% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 709 (9.62, 8.64, 119.17 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 2.47, residual support = 9.2: HN TYR 86 - HN GLN 8 5.33 +/- 0.28 89.345% * 98.4081% (0.69 2.47 9.21) = 99.861% kept HN ILE 85 - HN GLN 8 7.69 +/- 0.30 10.530% * 1.1568% (1.00 0.02 43.71) = 0.138% HN VAL 52 - HN GLN 8 16.09 +/- 0.30 0.124% * 0.4351% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Peak 710 (8.81, 8.64, 119.17 ppm): 2 chemical-shift based assignments, quality = 0.725, support = 0.02, residual support = 0.02: HN PHE 84 - HN GLN 8 6.89 +/- 0.29 99.643% * 74.4386% (0.73 0.02 0.02) = 99.877% kept HN ARG+ 53 - HN GLN 8 17.69 +/- 0.36 0.357% * 25.5614% (0.25 0.02 0.02) = 0.123% Distance limit 5.50 A violated in 20 structures by 1.39 A, eliminated. Peak unassigned. Peak 711 (7.01, 8.64, 119.17 ppm): 5 chemical-shift based assignments, quality = 0.233, support = 0.0136, residual support = 0.0136: HE ARG+ 90 - HN GLN 8 8.17 +/- 0.30 70.789% * 11.7799% (0.34 0.02 0.02) = 68.200% kept QE PHE 32 - HN GLN 8 9.65 +/- 0.40 26.850% * 11.7799% (0.34 0.02 0.02) = 25.868% HE3 TRP 67 - HN GLN 8 14.79 +/- 0.45 2.050% * 31.8791% (0.92 0.02 0.02) = 5.344% HZ2 TRP 50 - HN GLN 8 22.02 +/- 0.48 0.187% * 26.3920% (0.76 0.02 0.02) = 0.403% HD2 HIS 99 - HN GLN 8 23.67 +/- 1.16 0.125% * 18.1692% (0.53 0.02 0.02) = 0.185% Distance limit 5.50 A violated in 20 structures by 2.67 A, eliminated. Peak unassigned. Peak 712 (6.21, 8.64, 119.17 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.38, residual support = 124.6: O HA GLN 8 - HN GLN 8 2.85 +/- 0.01 100.000% *100.0000% (1.00 5.38 124.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 713 (4.48, 8.64, 119.17 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.77, residual support = 68.5: O HA VAL 7 - HN GLN 8 2.19 +/- 0.00 99.997% * 98.3372% (1.00 5.77 68.49) = 100.000% kept HA MET 1 - HN GLN 8 15.57 +/- 1.75 0.001% * 0.3233% (0.95 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLN 8 16.50 +/- 0.78 0.001% * 0.3233% (0.95 0.02 0.02) = 0.000% HA VAL 61 - HN GLN 8 16.46 +/- 0.48 0.001% * 0.1166% (0.34 0.02 0.02) = 0.000% HA ASN 74 - HN GLN 8 21.58 +/- 0.50 0.000% * 0.2737% (0.80 0.02 0.02) = 0.000% HA ASN 100 - HN GLN 8 21.77 +/- 0.79 0.000% * 0.2482% (0.73 0.02 0.02) = 0.000% HA ASN 69 - HN GLN 8 23.52 +/- 0.36 0.000% * 0.2612% (0.76 0.02 0.02) = 0.000% HB2 SER 18 - HN GLN 8 20.84 +/- 0.74 0.000% * 0.1166% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.39, 8.64, 119.17 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.95, residual support = 124.6: O HB2 GLN 8 - HN GLN 8 3.48 +/- 0.38 99.857% * 99.2541% (0.98 5.95 124.60) = 100.000% kept HB3 ASP- 89 - HN GLN 8 11.91 +/- 0.53 0.077% * 0.3218% (0.95 0.02 0.02) = 0.000% QG PRO 35 - HN GLN 8 12.53 +/- 0.42 0.055% * 0.0525% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 56 - HN GLN 8 16.64 +/- 1.52 0.010% * 0.1926% (0.57 0.02 0.02) = 0.000% HG3 GLU- 68 - HN GLN 8 23.34 +/- 0.40 0.001% * 0.1790% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.19, 8.64, 119.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 2.63, residual support = 2.61: QG GLU- 6 - HN GLN 8 4.18 +/- 0.20 90.750% * 96.3547% (1.00 2.63 2.61) = 99.982% kept HB2 PHE 84 - HN GLN 8 6.49 +/- 0.71 9.163% * 0.1637% (0.22 0.02 0.02) = 0.017% HB2 LEU 42 - HN GLN 8 13.97 +/- 0.48 0.069% * 0.6956% (0.95 0.02 0.02) = 0.001% QB GLU- 68 - HN GLN 8 19.66 +/- 0.39 0.009% * 0.7096% (0.97 0.02 0.02) = 0.000% QG GLU- 77 - HN GLN 8 21.35 +/- 0.35 0.005% * 0.6379% (0.87 0.02 0.02) = 0.000% HB2 GLU- 77 - HN GLN 8 23.84 +/- 0.15 0.003% * 0.7288% (0.99 0.02 0.02) = 0.000% HB2 MET 101 - HN GLN 8 25.23 +/- 1.61 0.002% * 0.7096% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 716 (1.89, 8.64, 119.17 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.77, residual support = 68.5: HB VAL 7 - HN GLN 8 3.59 +/- 0.08 99.966% * 98.4684% (0.90 5.77 68.49) = 100.000% kept QB PHE 70 - HN GLN 8 16.04 +/- 0.26 0.013% * 0.2910% (0.76 0.02 0.02) = 0.000% QB LYS+ 80 - HN GLN 8 16.70 +/- 0.27 0.010% * 0.3602% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 17 - HN GLN 8 19.71 +/- 1.17 0.004% * 0.3774% (0.99 0.02 0.02) = 0.000% HB3 GLU- 59 - HN GLN 8 20.07 +/- 0.75 0.003% * 0.3602% (0.95 0.02 0.02) = 0.000% HB VAL 71 - HN GLN 8 19.69 +/- 0.69 0.004% * 0.1429% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (0.49, 8.64, 119.17 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.11, residual support = 68.5: QG2 VAL 7 - HN GLN 8 4.37 +/- 0.10 100.000% *100.0000% (0.84 6.11 68.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 718 (0.29, 8.64, 119.17 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 6.11, residual support = 68.5: QG1 VAL 7 - HN GLN 8 3.60 +/- 0.26 99.866% * 99.8323% (0.87 6.11 68.49) = 100.000% kept QD1 LEU 63 - HN GLN 8 11.42 +/- 0.36 0.112% * 0.0839% (0.22 0.02 0.02) = 0.000% QG1 VAL 71 - HN GLN 8 14.83 +/- 0.33 0.023% * 0.0839% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (0.95, 8.64, 119.17 ppm): 7 chemical-shift based assignments, quality = 0.42, support = 0.0187, residual support = 41.0: QG2 ILE 85 - HN GLN 8 6.11 +/- 0.26 96.639% * 8.5422% (0.45 0.02 43.71) = 93.744% kept QD2 LEU 82 - HN GLN 8 12.42 +/- 0.33 1.437% * 18.6760% (0.98 0.02 0.02) = 3.047% QG2 VAL 52 - HN GLN 8 12.95 +/- 0.44 1.127% * 15.9146% (0.84 0.02 0.02) = 2.037% HG3 LYS+ 56 - HN GLN 8 16.71 +/- 1.38 0.269% * 19.0533% (1.00 0.02 0.02) = 0.581% QG2 ILE 14 - HN GLN 8 17.82 +/- 0.87 0.169% * 19.0110% (1.00 0.02 0.02) = 0.365% QG2 THR 64 - HN GLN 8 15.98 +/- 0.35 0.314% * 4.2419% (0.22 0.02 0.02) = 0.151% HB3 ARG+ 48 - HN GLN 8 22.18 +/- 0.73 0.045% * 14.5610% (0.76 0.02 0.02) = 0.075% Distance limit 5.50 A violated in 20 structures by 0.61 A, eliminated. Peak unassigned. Peak 720 (6.67, 7.46, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.645, support = 2.31, residual support = 124.6: O HE22 GLN 8 - HE21 GLN 8 1.73 +/- 0.00 99.994% * 99.2482% (0.65 2.31 124.60) = 100.000% kept QE TYR 93 - HE21 GLN 8 8.80 +/- 0.65 0.006% * 0.7518% (0.56 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 721 (6.87, 7.46, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.203, support = 0.0163, residual support = 0.0163: HZ3 TRP 50 - HE21 GLN 8 16.62 +/- 0.76 73.303% * 61.7748% (0.25 0.02 0.02) = 81.608% kept QD PHE 62 - HE21 GLN 8 19.71 +/- 0.44 26.697% * 38.2252% (0.15 0.02 0.02) = 18.392% Distance limit 5.50 A violated in 20 structures by 11.12 A, eliminated. Peak unassigned. Peak 722 (8.65, 7.46, 110.90 ppm): 1 chemical-shift based assignment, quality = 0.605, support = 5.0, residual support = 124.6: HN GLN 8 - HE21 GLN 8 5.17 +/- 0.31 100.000% *100.0000% (0.61 5.00 124.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 723 (2.37, 7.46, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.525, support = 4.39, residual support = 124.6: HB2 GLN 8 - HE21 GLN 8 2.75 +/- 0.51 99.980% * 97.1272% (0.52 4.39 124.60) = 100.000% kept HB3 ASP- 89 - HE21 GLN 8 13.54 +/- 1.11 0.015% * 0.7030% (0.83 0.02 0.02) = 0.000% QG PRO 35 - HE21 GLN 8 16.83 +/- 0.47 0.003% * 0.5105% (0.61 0.02 0.02) = 0.000% HE3 LYS+ 56 - HE21 GLN 8 20.81 +/- 1.30 0.001% * 0.8342% (0.99 0.02 0.02) = 0.000% HG3 GLU- 68 - HE21 GLN 8 23.74 +/- 0.50 0.000% * 0.8250% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 724 (2.57, 7.46, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.39, support = 0.019, residual support = 0.019: HG3 MET 10 - HE21 GLN 8 7.01 +/- 1.21 94.818% * 11.0368% (0.41 0.02 0.02) = 95.156% kept HB3 TYR 81 - HE21 GLN 8 12.92 +/- 0.83 3.248% * 8.2860% (0.31 0.02 0.02) = 2.448% HB3 PHE 13 - HE21 GLN 8 17.82 +/- 1.42 0.442% * 21.4967% (0.80 0.02 0.02) = 0.864% HD3 PRO 35 - HE21 GLN 8 20.63 +/- 0.45 0.232% * 20.5166% (0.76 0.02 0.02) = 0.432% HB3 ASN 100 - HE21 GLN 8 18.42 +/- 1.07 0.402% * 11.0368% (0.41 0.02 0.02) = 0.403% HE2 LYS+ 56 - HE21 GLN 8 19.79 +/- 0.86 0.267% * 15.1990% (0.56 0.02 0.02) = 0.368% HG3 MET 1 - HE21 GLN 8 21.22 +/- 2.22 0.280% * 8.2860% (0.31 0.02 0.02) = 0.211% HG2 MET 1 - HE21 GLN 8 21.03 +/- 2.21 0.312% * 4.1422% (0.15 0.02 0.02) = 0.118% Distance limit 5.50 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 725 (2.22, 7.46, 110.90 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 4.68, residual support = 124.6: HB3 GLN 8 - HE21 GLN 8 2.10 +/- 0.28 94.798% * 97.1994% (0.28 4.68 124.60) = 99.983% kept QG GLU- 6 - HE21 GLN 8 4.48 +/- 1.20 5.200% * 0.2958% (0.20 0.02 2.61) = 0.017% HB2 PRO 25 - HE21 GLN 8 14.13 +/- 0.85 0.002% * 1.1422% (0.76 0.02 0.02) = 0.000% QG GLU- 77 - HE21 GLN 8 20.58 +/- 0.82 0.000% * 0.6144% (0.41 0.02 0.02) = 0.000% HB2 MET 101 - HE21 GLN 8 22.40 +/- 1.77 0.000% * 0.4155% (0.28 0.02 0.02) = 0.000% HB2 GLU- 77 - HE21 GLN 8 22.64 +/- 0.84 0.000% * 0.3327% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.83, 7.46, 110.90 ppm): 9 chemical-shift based assignments, quality = 0.951, support = 0.0192, residual support = 0.0192: QE MET 10 - HE21 GLN 8 5.71 +/- 1.15 94.853% * 15.6863% (0.99 0.02 0.02) = 96.123% kept HD3 PRO 25 - HE21 GLN 8 12.14 +/- 0.55 1.633% * 13.2193% (0.83 0.02 0.02) = 1.395% HB3 ARG+ 90 - HE21 GLN 8 14.64 +/- 0.91 0.841% * 15.6863% (0.99 0.02 0.02) = 0.852% HB3 LYS+ 11 - HE21 GLN 8 12.46 +/- 0.90 1.285% * 8.3266% (0.52 0.02 0.02) = 0.691% HB ILE 24 - HE21 GLN 8 14.96 +/- 0.37 0.513% * 15.6863% (0.99 0.02 0.02) = 0.520% QB MET 54 - HE21 GLN 8 15.09 +/- 0.49 0.542% * 5.9398% (0.37 0.02 0.02) = 0.208% HG3 PRO 33 - HE21 GLN 8 18.18 +/- 0.58 0.178% * 12.0949% (0.76 0.02 0.02) = 0.139% HB3 PRO 33 - HE21 GLN 8 20.19 +/- 0.55 0.094% * 8.9602% (0.56 0.02 0.02) = 0.054% QB LYS+ 72 - HE21 GLN 8 21.22 +/- 0.63 0.061% * 4.4003% (0.28 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 8 structures by 0.50 A, eliminated. Peak unassigned. Peak 727 (1.54, 7.46, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.486, support = 1.5, residual support = 43.7: HG12 ILE 85 - HE21 GLN 8 4.87 +/- 0.59 99.929% * 96.7852% (0.49 1.50 43.71) = 99.999% kept HG2 GLU- 23 - HE21 GLN 8 17.03 +/- 0.62 0.064% * 1.1886% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 72 - HE21 GLN 8 24.55 +/- 0.63 0.007% * 2.0261% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 728 (0.88, 7.46, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 2.96, residual support = 43.7: QD1 ILE 85 - HE21 GLN 8 3.09 +/- 0.94 96.188% * 99.2088% (1.00 2.96 43.71) = 99.991% kept QD1 ILE 95 - HE21 GLN 8 6.15 +/- 0.63 3.803% * 0.2294% (0.34 0.02 0.02) = 0.009% QD2 LEU 26 - HE21 GLN 8 16.89 +/- 0.60 0.009% * 0.5617% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 729 (0.98, 7.46, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.833, support = 6.5, residual support = 43.7: QG2 ILE 85 - HE21 GLN 8 2.80 +/- 0.71 99.960% * 98.5267% (0.83 6.50 43.71) = 100.000% kept QG1 VAL 40 - HE21 GLN 8 13.50 +/- 0.71 0.014% * 0.3436% (0.94 0.02 0.02) = 0.000% QD1 ILE 38 - HE21 GLN 8 13.62 +/- 0.82 0.014% * 0.2908% (0.80 0.02 0.02) = 0.000% HG LEU 76 - HE21 GLN 8 16.73 +/- 1.16 0.005% * 0.3436% (0.94 0.02 0.02) = 0.000% QG2 THR 64 - HE21 GLN 8 18.31 +/- 0.38 0.003% * 0.3600% (0.99 0.02 0.02) = 0.000% QG2 ILE 14 - HE21 GLN 8 18.56 +/- 0.84 0.003% * 0.0719% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 56 - HE21 GLN 8 20.87 +/- 1.35 0.001% * 0.0636% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 730 (6.90, 6.66, 110.90 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 0.02, residual support = 0.02: QD PHE 62 - HE22 GLN 8 20.92 +/- 0.41 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 15.42 A, eliminated. Peak unassigned. Peak 731 (7.47, 6.66, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 2.31, residual support = 124.6: O T HE21 GLN 8 - HE22 GLN 8 1.73 +/- 0.00 99.999% * 95.4629% (0.72 2.31 124.60) = 100.000% kept HN TYR 31 - HE22 GLN 8 14.31 +/- 0.46 0.000% * 0.8696% (0.76 0.02 0.02) = 0.000% HN GLU- 30 - HE22 GLN 8 15.44 +/- 0.57 0.000% * 0.9504% (0.83 0.02 0.02) = 0.000% HN LEU 76 - HE22 GLN 8 19.48 +/- 0.61 0.000% * 1.1278% (0.98 0.02 0.02) = 0.000% HN THR 39 - HE22 GLN 8 18.74 +/- 0.80 0.000% * 0.5986% (0.52 0.02 0.02) = 0.000% HN VAL 71 - HE22 GLN 8 20.25 +/- 0.46 0.000% * 0.4270% (0.37 0.02 0.02) = 0.000% HN LYS+ 60 - HE22 GLN 8 24.23 +/- 0.63 0.000% * 0.3881% (0.34 0.02 0.02) = 0.000% HD21 ASN 75 - HE22 GLN 8 23.30 +/- 1.36 0.000% * 0.1756% (0.15 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 732 (2.37, 6.66, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.521, support = 3.77, residual support = 124.6: HB2 GLN 8 - HE22 GLN 8 3.74 +/- 0.33 99.949% * 96.6742% (0.52 3.77 124.60) = 100.000% kept HB3 ASP- 89 - HE22 GLN 8 14.67 +/- 1.08 0.038% * 0.8139% (0.83 0.02 0.02) = 0.000% QG PRO 35 - HE22 GLN 8 17.98 +/- 0.41 0.009% * 0.5910% (0.60 0.02 0.02) = 0.000% HE3 LYS+ 56 - HE22 GLN 8 22.23 +/- 1.32 0.003% * 0.9658% (0.98 0.02 0.02) = 0.000% HG3 GLU- 68 - HE22 GLN 8 24.99 +/- 0.35 0.001% * 0.9551% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.22, 6.66, 110.90 ppm): 6 chemical-shift based assignments, quality = 0.275, support = 3.93, residual support = 124.5: HB3 GLN 8 - HE22 GLN 8 3.61 +/- 0.30 76.798% * 96.6892% (0.28 3.94 124.60) = 99.891% kept QG GLU- 6 - HE22 GLN 8 4.75 +/- 1.09 23.174% * 0.3496% (0.20 0.02 2.61) = 0.109% HB2 PRO 25 - HE22 GLN 8 15.06 +/- 0.96 0.023% * 1.3502% (0.76 0.02 0.02) = 0.000% QG GLU- 77 - HE22 GLN 8 21.29 +/- 0.76 0.002% * 0.7263% (0.41 0.02 0.02) = 0.000% HB2 MET 101 - HE22 GLN 8 22.64 +/- 1.91 0.002% * 0.4912% (0.28 0.02 0.02) = 0.000% HB2 GLU- 77 - HE22 GLN 8 23.28 +/- 0.59 0.001% * 0.3933% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 734 (0.89, 6.66, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.601, support = 2.0, residual support = 43.7: QD1 ILE 85 - HE22 GLN 8 3.39 +/- 0.76 99.968% * 97.6302% (0.60 2.00 43.71) = 100.000% kept QD1 LEU 26 - HE22 GLN 8 16.02 +/- 0.58 0.021% * 0.8470% (0.52 0.02 0.02) = 0.000% QD2 LEU 26 - HE22 GLN 8 17.79 +/- 0.67 0.011% * 1.5229% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 735 (0.99, 6.66, 110.90 ppm): 6 chemical-shift based assignments, quality = 0.306, support = 5.3, residual support = 43.7: QG2 ILE 85 - HE22 GLN 8 3.24 +/- 1.07 99.666% * 95.6850% (0.31 5.30 43.71) = 99.998% kept QG2 THR 91 - HE22 GLN 8 10.46 +/- 0.89 0.244% * 0.5694% (0.48 0.02 0.02) = 0.001% QD1 ILE 38 - HE22 GLN 8 14.68 +/- 0.70 0.033% * 1.1290% (0.96 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 8 14.76 +/- 0.64 0.034% * 0.9771% (0.83 0.02 0.02) = 0.000% HG LEU 76 - HE22 GLN 8 17.63 +/- 0.96 0.015% * 0.9771% (0.83 0.02 0.02) = 0.000% QG2 THR 64 - HE22 GLN 8 19.55 +/- 0.32 0.008% * 0.6623% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 736 (8.79, 8.55, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 4.57, residual support = 27.5: HN PHE 84 - HN PHE 9 2.63 +/- 0.28 99.998% * 98.5186% (0.22 4.57 27.46) = 100.000% kept HN ARG+ 53 - HN PHE 9 15.94 +/- 0.30 0.002% * 1.4814% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 737 (9.63, 8.55, 115.02 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 1.55, residual support = 3.22: HN ILE 85 - HN PHE 9 5.15 +/- 0.17 63.495% * 97.7252% (0.61 1.55 3.23) = 99.755% kept HN TYR 86 - HN PHE 9 5.67 +/- 0.33 36.366% * 0.4112% (0.20 0.02 0.02) = 0.240% HN VAL 52 - HN PHE 9 14.37 +/- 0.29 0.138% * 1.8636% (0.90 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 738 (7.30, 8.55, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 0.801, residual support = 0.801: HE21 GLN 83 - HN PHE 9 4.63 +/- 0.96 99.641% * 97.5632% (0.34 0.80 0.80) = 99.991% kept QD PHE 36 - HN PHE 9 12.77 +/- 0.41 0.359% * 2.4368% (0.34 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 739 (7.15, 8.55, 115.02 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 0.0168, residual support = 0.132: QD PHE 92 - HN PHE 9 6.96 +/- 0.53 92.992% * 12.1987% (0.38 0.02 0.16) = 83.830% kept HN PHE 32 - HN PHE 9 12.17 +/- 0.38 3.514% * 32.2153% (0.99 0.02 1.50) = 8.366% HZ2 TRP 67 - HN PHE 9 12.34 +/- 0.38 3.184% * 30.7464% (0.95 0.02 0.02) = 7.234% HD1 TRP 50 - HN PHE 9 18.12 +/- 0.42 0.310% * 24.8396% (0.76 0.02 0.02) = 0.569% Distance limit 5.50 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 740 (6.99, 8.55, 115.02 ppm): 5 chemical-shift based assignments, quality = 0.503, support = 0.0116, residual support = 0.0116: HE ARG+ 90 - HN PHE 9 9.86 +/- 0.50 29.514% * 35.7232% (0.87 0.02 0.02) = 57.940% kept HE3 TRP 67 - HN PHE 9 11.43 +/- 0.38 11.982% * 35.7232% (0.87 0.02 0.02) = 23.522% QD TYR 97 - HN PHE 9 8.81 +/- 0.24 56.723% * 5.5735% (0.14 0.02 0.02) = 17.373% HN PHE 70 - HN PHE 9 16.78 +/- 0.35 1.191% * 12.7110% (0.31 0.02 0.02) = 0.832% HZ2 TRP 50 - HN PHE 9 18.87 +/- 0.44 0.590% * 10.2690% (0.25 0.02 0.02) = 0.333% Distance limit 5.50 A violated in 20 structures by 4.36 A, eliminated. Peak unassigned. Peak 741 (6.20, 8.55, 115.02 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.2, residual support = 14.9: O HA GLN 8 - HN PHE 9 2.39 +/- 0.06 100.000% *100.0000% (0.61 3.20 14.91) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 742 (5.83, 8.55, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.26, residual support = 44.7: HA MET 10 - HN PHE 9 4.47 +/- 0.05 91.889% * 99.3605% (0.84 2.26 44.69) = 99.943% kept HA PHE 92 - HN PHE 9 6.79 +/- 0.48 8.111% * 0.6395% (0.61 0.02 0.16) = 0.057% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 743 (5.04, 8.55, 115.02 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.09, residual support = 45.1: O HA PHE 9 - HN PHE 9 2.82 +/- 0.03 99.797% * 97.9230% (0.25 5.09 45.09) = 99.998% kept HA VAL 94 - HN PHE 9 8.06 +/- 0.42 0.195% * 0.7516% (0.49 0.02 0.02) = 0.001% HA LYS+ 80 - HN PHE 9 14.82 +/- 0.25 0.005% * 0.6348% (0.41 0.02 0.02) = 0.000% HA LYS+ 56 - HN PHE 9 16.78 +/- 0.33 0.002% * 0.3056% (0.20 0.02 0.02) = 0.000% HA1 GLY 66 - HN PHE 9 17.59 +/- 0.49 0.002% * 0.3850% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 744 (4.72, 8.55, 115.02 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 2.07, residual support = 3.22: HA ILE 85 - HN PHE 9 4.35 +/- 0.29 99.847% * 89.7429% (0.34 2.07 3.23) = 99.996% kept HA ARG+ 53 - HN PHE 9 14.90 +/- 0.40 0.065% * 2.5365% (1.00 0.02 0.02) = 0.002% HA HIS 99 - HN PHE 9 17.38 +/- 0.50 0.027% * 2.0310% (0.80 0.02 0.02) = 0.001% HA LYS+ 20 - HN PHE 9 18.09 +/- 0.65 0.021% * 2.5365% (1.00 0.02 0.02) = 0.001% HA ALA 34 - HN PHE 9 19.49 +/- 0.24 0.013% * 2.4479% (0.97 0.02 0.02) = 0.000% HA LYS+ 55 - HN PHE 9 17.26 +/- 0.34 0.027% * 0.7052% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 745 (2.97, 8.55, 115.02 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 0.912, residual support = 1.48: QE LYS+ 11 - HN PHE 9 5.38 +/- 0.11 95.802% * 91.9072% (0.80 0.91 1.48) = 99.965% kept HD3 ARG+ 88 - HN PHE 9 12.00 +/- 1.13 0.992% * 1.4245% (0.57 0.02 0.02) = 0.016% HB2 TYR 97 - HN PHE 9 11.24 +/- 0.27 1.175% * 0.3882% (0.15 0.02 0.02) = 0.005% QE LYS+ 17 - HN PHE 9 12.04 +/- 1.22 0.934% * 0.3882% (0.15 0.02 0.02) = 0.004% HB2 ASP- 89 - HN PHE 9 12.82 +/- 0.71 0.555% * 0.6274% (0.25 0.02 0.02) = 0.004% HE3 LYS+ 60 - HN PHE 9 15.37 +/- 1.39 0.207% * 0.7766% (0.31 0.02 0.02) = 0.002% QE LYS+ 72 - HN PHE 9 17.35 +/- 0.38 0.086% * 1.8271% (0.73 0.02 0.02) = 0.002% QE LYS+ 55 - HN PHE 9 16.44 +/- 0.34 0.119% * 0.7766% (0.31 0.02 0.02) = 0.001% HD3 ARG+ 48 - HN PHE 9 19.09 +/- 0.48 0.049% * 1.3238% (0.53 0.02 0.02) = 0.001% QE LYS+ 20 - HN PHE 9 17.57 +/- 0.42 0.081% * 0.5602% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 746 (2.36, 8.55, 115.02 ppm): 4 chemical-shift based assignments, quality = 0.588, support = 0.0118, residual support = 0.0118: QG PRO 35 - HN PHE 9 13.95 +/- 0.31 38.004% * 35.6757% (1.00 0.02 0.02) = 58.922% kept HB3 ASP- 89 - HN PHE 9 13.59 +/- 0.67 44.895% * 11.0357% (0.31 0.02 0.02) = 21.531% HE3 LYS+ 56 - HN PHE 9 16.91 +/- 1.10 12.835% * 25.9635% (0.73 0.02 0.02) = 14.482% HG3 GLU- 68 - HN PHE 9 20.11 +/- 0.33 4.265% * 27.3250% (0.76 0.02 0.02) = 5.065% Distance limit 5.50 A violated in 20 structures by 8.45 A, eliminated. Peak unassigned. Peak 747 (2.16, 8.55, 115.02 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 3.05, residual support = 27.4: HB2 PHE 84 - HN PHE 9 3.60 +/- 0.74 67.878% * 98.2136% (0.99 3.05 27.46) = 99.919% kept QG GLN 8 - HN PHE 9 4.23 +/- 0.07 29.799% * 0.1621% (0.25 0.02 14.91) = 0.072% HB2 LEU 82 - HN PHE 9 7.98 +/- 0.31 0.660% * 0.5829% (0.90 0.02 1.46) = 0.006% QG GLU- 6 - HN PHE 9 7.10 +/- 0.52 1.574% * 0.1003% (0.15 0.02 0.02) = 0.002% HB2 LEU 42 - HN PHE 9 11.44 +/- 0.39 0.074% * 0.2006% (0.31 0.02 0.02) = 0.000% HB2 GLU- 59 - HN PHE 9 18.90 +/- 0.50 0.004% * 0.4719% (0.73 0.02 0.02) = 0.000% QB GLU- 68 - HN PHE 9 16.76 +/- 0.33 0.007% * 0.1807% (0.28 0.02 0.02) = 0.000% HB2 GLU- 77 - HN PHE 9 19.59 +/- 0.16 0.003% * 0.0880% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 748 (1.84, 8.55, 115.02 ppm): 9 chemical-shift based assignments, quality = 0.564, support = 2.27, residual support = 44.5: QE MET 10 - HN PHE 9 5.36 +/- 0.62 75.978% * 91.1508% (0.57 2.27 44.69) = 99.675% kept HB3 LYS+ 11 - HN PHE 9 7.89 +/- 0.95 10.727% * 1.3878% (0.98 0.02 1.48) = 0.214% HD3 PRO 25 - HN PHE 9 7.64 +/- 0.40 10.016% * 0.4370% (0.31 0.02 4.26) = 0.063% HB ILE 24 - HN PHE 9 10.36 +/- 0.28 1.645% * 0.8016% (0.57 0.02 0.02) = 0.019% QB MET 54 - HN PHE 9 11.39 +/- 0.37 0.951% * 1.2698% (0.90 0.02 0.02) = 0.017% HB3 ARG+ 90 - HN PHE 9 13.45 +/- 0.44 0.344% * 1.0281% (0.73 0.02 0.02) = 0.005% HG3 PRO 33 - HN PHE 9 14.61 +/- 0.34 0.206% * 1.3878% (0.98 0.02 0.02) = 0.004% HB3 PRO 33 - HN PHE 9 16.88 +/- 0.28 0.086% * 1.4033% (0.99 0.02 0.02) = 0.002% QB LYS+ 72 - HN PHE 9 18.59 +/- 0.30 0.049% * 1.1337% (0.80 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 7 structures by 0.16 A, kept. Peak 749 (1.48, 8.55, 115.02 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 3.08, residual support = 27.5: HB3 PHE 84 - HN PHE 9 2.92 +/- 0.89 98.581% * 95.4214% (0.49 3.08 27.46) = 99.988% kept HG3 PRO 25 - HN PHE 9 7.83 +/- 0.63 0.972% * 0.6188% (0.49 0.02 4.26) = 0.006% HG12 ILE 95 - HN PHE 9 8.91 +/- 0.36 0.389% * 1.2714% (1.00 0.02 0.02) = 0.005% HG3 LYS+ 17 - HN PHE 9 14.96 +/- 1.02 0.018% * 1.2685% (1.00 0.02 0.02) = 0.000% HB3 GLU- 23 - HN PHE 9 12.89 +/- 0.43 0.038% * 0.3170% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 48 - HN PHE 9 20.45 +/- 0.54 0.002% * 1.1028% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.92, 8.55, 115.02 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD2 LEU 82 - HN PHE 9 8.88 +/- 0.32 63.645% * 10.7597% (0.25 0.02 1.46) = 45.369% QD1 LEU 26 - HN PHE 9 11.62 +/- 0.31 12.906% * 32.9770% (0.76 0.02 0.02) = 28.197% QG2 VAL 52 - HN PHE 9 10.96 +/- 0.42 18.310% * 19.3458% (0.45 0.02 0.02) = 23.468% QG2 ILE 14 - HN PHE 9 14.93 +/- 0.75 2.989% * 6.6579% (0.15 0.02 0.02) = 1.318% HB3 ARG+ 48 - HN PHE 9 19.55 +/- 0.66 0.570% * 22.7025% (0.53 0.02 0.02) = 0.857% HG3 LYS+ 56 - HN PHE 9 16.80 +/- 1.31 1.580% * 7.5570% (0.18 0.02 0.02) = 0.791% Peak unassigned. Peak 751 (9.54, 8.73, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 0.02, residual support = 0.02: T HN PHE 92 - HN MET 10 13.14 +/- 0.46 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.64 A, eliminated. Peak unassigned. Peak 752 (6.92, 8.73, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QD PHE 62 - HN MET 10 14.80 +/- 0.28 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.30 A, eliminated. Peak unassigned. Peak 753 (6.10, 8.73, 120.22 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 4.8, residual support = 44.7: QD PHE 9 - HN MET 10 3.28 +/- 0.23 99.914% * 99.5496% (0.45 4.80 44.69) = 100.000% kept HZ3 TRP 67 - HN MET 10 10.84 +/- 0.39 0.086% * 0.4504% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 754 (5.82, 8.73, 120.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 5.3, residual support = 87.5: O HA MET 10 - HN MET 10 2.91 +/- 0.00 99.947% * 99.9385% (0.95 5.30 87.48) = 100.000% kept HA PHE 92 - HN MET 10 10.31 +/- 0.40 0.053% * 0.0615% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 755 (5.01, 8.73, 120.22 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.38, residual support = 44.7: O HA PHE 9 - HN MET 10 2.32 +/- 0.04 99.979% * 99.3227% (0.90 5.38 44.69) = 100.000% kept HA VAL 94 - HN MET 10 9.70 +/- 0.41 0.020% * 0.2664% (0.65 0.02 0.02) = 0.000% HA LEU 63 - HN MET 10 14.44 +/- 0.30 0.002% * 0.4109% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 756 (3.08, 8.73, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.46, residual support = 44.7: HB2 PHE 9 - HN MET 10 2.97 +/- 0.12 99.936% * 99.4168% (1.00 4.46 44.69) = 100.000% kept HB2 PHE 92 - HN MET 10 11.82 +/- 1.30 0.035% * 0.2712% (0.61 0.02 0.02) = 0.000% QB PHE 32 - HN MET 10 12.36 +/- 0.41 0.020% * 0.1115% (0.25 0.02 0.02) = 0.000% HB3 TRP 67 - HN MET 10 14.22 +/- 0.54 0.009% * 0.2005% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 758 (2.95, 8.73, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 44.7: HB3 PHE 9 - HN MET 10 4.15 +/- 0.09 99.171% * 97.5201% (0.95 4.46 44.69) = 99.996% kept QE LYS+ 17 - HN MET 10 10.03 +/- 1.12 0.635% * 0.4616% (1.00 0.02 0.02) = 0.003% HE3 LYS+ 60 - HN MET 10 13.38 +/- 1.46 0.107% * 0.4376% (0.95 0.02 0.02) = 0.000% HD3 ARG+ 88 - HN MET 10 15.49 +/- 1.04 0.041% * 0.3359% (0.73 0.02 0.02) = 0.000% HB2 ASP- 89 - HN MET 10 16.90 +/- 0.65 0.022% * 0.4535% (0.98 0.02 0.02) = 0.000% QE LYS+ 55 - HN MET 10 17.47 +/- 0.39 0.018% * 0.4376% (0.95 0.02 0.02) = 0.000% HD3 ARG+ 48 - HN MET 10 21.64 +/- 0.42 0.005% * 0.3536% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 759 (2.62, 8.73, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.32, residual support = 87.5: HG2 MET 10 - HN MET 10 4.41 +/- 0.19 89.182% * 98.3562% (0.69 5.33 87.48) = 99.968% kept HD2 PRO 25 - HN MET 10 6.39 +/- 0.36 10.693% * 0.2617% (0.49 0.02 0.02) = 0.032% HA VAL 71 - HN MET 10 15.14 +/- 0.22 0.055% * 0.3261% (0.61 0.02 0.02) = 0.000% HB2 ASP- 41 - HN MET 10 17.26 +/- 0.46 0.025% * 0.4822% (0.90 0.02 0.02) = 0.000% QG MET 101 - HN MET 10 18.93 +/- 1.89 0.018% * 0.3478% (0.65 0.02 0.02) = 0.000% HB3 ASP- 73 - HN MET 10 18.35 +/- 0.24 0.017% * 0.1197% (0.22 0.02 0.02) = 0.000% HG2 MET 1 - HN MET 10 22.39 +/- 3.23 0.009% * 0.1064% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 760 (2.14, 8.73, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 6.22, residual support = 87.5: O QB MET 10 - HN MET 10 2.38 +/- 0.16 99.368% * 97.3295% (0.53 6.22 87.48) = 99.998% kept QG GLN 8 - HN MET 10 6.98 +/- 0.53 0.172% * 0.5831% (0.98 0.02 0.02) = 0.001% HB2 LEU 82 - HN MET 10 7.52 +/- 0.60 0.120% * 0.2232% (0.38 0.02 0.02) = 0.000% HB2 PHE 84 - HN MET 10 6.77 +/- 0.97 0.321% * 0.0805% (0.14 0.02 4.56) = 0.000% HB ILE 85 - HN MET 10 10.26 +/- 0.34 0.016% * 0.4763% (0.80 0.02 0.02) = 0.000% HB2 ASN 74 - HN MET 10 15.35 +/- 0.27 0.001% * 0.5160% (0.87 0.02 0.02) = 0.000% HB2 GLU- 59 - HN MET 10 17.24 +/- 0.59 0.001% * 0.3368% (0.57 0.02 0.02) = 0.000% HB3 MET 101 - HN MET 10 20.75 +/- 1.41 0.000% * 0.4546% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 761 (1.79, 8.73, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.547, support = 0.0159, residual support = 0.0159: HG LEU 82 - HN MET 10 8.86 +/- 0.18 82.129% * 14.5565% (0.69 0.02 0.02) = 79.658% kept HG LEU 42 - HN MET 10 12.72 +/- 0.79 10.031% * 16.1951% (0.76 0.02 0.02) = 10.824% HB3 LYS+ 17 - HN MET 10 14.38 +/- 1.26 5.206% * 21.1914% (1.00 0.02 0.02) = 7.351% HG2 ARG+ 53 - HN MET 10 18.89 +/- 0.43 0.889% * 15.3881% (0.73 0.02 0.02) = 0.911% HD2 LYS+ 55 - HN MET 10 20.59 +/- 0.44 0.524% * 12.8532% (0.61 0.02 0.02) = 0.449% HG3 ARG+ 53 - HN MET 10 20.03 +/- 0.45 0.622% * 10.3150% (0.49 0.02 0.02) = 0.428% HB3 LYS+ 20 - HN MET 10 20.19 +/- 0.49 0.599% * 9.5008% (0.45 0.02 0.02) = 0.379% Distance limit 5.50 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 762 (1.54, 8.73, 120.22 ppm): 3 chemical-shift based assignments, quality = 0.384, support = 0.0158, residual support = 0.0158: HG12 ILE 85 - HN MET 10 8.33 +/- 0.52 77.740% * 28.6441% (0.49 0.02 0.02) = 78.985% kept HG2 GLU- 23 - HN MET 10 10.37 +/- 0.34 21.979% * 26.3831% (0.45 0.02 0.02) = 20.568% HG2 LYS+ 72 - HN MET 10 21.37 +/- 0.26 0.280% * 44.9728% (0.76 0.02 0.02) = 0.447% Distance limit 5.50 A violated in 20 structures by 2.83 A, eliminated. Peak unassigned. Peak 763 (0.91, 8.73, 120.22 ppm): 3 chemical-shift based assignments, quality = 0.0772, support = 0.01, residual support = 0.01: QD1 ILE 85 - HN MET 10 7.16 +/- 1.10 84.748% * 9.7481% (0.15 0.02 0.02) = 50.027% kept QD1 LEU 26 - HN MET 10 10.39 +/- 0.44 11.702% * 61.9272% (0.98 0.02 0.02) = 43.884% QD2 LEU 26 - HN MET 10 12.63 +/- 0.51 3.550% * 28.3248% (0.45 0.02 0.02) = 6.089% Distance limit 5.50 A violated in 17 structures by 1.68 A, eliminated. Peak unassigned. Peak 764 (9.31, 9.51, 124.36 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 4.57, residual support = 8.4: HN LEU 43 - HN PHE 92 3.93 +/- 0.24 100.000% *100.0000% (0.15 4.57 8.40) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 765 (8.74, 9.51, 124.36 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HN MET 10 - HN PHE 92 13.14 +/- 0.46 22.023% * 22.2696% (0.90 0.02 0.02) = 33.954% HN THR 64 - HN PHE 92 11.60 +/- 0.43 46.341% * 10.2085% (0.41 0.02 0.02) = 32.752% T HN LEU 82 - HN PHE 92 14.05 +/- 0.37 14.650% * 13.0644% (0.53 0.02 0.02) = 13.250% HN GLY 27 - HN PHE 92 16.72 +/- 0.42 5.175% * 24.7763% (1.00 0.02 0.02) = 8.877% HN PHE 13 - HN PHE 92 16.79 +/- 0.59 5.096% * 23.4895% (0.95 0.02 0.02) = 8.288% HN LYS+ 56 - HN PHE 92 16.01 +/- 0.36 6.716% * 6.1918% (0.25 0.02 0.02) = 2.879% Peak unassigned. Peak 766 (8.88, 9.51, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.497, support = 0.0105, residual support = 0.0105: HN PHE 62 - HN PHE 92 14.36 +/- 0.34 29.993% * 44.5716% (0.95 0.02 0.02) = 52.576% kept T HN LEU 63 - HN PHE 92 12.58 +/- 0.39 66.542% * 16.0723% (0.34 0.02 0.02) = 42.061% HN GLY 79 - HN PHE 92 20.61 +/- 0.39 3.465% * 39.3561% (0.84 0.02 0.02) = 5.363% Distance limit 5.50 A violated in 20 structures by 8.86 A, eliminated. Peak unassigned. Peak 767 (7.12, 9.51, 124.36 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.96, residual support = 54.9: QD PHE 92 - HN PHE 92 3.12 +/- 0.36 99.834% * 99.0066% (0.90 3.96 54.89) = 99.999% kept QD PHE 28 - HN PHE 92 10.46 +/- 0.90 0.092% * 0.4260% (0.76 0.02 0.02) = 0.000% HN PHE 32 - HN PHE 92 11.90 +/- 0.40 0.041% * 0.1241% (0.22 0.02 0.02) = 0.000% HZ2 TRP 67 - HN PHE 92 12.89 +/- 0.35 0.025% * 0.1720% (0.31 0.02 0.02) = 0.000% HD22 ASN 69 - HN PHE 92 15.51 +/- 1.09 0.009% * 0.2713% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 770 (5.83, 9.51, 124.36 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.16, residual support = 54.9: O HA PHE 92 - HN PHE 92 2.93 +/- 0.01 99.976% * 99.3427% (0.61 4.16 54.89) = 100.000% kept HA MET 10 - HN PHE 92 11.80 +/- 0.39 0.024% * 0.6573% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 771 (5.36, 9.51, 124.36 ppm): 2 chemical-shift based assignments, quality = 0.603, support = 1.77, residual support = 5.33: O HA THR 91 - HN PHE 92 2.24 +/- 0.03 74.802% * 34.9712% (0.98 2.88 8.67) = 61.485% kept HA LEU 42 - HN PHE 92 2.73 +/- 0.24 25.198% * 65.0288% (0.99 5.30 82.97) = 38.515% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 772 (8.71, 9.48, 124.36 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 2.97, residual support = 14.4: T HN LEU 82 - HN LYS+ 11 2.70 +/- 0.30 93.801% * 97.4586% (0.76 2.97 14.36) = 99.979% kept HN MET 10 - HN LYS+ 11 4.50 +/- 0.07 5.229% * 0.3219% (0.38 0.02 25.20) = 0.018% HN PHE 13 - HN LYS+ 11 6.06 +/- 0.17 0.931% * 0.2647% (0.31 0.02 1.12) = 0.003% HN ASP- 78 - HN LYS+ 11 12.28 +/- 0.25 0.012% * 0.6227% (0.73 0.02 0.02) = 0.000% HN GLY 98 - HN LYS+ 11 11.74 +/- 0.44 0.016% * 0.3219% (0.38 0.02 0.02) = 0.000% HN GLY 27 - HN LYS+ 11 12.88 +/- 0.71 0.010% * 0.1697% (0.20 0.02 0.02) = 0.000% HN LYS+ 56 - HN LYS+ 11 18.32 +/- 0.48 0.001% * 0.8406% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 773 (6.13, 9.48, 124.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 774 (5.12, 9.48, 124.36 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.95, residual support = 101.0: O HA LYS+ 11 - HN LYS+ 11 2.91 +/- 0.02 71.313% * 99.4794% (0.76 5.96 101.05) = 99.909% kept HA GLN 83 - HN LYS+ 11 3.59 +/- 0.25 21.382% * 0.2475% (0.57 0.02 0.02) = 0.075% HA LEU 82 - HN LYS+ 11 4.29 +/- 0.27 7.302% * 0.1641% (0.38 0.02 14.36) = 0.017% HA VAL 40 - HN LYS+ 11 15.33 +/- 0.37 0.003% * 0.1090% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.62, 9.48, 124.36 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 4.95, residual support = 25.2: HG2 MET 10 - HN LYS+ 11 4.22 +/- 0.63 93.633% * 98.2323% (0.69 4.95 25.20) = 99.980% kept HD2 PRO 25 - HN LYS+ 11 7.33 +/- 0.66 5.837% * 0.2814% (0.49 0.02 0.02) = 0.018% HA VAL 71 - HN LYS+ 11 11.10 +/- 0.21 0.353% * 0.3507% (0.61 0.02 0.02) = 0.001% QG MET 101 - HN LYS+ 11 15.64 +/- 1.64 0.074% * 0.3740% (0.65 0.02 0.02) = 0.000% HB2 ASP- 41 - HN LYS+ 11 16.37 +/- 0.40 0.035% * 0.5185% (0.90 0.02 0.02) = 0.000% HB3 ASP- 73 - HN LYS+ 11 14.71 +/- 0.26 0.065% * 0.1287% (0.22 0.02 0.02) = 0.000% HG2 MET 1 - HN LYS+ 11 25.87 +/- 3.11 0.003% * 0.1144% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.12, 9.48, 124.36 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 25.2: QB MET 10 - HN LYS+ 11 2.96 +/- 0.23 99.839% * 98.5549% (0.98 5.25 25.20) = 100.000% kept HB ILE 85 - HN LYS+ 11 10.90 +/- 0.45 0.045% * 0.3699% (0.97 0.02 0.02) = 0.000% QG GLN 8 - HN LYS+ 11 9.85 +/- 0.19 0.081% * 0.2017% (0.53 0.02 0.02) = 0.000% HB2 ASN 74 - HN LYS+ 11 11.48 +/- 0.30 0.032% * 0.3539% (0.92 0.02 0.02) = 0.000% HB3 MET 101 - HN LYS+ 11 17.02 +/- 1.33 0.003% * 0.3757% (0.98 0.02 0.02) = 0.000% HB2 MET 1 - HN LYS+ 11 24.84 +/- 2.83 0.000% * 0.1439% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 777 (1.24, 9.48, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 2.25, residual support = 14.3: HB3 LEU 82 - HN LYS+ 11 2.96 +/- 0.63 79.416% * 99.2683% (0.76 2.25 14.36) = 99.933% kept QD1 LEU 82 - HN LYS+ 11 3.88 +/- 0.16 20.581% * 0.2571% (0.22 0.02 14.36) = 0.067% HB3 LYS+ 56 - HN LYS+ 11 17.91 +/- 0.72 0.002% * 0.4747% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 778 (1.65, 9.48, 124.36 ppm): 7 chemical-shift based assignments, quality = 0.945, support = 4.72, residual support = 101.0: QD LYS+ 11 - HN LYS+ 11 4.15 +/- 0.61 82.194% * 98.1520% (0.95 4.73 101.05) = 99.912% kept QB PRO 12 - HN LYS+ 11 5.76 +/- 0.16 13.771% * 0.4381% (1.00 0.02 44.47) = 0.075% QD LYS+ 17 - HN LYS+ 11 8.05 +/- 1.19 2.930% * 0.3356% (0.76 0.02 0.02) = 0.012% HG2 PRO 25 - HN LYS+ 11 8.79 +/- 0.74 1.040% * 0.0978% (0.22 0.02 0.02) = 0.001% HB2 LEU 43 - HN LYS+ 11 15.55 +/- 0.31 0.036% * 0.3516% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 56 - HN LYS+ 11 17.83 +/- 1.24 0.015% * 0.3938% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 11 18.02 +/- 0.44 0.014% * 0.2310% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 779 (1.83, 9.48, 124.36 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 5.69, residual support = 101.0: O HB3 LYS+ 11 - HN LYS+ 11 3.39 +/- 0.55 90.019% * 96.2740% (0.53 5.69 101.05) = 99.928% kept QE MET 10 - HN LYS+ 11 5.63 +/- 0.67 8.733% * 0.6376% (0.99 0.02 25.20) = 0.064% HD3 PRO 25 - HN LYS+ 11 8.14 +/- 0.77 0.945% * 0.5373% (0.84 0.02 0.02) = 0.006% HB ILE 24 - HN LYS+ 11 10.19 +/- 0.52 0.190% * 0.6376% (0.99 0.02 0.02) = 0.001% QB MET 54 - HN LYS+ 11 11.71 +/- 0.49 0.079% * 0.2414% (0.38 0.02 0.02) = 0.000% HG3 PRO 33 - HN LYS+ 11 16.40 +/- 0.47 0.010% * 0.4916% (0.76 0.02 0.02) = 0.000% HB3 ARG+ 90 - HN LYS+ 11 18.10 +/- 0.38 0.005% * 0.6376% (0.99 0.02 0.02) = 0.000% QB LYS+ 72 - HN LYS+ 11 15.22 +/- 0.28 0.015% * 0.1788% (0.28 0.02 0.02) = 0.000% HB3 PRO 33 - HN LYS+ 11 19.01 +/- 0.47 0.004% * 0.3642% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 780 (0.43, 9.48, 124.36 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: QD2 LEU 76 - HN LYS+ 11 7.27 +/- 0.31 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 1.77 A, eliminated. Peak unassigned. Peak 781 (0.24, 9.48, 124.36 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 0.919, residual support = 14.7: QD1 LEU 22 - HN LYS+ 11 5.23 +/- 0.30 78.439% * 97.8080% (0.95 0.92 14.75) = 99.388% kept QG2 VAL 94 - HN LYS+ 11 6.62 +/- 0.48 21.561% * 2.1920% (0.98 0.02 0.02) = 0.612% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 782 (3.07, 9.51, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.92, residual support = 54.9: O HB2 PHE 92 - HN PHE 92 2.47 +/- 0.58 99.934% * 99.3031% (1.00 3.92 54.89) = 100.000% kept QB PHE 32 - HN PHE 92 10.69 +/- 0.32 0.039% * 0.3885% (0.76 0.02 0.02) = 0.000% HB2 PHE 9 - HN PHE 92 11.80 +/- 0.55 0.027% * 0.3084% (0.61 0.02 0.16) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 783 (2.79, 9.51, 124.36 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.15, residual support = 54.9: O HB3 PHE 92 - HN PHE 92 3.26 +/- 0.33 99.770% * 98.8007% (0.90 4.15 54.89) = 100.000% kept HB2 TYR 31 - HN PHE 92 9.92 +/- 0.79 0.156% * 0.1051% (0.20 0.02 0.02) = 0.000% HB2 PHE 28 - HN PHE 92 12.04 +/- 0.53 0.044% * 0.2381% (0.45 0.02 0.02) = 0.000% HB2 ASP- 73 - HN PHE 92 13.57 +/- 0.36 0.022% * 0.3436% (0.65 0.02 0.02) = 0.000% HB2 TYR 81 - HN PHE 92 16.04 +/- 0.36 0.008% * 0.5125% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.00, 9.51, 124.36 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.02, residual support = 8.67: QG2 THR 91 - HN PHE 92 2.49 +/- 0.12 99.397% * 99.3654% (0.97 4.02 8.67) = 99.999% kept QG1 VAL 40 - HN PHE 92 6.12 +/- 0.40 0.529% * 0.1580% (0.31 0.02 1.29) = 0.001% QD1 ILE 38 - HN PHE 92 8.84 +/- 0.57 0.056% * 0.2492% (0.49 0.02 0.02) = 0.000% QG2 THR 64 - HN PHE 92 11.08 +/- 0.32 0.013% * 0.0693% (0.14 0.02 0.02) = 0.000% HG LEU 76 - HN PHE 92 13.36 +/- 0.60 0.004% * 0.1580% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 785 (0.66, 9.51, 124.36 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 5.86, residual support = 83.0: QD2 LEU 42 - HN PHE 92 4.68 +/- 0.23 99.498% * 99.9100% (0.95 5.86 82.97) = 100.000% kept HB2 LEU 22 - HN PHE 92 11.54 +/- 0.70 0.502% * 0.0900% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.27, 8.73, 122.33 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 5.09, residual support = 38.5: HN ILE 14 - HN PHE 13 4.57 +/- 0.05 99.981% * 99.0550% (0.65 5.09 38.47) = 100.000% kept QD PHE 36 - HN PHE 13 21.53 +/- 0.74 0.009% * 0.5556% (0.92 0.02 0.02) = 0.000% HN SER 49 - HN PHE 13 21.30 +/- 0.43 0.010% * 0.3894% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 787 (7.01, 8.73, 122.33 ppm): 5 chemical-shift based assignments, quality = 0.756, support = 0.0164, residual support = 0.0164: HE3 TRP 67 - HN PHE 13 10.40 +/- 0.56 69.624% * 31.8791% (0.92 0.02 0.02) = 81.879% kept HD2 HIS 99 - HN PHE 13 13.98 +/- 1.33 14.380% * 18.1692% (0.53 0.02 0.02) = 9.638% QE PHE 32 - HN PHE 13 14.00 +/- 0.77 11.799% * 11.7799% (0.34 0.02 0.02) = 5.127% HZ2 TRP 50 - HN PHE 13 17.79 +/- 0.48 2.842% * 26.3920% (0.76 0.02 0.02) = 2.767% HE ARG+ 90 - HN PHE 13 20.12 +/- 0.90 1.355% * 11.7799% (0.34 0.02 0.02) = 0.589% Distance limit 5.50 A violated in 20 structures by 4.90 A, eliminated. Peak unassigned. Peak 788 (5.14, 8.73, 122.33 ppm): 3 chemical-shift based assignments, quality = 0.469, support = 0.0105, residual support = 13.2: HA LEU 82 - HN PHE 13 5.93 +/- 0.20 52.325% * 44.5660% (0.90 0.02 25.23) = 52.273% kept HA LYS+ 11 - HN PHE 13 6.12 +/- 0.10 43.077% * 48.7088% (0.98 0.02 1.12) = 47.034% HA GLN 83 - HN PHE 13 8.90 +/- 0.20 4.598% * 6.7252% (0.14 0.02 0.02) = 0.693% Distance limit 5.50 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 790 (4.89, 8.73, 122.33 ppm): 3 chemical-shift based assignments, quality = 0.308, support = 0.237, residual support = 0.236: HA ASP- 78 - HN PHE 13 4.60 +/- 0.49 99.269% * 73.2168% (0.31 0.24 0.24) = 99.801% kept HA TYR 97 - HN PHE 13 10.69 +/- 0.62 0.725% * 19.9596% (1.00 0.02 0.02) = 0.199% HA ASP- 89 - HN PHE 13 24.31 +/- 0.53 0.006% * 6.8235% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 791 (4.77, 8.73, 122.33 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 2.73, residual support = 7.62: HA TYR 81 - HN PHE 13 2.63 +/- 0.34 99.997% * 97.7646% (0.31 2.73 7.62) = 100.000% kept HA THR 64 - HN PHE 13 16.36 +/- 0.79 0.003% * 2.2354% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 792 (4.26, 8.73, 122.33 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 3.85, residual support = 20.9: O HA PRO 12 - HN PHE 13 2.19 +/- 0.03 81.755% * 97.5894% (0.34 3.86 20.94) = 99.884% kept O HA PHE 13 - HN PHE 13 2.81 +/- 0.05 18.240% * 0.5061% (0.34 0.02 39.55) = 0.116% HA ASN 75 - HN PHE 13 11.00 +/- 0.38 0.005% * 1.2393% (0.84 0.02 0.02) = 0.000% HA GLU- 59 - HN PHE 13 21.23 +/- 0.95 0.000% * 0.6652% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 793 (3.14, 8.73, 122.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.4, residual support = 39.5: O HB2 PHE 13 - HN PHE 13 2.65 +/- 0.45 99.972% * 98.4772% (0.90 4.40 39.55) = 100.000% kept QB HIS 99 - HN PHE 13 11.28 +/- 1.31 0.025% * 0.4890% (0.98 0.02 0.02) = 0.000% HB3 TYR 86 - HN PHE 13 18.65 +/- 0.66 0.001% * 0.4944% (0.99 0.02 0.02) = 0.000% HD2 ARG+ 48 - HN PHE 13 20.72 +/- 0.77 0.001% * 0.4719% (0.95 0.02 0.02) = 0.000% HD3 ARG+ 90 - HN PHE 13 21.17 +/- 1.13 0.001% * 0.0675% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 794 (2.76, 8.73, 122.33 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 2.27, residual support = 7.62: HB2 TYR 81 - HN PHE 13 5.02 +/- 0.33 99.499% * 92.9826% (0.28 2.27 7.62) = 99.988% kept HB3 TYR 93 - HN PHE 13 14.27 +/- 0.46 0.208% * 2.5557% (0.87 0.02 0.02) = 0.006% HB2 ASP- 73 - HN PHE 13 14.51 +/- 0.61 0.199% * 1.9060% (0.65 0.02 0.02) = 0.004% HB3 PHE 28 - HN PHE 13 16.50 +/- 0.79 0.095% * 2.5557% (0.87 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 795 (2.58, 8.73, 122.33 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 3.89, residual support = 39.5: O HB3 PHE 13 - HN PHE 13 3.00 +/- 0.55 99.436% * 93.7017% (0.28 3.89 39.55) = 99.992% kept HG3 MET 10 - HN PHE 13 9.36 +/- 0.83 0.261% * 1.6013% (0.92 0.02 0.02) = 0.004% HB3 ASN 100 - HN PHE 13 9.51 +/- 0.52 0.170% * 1.6013% (0.92 0.02 0.02) = 0.003% HA VAL 71 - HN PHE 13 9.65 +/- 0.55 0.132% * 0.3433% (0.20 0.02 0.02) = 0.000% HD3 PRO 35 - HN PHE 13 23.22 +/- 0.94 0.001% * 1.7003% (0.98 0.02 0.02) = 0.000% HG2 MET 1 - HN PHE 13 31.36 +/- 3.31 0.000% * 1.0521% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.04, 8.73, 122.33 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.86, residual support = 20.9: QG PRO 12 - HN PHE 13 4.84 +/- 0.06 99.103% * 98.7590% (0.98 3.86 20.94) = 99.998% kept HG3 GLN 83 - HN PHE 13 11.07 +/- 0.62 0.750% * 0.2543% (0.49 0.02 0.02) = 0.002% HB VAL 52 - HN PHE 13 15.40 +/- 0.66 0.101% * 0.2749% (0.53 0.02 0.02) = 0.000% HG2 PRO 33 - HN PHE 13 20.55 +/- 0.90 0.018% * 0.1961% (0.38 0.02 0.02) = 0.000% HB2 ARG+ 53 - HN PHE 13 19.77 +/- 0.82 0.023% * 0.1163% (0.22 0.02 0.02) = 0.000% HB ILE 38 - HN PHE 13 25.37 +/- 0.87 0.005% * 0.3993% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.86, 8.73, 122.33 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 0.689, residual support = 0.318: QB LYS+ 80 - HN PHE 13 5.22 +/- 0.69 80.063% * 21.6553% (0.31 1.22 0.57) = 56.294% kept HB3 LYS+ 11 - HN PHE 13 6.87 +/- 0.30 18.389% * 73.1333% (0.76 1.67 1.12) = 43.666% QB PHE 70 - HN PHE 13 11.62 +/- 0.58 0.767% * 0.6030% (0.53 0.02 0.02) = 0.015% QB LYS+ 72 - HN PHE 13 12.90 +/- 0.55 0.387% * 1.1061% (0.97 0.02 0.02) = 0.014% QB MET 54 - HN PHE 13 14.32 +/- 0.96 0.258% * 1.0279% (0.90 0.02 0.02) = 0.009% HB VAL 7 - HN PHE 13 18.16 +/- 0.53 0.055% * 0.4302% (0.38 0.02 0.02) = 0.001% HG3 PRO 33 - HN PHE 13 19.95 +/- 0.85 0.032% * 0.6030% (0.53 0.02 0.02) = 0.001% HB3 PRO 33 - HN PHE 13 22.63 +/- 0.88 0.015% * 0.8323% (0.73 0.02 0.02) = 0.000% HB3 GLU- 59 - HN PHE 13 21.32 +/- 1.13 0.022% * 0.3538% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 90 - HN PHE 13 22.97 +/- 0.61 0.013% * 0.2552% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 798 (1.65, 8.73, 122.33 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.83, residual support = 20.9: O QB PRO 12 - HN PHE 13 3.26 +/- 0.11 97.933% * 97.8708% (1.00 3.83 20.94) = 99.991% kept QD LYS+ 17 - HN PHE 13 7.07 +/- 1.00 1.405% * 0.3915% (0.76 0.02 0.02) = 0.006% QD LYS+ 11 - HN PHE 13 7.75 +/- 0.47 0.633% * 0.4846% (0.95 0.02 1.12) = 0.003% HG2 PRO 25 - HN PHE 13 13.65 +/- 0.91 0.021% * 0.1140% (0.22 0.02 0.02) = 0.000% HB2 LEU 43 - HN PHE 13 18.09 +/- 0.49 0.003% * 0.4102% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 56 - HN PHE 13 20.73 +/- 1.49 0.002% * 0.4594% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN PHE 13 19.62 +/- 0.92 0.002% * 0.2695% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.28, 8.73, 122.33 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 5.63, residual support = 25.2: QD1 LEU 82 - HN PHE 13 3.78 +/- 0.45 99.867% * 98.3682% (0.57 5.63 25.23) = 99.999% kept HB3 LEU 63 - HN PHE 13 11.81 +/- 0.82 0.119% * 0.5536% (0.90 0.02 0.02) = 0.001% QG2 THR 51 - HN PHE 13 17.76 +/- 0.54 0.010% * 0.5839% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 56 - HN PHE 13 21.16 +/- 1.25 0.004% * 0.4943% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 800 (0.95, 8.73, 122.33 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 1.46, residual support = 25.2: QD2 LEU 82 - HN PHE 13 4.52 +/- 0.22 90.450% * 94.3762% (0.98 1.46 25.23) = 99.855% kept QG2 ILE 14 - HN PHE 13 6.66 +/- 0.05 9.138% * 1.3147% (1.00 0.02 38.47) = 0.141% QG2 VAL 52 - HN PHE 13 12.36 +/- 0.55 0.228% * 1.1005% (0.84 0.02 0.02) = 0.003% QG2 ILE 85 - HN PHE 13 14.30 +/- 0.32 0.095% * 0.5907% (0.45 0.02 0.02) = 0.001% QG2 THR 64 - HN PHE 13 15.18 +/- 0.67 0.067% * 0.2933% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN PHE 13 20.41 +/- 1.22 0.012% * 1.3176% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN PHE 13 20.53 +/- 0.78 0.011% * 1.0069% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 801 (8.01, 7.26, 130.24 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 6.26, residual support = 31.2: T HN SER 18 - HN ILE 14 3.11 +/- 0.32 99.979% * 97.6247% (0.49 6.26 31.21) = 100.000% kept HN LEU 26 - HN ILE 14 16.33 +/- 0.65 0.006% * 0.6185% (0.97 0.02 0.02) = 0.000% HN ASP- 44 - HN ILE 14 17.12 +/- 0.75 0.004% * 0.6185% (0.97 0.02 0.02) = 0.000% HD21 ASN 69 - HN ILE 14 16.52 +/- 0.59 0.005% * 0.3628% (0.57 0.02 0.02) = 0.000% HN PHE 28 - HN ILE 14 17.27 +/- 0.46 0.004% * 0.3119% (0.49 0.02 0.02) = 0.000% HN ALA 34 - HN ILE 14 21.81 +/- 0.61 0.001% * 0.1782% (0.28 0.02 0.02) = 0.000% HN ASP- 87 - HN ILE 14 22.33 +/- 0.66 0.001% * 0.1427% (0.22 0.02 0.02) = 0.000% HN THR 4 - HN ILE 14 28.51 +/- 1.69 0.000% * 0.1427% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 802 (8.74, 7.26, 130.24 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.09, residual support = 38.5: T HN PHE 13 - HN ILE 14 4.57 +/- 0.05 93.963% * 98.7358% (0.95 5.09 38.47) = 99.986% kept HN LEU 82 - HN ILE 14 7.44 +/- 0.60 5.609% * 0.2159% (0.53 0.02 0.02) = 0.013% HN MET 10 - HN ILE 14 12.70 +/- 0.41 0.207% * 0.3680% (0.90 0.02 0.02) = 0.001% HN THR 64 - HN ILE 14 13.25 +/- 0.53 0.166% * 0.1687% (0.41 0.02 0.02) = 0.000% HN GLY 27 - HN ILE 14 17.52 +/- 0.57 0.031% * 0.4094% (1.00 0.02 0.02) = 0.000% HN LYS+ 56 - HN ILE 14 18.20 +/- 0.60 0.024% * 0.1023% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 803 (10.09, 7.26, 130.24 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.3, residual support = 70.4: T HN SER 15 - HN ILE 14 4.11 +/- 0.18 100.000% *100.0000% (0.76 6.30 70.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 804 (7.06, 7.26, 130.24 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 8.63, residual support = 60.6: T HN LYS+ 17 - HN ILE 14 3.99 +/- 0.18 100.000% *100.0000% (0.87 8.63 60.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 805 (4.48, 7.26, 130.24 ppm): 8 chemical-shift based assignments, quality = 0.341, support = 4.15, residual support = 31.2: HB2 SER 18 - HN ILE 14 4.18 +/- 0.59 99.363% * 92.7558% (0.34 4.15 31.21) = 99.993% kept HA ASN 100 - HN ILE 14 12.25 +/- 0.81 0.222% * 0.9526% (0.73 0.02 0.02) = 0.002% HA ASN 74 - HN ILE 14 12.95 +/- 0.70 0.150% * 1.0505% (0.80 0.02 0.02) = 0.002% HA ASN 69 - HN ILE 14 13.34 +/- 0.48 0.112% * 1.0026% (0.76 0.02 0.02) = 0.001% HA LYS+ 60 - HN ILE 14 15.12 +/- 0.77 0.065% * 1.2410% (0.95 0.02 0.02) = 0.001% HA VAL 61 - HN ILE 14 14.59 +/- 0.69 0.077% * 0.4475% (0.34 0.02 0.02) = 0.000% HA VAL 7 - HN ILE 14 20.35 +/- 0.48 0.009% * 1.3090% (1.00 0.02 0.02) = 0.000% HA MET 1 - HN ILE 14 31.08 +/- 2.66 0.001% * 1.2410% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 806 (4.22, 7.26, 130.24 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 5.67, residual support = 38.5: O HA PHE 13 - HN ILE 14 2.23 +/- 0.05 99.999% * 98.9348% (0.41 5.67 38.47) = 100.000% kept HD2 PRO 33 - HN ILE 14 18.51 +/- 0.51 0.000% * 0.8032% (0.95 0.02 0.02) = 0.000% HA GLU- 59 - HN ILE 14 19.56 +/- 0.76 0.000% * 0.2621% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 807 (3.15, 7.26, 130.24 ppm): 6 chemical-shift based assignments, quality = 0.184, support = 1.48, residual support = 18.6: HB3 SER 18 - HN ILE 14 2.93 +/- 1.01 76.761% * 30.2273% (0.31 2.49 31.21) = 59.526% kept HB2 PHE 13 - HN ILE 14 4.03 +/- 0.50 23.226% * 67.9246% (0.38 4.59 38.47) = 40.474% QB HIS 99 - HN ILE 14 14.27 +/- 1.27 0.009% * 0.6023% (0.76 0.02 0.02) = 0.000% HD3 ARG+ 90 - HN ILE 14 21.05 +/- 1.14 0.001% * 0.4462% (0.57 0.02 0.02) = 0.000% HB3 TYR 86 - HN ILE 14 20.14 +/- 0.88 0.001% * 0.4462% (0.57 0.02 0.02) = 0.000% HD2 ARG+ 48 - HN ILE 14 20.20 +/- 0.51 0.001% * 0.3533% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 808 (2.07, 7.26, 130.24 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 0.0141, residual support = 0.0141: HB2 LYS+ 11 - HN ILE 14 6.49 +/- 0.54 45.817% * 25.5846% (0.99 0.02 0.02) = 70.712% kept HB2 GLU- 16 - HN ILE 14 6.27 +/- 0.24 53.174% * 8.8050% (0.34 0.02 29.12) = 28.243% HG3 GLN 83 - HN ILE 14 14.13 +/- 0.77 0.413% * 20.6694% (0.80 0.02 0.02) = 0.515% HG2 MET 54 - HN ILE 14 13.46 +/- 0.62 0.559% * 14.6141% (0.57 0.02 0.02) = 0.493% QB ARG+ 88 - HN ILE 14 23.03 +/- 0.97 0.022% * 23.1499% (0.90 0.02 0.02) = 0.030% HB3 PRO 37 - HN ILE 14 24.14 +/- 0.57 0.016% * 7.1770% (0.28 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 20 structures by 0.99 A, eliminated. Peak unassigned. Peak 809 (1.89, 7.26, 130.24 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 2.04, residual support = 60.6: HB2 LYS+ 17 - HN ILE 14 4.62 +/- 0.76 89.531% * 96.2539% (0.99 2.04 60.61) = 99.927% kept QB LYS+ 80 - HN ILE 14 8.24 +/- 0.57 3.999% * 0.9021% (0.95 0.02 0.31) = 0.042% HB VAL 71 - HN ILE 14 8.10 +/- 0.80 5.564% * 0.3579% (0.38 0.02 0.02) = 0.023% QB PHE 70 - HN ILE 14 10.68 +/- 0.57 0.862% * 0.7288% (0.76 0.02 0.02) = 0.007% HB3 GLU- 59 - HN ILE 14 19.58 +/- 1.08 0.022% * 0.9021% (0.95 0.02 0.02) = 0.000% HB VAL 7 - HN ILE 14 19.38 +/- 0.54 0.022% * 0.8552% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 810 (1.72, 7.26, 130.24 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 7.65, residual support = 256.5: O HB ILE 14 - HN ILE 14 2.57 +/- 0.12 99.900% * 97.9456% (0.53 7.65 256.49) = 100.000% kept HB2 GLU- 23 - HN ILE 14 8.60 +/- 0.80 0.085% * 0.3536% (0.73 0.02 0.02) = 0.000% QD LYS+ 60 - HN ILE 14 12.27 +/- 1.88 0.012% * 0.1084% (0.22 0.02 0.02) = 0.000% HB3 PRO 25 - HN ILE 14 15.37 +/- 0.53 0.002% * 0.2954% (0.61 0.02 0.02) = 0.000% HG LEU 26 - HN ILE 14 17.76 +/- 0.80 0.001% * 0.1354% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN ILE 14 22.02 +/- 0.69 0.000% * 0.4606% (0.95 0.02 0.02) = 0.000% QB GLU- 30 - HN ILE 14 20.40 +/- 0.48 0.000% * 0.2183% (0.45 0.02 0.02) = 0.000% HG12 ILE 38 - HN ILE 14 24.08 +/- 0.92 0.000% * 0.4826% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 811 (1.31, 7.26, 130.24 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.54, residual support = 256.5: HG12 ILE 14 - HN ILE 14 4.19 +/- 0.44 99.422% * 99.3255% (0.80 6.54 256.49) = 99.999% kept HG LEU 63 - HN ILE 14 11.08 +/- 0.45 0.355% * 0.2302% (0.61 0.02 0.02) = 0.001% QG LYS+ 60 - HN ILE 14 12.68 +/- 0.88 0.176% * 0.1847% (0.49 0.02 0.02) = 0.000% QG2 THR 51 - HN ILE 14 16.56 +/- 0.38 0.030% * 0.1171% (0.31 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 14 18.46 +/- 0.59 0.016% * 0.1424% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 812 (1.07, 7.26, 130.24 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.1, residual support = 256.5: HG13 ILE 14 - HN ILE 14 3.62 +/- 0.57 99.577% * 98.6901% (0.34 7.10 256.49) = 99.998% kept QG1 VAL 52 - HN ILE 14 10.51 +/- 0.41 0.234% * 0.7314% (0.90 0.02 0.02) = 0.002% HG12 ILE 24 - HN ILE 14 11.33 +/- 1.15 0.175% * 0.3970% (0.49 0.02 0.02) = 0.001% HG13 ILE 85 - HN ILE 14 17.32 +/- 0.77 0.014% * 0.1816% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 813 (0.94, 7.26, 130.24 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 7.09, residual support = 256.4: QG2 ILE 14 - HN ILE 14 3.72 +/- 0.07 90.309% * 98.3605% (0.61 7.10 256.49) = 99.962% kept QD2 LEU 82 - HN ILE 14 5.62 +/- 0.68 9.518% * 0.3493% (0.76 0.02 0.02) = 0.037% QG2 VAL 52 - HN ILE 14 11.26 +/- 0.37 0.120% * 0.4324% (0.95 0.02 0.02) = 0.001% QD1 LEU 26 - HN ILE 14 13.42 +/- 0.60 0.042% * 0.1140% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN ILE 14 18.34 +/- 0.90 0.007% * 0.2957% (0.65 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN ILE 14 20.54 +/- 1.04 0.003% * 0.4481% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 814 (0.81, 7.26, 130.24 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 8.19, residual support = 256.5: QD1 ILE 14 - HN ILE 14 3.84 +/- 0.33 92.529% * 99.2380% (0.76 8.19 256.49) = 99.989% kept HB2 LEU 76 - HN ILE 14 6.91 +/- 0.78 3.654% * 0.1303% (0.41 0.02 0.02) = 0.005% HG LEU 22 - HN ILE 14 7.25 +/- 0.77 2.903% * 0.1421% (0.45 0.02 0.02) = 0.004% HG13 ILE 24 - HN ILE 14 10.83 +/- 0.65 0.217% * 0.2999% (0.95 0.02 0.02) = 0.001% QG2 ILE 96 - HN ILE 14 9.04 +/- 0.64 0.637% * 0.0706% (0.22 0.02 0.02) = 0.000% QG2 VAL 61 - HN ILE 14 13.31 +/- 0.51 0.060% * 0.1190% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 815 (0.32, 7.26, 130.24 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 0.0175, residual support = 0.0175: QG1 VAL 71 - HN ILE 14 5.71 +/- 0.50 86.687% * 30.3955% (0.99 0.02 0.02) = 87.377% kept QD1 LEU 63 - HN ILE 14 8.67 +/- 0.38 7.416% * 30.3955% (0.99 0.02 0.02) = 7.475% QD1 ILE 24 - HN ILE 14 9.12 +/- 0.43 5.779% * 26.6014% (0.87 0.02 0.02) = 5.098% QG1 VAL 7 - HN ILE 14 17.42 +/- 0.62 0.118% * 12.6076% (0.41 0.02 0.02) = 0.049% Distance limit 5.50 A violated in 10 structures by 0.31 A, eliminated. Peak unassigned. Peak 816 (8.91, 10.10, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 8.13, residual support = 37.8: T HN GLU- 16 - HN SER 15 2.75 +/- 0.08 99.987% * 99.5553% (0.95 8.13 37.75) = 100.000% kept HN LEU 63 - HN SER 15 12.78 +/- 0.23 0.010% * 0.2389% (0.92 0.02 0.02) = 0.000% HN VAL 65 - HN SER 15 16.40 +/- 0.52 0.002% * 0.1260% (0.49 0.02 0.02) = 0.000% T HN ASP- 41 - HN SER 15 21.23 +/- 0.39 0.000% * 0.0799% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 817 (8.01, 10.10, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 6.21, residual support = 14.3: HN SER 18 - HN SER 15 4.35 +/- 0.09 99.941% * 97.6049% (0.49 6.21 14.34) = 100.000% kept HD21 ASN 69 - HN SER 15 17.84 +/- 0.74 0.022% * 0.3659% (0.57 0.02 0.02) = 0.000% HN LEU 26 - HN SER 15 19.62 +/- 0.49 0.012% * 0.6236% (0.97 0.02 0.02) = 0.000% HN ASP- 44 - HN SER 15 19.70 +/- 0.69 0.012% * 0.6236% (0.97 0.02 0.02) = 0.000% HN PHE 28 - HN SER 15 20.92 +/- 0.40 0.008% * 0.3145% (0.49 0.02 0.02) = 0.000% HN ALA 34 - HN SER 15 25.09 +/- 0.40 0.003% * 0.1797% (0.28 0.02 0.02) = 0.000% HN ASP- 87 - HN SER 15 26.00 +/- 0.39 0.002% * 0.1439% (0.22 0.02 0.02) = 0.000% HN THR 4 - HN SER 15 32.31 +/- 1.71 0.001% * 0.1439% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 818 (7.29, 10.10, 128.89 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 6.3, residual support = 70.4: HN ILE 14 - HN SER 15 4.11 +/- 0.18 99.995% * 98.1451% (0.18 6.30 70.36) = 100.000% kept QD PHE 36 - HN SER 15 24.68 +/- 0.31 0.002% * 1.5433% (0.87 0.02 0.02) = 0.000% HN SER 49 - HN SER 15 23.46 +/- 0.58 0.003% * 0.3116% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 819 (7.05, 10.10, 128.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 10.0, residual support = 23.2: HN LYS+ 17 - HN SER 15 4.08 +/- 0.10 99.956% * 99.8571% (0.92 10.00 23.18) = 100.000% kept QE PHE 32 - HN SER 15 16.40 +/- 0.31 0.024% * 0.0889% (0.41 0.02 0.02) = 0.000% HD2 HIS 99 - HN SER 15 17.50 +/- 1.72 0.020% * 0.0539% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 820 (4.82, 10.10, 128.89 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 0.0196, residual support = 0.0196: HA TYR 81 - HN SER 15 9.28 +/- 0.28 99.045% * 32.1548% (0.45 0.02 0.02) = 98.006% kept HA TRP 50 - HN SER 15 20.15 +/- 0.47 0.955% * 67.8452% (0.95 0.02 0.02) = 1.994% Distance limit 5.50 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 821 (4.50, 10.10, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.96, residual support = 14.3: HB2 SER 18 - HN SER 15 4.62 +/- 0.24 97.710% * 97.5311% (0.87 2.96 14.34) = 99.992% kept HA LEU 22 - HN SER 15 9.18 +/- 0.32 1.669% * 0.4001% (0.53 0.02 0.02) = 0.007% HA ASN 100 - HN SER 15 12.45 +/- 1.10 0.302% * 0.1693% (0.22 0.02 0.02) = 0.001% HA ASN 74 - HN SER 15 13.76 +/- 0.68 0.156% * 0.2114% (0.28 0.02 0.02) = 0.000% HA ASN 69 - HN SER 15 14.16 +/- 0.81 0.126% * 0.1896% (0.25 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 15 17.87 +/- 0.60 0.031% * 0.3409% (0.45 0.02 0.02) = 0.000% HA VAL 7 - HN SER 15 24.19 +/- 0.32 0.005% * 0.5224% (0.69 0.02 0.02) = 0.000% HA MET 1 - HN SER 15 34.77 +/- 2.79 0.001% * 0.6352% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 822 (4.36, 10.10, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 7.34, residual support = 70.4: O HA ILE 14 - HN SER 15 2.20 +/- 0.03 100.000% * 99.0745% (0.87 7.34 70.36) = 100.000% kept HA PRO 33 - HN SER 15 25.32 +/- 0.26 0.000% * 0.3106% (1.00 0.02 0.02) = 0.000% HA1 GLY 47 - HN SER 15 26.06 +/- 1.02 0.000% * 0.2792% (0.90 0.02 0.02) = 0.000% HA ASN 29 - HN SER 15 21.89 +/- 0.45 0.000% * 0.0616% (0.20 0.02 0.02) = 0.000% HA ILE 38 - HN SER 15 29.51 +/- 0.33 0.000% * 0.1396% (0.45 0.02 0.02) = 0.000% HA THR 4 - HN SER 15 32.55 +/- 1.46 0.000% * 0.0866% (0.28 0.02 0.02) = 0.000% HB THR 4 - HN SER 15 32.39 +/- 3.17 0.000% * 0.0480% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 823 (3.98, 10.10, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.52, residual support = 22.1: O HA SER 15 - HN SER 15 2.72 +/- 0.03 99.967% * 99.1721% (0.90 4.52 22.07) = 100.000% kept HA LYS+ 72 - HN SER 15 10.62 +/- 0.73 0.033% * 0.4090% (0.84 0.02 0.02) = 0.000% HB2 SER 46 - HN SER 15 21.41 +/- 1.06 0.000% * 0.0858% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 15 23.80 +/- 0.76 0.000% * 0.0756% (0.15 0.02 0.02) = 0.000% HA1 GLY 5 - HN SER 15 30.85 +/- 0.82 0.000% * 0.2576% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 824 (3.50, 10.10, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.52, residual support = 22.1: O QB SER 15 - HN SER 15 2.19 +/- 0.19 99.942% * 98.4341% (0.87 4.52 22.07) = 100.000% kept HA LEU 76 - HN SER 15 8.07 +/- 0.63 0.054% * 0.4638% (0.92 0.02 0.02) = 0.000% HA GLU- 23 - HN SER 15 12.56 +/- 0.39 0.004% * 0.4925% (0.98 0.02 0.02) = 0.000% QB SER 49 - HN SER 15 20.34 +/- 0.45 0.000% * 0.3251% (0.65 0.02 0.02) = 0.000% HD3 PRO 37 - HN SER 15 28.83 +/- 0.33 0.000% * 0.2845% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.74, 10.10, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 13.6: QB ASP- 78 - HN SER 15 2.54 +/- 0.47 99.984% * 98.3472% (0.69 2.96 13.56) = 100.000% kept HB2 ASN 100 - HN SER 15 12.56 +/- 0.68 0.012% * 0.5873% (0.61 0.02 0.02) = 0.000% HB3 TYR 97 - HN SER 15 15.82 +/- 0.63 0.003% * 0.2692% (0.28 0.02 0.02) = 0.000% HB3 TYR 93 - HN SER 15 19.51 +/- 0.57 0.001% * 0.3981% (0.41 0.02 0.02) = 0.000% HB3 PHE 28 - HN SER 15 21.08 +/- 0.37 0.000% * 0.3981% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.25, 10.10, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 4.22, residual support = 37.8: QG GLU- 16 - HN SER 15 4.52 +/- 0.41 99.905% * 92.8877% (0.15 4.22 37.75) = 99.998% kept HG2 GLN 83 - HN SER 15 17.57 +/- 0.88 0.037% * 2.0697% (0.73 0.02 0.02) = 0.001% HB2 PRO 25 - HN SER 15 17.36 +/- 0.49 0.037% * 1.4995% (0.53 0.02 0.02) = 0.001% HB3 GLN 8 - HN SER 15 21.37 +/- 0.57 0.010% * 2.7506% (0.97 0.02 0.02) = 0.000% HB VAL 40 - HN SER 15 21.36 +/- 0.53 0.011% * 0.7925% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 827 (1.93, 10.10, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.507, support = 0.0121, residual support = 22.9: HB3 GLU- 16 - HN SER 15 6.23 +/- 0.14 48.779% * 13.2055% (0.84 0.02 37.75) = 60.649% kept HB3 GLU- 77 - HN SER 15 6.27 +/- 1.02 47.248% * 8.3179% (0.53 0.02 0.02) = 37.003% HB VAL 71 - HN SER 15 9.63 +/- 0.80 3.797% * 5.9336% (0.38 0.02 0.02) = 2.121% HB2 LYS+ 60 - HN SER 15 17.56 +/- 0.84 0.100% * 13.2055% (0.84 0.02 0.02) = 0.124% HB3 ARG+ 53 - HN SER 15 20.22 +/- 0.59 0.042% * 14.1788% (0.90 0.02 0.02) = 0.056% HB3 TYR 31 - HN SER 15 24.83 +/- 0.96 0.012% * 15.6700% (0.99 0.02 0.02) = 0.018% QB GLU- 6 - HN SER 15 24.47 +/- 0.28 0.013% * 13.7139% (0.87 0.02 0.02) = 0.017% QG PRO 37 - HN SER 15 26.42 +/- 0.36 0.008% * 15.7748% (1.00 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 20 structures by 0.73 A, eliminated. Peak unassigned. Peak 828 (1.76, 10.10, 128.89 ppm): 10 chemical-shift based assignments, quality = 0.249, support = 6.34, residual support = 70.3: HB ILE 14 - HN SER 15 4.51 +/- 0.12 90.194% * 93.0315% (0.25 6.34 70.36) = 99.962% kept HB3 LYS+ 17 - HN SER 15 7.09 +/- 0.73 7.781% * 0.2062% (0.18 0.02 23.18) = 0.019% HG LEU 82 - HN SER 15 9.01 +/- 0.33 1.482% * 0.7141% (0.61 0.02 0.02) = 0.013% HB3 LYS+ 20 - HN SER 15 11.14 +/- 0.61 0.426% * 0.9834% (0.84 0.02 0.02) = 0.005% HB ILE 95 - HN SER 15 16.96 +/- 0.47 0.033% * 1.1541% (0.98 0.02 0.02) = 0.000% HB VAL 61 - HN SER 15 17.47 +/- 0.55 0.028% * 0.9834% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN SER 15 18.33 +/- 0.45 0.021% * 0.9428% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 55 - HN SER 15 20.77 +/- 0.74 0.010% * 0.8087% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN SER 15 21.46 +/- 0.59 0.008% * 0.9428% (0.80 0.02 0.02) = 0.000% HB3 PRO 25 - HN SER 15 18.83 +/- 0.47 0.018% * 0.2330% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.30, 10.10, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.275, support = 0.0198, residual support = 69.6: HG12 ILE 14 - HN SER 15 5.39 +/- 0.33 99.047% * 14.4739% (0.28 0.02 70.36) = 98.866% kept HB3 LEU 63 - HN SER 15 12.84 +/- 0.33 0.578% * 19.5378% (0.38 0.02 0.02) = 0.778% QG2 THR 51 - HN SER 15 18.91 +/- 0.33 0.057% * 43.4821% (0.84 0.02 0.02) = 0.170% HG LEU 63 - HN SER 15 14.38 +/- 0.36 0.299% * 8.0322% (0.15 0.02 0.02) = 0.166% HD2 LYS+ 56 - HN SER 15 22.69 +/- 0.90 0.020% * 14.4739% (0.28 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 9 structures by 0.08 A, eliminated. Peak unassigned. Peak 830 (1.07, 10.10, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.34, residual support = 70.4: HG13 ILE 14 - HN SER 15 5.14 +/- 0.35 99.376% * 98.5355% (0.34 6.34 70.36) = 99.996% kept QG1 VAL 52 - HN SER 15 12.93 +/- 0.31 0.413% * 0.8177% (0.90 0.02 0.02) = 0.003% HG12 ILE 24 - HN SER 15 15.09 +/- 1.09 0.186% * 0.4438% (0.49 0.02 0.02) = 0.001% HG13 ILE 85 - HN SER 15 20.69 +/- 0.58 0.025% * 0.2030% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 831 (0.94, 10.10, 128.89 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.94, residual support = 70.4: QG2 ILE 14 - HN SER 15 2.97 +/- 0.33 99.649% * 98.5321% (0.61 7.94 70.36) = 99.999% kept QD2 LEU 82 - HN SER 15 8.02 +/- 0.47 0.333% * 0.3128% (0.76 0.02 0.02) = 0.001% QG2 VAL 52 - HN SER 15 13.73 +/- 0.37 0.012% * 0.3872% (0.95 0.02 0.02) = 0.000% QD1 LEU 26 - HN SER 15 16.00 +/- 0.43 0.005% * 0.1021% (0.25 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN SER 15 22.43 +/- 0.80 0.001% * 0.4012% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN SER 15 21.41 +/- 0.91 0.001% * 0.2648% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 832 (0.81, 10.10, 128.89 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 7.34, residual support = 70.4: QD1 ILE 14 - HN SER 15 3.39 +/- 0.40 98.342% * 99.1500% (0.76 7.34 70.36) = 99.998% kept HB2 LEU 76 - HN SER 15 8.32 +/- 0.64 1.249% * 0.1454% (0.41 0.02 0.02) = 0.002% HG LEU 22 - HN SER 15 10.95 +/- 0.72 0.127% * 0.1586% (0.45 0.02 0.02) = 0.000% QG2 ILE 96 - HN SER 15 10.18 +/- 0.55 0.252% * 0.0787% (0.22 0.02 0.02) = 0.000% HG13 ILE 24 - HN SER 15 14.62 +/- 0.60 0.020% * 0.3346% (0.95 0.02 0.02) = 0.000% QG2 VAL 61 - HN SER 15 15.97 +/- 0.30 0.011% * 0.1327% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 833 (9.55, 8.91, 119.77 ppm): 4 chemical-shift based assignments, quality = 0.0156, support = 5.98, residual support = 43.0: T HN LEU 42 - HN ASP- 41 4.20 +/- 0.12 96.082% * 90.4824% (0.02 5.98 42.98) = 99.984% kept HN TYR 93 - HN ASP- 41 7.19 +/- 0.28 3.896% * 0.3390% (0.02 0.02 0.02) = 0.015% HN TYR 93 - HN GLU- 16 19.16 +/- 0.34 0.011% * 4.8491% (0.25 0.02 0.02) = 0.001% T HN LEU 42 - HN GLU- 16 19.10 +/- 0.38 0.011% * 4.3295% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 834 (10.09, 8.91, 119.77 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 8.13, residual support = 37.8: T HN SER 15 - HN GLU- 16 2.75 +/- 0.08 100.000% * 99.9828% (0.76 8.13 37.75) = 100.000% kept T HN SER 15 - HN ASP- 41 21.23 +/- 0.39 0.000% * 0.0172% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 835 (9.13, 8.91, 119.77 ppm): 4 chemical-shift based assignments, quality = 0.0396, support = 4.38, residual support = 33.1: T HN VAL 40 - HN ASP- 41 4.16 +/- 0.05 99.981% * 89.9563% (0.04 4.38 33.10) = 99.999% kept HN GLU- 59 - HN GLU- 16 19.42 +/- 0.92 0.010% * 3.8953% (0.38 0.02 0.02) = 0.000% T HN VAL 40 - HN GLU- 16 23.43 +/- 0.38 0.003% * 5.8761% (0.57 0.02 0.02) = 0.000% HN GLU- 59 - HN ASP- 41 20.94 +/- 0.38 0.006% * 0.2723% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 836 (8.24, 8.91, 119.77 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 4.42, residual support = 4.42: HN SER 19 - HN GLU- 16 4.78 +/- 0.20 99.809% * 98.5889% (0.28 4.42 4.42) = 99.999% kept HN ILE 96 - HN GLU- 16 17.41 +/- 0.33 0.044% * 0.9724% (0.61 0.02 0.02) = 0.000% HN ILE 96 - HN ASP- 41 15.96 +/- 0.28 0.075% * 0.0680% (0.04 0.02 0.02) = 0.000% HN SER 19 - HN ASP- 41 18.02 +/- 0.38 0.036% * 0.0312% (0.02 0.02 0.02) = 0.000% HN ASP- 3 - HN ASP- 41 19.12 +/- 2.11 0.035% * 0.0222% (0.01 0.02 0.02) = 0.000% HN ASP- 3 - HN GLU- 16 32.94 +/- 2.35 0.001% * 0.3173% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 837 (7.99, 8.91, 119.77 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 6.94, residual support = 18.3: T HN SER 18 - HN GLU- 16 3.87 +/- 0.12 99.454% * 98.7484% (0.80 6.94 18.31) = 100.000% kept HN ALA 34 - HN ASP- 41 11.83 +/- 0.17 0.124% * 0.0240% (0.07 0.02 0.02) = 0.000% HD21 ASN 69 - HN GLU- 16 17.91 +/- 0.63 0.010% * 0.2581% (0.73 0.02 0.02) = 0.000% HN ASP- 44 - HN ASP- 41 10.24 +/- 0.21 0.296% * 0.0069% (0.02 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 41 13.51 +/- 1.01 0.064% * 0.0180% (0.05 0.02 0.02) = 0.000% HN LEU 26 - HN GLU- 16 18.84 +/- 0.62 0.008% * 0.0988% (0.28 0.02 0.02) = 0.000% HN ALA 34 - HN GLU- 16 23.99 +/- 0.51 0.002% * 0.3431% (0.97 0.02 0.02) = 0.000% HN ASP- 44 - HN GLU- 16 20.96 +/- 0.56 0.004% * 0.0988% (0.28 0.02 0.02) = 0.000% HN THR 4 - HN ASP- 41 18.31 +/- 1.80 0.011% * 0.0246% (0.07 0.02 0.02) = 0.000% T HN SER 18 - HN ASP- 41 17.64 +/- 0.39 0.012% * 0.0199% (0.06 0.02 0.02) = 0.000% HN THR 4 - HN GLU- 16 32.63 +/- 1.95 0.000% * 0.3523% (0.99 0.02 0.02) = 0.000% HN LEU 26 - HN ASP- 41 16.86 +/- 0.35 0.015% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 838 (7.06, 8.91, 119.77 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 10.0, residual support = 73.0: T HN LYS+ 17 - HN GLU- 16 2.45 +/- 0.09 100.000% * 99.9860% (0.87 10.00 72.96) = 100.000% kept T HN LYS+ 17 - HN ASP- 41 19.12 +/- 0.53 0.000% * 0.0140% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 839 (5.75, 8.91, 119.77 ppm): 2 chemical-shift based assignments, quality = 0.0685, support = 4.58, residual support = 30.2: O HA ASP- 41 - HN ASP- 41 2.86 +/- 0.01 99.999% * 94.1179% (0.07 4.58 30.18) = 100.000% kept HA ASP- 41 - HN GLU- 16 20.43 +/- 0.42 0.001% * 5.8821% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 840 (5.35, 8.91, 119.77 ppm): 4 chemical-shift based assignments, quality = 0.0368, support = 3.73, residual support = 20.8: HA THR 91 - HN ASP- 41 2.68 +/- 0.20 95.217% * 85.8396% (0.04 3.73 20.76) = 99.971% kept HA LEU 42 - HN ASP- 41 4.50 +/- 0.09 4.782% * 0.4952% (0.04 0.02 42.98) = 0.029% HA LEU 42 - HN GLU- 16 19.08 +/- 0.32 0.001% * 7.0830% (0.57 0.02 0.02) = 0.000% HA THR 91 - HN GLU- 16 22.85 +/- 0.46 0.000% * 6.5822% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 841 (5.10, 8.91, 119.77 ppm): 6 chemical-shift based assignments, quality = 0.0693, support = 4.52, residual support = 33.1: O HA VAL 40 - HN ASP- 41 2.19 +/- 0.01 99.996% * 88.7978% (0.07 4.52 33.10) = 100.000% kept HA GLN 83 - HN GLU- 16 16.44 +/- 0.42 0.001% * 4.3371% (0.76 0.02 0.02) = 0.000% HA GLN 83 - HN ASP- 41 13.21 +/- 0.36 0.002% * 0.3032% (0.05 0.02 0.02) = 0.000% HA VAL 40 - HN GLU- 16 22.09 +/- 0.39 0.000% * 5.6249% (0.99 0.02 0.02) = 0.000% HA LYS+ 56 - HN GLU- 16 17.87 +/- 0.65 0.000% * 0.8756% (0.15 0.02 0.02) = 0.000% HA LYS+ 56 - HN ASP- 41 14.60 +/- 0.37 0.001% * 0.0612% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 842 (4.82, 8.91, 119.77 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 0.0123, residual support = 0.0123: HA TYR 81 - HN GLU- 16 11.16 +/- 0.19 20.297% * 30.0536% (0.45 0.02 0.02) = 61.586% kept HA TRP 50 - HN ASP- 41 8.91 +/- 0.20 78.042% * 4.4335% (0.07 0.02 0.02) = 34.933% HA TRP 50 - HN GLU- 16 20.66 +/- 0.36 0.506% * 63.4117% (0.95 0.02 0.02) = 3.236% HA TYR 81 - HN ASP- 41 18.02 +/- 0.37 1.155% * 2.1012% (0.03 0.02 0.02) = 0.245% Distance limit 5.50 A violated in 20 structures by 5.66 A, eliminated. Peak unassigned. Peak 843 (4.59, 8.91, 119.77 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.02, residual support = 0.02: HA1 GLY 79 - HN GLU- 16 10.42 +/- 0.51 99.374% * 93.4652% (0.87 0.02 0.02) = 99.956% kept HA1 GLY 79 - HN ASP- 41 24.36 +/- 0.40 0.626% * 6.5348% (0.06 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 20 structures by 4.92 A, eliminated. Peak unassigned. Peak 844 (4.36, 8.91, 119.77 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.46, residual support = 29.1: HA ILE 14 - HN GLU- 16 3.52 +/- 0.20 99.464% * 97.8862% (0.87 3.46 29.12) = 100.000% kept HA PRO 33 - HN ASP- 41 9.68 +/- 0.15 0.242% * 0.0455% (0.07 0.02 0.02) = 0.000% HA ILE 38 - HN ASP- 41 10.09 +/- 0.10 0.190% * 0.0204% (0.03 0.02 0.02) = 0.000% HA1 GLY 47 - HN ASP- 41 15.22 +/- 0.56 0.016% * 0.0409% (0.06 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 41 11.89 +/- 0.50 0.071% * 0.0090% (0.01 0.02 0.02) = 0.000% HA PRO 33 - HN GLU- 16 24.55 +/- 0.43 0.001% * 0.6506% (1.00 0.02 0.02) = 0.000% HA1 GLY 47 - HN GLU- 16 27.49 +/- 0.85 0.000% * 0.5848% (0.90 0.02 0.02) = 0.000% HA ASN 29 - HN GLU- 16 21.26 +/- 0.60 0.002% * 0.1290% (0.20 0.02 0.02) = 0.000% HA ILE 14 - HN ASP- 41 20.51 +/- 0.38 0.003% * 0.0395% (0.06 0.02 0.02) = 0.000% HA ILE 38 - HN GLU- 16 29.00 +/- 0.39 0.000% * 0.2923% (0.45 0.02 0.02) = 0.000% HA THR 4 - HN ASP- 41 19.04 +/- 1.89 0.005% * 0.0127% (0.02 0.02 0.02) = 0.000% HB THR 4 - HN ASP- 41 19.16 +/- 2.07 0.005% * 0.0070% (0.01 0.02 0.02) = 0.000% HA THR 4 - HN GLU- 16 33.00 +/- 1.74 0.000% * 0.1813% (0.28 0.02 0.02) = 0.000% HB THR 4 - HN GLU- 16 32.78 +/- 3.35 0.000% * 0.1006% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 845 (4.12, 8.91, 119.77 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 5.17, residual support = 90.4: O HA GLU- 16 - HN GLU- 16 2.83 +/- 0.02 96.413% * 98.2243% (0.95 5.17 90.44) = 99.991% kept QB SER 19 - HN GLU- 16 5.30 +/- 0.48 2.653% * 0.3067% (0.76 0.02 4.42) = 0.009% HB THR 39 - HN ASP- 41 6.39 +/- 0.56 0.913% * 0.0278% (0.07 0.02 0.02) = 0.000% HA ILE 95 - HN GLU- 16 18.31 +/- 0.27 0.001% * 0.3481% (0.87 0.02 0.02) = 0.000% HA LEU 26 - HN GLU- 16 20.10 +/- 0.58 0.001% * 0.3067% (0.76 0.02 0.02) = 0.000% HA ILE 95 - HN ASP- 41 14.25 +/- 0.26 0.006% * 0.0243% (0.06 0.02 0.02) = 0.000% HA GLU- 30 - HN ASP- 41 14.61 +/- 0.53 0.005% * 0.0193% (0.05 0.02 0.02) = 0.000% HA LEU 26 - HN ASP- 41 15.19 +/- 0.39 0.004% * 0.0214% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 16 27.03 +/- 0.61 0.000% * 0.3977% (0.99 0.02 0.02) = 0.000% HA GLU- 30 - HN GLU- 16 26.05 +/- 0.59 0.000% * 0.2757% (0.69 0.02 0.02) = 0.000% QB SER 19 - HN ASP- 41 17.17 +/- 0.44 0.002% * 0.0214% (0.05 0.02 0.02) = 0.000% HA GLU- 16 - HN ASP- 41 21.83 +/- 0.63 0.000% * 0.0265% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 846 (3.98, 8.91, 119.77 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.75, residual support = 37.8: O HA SER 15 - HN GLU- 16 3.52 +/- 0.04 99.885% * 99.2798% (0.90 5.75 37.75) = 100.000% kept HA LYS+ 72 - HN GLU- 16 11.92 +/- 0.73 0.079% * 0.3214% (0.84 0.02 0.02) = 0.000% HA LYS+ 72 - HN ASP- 41 17.84 +/- 0.32 0.006% * 0.0225% (0.06 0.02 0.02) = 0.000% HA1 GLY 5 - HN ASP- 41 17.70 +/- 1.43 0.008% * 0.0142% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 16 21.87 +/- 0.93 0.002% * 0.0594% (0.15 0.02 0.02) = 0.000% HB2 SER 46 - HN GLU- 16 23.07 +/- 1.03 0.001% * 0.0674% (0.18 0.02 0.02) = 0.000% HA SER 15 - HN ASP- 41 19.98 +/- 0.51 0.003% * 0.0241% (0.06 0.02 0.02) = 0.000% HB2 SER 46 - HN ASP- 41 15.63 +/- 1.06 0.014% * 0.0047% (0.01 0.02 0.02) = 0.000% HA1 GLY 5 - HN GLU- 16 31.47 +/- 1.07 0.000% * 0.2024% (0.53 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 41 21.41 +/- 0.45 0.002% * 0.0042% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 847 (3.50, 8.91, 119.77 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.75, residual support = 37.8: QB SER 15 - HN GLU- 16 3.02 +/- 0.10 99.332% * 98.6579% (0.87 5.75 37.75) = 100.000% kept HA LEU 76 - HN GLU- 16 10.24 +/- 0.49 0.068% * 0.3649% (0.92 0.02 0.02) = 0.000% HA GLU- 23 - HN GLU- 16 11.45 +/- 0.54 0.035% * 0.3875% (0.98 0.02 0.02) = 0.000% QB SER 49 - HN ASP- 41 7.26 +/- 0.32 0.537% * 0.0179% (0.05 0.02 0.02) = 0.000% HA GLU- 23 - HN ASP- 41 13.95 +/- 0.37 0.010% * 0.0271% (0.07 0.02 0.02) = 0.000% QB SER 49 - HN GLU- 16 21.04 +/- 0.37 0.001% * 0.2557% (0.65 0.02 0.02) = 0.000% HD3 PRO 37 - HN ASP- 41 13.47 +/- 0.12 0.013% * 0.0156% (0.04 0.02 0.02) = 0.000% HA LEU 76 - HN ASP- 41 17.29 +/- 0.45 0.003% * 0.0255% (0.06 0.02 0.02) = 0.000% HD3 PRO 37 - HN GLU- 16 27.89 +/- 0.47 0.000% * 0.2238% (0.57 0.02 0.02) = 0.000% QB SER 15 - HN ASP- 41 20.15 +/- 0.47 0.001% * 0.0240% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.57, 8.91, 119.77 ppm): 16 chemical-shift based assignments, quality = 0.773, support = 0.0193, residual support = 0.0193: HB3 PHE 13 - HN GLU- 16 7.59 +/- 0.58 82.492% * 20.0919% (0.80 0.02 0.02) = 96.522% kept HB3 ASN 100 - HN GLU- 16 14.73 +/- 0.68 1.793% * 10.3155% (0.41 0.02 0.02) = 1.077% HB3 TYR 81 - HN GLU- 16 14.07 +/- 0.32 2.195% * 7.7445% (0.31 0.02 0.02) = 0.990% HE2 LYS+ 56 - HN ASP- 41 11.57 +/- 0.55 7.136% * 0.9932% (0.04 0.02 0.02) = 0.413% HG3 MET 10 - HN GLU- 16 17.22 +/- 0.91 0.652% * 10.3155% (0.41 0.02 0.02) = 0.391% HE2 LYS+ 56 - HN GLU- 16 20.48 +/- 0.75 0.226% * 14.2058% (0.57 0.02 0.02) = 0.187% HD3 PRO 35 - HN ASP- 41 14.09 +/- 0.21 2.131% * 1.3407% (0.05 0.02 0.02) = 0.166% HD3 PRO 35 - HN GLU- 16 23.92 +/- 0.57 0.087% * 19.1758% (0.76 0.02 0.02) = 0.097% HG3 MET 10 - HN ASP- 41 14.90 +/- 0.61 1.596% * 0.7212% (0.03 0.02 0.02) = 0.067% HB3 PHE 13 - HN ASP- 41 18.17 +/- 1.43 0.626% * 1.4048% (0.06 0.02 0.02) = 0.051% HB3 TYR 81 - HN ASP- 41 18.99 +/- 0.41 0.362% * 0.5415% (0.02 0.02 0.02) = 0.011% HB3 ASN 100 - HN ASP- 41 20.25 +/- 0.47 0.250% * 0.7212% (0.03 0.02 0.02) = 0.011% HG3 MET 1 - HN ASP- 41 22.10 +/- 2.61 0.212% * 0.5415% (0.02 0.02 0.02) = 0.007% HG3 MET 1 - HN GLU- 16 35.62 +/- 3.66 0.009% * 7.7445% (0.31 0.02 0.02) = 0.004% HG2 MET 1 - HN ASP- 41 22.06 +/- 2.89 0.224% * 0.2707% (0.01 0.02 0.02) = 0.004% HG2 MET 1 - HN GLU- 16 35.38 +/- 3.62 0.010% * 3.8715% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 2.09 A, eliminated. Peak unassigned. Peak 849 (2.25, 8.91, 119.77 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 5.75, residual support = 90.4: QG GLU- 16 - HN GLU- 16 2.60 +/- 0.31 89.492% * 94.3021% (0.15 5.75 90.44) = 99.995% kept HB VAL 40 - HN ASP- 41 4.12 +/- 0.44 10.492% * 0.0413% (0.02 0.02 33.10) = 0.005% HB2 PRO 25 - HN GLU- 16 16.98 +/- 0.61 0.001% * 1.1183% (0.53 0.02 0.02) = 0.000% HB3 GLN 8 - HN ASP- 41 12.66 +/- 0.53 0.008% * 0.1434% (0.07 0.02 0.02) = 0.000% HG2 GLN 83 - HN GLU- 16 19.09 +/- 0.80 0.001% * 1.5435% (0.73 0.02 0.02) = 0.000% HB3 GLN 8 - HN GLU- 16 22.36 +/- 0.59 0.000% * 2.0513% (0.97 0.02 0.02) = 0.000% HG2 GLN 83 - HN ASP- 41 14.29 +/- 0.97 0.004% * 0.1079% (0.05 0.02 0.02) = 0.000% HB VAL 40 - HN GLU- 16 20.97 +/- 0.49 0.000% * 0.5910% (0.28 0.02 0.02) = 0.000% HB2 PRO 25 - HN ASP- 41 16.55 +/- 0.39 0.002% * 0.0782% (0.04 0.02 0.02) = 0.000% QG GLU- 16 - HN ASP- 41 21.00 +/- 0.77 0.000% * 0.0229% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 850 (2.08, 8.91, 119.77 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 90.4: O HB2 GLU- 16 - HN GLU- 16 2.32 +/- 0.12 99.906% * 98.0716% (0.87 5.17 90.44) = 100.000% kept HB2 LYS+ 11 - HN GLU- 16 10.95 +/- 0.66 0.010% * 0.3173% (0.73 0.02 0.02) = 0.000% HG2 MET 54 - HN ASP- 41 8.74 +/- 0.98 0.056% * 0.0303% (0.07 0.02 0.02) = 0.000% HG2 MET 54 - HN GLU- 16 16.10 +/- 0.64 0.001% * 0.4331% (0.99 0.02 0.02) = 0.000% QB ARG+ 88 - HN ASP- 41 11.20 +/- 1.24 0.014% * 0.0274% (0.06 0.02 0.02) = 0.000% HB3 PRO 37 - HN ASP- 41 11.56 +/- 0.19 0.007% * 0.0245% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 11 - HN ASP- 41 13.99 +/- 0.59 0.002% * 0.0222% (0.05 0.02 0.02) = 0.000% HG3 GLN 83 - HN GLU- 16 18.87 +/- 0.64 0.000% * 0.1215% (0.28 0.02 0.02) = 0.000% HG3 GLN 83 - HN ASP- 41 13.84 +/- 0.79 0.002% * 0.0085% (0.02 0.02 0.02) = 0.000% QB ARG+ 88 - HN GLU- 16 26.92 +/- 0.95 0.000% * 0.3919% (0.90 0.02 0.02) = 0.000% HB3 PRO 37 - HN GLU- 16 26.51 +/- 0.47 0.000% * 0.3499% (0.80 0.02 0.02) = 0.000% HB2 GLU- 16 - HN ASP- 41 22.03 +/- 0.75 0.000% * 0.0265% (0.06 0.02 0.02) = 0.000% HB2 MET 1 - HN ASP- 41 21.26 +/- 2.61 0.000% * 0.0115% (0.03 0.02 0.02) = 0.000% HB2 MET 1 - HN GLU- 16 34.37 +/- 3.39 0.000% * 0.1640% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 851 (1.90, 8.91, 119.77 ppm): 22 chemical-shift based assignments, quality = 0.448, support = 5.17, residual support = 90.3: O HB3 GLU- 16 - HN GLU- 16 3.52 +/- 0.07 81.144% * 96.0545% (0.45 5.17 90.44) = 99.860% kept HB2 LYS+ 17 - HN GLU- 16 4.62 +/- 0.46 17.864% * 0.6013% (0.73 0.02 72.96) = 0.138% HB VAL 71 - HN GLU- 16 10.38 +/- 0.55 0.134% * 0.7426% (0.90 0.02 0.02) = 0.001% QB LYS+ 80 - HN GLU- 16 11.37 +/- 0.41 0.074% * 0.3712% (0.45 0.02 0.02) = 0.000% QB PHE 70 - HN GLU- 16 13.38 +/- 0.47 0.028% * 0.2065% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN GLU- 16 15.74 +/- 0.98 0.011% * 0.3712% (0.45 0.02 0.02) = 0.000% HB VAL 7 - HN ASP- 41 9.88 +/- 0.55 0.176% * 0.0217% (0.03 0.02 0.02) = 0.000% QB PHE 70 - HN ASP- 41 9.22 +/- 0.27 0.257% * 0.0144% (0.02 0.02 0.02) = 0.000% HB3 TYR 31 - HN ASP- 41 9.92 +/- 0.90 0.185% * 0.0129% (0.02 0.02 0.02) = 0.000% HB VAL 71 - HN ASP- 41 14.10 +/- 0.45 0.020% * 0.0519% (0.06 0.02 0.02) = 0.000% QB GLU- 6 - HN ASP- 41 12.65 +/- 0.59 0.040% * 0.0238% (0.03 0.02 0.02) = 0.000% HB3 GLU- 59 - HN GLU- 16 20.25 +/- 1.11 0.002% * 0.3712% (0.45 0.02 0.02) = 0.000% QG PRO 37 - HN ASP- 41 12.19 +/- 0.12 0.047% * 0.0115% (0.01 0.02 0.02) = 0.000% HB VAL 7 - HN GLU- 16 23.62 +/- 0.68 0.001% * 0.3108% (0.38 0.02 0.02) = 0.000% QB GLU- 6 - HN GLU- 16 25.19 +/- 0.44 0.001% * 0.3404% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 17 - HN ASP- 41 18.19 +/- 0.95 0.005% * 0.0420% (0.05 0.02 0.02) = 0.000% HB3 TYR 31 - HN GLU- 16 24.76 +/- 1.08 0.001% * 0.1843% (0.22 0.02 0.02) = 0.000% QB LYS+ 80 - HN ASP- 41 17.89 +/- 0.37 0.005% * 0.0260% (0.03 0.02 0.02) = 0.000% QG PRO 37 - HN GLU- 16 25.53 +/- 0.43 0.001% * 0.1639% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN ASP- 41 19.40 +/- 0.37 0.003% * 0.0260% (0.03 0.02 0.02) = 0.000% HB3 GLU- 59 - HN ASP- 41 22.05 +/- 0.45 0.001% * 0.0260% (0.03 0.02 0.02) = 0.000% HB3 GLU- 16 - HN ASP- 41 22.44 +/- 0.93 0.001% * 0.0260% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 852 (1.24, 8.91, 119.77 ppm): 6 chemical-shift based assignments, quality = 0.171, support = 0.0153, residual support = 0.0153: QD1 LEU 82 - HN GLU- 16 8.10 +/- 0.38 75.869% * 14.8848% (0.22 0.02 0.02) = 76.672% kept HB3 LEU 82 - HN GLU- 16 12.42 +/- 0.61 5.920% * 51.0944% (0.76 0.02 0.02) = 20.538% HB3 LEU 82 - HN ASP- 41 13.02 +/- 0.66 4.802% * 3.5724% (0.05 0.02 0.02) = 1.165% QD1 LEU 82 - HN ASP- 41 11.25 +/- 0.47 11.416% * 1.0407% (0.02 0.02 0.02) = 0.807% HB3 LYS+ 56 - HN GLU- 16 20.18 +/- 0.78 0.322% * 27.4860% (0.41 0.02 0.02) = 0.601% HB3 LYS+ 56 - HN ASP- 41 15.38 +/- 0.61 1.671% * 1.9217% (0.03 0.02 0.02) = 0.218% Distance limit 5.50 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 853 (0.96, 8.91, 119.77 ppm): 20 chemical-shift based assignments, quality = 0.687, support = 7.38, residual support = 29.1: QG2 ILE 14 - HN GLU- 16 1.82 +/- 0.09 98.787% * 98.0868% (0.69 7.38 29.12) = 100.000% kept QG1 VAL 40 - HN ASP- 41 4.12 +/- 0.18 0.781% * 0.0121% (0.03 0.02 33.10) = 0.000% QG2 VAL 52 - HN ASP- 41 4.77 +/- 0.53 0.388% * 0.0083% (0.02 0.02 0.02) = 0.000% QD2 LEU 82 - HN GLU- 16 9.39 +/- 0.41 0.006% * 0.2035% (0.53 0.02 0.02) = 0.000% HG LEU 76 - HN GLU- 16 11.66 +/- 0.78 0.002% * 0.1734% (0.45 0.02 0.02) = 0.000% QD1 ILE 38 - HN ASP- 41 7.64 +/- 0.76 0.024% * 0.0075% (0.02 0.02 0.02) = 0.000% QG2 THR 64 - HN GLU- 16 13.68 +/- 0.40 0.001% * 0.2809% (0.73 0.02 0.02) = 0.000% QG2 THR 64 - HN ASP- 41 9.36 +/- 0.36 0.006% * 0.0196% (0.05 0.02 0.02) = 0.000% QG2 ILE 85 - HN ASP- 41 10.74 +/- 0.48 0.002% * 0.0256% (0.07 0.02 0.02) = 0.000% QG2 VAL 52 - HN GLU- 16 13.85 +/- 0.26 0.001% * 0.1194% (0.31 0.02 0.02) = 0.000% QD2 LEU 82 - HN ASP- 41 11.55 +/- 0.52 0.002% * 0.0142% (0.04 0.02 0.02) = 0.000% QG2 ILE 85 - HN GLU- 16 20.41 +/- 0.41 0.000% * 0.3659% (0.95 0.02 0.02) = 0.000% QG1 VAL 40 - HN GLU- 16 18.07 +/- 0.37 0.000% * 0.1734% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN GLU- 16 20.04 +/- 1.06 0.000% * 0.2502% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN ASP- 41 13.31 +/- 0.95 0.001% * 0.0175% (0.05 0.02 0.02) = 0.000% HG LEU 76 - HN ASP- 41 14.79 +/- 0.66 0.000% * 0.0121% (0.03 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN ASP- 41 13.78 +/- 0.50 0.001% * 0.0067% (0.02 0.02 0.02) = 0.000% QG2 ILE 14 - HN ASP- 41 17.30 +/- 0.64 0.000% * 0.0186% (0.05 0.02 0.02) = 0.000% QD1 ILE 38 - HN GLU- 16 23.43 +/- 0.70 0.000% * 0.1076% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN GLU- 16 23.59 +/- 0.63 0.000% * 0.0965% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 854 (0.81, 8.91, 119.77 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 5.03, residual support = 29.1: QD1 ILE 14 - HN GLU- 16 3.82 +/- 0.33 98.267% * 98.6519% (0.76 5.03 29.12) = 99.998% kept HB2 LEU 76 - HN GLU- 16 9.91 +/- 0.58 0.568% * 0.2111% (0.41 0.02 0.02) = 0.001% HG LEU 22 - HN GLU- 16 10.88 +/- 0.64 0.222% * 0.2303% (0.45 0.02 0.02) = 0.001% HG13 ILE 24 - HN GLU- 16 14.36 +/- 0.68 0.040% * 0.4858% (0.95 0.02 0.02) = 0.000% QG2 ILE 96 - HN GLU- 16 12.18 +/- 0.43 0.129% * 0.1143% (0.22 0.02 0.02) = 0.000% HG13 ILE 24 - HN ASP- 41 10.32 +/- 0.60 0.294% * 0.0340% (0.07 0.02 0.02) = 0.000% QG2 VAL 61 - HN GLU- 16 14.94 +/- 0.48 0.030% * 0.1928% (0.38 0.02 0.02) = 0.000% QG2 VAL 61 - HN ASP- 41 10.84 +/- 0.34 0.217% * 0.0135% (0.03 0.02 0.02) = 0.000% HG LEU 22 - HN ASP- 41 11.44 +/- 0.66 0.174% * 0.0161% (0.03 0.02 0.02) = 0.000% HB2 LEU 76 - HN ASP- 41 15.57 +/- 0.39 0.025% * 0.0148% (0.03 0.02 0.02) = 0.000% QD1 ILE 14 - HN ASP- 41 18.18 +/- 0.45 0.010% * 0.0274% (0.05 0.02 0.02) = 0.000% QG2 ILE 96 - HN ASP- 41 15.61 +/- 0.32 0.025% * 0.0080% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.57, 8.91, 119.77 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 0.0152, residual support = 0.0152: QD2 LEU 22 - HN GLU- 16 7.80 +/- 0.40 16.111% * 52.6717% (0.84 0.02 0.02) = 75.863% kept QD2 LEU 63 - HN ASP- 41 5.90 +/- 0.29 81.021% * 2.8521% (0.05 0.02 0.02) = 20.658% QD2 LEU 63 - HN GLU- 16 12.89 +/- 0.26 0.764% * 40.7935% (0.65 0.02 0.02) = 2.787% QD2 LEU 22 - HN ASP- 41 10.90 +/- 0.46 2.103% * 3.6826% (0.06 0.02 0.02) = 0.692% Distance limit 5.50 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 856 (7.27, 7.06, 114.28 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 8.63, residual support = 60.6: HN ILE 14 - HN LYS+ 17 3.99 +/- 0.18 99.993% * 99.4405% (0.65 8.63 60.61) = 100.000% kept QD PHE 36 - HN LYS+ 17 22.26 +/- 0.44 0.003% * 0.3290% (0.92 0.02 0.02) = 0.000% HN SER 49 - HN LYS+ 17 22.66 +/- 0.48 0.003% * 0.2305% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 857 (8.01, 7.06, 114.28 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 10.0, residual support = 115.1: T HN SER 18 - HN LYS+ 17 1.96 +/- 0.08 99.999% * 98.5000% (0.49 10.00 115.08) = 100.000% kept HN LEU 26 - HN LYS+ 17 17.22 +/- 0.42 0.000% * 0.3906% (0.97 0.02 0.02) = 0.000% HD21 ASN 69 - HN LYS+ 17 16.27 +/- 0.47 0.000% * 0.2291% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HN LYS+ 17 19.39 +/- 0.55 0.000% * 0.3906% (0.97 0.02 0.02) = 0.000% HN PHE 28 - HN LYS+ 17 18.80 +/- 0.45 0.000% * 0.1970% (0.49 0.02 0.02) = 0.000% HN ALA 34 - HN LYS+ 17 21.68 +/- 0.45 0.000% * 0.1125% (0.28 0.02 0.02) = 0.000% HN ASP- 87 - HN LYS+ 17 24.92 +/- 0.83 0.000% * 0.0901% (0.22 0.02 0.02) = 0.000% HN THR 4 - HN LYS+ 17 30.82 +/- 1.92 0.000% * 0.0901% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.25, 7.06, 114.28 ppm): 2 chemical-shift based assignments, quality = 0.139, support = 0.018, residual support = 0.018: HN ILE 96 - HN LYS+ 17 16.60 +/- 0.45 97.530% * 18.3422% (0.15 0.02 0.02) = 89.867% kept HN ASP- 3 - HN LYS+ 17 31.12 +/- 2.31 2.470% * 81.6578% (0.69 0.02 0.02) = 10.133% Distance limit 5.50 A violated in 20 structures by 11.10 A, eliminated. Peak unassigned. Peak 859 (8.92, 7.06, 114.28 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 10.0, residual support = 73.0: T HN GLU- 16 - HN LYS+ 17 2.45 +/- 0.09 99.962% * 99.4733% (0.84 10.00 72.96) = 100.000% kept HN LEU 63 - HN LYS+ 17 9.36 +/- 0.35 0.033% * 0.0979% (0.41 0.02 0.02) = 0.000% HN VAL 65 - HN LYS+ 17 13.08 +/- 0.48 0.004% * 0.2299% (0.97 0.02 0.02) = 0.000% T HN ASP- 41 - HN LYS+ 17 19.12 +/- 0.53 0.000% * 0.1989% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 860 (5.99, 7.06, 114.28 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.15, residual support = 115.1: HA SER 18 - HN LYS+ 17 4.55 +/- 0.06 100.000% *100.0000% (0.84 6.15 115.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.57, 7.06, 114.28 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 9.26, residual support = 297.2: O HA LYS+ 17 - HN LYS+ 17 2.94 +/- 0.00 99.972% * 99.8892% (0.80 9.26 297.17) = 100.000% kept HA1 GLY 79 - HN LYS+ 17 11.50 +/- 0.30 0.028% * 0.1108% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 862 (4.13, 7.06, 114.28 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 7.13, residual support = 72.9: O HA GLU- 16 - HN LYS+ 17 3.47 +/- 0.03 78.189% * 98.5375% (0.84 7.14 72.96) = 99.919% kept QB SER 19 - HN LYS+ 17 4.49 +/- 0.37 18.114% * 0.3240% (0.98 0.02 13.09) = 0.076% HA SER 19 - HN LYS+ 17 5.79 +/- 0.17 3.674% * 0.1020% (0.31 0.02 13.09) = 0.005% HA ILE 95 - HN LYS+ 17 17.26 +/- 0.43 0.005% * 0.3051% (0.92 0.02 0.02) = 0.000% HA PRO 25 - HN LYS+ 17 15.04 +/- 0.43 0.012% * 0.1020% (0.31 0.02 0.02) = 0.000% HA LEU 26 - HN LYS+ 17 18.25 +/- 0.42 0.004% * 0.3240% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 17 24.71 +/- 0.66 0.001% * 0.2400% (0.73 0.02 0.02) = 0.000% HA GLU- 30 - HN LYS+ 17 24.01 +/- 0.51 0.001% * 0.0654% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.92, 7.06, 114.28 ppm): 4 chemical-shift based assignments, quality = 0.198, support = 8.91, residual support = 297.2: QE LYS+ 17 - HN LYS+ 17 4.29 +/- 0.14 99.945% * 98.2538% (0.20 8.91 297.17) = 100.000% kept QB ASN 29 - HN LYS+ 17 18.09 +/- 0.48 0.018% * 1.0924% (0.98 0.02 0.02) = 0.000% HB3 PHE 9 - HN LYS+ 17 17.45 +/- 0.78 0.023% * 0.3440% (0.31 0.02 0.02) = 0.000% HB2 TYR 93 - HN LYS+ 17 19.05 +/- 0.55 0.013% * 0.3099% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 864 (2.26, 7.06, 114.28 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.75, residual support = 73.0: QG GLU- 16 - HN LYS+ 17 4.18 +/- 0.43 99.959% * 99.0401% (0.61 7.75 72.96) = 100.000% kept HG2 GLN 83 - HN LYS+ 17 17.93 +/- 0.88 0.018% * 0.4175% (0.99 0.02 0.02) = 0.000% HB VAL 40 - HN LYS+ 17 18.63 +/- 0.51 0.015% * 0.3373% (0.80 0.02 0.02) = 0.000% HB3 GLN 8 - HN LYS+ 17 20.82 +/- 0.71 0.008% * 0.2050% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.08, 7.06, 114.28 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 8.26, residual support = 73.0: HB2 GLU- 16 - HN LYS+ 17 3.30 +/- 0.13 99.762% * 98.8766% (0.87 8.26 72.96) = 100.000% kept HB2 LYS+ 11 - HN LYS+ 17 9.43 +/- 0.75 0.212% * 0.2005% (0.73 0.02 0.02) = 0.000% HG2 MET 54 - HN LYS+ 17 13.78 +/- 0.61 0.020% * 0.2737% (0.99 0.02 0.02) = 0.000% HG3 GLN 83 - HN LYS+ 17 17.64 +/- 0.71 0.004% * 0.0768% (0.28 0.02 0.02) = 0.000% HB3 PRO 37 - HN LYS+ 17 24.16 +/- 0.44 0.001% * 0.2211% (0.80 0.02 0.02) = 0.000% QB ARG+ 88 - HN LYS+ 17 25.19 +/- 0.99 0.001% * 0.2477% (0.90 0.02 0.02) = 0.000% HB2 MET 1 - HN LYS+ 17 32.49 +/- 3.28 0.000% * 0.1036% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 866 (1.87, 7.06, 114.28 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 9.26, residual support = 297.2: O HB2 LYS+ 17 - HN LYS+ 17 2.74 +/- 0.39 99.850% * 98.1711% (0.57 9.26 297.17) = 100.000% kept QB LYS+ 80 - HN LYS+ 17 11.40 +/- 0.38 0.027% * 0.3129% (0.84 0.02 0.02) = 0.000% QB PHE 70 - HN LYS+ 17 11.84 +/- 0.50 0.022% * 0.3672% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 11 - HN LYS+ 17 10.49 +/- 1.01 0.058% * 0.0934% (0.25 0.02 0.02) = 0.000% QB LYS+ 72 - HN LYS+ 17 11.46 +/- 0.51 0.025% * 0.1824% (0.49 0.02 0.02) = 0.000% QB MET 54 - HN LYS+ 17 12.94 +/- 0.87 0.015% * 0.1406% (0.38 0.02 0.02) = 0.000% HB3 GLU- 59 - HN LYS+ 17 18.85 +/- 0.93 0.001% * 0.3129% (0.84 0.02 0.02) = 0.000% HB VAL 7 - HN LYS+ 17 21.70 +/- 0.75 0.001% * 0.3360% (0.90 0.02 0.02) = 0.000% HB3 PRO 33 - HN LYS+ 17 20.91 +/- 0.43 0.001% * 0.0834% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 867 (1.69, 7.06, 114.28 ppm): 7 chemical-shift based assignments, quality = 0.422, support = 0.0149, residual support = 0.0149: HB2 GLU- 23 - HN LYS+ 17 8.25 +/- 0.44 81.787% * 11.1092% (0.57 0.02 0.02) = 74.598% kept QD LYS+ 60 - HN LYS+ 17 11.76 +/- 1.58 12.203% * 19.4486% (0.99 0.02 0.02) = 19.485% HD3 LYS+ 55 - HN LYS+ 17 16.12 +/- 0.76 1.573% * 18.1136% (0.92 0.02 0.02) = 2.339% HG2 PRO 25 - HN LYS+ 17 16.26 +/- 0.43 1.408% * 11.1092% (0.57 0.02 0.02) = 1.284% HG LEU 26 - HN LYS+ 17 18.16 +/- 0.57 0.729% * 18.9368% (0.97 0.02 0.02) = 1.133% HB3 LYS+ 55 - HN LYS+ 17 15.30 +/- 0.61 2.049% * 4.8928% (0.25 0.02 0.02) = 0.823% QB GLU- 30 - HN LYS+ 17 21.73 +/- 0.49 0.250% * 16.3898% (0.84 0.02 0.02) = 0.337% Distance limit 5.50 A violated in 20 structures by 2.75 A, eliminated. Peak unassigned. Peak 868 (1.48, 7.06, 114.28 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 9.26, residual support = 297.2: HG3 LYS+ 17 - HN LYS+ 17 3.92 +/- 0.29 98.285% * 99.3353% (1.00 9.26 297.17) = 99.999% kept HB3 GLU- 23 - HN LYS+ 17 7.91 +/- 0.48 1.649% * 0.0536% (0.25 0.02 0.02) = 0.001% HG3 PRO 25 - HN LYS+ 17 15.08 +/- 0.44 0.033% * 0.1047% (0.49 0.02 0.02) = 0.000% HB3 PHE 84 - HN LYS+ 17 16.16 +/- 0.97 0.023% * 0.1047% (0.49 0.02 0.02) = 0.000% HG12 ILE 95 - HN LYS+ 17 19.80 +/- 0.53 0.007% * 0.2151% (1.00 0.02 0.02) = 0.000% HG2 ARG+ 48 - HN LYS+ 17 23.33 +/- 0.88 0.002% * 0.1866% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 869 (1.35, 7.06, 114.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 9.26, residual support = 297.2: HG2 LYS+ 17 - HN LYS+ 17 3.37 +/- 0.71 99.764% * 99.3779% (0.97 9.26 297.17) = 100.000% kept QG LYS+ 60 - HN LYS+ 17 12.03 +/- 0.62 0.096% * 0.0619% (0.28 0.02 0.02) = 0.000% HG LEU 63 - HN LYS+ 17 11.60 +/- 0.42 0.110% * 0.0440% (0.20 0.02 0.02) = 0.000% QG LYS+ 55 - HN LYS+ 17 15.17 +/- 0.53 0.021% * 0.2054% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN LYS+ 17 18.20 +/- 0.43 0.007% * 0.0835% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 88 - HN LYS+ 17 28.55 +/- 2.00 0.000% * 0.1930% (0.87 0.02 0.02) = 0.000% QB ALA 2 - HN LYS+ 17 25.09 +/- 2.47 0.001% * 0.0343% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 870 (0.94, 7.06, 114.28 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 10.0, residual support = 60.6: QG2 ILE 14 - HN LYS+ 17 1.93 +/- 0.13 99.980% * 98.8311% (0.61 10.00 60.61) = 100.000% kept QD2 LEU 82 - HN LYS+ 17 8.43 +/- 0.50 0.017% * 0.2491% (0.76 0.02 0.02) = 0.000% QG2 VAL 52 - HN LYS+ 17 12.04 +/- 0.31 0.002% * 0.3083% (0.95 0.02 0.02) = 0.000% QD1 LEU 26 - HN LYS+ 17 13.73 +/- 0.39 0.001% * 0.0813% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN LYS+ 17 17.84 +/- 0.99 0.000% * 0.2108% (0.65 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN LYS+ 17 22.15 +/- 0.65 0.000% * 0.3194% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 871 (8.22, 8.00, 113.47 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 24.6: T HN SER 19 - HN SER 18 2.71 +/- 0.09 99.996% * 99.3390% (0.80 5.57 24.59) = 100.000% kept HN ILE 96 - HN SER 18 14.94 +/- 0.53 0.004% * 0.4443% (1.00 0.02 0.02) = 0.000% HN GLU- 6 - HN SER 18 26.55 +/- 0.78 0.000% * 0.2167% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 872 (8.94, 8.00, 113.47 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 6.94, residual support = 18.3: T HN GLU- 16 - HN SER 18 3.87 +/- 0.12 99.888% * 98.3949% (0.31 6.94 18.31) = 99.999% kept HN VAL 65 - HN SER 18 12.30 +/- 0.46 0.100% * 0.7358% (0.80 0.02 0.02) = 0.001% T HN ASP- 41 - HN SER 18 17.64 +/- 0.39 0.012% * 0.8693% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 873 (7.27, 8.00, 113.47 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 6.26, residual support = 31.2: HN ILE 14 - HN SER 18 3.11 +/- 0.32 99.998% * 99.2305% (0.65 6.26 31.21) = 100.000% kept QD PHE 36 - HN SER 18 21.46 +/- 0.30 0.001% * 0.4525% (0.92 0.02 0.02) = 0.000% HN SER 49 - HN SER 18 20.82 +/- 0.51 0.001% * 0.3171% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 874 (7.08, 8.00, 113.47 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 10.0, residual support = 115.1: T HN LYS+ 17 - HN SER 18 1.96 +/- 0.08 99.999% * 99.8372% (0.34 10.00 115.08) = 100.000% kept T HD22 ASN 69 - HN SER 18 14.77 +/- 0.49 0.001% * 0.1628% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 875 (5.97, 8.00, 113.47 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.55, residual support = 45.8: O HA SER 18 - HN SER 18 2.75 +/- 0.03 100.000% *100.0000% (0.95 6.55 45.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.80, 8.00, 113.47 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 0.0194, residual support = 0.0194: HA TYR 81 - HN SER 18 9.75 +/- 0.38 96.572% * 53.1071% (0.95 0.02 0.02) = 96.961% kept HA TRP 50 - HN SER 18 17.05 +/- 0.42 3.428% * 46.8929% (0.84 0.02 0.02) = 3.039% Distance limit 5.50 A violated in 20 structures by 4.25 A, eliminated. Peak unassigned. Peak 877 (4.54, 8.00, 113.47 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 8.97, residual support = 115.1: O HA LYS+ 17 - HN SER 18 3.60 +/- 0.02 91.862% * 99.8859% (0.49 8.97 115.08) = 99.990% kept HA LEU 22 - HN SER 18 5.45 +/- 0.30 8.138% * 0.1141% (0.25 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 878 (4.16, 8.00, 113.47 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.2, residual support = 24.6: HA SER 19 - HN SER 18 5.04 +/- 0.09 99.852% * 99.3793% (0.95 3.20 24.59) = 99.999% kept HA PRO 25 - HN SER 18 14.96 +/- 0.33 0.148% * 0.6207% (0.95 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 879 (3.50, 8.00, 113.47 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 14.3: QB SER 15 - HN SER 18 4.99 +/- 0.19 92.394% * 98.6305% (0.87 5.17 14.34) = 99.966% kept HA LEU 76 - HN SER 18 8.21 +/- 0.66 5.071% * 0.4057% (0.92 0.02 0.02) = 0.023% HA GLU- 23 - HN SER 18 9.24 +/- 0.37 2.483% * 0.4308% (0.98 0.02 0.02) = 0.012% QB SER 49 - HN SER 18 17.76 +/- 0.47 0.047% * 0.2843% (0.65 0.02 0.02) = 0.000% HD3 PRO 37 - HN SER 18 24.95 +/- 0.35 0.006% * 0.2488% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.18, 8.00, 113.47 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.96, residual support = 45.8: O HB3 SER 18 - HN SER 18 2.43 +/- 0.53 99.989% * 99.4742% (0.95 5.96 45.76) = 100.000% kept HB2 ASN 69 - HN SER 18 12.98 +/- 0.50 0.010% * 0.2696% (0.76 0.02 0.02) = 0.000% HD3 ARG+ 90 - HN SER 18 21.28 +/- 1.12 0.001% * 0.2562% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.97, 8.00, 113.47 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 7.6, residual support = 114.9: QE LYS+ 17 - HN SER 18 4.14 +/- 0.42 86.978% * 93.8282% (0.15 7.61 115.08) = 99.881% kept QE LYS+ 72 - HN SER 18 6.85 +/- 0.53 5.725% * 1.1602% (0.73 0.02 0.02) = 0.081% QE LYS+ 20 - HN SER 18 7.19 +/- 1.37 6.659% * 0.3557% (0.22 0.02 2.35) = 0.029% QE LYS+ 11 - HN SER 18 9.99 +/- 0.68 0.505% * 1.2794% (0.80 0.02 0.02) = 0.008% HE3 LYS+ 60 - HN SER 18 15.18 +/- 1.07 0.043% * 0.4932% (0.31 0.02 0.02) = 0.000% QE LYS+ 55 - HN SER 18 15.49 +/- 0.75 0.035% * 0.4932% (0.31 0.02 0.02) = 0.000% HB2 TYR 97 - HN SER 18 15.18 +/- 0.67 0.042% * 0.2465% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 48 - HN SER 18 19.10 +/- 0.59 0.010% * 0.8406% (0.53 0.02 0.02) = 0.000% HD3 ARG+ 88 - HN SER 18 26.51 +/- 1.37 0.002% * 0.9046% (0.57 0.02 0.02) = 0.000% HB2 ASP- 89 - HN SER 18 24.82 +/- 0.58 0.002% * 0.3984% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.26, 8.00, 113.47 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 0.0199, residual support = 18.2: QG GLU- 16 - HN SER 18 5.69 +/- 0.39 99.620% * 21.0223% (0.61 0.02 18.31) = 99.476% kept HG2 GLN 83 - HN SER 18 16.54 +/- 0.87 0.183% * 34.3533% (0.99 0.02 0.02) = 0.299% HB VAL 40 - HN SER 18 17.42 +/- 0.44 0.131% * 27.7536% (0.80 0.02 0.02) = 0.172% HB3 GLN 8 - HN SER 18 19.56 +/- 0.62 0.066% * 16.8708% (0.49 0.02 0.02) = 0.053% Distance limit 5.50 A violated in 16 structures by 0.29 A, eliminated. Peak unassigned. Peak 883 (2.08, 8.00, 113.47 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.43, residual support = 18.3: HB2 GLU- 16 - HN SER 18 5.20 +/- 0.16 93.392% * 97.9279% (0.87 4.43 18.31) = 99.973% kept HB2 LYS+ 11 - HN SER 18 8.46 +/- 0.75 6.075% * 0.3699% (0.73 0.02 0.02) = 0.025% HG2 MET 54 - HN SER 18 12.99 +/- 0.50 0.403% * 0.5048% (0.99 0.02 0.02) = 0.002% HG3 GLN 83 - HN SER 18 16.26 +/- 0.70 0.106% * 0.1416% (0.28 0.02 0.02) = 0.000% QB ARG+ 88 - HN SER 18 23.99 +/- 1.02 0.010% * 0.4568% (0.90 0.02 0.02) = 0.000% HB3 PRO 37 - HN SER 18 23.41 +/- 0.40 0.011% * 0.4078% (0.80 0.02 0.02) = 0.000% HB2 MET 1 - HN SER 18 31.89 +/- 3.15 0.002% * 0.1912% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 884 (1.89, 8.00, 113.47 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 7.94, residual support = 115.1: HB2 LYS+ 17 - HN SER 18 3.61 +/- 0.35 97.583% * 99.0117% (0.99 7.94 115.08) = 99.997% kept HB VAL 71 - HN SER 18 7.14 +/- 0.52 1.971% * 0.0944% (0.38 0.02 0.02) = 0.002% QB LYS+ 80 - HN SER 18 10.33 +/- 0.46 0.204% * 0.2380% (0.95 0.02 0.02) = 0.001% QB PHE 70 - HN SER 18 10.18 +/- 0.52 0.234% * 0.1923% (0.76 0.02 0.02) = 0.000% HB3 GLU- 59 - HN SER 18 19.49 +/- 0.91 0.005% * 0.2380% (0.95 0.02 0.02) = 0.000% HB VAL 7 - HN SER 18 20.55 +/- 0.73 0.003% * 0.2256% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.70, 8.00, 113.47 ppm): 8 chemical-shift based assignments, quality = 0.873, support = 0.0176, residual support = 0.0176: HB2 GLU- 23 - HN SER 18 8.52 +/- 0.41 82.619% * 19.6505% (0.99 0.02 0.02) = 88.100% kept QD LYS+ 60 - HN SER 18 12.27 +/- 1.55 11.849% * 14.3966% (0.73 0.02 0.02) = 9.257% HD3 LYS+ 55 - HN SER 18 15.59 +/- 0.72 2.334% * 8.1507% (0.41 0.02 0.02) = 1.032% HG LEU 26 - HN SER 18 18.26 +/- 0.54 0.860% * 15.8754% (0.80 0.02 0.02) = 0.740% QB GLU- 30 - HN SER 18 21.17 +/- 0.36 0.359% * 18.7546% (0.95 0.02 0.02) = 0.365% HB3 PRO 25 - HN SER 18 16.66 +/- 0.31 1.491% * 3.0590% (0.15 0.02 0.02) = 0.247% HB2 ARG+ 48 - HN SER 18 21.77 +/- 0.62 0.315% * 8.8886% (0.45 0.02 0.02) = 0.152% HG12 ILE 38 - HN SER 18 23.91 +/- 0.75 0.174% * 11.2246% (0.57 0.02 0.02) = 0.106% Distance limit 5.50 A violated in 20 structures by 3.02 A, eliminated. Peak unassigned. Peak 886 (1.48, 8.00, 113.47 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 8.97, residual support = 115.1: HG3 LYS+ 17 - HN SER 18 3.22 +/- 0.60 99.182% * 99.3140% (1.00 8.97 115.08) = 100.000% kept HB3 GLU- 23 - HN SER 18 8.00 +/- 0.41 0.770% * 0.0554% (0.25 0.02 0.02) = 0.000% HG3 PRO 25 - HN SER 18 14.68 +/- 0.29 0.020% * 0.1081% (0.49 0.02 0.02) = 0.000% HB3 PHE 84 - HN SER 18 14.83 +/- 0.90 0.020% * 0.1081% (0.49 0.02 0.02) = 0.000% HG12 ILE 95 - HN SER 18 18.14 +/- 0.55 0.006% * 0.2220% (1.00 0.02 0.02) = 0.000% HG2 ARG+ 48 - HN SER 18 21.49 +/- 0.88 0.002% * 0.1926% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.34, 8.00, 113.47 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 7.94, residual support = 115.1: HG2 LYS+ 17 - HN SER 18 2.92 +/- 0.95 94.895% * 97.9327% (0.49 7.94 115.08) = 99.986% kept HG12 ILE 14 - HN SER 18 5.85 +/- 0.31 4.891% * 0.2466% (0.49 0.02 31.21) = 0.013% HG LEU 63 - HN SER 18 10.46 +/- 0.33 0.136% * 0.3481% (0.69 0.02 0.02) = 0.001% QG LYS+ 60 - HN SER 18 12.63 +/- 0.65 0.056% * 0.4058% (0.80 0.02 0.02) = 0.000% QG LYS+ 55 - HN SER 18 14.94 +/- 0.44 0.017% * 0.4395% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HN SER 18 17.92 +/- 0.46 0.005% * 0.4544% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 88 - HN SER 18 27.29 +/- 2.11 0.000% * 0.1728% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 888 (0.94, 8.00, 113.47 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 5.3, residual support = 31.2: QG2 ILE 14 - HN SER 18 3.35 +/- 0.16 98.455% * 97.8174% (0.61 5.30 31.21) = 99.992% kept QD2 LEU 82 - HN SER 18 6.99 +/- 0.55 1.420% * 0.4651% (0.76 0.02 0.02) = 0.007% QG2 VAL 52 - HN SER 18 10.70 +/- 0.27 0.097% * 0.5756% (0.95 0.02 0.02) = 0.001% QD1 LEU 26 - HN SER 18 13.84 +/- 0.35 0.020% * 0.1517% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN SER 18 17.58 +/- 0.93 0.005% * 0.3937% (0.65 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN SER 18 20.28 +/- 0.70 0.002% * 0.5965% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 889 (8.01, 8.21, 116.42 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 5.57, residual support = 24.6: T HN SER 18 - HN SER 19 2.71 +/- 0.09 99.990% * 97.3397% (0.49 5.57 24.59) = 100.000% kept HD21 ASN 69 - HN SER 19 13.36 +/- 0.52 0.007% * 0.4064% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HN SER 19 17.93 +/- 0.58 0.001% * 0.6927% (0.97 0.02 0.02) = 0.000% HN LEU 26 - HN SER 19 18.83 +/- 0.26 0.001% * 0.6927% (0.97 0.02 0.02) = 0.000% HN PHE 28 - HN SER 19 20.05 +/- 0.20 0.001% * 0.3494% (0.49 0.02 0.02) = 0.000% HN ALA 34 - HN SER 19 21.27 +/- 0.33 0.000% * 0.1996% (0.28 0.02 0.02) = 0.000% HN ASP- 87 - HN SER 19 24.64 +/- 0.71 0.000% * 0.1598% (0.22 0.02 0.02) = 0.000% HN THR 4 - HN SER 19 31.46 +/- 1.64 0.000% * 0.1598% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 890 (7.25, 8.21, 116.42 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 0.02, residual support = 0.02: HN ILE 14 - HN SER 19 5.73 +/- 0.34 99.949% * 50.0000% (0.65 0.02 0.02) = 99.949% kept HN SER 49 - HN SER 19 20.58 +/- 0.50 0.051% * 50.0000% (0.65 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 13 structures by 0.29 A, eliminated. Peak unassigned. Peak 891 (7.06, 8.21, 116.42 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 5.5, residual support = 13.1: HN LYS+ 17 - HN SER 19 3.25 +/- 0.11 100.000% *100.0000% (0.87 5.50 13.09) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 892 (5.96, 8.21, 116.42 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 4.5, residual support = 24.6: O HA SER 18 - HN SER 19 3.43 +/- 0.05 100.000% *100.0000% (0.45 4.50 24.59) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 893 (4.75, 8.21, 116.42 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 11.5: HA LYS+ 20 - HN SER 19 5.14 +/- 0.06 97.769% * 89.1529% (0.18 2.49 11.47) = 99.965% kept HA THR 64 - HN SER 19 9.94 +/- 0.38 1.944% * 1.2634% (0.31 0.02 0.02) = 0.028% HA LYS+ 55 - HN SER 19 15.99 +/- 0.29 0.109% * 3.9503% (0.97 0.02 0.02) = 0.005% HA ARG+ 53 - HN SER 19 15.25 +/- 0.20 0.145% * 0.7169% (0.18 0.02 0.02) = 0.001% HA ILE 85 - HN SER 19 21.03 +/- 0.61 0.021% * 3.7785% (0.92 0.02 0.02) = 0.001% HA ALA 34 - HN SER 19 23.25 +/- 0.43 0.012% * 1.1381% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 894 (4.54, 8.21, 116.42 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 3.85, residual support = 13.1: HA LYS+ 17 - HN SER 19 3.49 +/- 0.19 97.959% * 99.7343% (0.49 3.85 13.09) = 99.994% kept HA LEU 22 - HN SER 19 6.69 +/- 0.18 2.041% * 0.2657% (0.25 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 895 (4.15, 8.21, 116.42 ppm): 7 chemical-shift based assignments, quality = 0.305, support = 1.74, residual support = 5.29: O QB SER 19 - HN SER 19 2.29 +/- 0.23 71.419% * 33.8285% (0.53 3.00 9.12) = 57.983% kept O HA SER 19 - HN SER 19 2.71 +/- 0.02 26.855% * 65.1847% (0.84 3.64 9.12) = 42.012% HA GLU- 16 - HN SER 19 4.29 +/- 0.15 1.725% * 0.1322% (0.31 0.02 4.42) = 0.005% HA PRO 25 - HN SER 19 16.69 +/- 0.22 0.000% * 0.3578% (0.84 0.02 0.02) = 0.000% HA ILE 95 - HN SER 19 17.04 +/- 0.45 0.000% * 0.1761% (0.41 0.02 0.02) = 0.000% HA LEU 26 - HN SER 19 19.43 +/- 0.25 0.000% * 0.2254% (0.53 0.02 0.02) = 0.000% HB THR 39 - HN SER 19 23.55 +/- 0.59 0.000% * 0.0954% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.99, 8.21, 116.42 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.5, residual support = 4.45: HA SER 15 - HN SER 19 3.75 +/- 0.29 99.350% * 95.2494% (0.90 1.50 4.45) = 99.992% kept HA LYS+ 72 - HN SER 19 9.15 +/- 0.72 0.536% * 1.3396% (0.95 0.02 0.02) = 0.008% HA2 GLY 66 - HN SER 19 11.84 +/- 0.36 0.106% * 0.2480% (0.18 0.02 0.02) = 0.000% HB2 SER 46 - HN SER 19 20.35 +/- 1.03 0.004% * 0.9161% (0.65 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 19 21.07 +/- 0.61 0.003% * 0.8589% (0.61 0.02 0.02) = 0.000% HA1 GLY 5 - HN SER 19 30.42 +/- 0.98 0.000% * 1.3880% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 897 (3.50, 8.21, 116.42 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 2.96, residual support = 4.45: QB SER 15 - HN SER 19 5.04 +/- 0.21 96.458% * 97.6278% (0.87 2.96 4.45) = 99.973% kept HA LEU 76 - HN SER 19 9.54 +/- 0.56 2.186% * 0.7027% (0.92 0.02 0.02) = 0.016% HA GLU- 23 - HN SER 19 10.40 +/- 0.24 1.299% * 0.7461% (0.98 0.02 0.02) = 0.010% QB SER 49 - HN SER 19 17.78 +/- 0.44 0.051% * 0.4924% (0.65 0.02 0.02) = 0.000% HD3 PRO 37 - HN SER 19 25.30 +/- 0.31 0.006% * 0.4310% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 898 (3.14, 8.21, 116.42 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 0.0193, residual support = 0.0193: HB2 PHE 13 - HN SER 19 8.65 +/- 1.18 96.218% * 22.7076% (0.90 0.02 0.02) = 96.341% kept QB HIS 99 - HN SER 19 17.60 +/- 1.09 1.888% * 24.8185% (0.98 0.02 0.02) = 2.066% HD2 ARG+ 48 - HN SER 19 19.00 +/- 0.78 1.030% * 23.9515% (0.95 0.02 0.02) = 1.088% HB3 TYR 86 - HN SER 19 22.70 +/- 1.14 0.392% * 25.0958% (0.99 0.02 0.02) = 0.434% HD3 ARG+ 90 - HN SER 19 22.07 +/- 1.07 0.471% * 3.4267% (0.14 0.02 0.02) = 0.071% Distance limit 5.50 A violated in 20 structures by 3.15 A, eliminated. Peak unassigned. Peak 899 (2.02, 8.21, 116.42 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG PRO 12 - HN SER 19 10.93 +/- 0.50 50.149% * 15.0329% (0.76 0.02 0.02) = 49.286% HB VAL 52 - HN SER 19 12.31 +/- 0.59 25.436% * 19.2812% (0.98 0.02 0.02) = 32.063% HG3 MET 54 - HN SER 19 13.41 +/- 0.77 15.211% * 9.5747% (0.49 0.02 0.02) = 9.522% HB2 ARG+ 53 - HN SER 19 15.33 +/- 0.42 6.652% * 14.2838% (0.73 0.02 0.02) = 6.212% HG2 PRO 33 - HN SER 19 18.49 +/- 0.32 2.128% * 17.6413% (0.90 0.02 0.02) = 2.455% HB ILE 38 - HN SER 19 25.04 +/- 0.53 0.348% * 19.2812% (0.98 0.02 0.02) = 0.438% HB3 MET 1 - HN SER 19 33.21 +/- 3.04 0.076% * 4.9049% (0.25 0.02 0.02) = 0.024% Peak unassigned. Peak 900 (1.75, 8.21, 116.42 ppm): 11 chemical-shift based assignments, quality = 0.306, support = 3.51, residual support = 11.4: HB3 LYS+ 20 - HN SER 19 5.53 +/- 0.30 59.481% * 91.1706% (0.31 3.54 11.47) = 99.083% kept HB ILE 14 - HN SER 19 5.99 +/- 0.33 38.391% * 1.2761% (0.76 0.02 0.02) = 0.895% HB2 LYS+ 55 - HN SER 19 13.77 +/- 0.49 0.262% * 1.6114% (0.97 0.02 0.02) = 0.008% HG LEU 82 - HN SER 19 10.37 +/- 0.47 1.401% * 0.2576% (0.15 0.02 0.02) = 0.007% HB VAL 61 - HN SER 19 15.15 +/- 0.41 0.145% * 1.5795% (0.95 0.02 0.02) = 0.004% HB ILE 95 - HN SER 19 17.74 +/- 0.57 0.055% * 1.2761% (0.76 0.02 0.02) = 0.001% HB3 PRO 25 - HN SER 19 18.56 +/- 0.20 0.042% * 1.1470% (0.69 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN SER 19 16.63 +/- 0.54 0.082% * 0.4642% (0.28 0.02 0.02) = 0.001% HD2 LYS+ 55 - HN SER 19 15.86 +/- 0.83 0.115% * 0.3304% (0.20 0.02 0.02) = 0.001% HB2 ARG+ 48 - HN SER 19 21.48 +/- 0.67 0.017% * 0.5154% (0.31 0.02 0.02) = 0.000% HG12 ILE 38 - HN SER 19 24.34 +/- 0.73 0.008% * 0.3717% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.11 A, kept. Peak 901 (1.45, 8.21, 116.42 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 3.83, residual support = 13.0: HG3 LYS+ 17 - HN SER 19 4.60 +/- 0.28 90.354% * 87.4813% (0.15 3.85 13.09) = 99.691% kept HG3 LYS+ 72 - HN SER 19 7.64 +/- 0.66 6.273% * 2.8905% (0.98 0.02 0.02) = 0.229% HB3 GLU- 23 - HN SER 19 9.75 +/- 0.33 1.042% * 2.8905% (0.98 0.02 0.02) = 0.038% HB2 LEU 63 - HN SER 19 8.71 +/- 0.26 2.050% * 1.4354% (0.49 0.02 0.02) = 0.037% HB3 ASN 74 - HN SER 19 12.98 +/- 0.81 0.209% * 1.2123% (0.41 0.02 0.02) = 0.003% HB3 PHE 84 - HN SER 19 16.52 +/- 0.87 0.046% * 2.3613% (0.80 0.02 0.02) = 0.001% HG2 ARG+ 48 - HN SER 19 21.08 +/- 0.94 0.011% * 1.2123% (0.41 0.02 0.02) = 0.000% HG12 ILE 95 - HN SER 19 19.73 +/- 0.51 0.015% * 0.5164% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.74, 8.21, 116.42 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 2.07: QG2 VAL 71 - HN SER 19 4.83 +/- 0.53 98.917% * 93.6856% (0.73 0.75 2.07) = 99.980% kept QG1 VAL 61 - HN SER 19 11.36 +/- 0.22 0.687% * 1.9478% (0.57 0.02 0.02) = 0.014% QG1 ILE 96 - HN SER 19 12.71 +/- 0.78 0.335% * 0.9566% (0.28 0.02 0.02) = 0.003% QD1 LEU 43 - HN SER 19 17.08 +/- 0.72 0.061% * 3.4100% (0.99 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 903 (8.20, 8.35, 116.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 19.4: T HN SER 21 - HN LYS+ 20 1.80 +/- 0.09 93.066% * 98.6112% (0.76 4.31 19.40) = 99.978% kept HN SER 19 - HN LYS+ 20 2.80 +/- 0.05 6.934% * 0.2913% (0.49 0.02 11.47) = 0.022% HN ILE 38 - HN LYS+ 20 20.85 +/- 0.27 0.000% * 0.4999% (0.84 0.02 0.02) = 0.000% HN ILE 96 - HN LYS+ 20 16.94 +/- 0.41 0.000% * 0.1184% (0.20 0.02 0.02) = 0.000% HN GLU- 6 - HN LYS+ 20 27.41 +/- 0.79 0.000% * 0.4792% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 905 (8.35, 8.35, 116.81 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.98) kept Peak 906 (5.97, 8.35, 116.81 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.35, residual support = 2.35: HA SER 18 - HN LYS+ 20 3.72 +/- 0.31 100.000% *100.0000% (0.95 2.35 2.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 907 (6.37, 8.35, 116.81 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 1.74, residual support = 4.93: HD1 TRP 67 - HN LYS+ 20 3.85 +/- 0.25 99.995% * 98.9667% (0.80 1.74 4.93) = 100.000% kept QD TYR 31 - HN LYS+ 20 20.03 +/- 0.55 0.005% * 1.0333% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 908 (4.83, 8.35, 116.81 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: HA TRP 50 - HN LYS+ 20 14.80 +/- 0.36 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.30 A, eliminated. Peak unassigned. Peak 909 (4.55, 8.35, 116.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 1.55, residual support = 3.08: HA LYS+ 17 - HN LYS+ 20 4.02 +/- 0.27 100.000% *100.0000% (0.97 1.55 3.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 910 (4.16, 8.35, 116.81 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.76, residual support = 11.5: O HA SER 19 - HN LYS+ 20 3.57 +/- 0.06 99.988% * 99.2797% (0.95 2.76 11.47) = 100.000% kept HA PRO 25 - HN LYS+ 20 16.19 +/- 0.10 0.012% * 0.7203% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 911 (3.88, 8.35, 116.81 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 2.47, residual support = 19.4: HB2 SER 21 - HN LYS+ 20 4.97 +/- 0.34 80.408% * 98.1630% (0.98 2.47 19.40) = 99.801% kept HA VAL 65 - HN LYS+ 20 6.46 +/- 0.52 19.035% * 0.8024% (0.99 0.02 0.02) = 0.193% QD PRO 12 - HN LYS+ 20 11.69 +/- 0.56 0.526% * 0.8096% (1.00 0.02 0.02) = 0.005% HA MET 101 - HN LYS+ 20 18.79 +/- 0.77 0.030% * 0.2251% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 912 (1.47, 8.35, 116.81 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 1.54, residual support = 3.08: HG3 LYS+ 17 - HN LYS+ 20 4.75 +/- 0.11 92.119% * 92.4355% (0.61 1.54 3.08) = 99.896% kept HG3 LYS+ 72 - HN LYS+ 20 7.46 +/- 0.46 6.515% * 1.0404% (0.53 0.02 0.02) = 0.080% HB3 GLU- 23 - HN LYS+ 20 9.74 +/- 0.22 1.259% * 1.5112% (0.76 0.02 0.02) = 0.022% HB3 PHE 84 - HN LYS+ 20 15.88 +/- 0.87 0.070% * 1.9083% (0.97 0.02 0.02) = 0.002% HG2 ARG+ 48 - HN LYS+ 20 19.71 +/- 0.59 0.018% * 1.8254% (0.92 0.02 0.02) = 0.000% HG12 ILE 95 - HN LYS+ 20 19.67 +/- 0.42 0.018% * 1.2792% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.75, 8.35, 116.81 ppm): 11 chemical-shift based assignments, quality = 0.309, support = 4.5, residual support = 53.0: O HB3 LYS+ 20 - HN LYS+ 20 3.45 +/- 0.25 98.844% * 92.9204% (0.31 4.50 53.03) = 99.988% kept HB ILE 14 - HN LYS+ 20 7.70 +/- 0.27 0.879% * 1.0232% (0.76 0.02 0.02) = 0.010% HB2 LYS+ 55 - HN LYS+ 20 11.45 +/- 0.50 0.085% * 1.2921% (0.97 0.02 0.02) = 0.001% HB VAL 61 - HN LYS+ 20 13.91 +/- 0.41 0.025% * 1.2665% (0.95 0.02 0.02) = 0.000% HG LEU 82 - HN LYS+ 20 11.20 +/- 0.37 0.092% * 0.2066% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 55 - HN LYS+ 20 13.30 +/- 0.87 0.036% * 0.2650% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 20 14.00 +/- 0.59 0.024% * 0.3722% (0.28 0.02 0.02) = 0.000% HB ILE 95 - HN LYS+ 20 17.88 +/- 0.47 0.006% * 1.0232% (0.76 0.02 0.02) = 0.000% HB3 PRO 25 - HN LYS+ 20 18.13 +/- 0.10 0.005% * 0.9196% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN LYS+ 20 20.39 +/- 0.53 0.003% * 0.4132% (0.31 0.02 0.02) = 0.000% HG12 ILE 38 - HN LYS+ 20 22.22 +/- 0.75 0.002% * 0.2981% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 914 (1.95, 8.35, 116.81 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 0.0131, residual support = 0.0131: HB VAL 65 - HN LYS+ 20 8.88 +/- 1.15 66.220% * 21.4098% (0.69 0.02 0.02) = 65.720% kept HB3 GLU- 77 - HN LYS+ 20 10.90 +/- 0.77 23.937% * 24.9577% (0.80 0.02 0.02) = 27.693% HB3 ARG+ 53 - HN LYS+ 20 12.80 +/- 0.76 7.814% * 12.8137% (0.41 0.02 0.02) = 4.641% HB3 GLN 83 - HN LYS+ 20 17.51 +/- 0.54 1.241% * 30.5512% (0.98 0.02 0.02) = 1.758% QG PRO 37 - HN LYS+ 20 20.88 +/- 0.38 0.409% * 5.4585% (0.18 0.02 0.02) = 0.104% HB3 TYR 31 - HN LYS+ 20 21.47 +/- 0.88 0.378% * 4.8091% (0.15 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 20 structures by 3.38 A, eliminated. Peak unassigned. Peak 915 (11.60, 7.26, 130.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 916 (10.45, 8.18, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 4.35, residual support = 16.6: T HE1 TRP 67 - HN SER 21 3.16 +/- 0.41 100.000% *100.0000% (0.99 4.35 16.63) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 917 (8.35, 8.18, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 19.4: T HN LYS+ 20 - HN SER 21 1.80 +/- 0.09 99.996% * 99.2463% (0.99 4.31 19.40) = 100.000% kept HN ILE 24 - HN SER 21 9.98 +/- 0.12 0.004% * 0.4165% (0.90 0.02 0.02) = 0.000% HN GLY 5 - HN SER 21 27.34 +/- 1.37 0.000% * 0.3372% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 918 (6.38, 8.18, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 4.52, residual support = 16.6: HD1 TRP 67 - HN SER 21 2.46 +/- 0.40 99.999% * 99.6405% (0.34 4.52 16.63) = 100.000% kept QD TYR 31 - HN SER 21 18.44 +/- 0.54 0.001% * 0.3595% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 919 (5.96, 8.18, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.41, residual support = 1.41: HA SER 18 - HN SER 21 3.26 +/- 0.46 100.000% *100.0000% (0.57 1.41 1.41) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.93, 8.18, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.62, residual support = 18.4: O HA SER 21 - HN SER 21 2.81 +/- 0.01 99.995% * 98.0182% (0.28 3.62 18.44) = 100.000% kept HA PHE 84 - HN SER 21 14.81 +/- 0.59 0.005% * 1.1812% (0.61 0.02 0.02) = 0.000% HA ASP- 89 - HN SER 21 23.22 +/- 0.42 0.000% * 0.8006% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 921 (4.81, 8.18, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 0.0109, residual support = 0.0109: HA TYR 81 - HN SER 21 12.80 +/- 0.26 63.553% * 40.7736% (0.69 0.02 0.02) = 54.555% kept HA TRP 50 - HN SER 21 14.06 +/- 0.42 36.447% * 59.2264% (1.00 0.02 0.02) = 45.445% Distance limit 5.50 A violated in 20 structures by 7.30 A, eliminated. Peak unassigned. Peak 922 (4.53, 8.18, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.563, support = 2.58, residual support = 14.8: HA LEU 22 - HN SER 21 4.57 +/- 0.06 31.010% * 99.3961% (0.57 2.60 14.85) = 99.381% kept HA LYS+ 17 - HN SER 21 4.15 +/- 0.52 57.929% * 0.2672% (0.20 0.02 0.02) = 0.499% HB2 SER 18 - HN SER 21 5.65 +/- 0.39 11.061% * 0.3367% (0.25 0.02 1.41) = 0.120% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 923 (4.16, 8.18, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.653, support = 1.26, residual support = 1.43: HA SER 19 - HN SER 21 5.09 +/- 0.14 30.884% * 80.8745% (0.98 1.89 2.15) = 66.612% kept QB SER 19 - HN SER 21 4.42 +/- 0.40 69.038% * 18.1334% (0.15 2.69 2.15) = 33.387% HA PRO 25 - HN SER 21 14.66 +/- 0.10 0.054% * 0.8572% (0.98 0.02 0.02) = 0.001% HA LEU 26 - HN SER 21 16.80 +/- 0.18 0.024% * 0.1349% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 924 (3.85, 8.18, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 0.987, residual support = 0.987: HA GLU- 68 - HN SER 21 4.85 +/- 0.20 99.949% * 96.1104% (0.80 0.99 0.99) = 99.999% kept HA MET 101 - HN SER 21 19.00 +/- 0.74 0.029% * 2.0312% (0.84 0.02 0.02) = 0.001% HA2 GLY 27 - HN SER 21 19.81 +/- 0.18 0.022% * 1.8584% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 925 (3.14, 8.18, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 0.0181, residual support = 0.0181: HB2 PHE 13 - HN SER 21 9.99 +/- 1.68 90.595% * 25.3546% (0.98 0.02 0.02) = 90.728% kept HD2 ARG+ 48 - HN SER 21 17.37 +/- 0.40 4.328% * 25.8094% (1.00 0.02 0.02) = 4.412% QB HIS 99 - HN SER 21 18.91 +/- 0.96 2.921% * 23.1981% (0.90 0.02 0.02) = 2.677% HB3 TYR 86 - HN SER 21 19.98 +/- 1.14 2.155% * 25.6379% (0.99 0.02 0.02) = 2.182% Distance limit 5.50 A violated in 20 structures by 4.49 A, eliminated. Peak unassigned. Peak 926 (1.97, 8.18, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 4.06, residual support = 19.4: HB2 LYS+ 20 - HN SER 21 4.54 +/- 0.45 96.376% * 97.3942% (0.38 4.06 19.40) = 99.955% kept HB VAL 65 - HN SER 21 8.62 +/- 0.98 3.143% * 1.2745% (1.00 0.02 0.02) = 0.043% HB3 GLU- 77 - HN SER 21 11.51 +/- 0.68 0.431% * 0.3551% (0.28 0.02 0.02) = 0.002% HB3 GLN 83 - HN SER 21 16.31 +/- 0.47 0.050% * 0.9762% (0.76 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 927 (1.75, 8.18, 114.64 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 4.45, residual support = 19.4: HB3 LYS+ 20 - HN SER 21 4.51 +/- 0.29 92.606% * 93.4708% (0.34 4.45 19.40) = 99.929% kept HB ILE 14 - HN SER 21 7.42 +/- 0.36 5.195% * 0.8943% (0.73 0.02 0.02) = 0.054% HB2 LYS+ 55 - HN SER 21 10.30 +/- 0.42 0.719% * 1.2072% (0.98 0.02 0.02) = 0.010% HB VAL 61 - HN SER 21 12.36 +/- 0.44 0.232% * 1.1886% (0.97 0.02 0.02) = 0.003% HG LEU 82 - HN SER 21 10.32 +/- 0.30 0.691% * 0.2157% (0.18 0.02 0.02) = 0.002% HD2 LYS+ 55 - HN SER 21 12.25 +/- 0.78 0.269% * 0.2742% (0.22 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN SER 21 12.87 +/- 0.54 0.187% * 0.3801% (0.31 0.02 0.02) = 0.001% HB ILE 95 - HN SER 21 16.75 +/- 0.45 0.038% * 0.9862% (0.80 0.02 0.02) = 0.000% HB3 PRO 25 - HN SER 21 16.56 +/- 0.09 0.039% * 0.7967% (0.65 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN SER 21 19.93 +/- 0.48 0.013% * 0.3424% (0.28 0.02 0.02) = 0.000% HG12 ILE 38 - HN SER 21 20.59 +/- 0.73 0.011% * 0.2437% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.45, 8.18, 114.64 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 1.87, residual support = 2.83: HB2 LEU 63 - HN SER 21 5.01 +/- 0.31 90.187% * 93.8022% (0.57 1.87 2.84) = 99.804% kept HG3 LYS+ 72 - HN SER 21 8.13 +/- 0.30 5.221% * 1.7680% (1.00 0.02 0.02) = 0.109% HB3 GLU- 23 - HN SER 21 8.51 +/- 0.21 4.075% * 1.6762% (0.95 0.02 0.02) = 0.081% HB3 ASN 74 - HN SER 21 13.11 +/- 0.62 0.305% * 0.8625% (0.49 0.02 0.02) = 0.003% HB3 PHE 84 - HN SER 21 14.28 +/- 0.86 0.182% * 1.2867% (0.73 0.02 0.02) = 0.003% HG2 ARG+ 48 - HN SER 21 19.17 +/- 0.45 0.030% * 0.6044% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 929 (0.96, 8.18, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.365, support = 0.01, residual support = 0.01: QG2 ILE 14 - HN SER 21 6.74 +/- 0.32 42.517% * 13.7529% (0.73 0.02 0.02) = 50.213% kept QG2 THR 64 - HN SER 21 7.58 +/- 0.27 21.134% * 13.0097% (0.69 0.02 3.00) = 23.610% QD2 LEU 82 - HN SER 21 8.18 +/- 0.33 13.524% * 10.7227% (0.57 0.02 0.02) = 12.453% QG2 VAL 52 - HN SER 21 7.96 +/- 0.31 15.834% * 6.4604% (0.34 0.02 0.02) = 8.784% HG LEU 76 - HN SER 21 9.77 +/- 0.73 5.017% * 7.7863% (0.41 0.02 0.02) = 3.355% QG1 VAL 40 - HN SER 21 12.29 +/- 0.32 1.158% * 7.7863% (0.41 0.02 0.02) = 0.774% HG3 LYS+ 56 - HN SER 21 14.47 +/- 0.99 0.469% * 13.0097% (0.69 0.02 0.02) = 0.524% QG2 ILE 85 - HN SER 21 17.71 +/- 0.49 0.129% * 17.4834% (0.92 0.02 0.02) = 0.193% HB3 ARG+ 48 - HN SER 21 18.43 +/- 0.84 0.104% * 5.2659% (0.28 0.02 0.02) = 0.047% QD1 ILE 38 - HN SER 21 18.08 +/- 0.66 0.115% * 4.7226% (0.25 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 20 structures by 1.24 A, eliminated. Peak unassigned. Peak 930 (0.34, 8.18, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.358, support = 1.51, residual support = 2.71: QD1 LEU 63 - HN SER 21 5.80 +/- 0.39 21.868% * 96.3136% (0.38 1.59 2.84) = 95.400% kept QG1 VAL 71 - HN SER 21 4.72 +/- 0.34 72.814% * 1.2141% (0.38 0.02 0.02) = 4.004% QD1 ILE 24 - HN SER 21 7.36 +/- 0.36 5.318% * 2.4722% (0.76 0.02 0.02) = 0.595% Distance limit 5.50 A violated in 13 structures by 0.34 A, eliminated. Peak unassigned. Peak 931 (8.44, 8.08, 120.39 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 7.17, residual support = 86.1: T HN GLU- 23 - HN LEU 22 4.32 +/- 0.08 99.905% * 97.4293% (0.20 7.17 86.09) = 99.999% kept HN PHE 36 - HN LEU 22 16.65 +/- 0.27 0.031% * 1.3614% (0.99 0.02 0.02) = 0.000% T HN THR 91 - HN LEU 22 15.05 +/- 0.36 0.057% * 0.2119% (0.15 0.02 0.02) = 0.000% HN GLY 47 - HN LEU 22 21.55 +/- 1.22 0.007% * 0.9974% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 932 (8.89, 8.08, 120.39 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 5.3, residual support = 47.6: T HN LEU 63 - HN LEU 22 1.62 +/- 0.08 99.951% * 99.5077% (0.89 5.30 47.57) = 100.000% kept HN PHE 62 - HN LEU 22 5.82 +/- 0.18 0.048% * 0.1721% (0.41 0.02 7.10) = 0.000% HN GLU- 16 - HN LEU 22 10.48 +/- 0.34 0.001% * 0.2038% (0.49 0.02 0.02) = 0.000% HN GLY 79 - HN LEU 22 14.69 +/- 0.45 0.000% * 0.1164% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 933 (6.91, 8.08, 120.39 ppm): 1 chemical-shift based assignment, quality = 0.645, support = 3.3, residual support = 7.1: QD PHE 62 - HN LEU 22 5.53 +/- 0.20 100.000% *100.0000% (0.65 3.30 7.10) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 0.09 A, kept. Peak 934 (6.36, 8.08, 120.39 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 2.31, residual support = 14.9: HD1 TRP 67 - HN LEU 22 4.00 +/- 0.40 99.953% * 99.2072% (0.87 2.31 14.86) = 100.000% kept QD TYR 31 - HN LEU 22 14.95 +/- 0.52 0.047% * 0.7928% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 935 (5.27, 8.08, 120.39 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 3.8, residual support = 7.1: HA PHE 62 - HN LEU 22 3.50 +/- 0.24 99.582% * 98.5432% (0.92 3.80 7.10) = 99.998% kept HA VAL 52 - HN LEU 22 9.08 +/- 0.29 0.360% * 0.5424% (0.96 0.02 0.02) = 0.002% HA TYR 93 - HN LEU 22 13.80 +/- 0.22 0.028% * 0.5424% (0.96 0.02 0.02) = 0.000% HA THR 39 - HN LEU 22 15.17 +/- 0.28 0.016% * 0.2736% (0.49 0.02 0.02) = 0.000% HA ARG+ 90 - HN LEU 22 15.51 +/- 0.38 0.014% * 0.0984% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 936 (4.93, 8.08, 120.39 ppm): 3 chemical-shift based assignments, quality = 0.277, support = 4.6, residual support = 14.9: O HA SER 21 - HN LEU 22 2.38 +/- 0.11 99.996% * 98.4328% (0.28 4.60 14.85) = 100.000% kept HA PHE 84 - HN LEU 22 12.93 +/- 0.54 0.004% * 0.9341% (0.61 0.02 0.02) = 0.000% HA ASP- 89 - HN LEU 22 19.96 +/- 0.39 0.000% * 0.6331% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.76, 8.08, 120.39 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 3.36, residual support = 3.35: HA THR 64 - HN LEU 22 5.29 +/- 0.16 95.795% * 99.6116% (0.94 3.36 3.35) = 99.991% kept HA LYS+ 55 - HN LEU 22 8.96 +/- 0.16 4.099% * 0.2140% (0.34 0.02 0.02) = 0.009% HA ILE 85 - HN LEU 22 16.63 +/- 0.62 0.106% * 0.1744% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 938 (4.50, 8.08, 120.39 ppm): 8 chemical-shift based assignments, quality = 0.685, support = 7.51, residual support = 230.8: O HA LEU 22 - HN LEU 22 2.92 +/- 0.02 99.770% * 98.8689% (0.69 7.51 230.76) = 99.999% kept HB2 SER 18 - HN LEU 22 8.78 +/- 0.67 0.156% * 0.3698% (0.96 0.02 0.02) = 0.001% HA LYS+ 60 - HN LEU 22 10.51 +/- 0.26 0.046% * 0.1183% (0.31 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 22 12.10 +/- 0.27 0.020% * 0.0591% (0.15 0.02 0.02) = 0.000% HA VAL 7 - HN LEU 22 17.61 +/- 0.63 0.002% * 0.2016% (0.52 0.02 0.02) = 0.000% HA ASN 74 - HN LEU 22 16.32 +/- 0.36 0.003% * 0.0671% (0.17 0.02 0.02) = 0.000% HA ASN 100 - HN LEU 22 18.71 +/- 0.75 0.001% * 0.0519% (0.14 0.02 0.02) = 0.000% HA MET 1 - HN LEU 22 26.31 +/- 2.63 0.000% * 0.2632% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 939 (3.85, 8.08, 120.39 ppm): 3 chemical-shift based assignments, quality = 0.786, support = 0.0197, residual support = 0.0197: HA GLU- 68 - HN LEU 22 7.86 +/- 0.29 98.328% * 33.3608% (0.80 0.02 0.02) = 98.380% kept HA2 GLY 27 - HN LEU 22 16.02 +/- 0.20 1.408% * 31.8397% (0.76 0.02 0.02) = 1.345% HA MET 101 - HN LEU 22 21.26 +/- 0.78 0.264% * 34.7995% (0.83 0.02 0.02) = 0.276% Distance limit 5.50 A violated in 20 structures by 2.36 A, eliminated. Peak unassigned. Peak 940 (3.48, 8.08, 120.39 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 5.31, residual support = 86.1: HA GLU- 23 - HN LEU 22 4.59 +/- 0.10 100.000% *100.0000% (0.15 5.31 86.09) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 941 (3.12, 8.08, 120.39 ppm): 5 chemical-shift based assignments, quality = 0.485, support = 0.749, residual support = 14.8: HB3 TRP 67 - HN LEU 22 5.06 +/- 0.44 97.888% * 89.0683% (0.49 0.75 14.86) = 99.916% kept HB2 PHE 13 - HN LEU 22 11.30 +/- 1.95 1.961% * 3.5433% (0.72 0.02 0.02) = 0.080% HB3 TYR 86 - HN LEU 22 17.09 +/- 1.17 0.076% * 2.5673% (0.52 0.02 0.02) = 0.002% HD2 ARG+ 48 - HN LEU 22 18.43 +/- 0.50 0.047% * 3.1566% (0.65 0.02 0.02) = 0.002% QB HIS 99 - HN LEU 22 20.17 +/- 0.89 0.028% * 1.6645% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 942 (2.99, 8.08, 120.39 ppm): 5 chemical-shift based assignments, quality = 0.554, support = 0.517, residual support = 0.324: QE LYS+ 20 - HN LEU 22 5.56 +/- 0.12 88.748% * 20.2363% (0.76 0.71 0.45) = 72.708% kept QE LYS+ 11 - HN LEU 22 8.29 +/- 0.39 8.589% * 78.2987% (0.94 2.22 14.75) = 27.226% QE LYS+ 72 - HN LEU 22 10.58 +/- 0.42 1.939% * 0.7296% (0.98 0.02 0.02) = 0.057% HB3 ASN 69 - HN LEU 22 12.73 +/- 0.49 0.636% * 0.2539% (0.34 0.02 0.02) = 0.007% HB2 TYR 97 - HN LEU 22 17.65 +/- 0.46 0.088% * 0.4815% (0.65 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 9 structures by 0.09 A, eliminated. Peak unassigned. Peak 943 (2.38, 8.08, 120.39 ppm): 5 chemical-shift based assignments, quality = 0.417, support = 0.0115, residual support = 0.0115: HG3 GLU- 68 - HN LEU 22 10.11 +/- 0.30 54.991% * 19.9720% (0.72 0.02 0.02) = 57.488% kept HE3 LYS+ 56 - HN LEU 22 11.28 +/- 0.91 30.413% * 21.0193% (0.76 0.02 0.02) = 33.462% QG PRO 35 - HN LEU 22 13.18 +/- 0.28 11.064% * 7.6471% (0.28 0.02 0.02) = 4.429% HB2 GLN 8 - HN LEU 22 17.04 +/- 0.62 2.426% * 23.8577% (0.87 0.02 0.02) = 3.029% HB3 ASP- 89 - HN LEU 22 19.38 +/- 0.50 1.106% * 27.5039% (1.00 0.02 0.02) = 1.593% Distance limit 5.50 A violated in 20 structures by 4.61 A, eliminated. Peak unassigned. Peak 944 (1.64, 8.08, 120.39 ppm): 6 chemical-shift based assignments, quality = 0.561, support = 0.484, residual support = 0.685: QD LYS+ 17 - HN LEU 22 4.67 +/- 0.58 87.579% * 79.0380% (0.56 0.49 0.69) = 99.285% kept QD LYS+ 11 - HN LEU 22 7.19 +/- 0.59 8.335% * 4.5828% (0.80 0.02 14.75) = 0.548% HB3 LYS+ 55 - HN LEU 22 8.52 +/- 0.48 3.016% * 1.9522% (0.34 0.02 0.02) = 0.084% HB2 LYS+ 56 - HN LEU 22 11.39 +/- 0.65 0.514% * 5.6725% (0.99 0.02 0.02) = 0.042% QB PRO 12 - HN LEU 22 11.30 +/- 0.37 0.493% * 5.2832% (0.92 0.02 0.02) = 0.037% HB2 LEU 43 - HN LEU 22 16.03 +/- 0.45 0.064% * 3.4713% (0.61 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 945 (1.42, 8.08, 120.39 ppm): 5 chemical-shift based assignments, quality = 0.685, support = 6.14, residual support = 47.6: HB2 LEU 63 - HN LEU 22 2.42 +/- 0.41 99.923% * 99.0683% (0.69 6.14 47.57) = 100.000% kept HB3 LYS+ 60 - HN LEU 22 9.37 +/- 0.48 0.060% * 0.0823% (0.17 0.02 0.02) = 0.000% HB3 ASN 74 - HN LEU 22 14.69 +/- 0.66 0.003% * 0.3593% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LEU 22 11.58 +/- 0.29 0.013% * 0.0823% (0.17 0.02 0.02) = 0.000% HG13 ILE 38 - HN LEU 22 18.25 +/- 0.90 0.001% * 0.4078% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.27, 8.08, 120.39 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 5.62, residual support = 47.6: HB3 LEU 63 - HN LEU 22 2.21 +/- 0.39 99.770% * 99.0826% (0.96 5.62 47.57) = 99.999% kept QD1 LEU 82 - HN LEU 22 6.70 +/- 0.23 0.214% * 0.3458% (0.94 0.02 6.61) = 0.001% HD2 LYS+ 56 - HN LEU 22 11.95 +/- 0.83 0.008% * 0.3647% (1.00 0.02 0.02) = 0.000% QG2 THR 51 - HN LEU 22 11.33 +/- 0.27 0.009% * 0.2069% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 947 (0.98, 8.08, 120.39 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 0.0184, residual support = 3.08: QG2 THR 64 - HN LEU 22 5.58 +/- 0.18 82.736% * 20.2602% (0.99 0.02 3.35) = 91.846% kept QG1 VAL 40 - HN LEU 22 9.49 +/- 0.33 3.525% * 19.3364% (0.94 0.02 0.02) = 3.735% QG2 ILE 14 - HN LEU 22 8.07 +/- 0.64 9.824% * 4.0453% (0.20 0.02 0.02) = 2.177% HG LEU 76 - HN LEU 22 11.34 +/- 0.97 1.399% * 19.3364% (0.94 0.02 0.02) = 1.482% HG3 LYS+ 56 - HN LEU 22 10.62 +/- 1.08 2.144% * 3.5799% (0.17 0.02 0.02) = 0.420% QD1 ILE 38 - HN LEU 22 15.11 +/- 0.58 0.217% * 16.3679% (0.80 0.02 0.02) = 0.194% QG2 ILE 85 - HN LEU 22 15.99 +/- 0.47 0.155% * 17.0738% (0.83 0.02 0.02) = 0.145% Distance limit 5.50 A violated in 11 structures by 0.12 A, eliminated. Peak unassigned. Peak 948 (0.77, 8.08, 120.39 ppm): 5 chemical-shift based assignments, quality = 0.34, support = 7.23, residual support = 230.7: HG LEU 22 - HN LEU 22 4.54 +/- 0.43 90.795% * 98.4690% (0.34 7.24 230.76) = 99.963% kept QG2 VAL 61 - HN LEU 22 7.50 +/- 0.11 4.973% * 0.3280% (0.41 0.02 0.02) = 0.018% QG2 VAL 71 - HN LEU 22 8.01 +/- 0.29 3.455% * 0.4197% (0.52 0.02 0.02) = 0.016% HB2 LEU 76 - HN LEU 22 10.59 +/- 0.42 0.641% * 0.2994% (0.37 0.02 0.02) = 0.002% QG2 ILE 96 - HN LEU 22 13.61 +/- 0.36 0.136% * 0.4839% (0.61 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 949 (0.59, 8.08, 120.39 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 7.75, residual support = 230.6: QD2 LEU 22 - HN LEU 22 4.32 +/- 0.19 92.088% * 97.8243% (0.15 7.76 230.76) = 99.929% kept QG2 ILE 24 - HN LEU 22 7.50 +/- 0.16 3.496% * 1.0575% (0.65 0.02 2.86) = 0.041% QD1 LEU 42 - HN LEU 22 7.36 +/- 0.46 4.167% * 0.6135% (0.37 0.02 0.02) = 0.028% QD1 ILE 96 - HN LEU 22 11.63 +/- 0.29 0.249% * 0.5046% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 950 (0.27, 8.08, 120.39 ppm): 2 chemical-shift based assignments, quality = 0.277, support = 7.24, residual support = 230.8: QD1 LEU 22 - HN LEU 22 4.24 +/- 0.29 98.526% * 99.7792% (0.28 7.24 230.76) = 99.997% kept QG2 VAL 94 - HN LEU 22 8.62 +/- 0.21 1.474% * 0.2208% (0.22 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 951 (-0.49, 8.08, 120.39 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 7.24, residual support = 230.8: O HB3 LEU 22 - HN LEU 22 2.73 +/- 0.14 100.000% *100.0000% (0.89 7.24 230.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (8.08, 8.46, 128.62 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.17, residual support = 86.1: T HN LEU 22 - HN GLU- 23 4.32 +/- 0.08 99.624% * 99.4402% (1.00 7.17 86.09) = 99.999% kept HN MET 54 - HN GLU- 23 11.09 +/- 0.45 0.361% * 0.1799% (0.65 0.02 0.02) = 0.001% T HN ASP- 89 - HN GLU- 23 20.27 +/- 0.79 0.010% * 0.2756% (0.99 0.02 0.02) = 0.000% HN ARG+ 48 - HN GLU- 23 22.81 +/- 0.46 0.005% * 0.1044% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 953 (7.22, 8.46, 128.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 954 (6.90, 8.46, 128.62 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 0.02, residual support = 11.4: QD PHE 62 - HN GLU- 23 6.46 +/- 0.42 100.000% *100.0000% (1.00 0.02 11.44) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 955 (5.98, 8.46, 128.62 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 0.02, residual support = 0.02: HA SER 18 - HN GLU- 23 6.55 +/- 0.72 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 16 structures by 1.06 A, eliminated. Peak unassigned. Peak 956 (4.51, 8.46, 128.62 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 6.74, residual support = 86.1: O HA LEU 22 - HN GLU- 23 2.23 +/- 0.03 99.969% * 99.7195% (0.99 6.74 86.09) = 100.000% kept HB2 SER 18 - HN GLU- 23 8.82 +/- 0.72 0.031% * 0.2282% (0.76 0.02 0.02) = 0.000% HA MET 1 - HN GLU- 23 25.66 +/- 2.79 0.000% * 0.0523% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 957 (3.51, 8.46, 128.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.99, residual support = 75.5: O HA GLU- 23 - HN GLU- 23 2.87 +/- 0.02 99.933% * 99.0434% (1.00 6.99 75.53) = 100.000% kept QB SER 15 - HN GLU- 23 10.57 +/- 0.28 0.041% * 0.2679% (0.95 0.02 0.02) = 0.000% HA LEU 76 - HN GLU- 23 11.77 +/- 0.57 0.022% * 0.2776% (0.98 0.02 0.02) = 0.000% QB SER 49 - HN GLU- 23 17.05 +/- 0.42 0.002% * 0.2165% (0.76 0.02 0.02) = 0.000% HD3 PRO 37 - HN GLU- 23 19.24 +/- 0.21 0.001% * 0.1946% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 958 (2.97, 8.46, 128.62 ppm): 10 chemical-shift based assignments, quality = 0.101, support = 0.0131, residual support = 0.0131: QE LYS+ 17 - HN GLU- 23 3.53 +/- 0.81 89.583% * 3.8410% (0.15 0.02 0.02) = 65.356% kept QE LYS+ 11 - HN GLU- 23 5.89 +/- 0.44 8.416% * 19.9335% (0.80 0.02 0.02) = 31.865% HE3 LYS+ 60 - HN GLU- 23 9.08 +/- 1.23 0.887% * 7.6835% (0.31 0.02 0.02) = 1.294% QE LYS+ 20 - HN GLU- 23 8.39 +/- 0.58 0.870% * 5.5423% (0.22 0.02 0.02) = 0.916% QE LYS+ 72 - HN GLU- 23 11.73 +/- 0.51 0.112% * 18.0767% (0.73 0.02 0.02) = 0.384% QE LYS+ 55 - HN GLU- 23 11.86 +/- 0.52 0.099% * 7.6835% (0.31 0.02 0.02) = 0.145% HB2 TYR 97 - HN GLU- 23 15.38 +/- 0.53 0.022% * 3.8410% (0.15 0.02 0.02) = 0.016% HD3 ARG+ 48 - HN GLU- 23 20.12 +/- 0.41 0.005% * 13.0973% (0.53 0.02 0.02) = 0.011% HD3 ARG+ 88 - HN GLU- 23 21.25 +/- 1.10 0.003% * 14.0938% (0.57 0.02 0.02) = 0.008% HB2 ASP- 89 - HN GLU- 23 20.59 +/- 0.50 0.004% * 6.2074% (0.25 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 960 (1.69, 8.46, 128.62 ppm): 8 chemical-shift based assignments, quality = 0.485, support = 5.06, residual support = 75.3: O HB2 GLU- 23 - HN GLU- 23 2.99 +/- 0.09 27.278% * 96.3135% (0.49 5.07 75.53) = 99.660% kept QD LYS+ 17 - HN GLU- 23 2.51 +/- 0.91 72.366% * 0.1203% (0.15 0.02 0.02) = 0.330% QD LYS+ 60 - HN GLU- 23 7.32 +/- 1.75 0.302% * 0.7526% (0.97 0.02 0.02) = 0.009% HG2 PRO 25 - HN GLU- 23 9.52 +/- 0.11 0.027% * 0.5045% (0.65 0.02 0.02) = 0.001% HG LEU 26 - HN GLU- 23 11.68 +/- 0.42 0.008% * 0.7199% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN GLU- 23 11.84 +/- 0.52 0.006% * 0.7526% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 23 11.04 +/- 0.37 0.011% * 0.2407% (0.31 0.02 0.02) = 0.000% QB GLU- 30 - HN GLU- 23 15.37 +/- 0.33 0.001% * 0.5960% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.47, 8.46, 128.62 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.35, residual support = 75.5: O HB3 GLU- 23 - HN GLU- 23 2.25 +/- 0.04 97.481% * 97.9675% (0.80 4.35 75.53) = 99.992% kept HG3 LYS+ 17 - HN GLU- 23 4.22 +/- 0.37 2.507% * 0.3182% (0.57 0.02 0.02) = 0.008% HB3 PHE 84 - HN GLU- 23 10.83 +/- 0.81 0.009% * 0.5510% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN GLU- 23 13.57 +/- 0.33 0.002% * 0.3182% (0.57 0.02 0.02) = 0.000% HG12 ILE 95 - HN GLU- 23 17.03 +/- 0.42 0.001% * 0.3409% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 48 - HN GLU- 23 22.32 +/- 0.51 0.000% * 0.5041% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.24, 8.46, 128.62 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 1.49, residual support = 1.16: QD1 LEU 82 - HN GLU- 23 5.44 +/- 0.36 90.706% * 94.4379% (0.25 1.50 1.17) = 99.620% kept HB3 LEU 82 - HN GLU- 23 8.17 +/- 0.47 8.494% * 3.6669% (0.73 0.02 1.17) = 0.362% HB3 LYS+ 56 - HN GLU- 23 12.21 +/- 0.60 0.800% * 1.8952% (0.38 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 5 structures by 0.11 A, kept. Peak 963 (0.78, 8.46, 128.62 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 86.1: HG LEU 22 - HN GLU- 23 3.71 +/- 0.72 84.753% * 98.9160% (0.90 6.60 86.09) = 99.974% kept HG13 ILE 24 - HN GLU- 23 5.48 +/- 0.65 13.695% * 0.1254% (0.38 0.02 37.23) = 0.020% QG2 VAL 61 - HN GLU- 23 7.88 +/- 0.12 1.280% * 0.3160% (0.95 0.02 0.02) = 0.005% HB2 LEU 76 - HN GLU- 23 10.91 +/- 0.51 0.195% * 0.3084% (0.92 0.02 0.02) = 0.001% QG2 ILE 96 - HN GLU- 23 12.58 +/- 0.45 0.077% * 0.3341% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 964 (0.56, 8.46, 128.62 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.6, residual support = 86.1: QD2 LEU 22 - HN GLU- 23 2.27 +/- 0.63 99.638% * 99.7460% (1.00 7.60 86.09) = 99.999% kept QD2 LEU 63 - HN GLU- 23 6.99 +/- 0.31 0.362% * 0.2540% (0.97 0.02 5.87) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 965 (0.24, 8.46, 128.62 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 6.93, residual support = 86.1: QD1 LEU 22 - HN GLU- 23 3.62 +/- 0.94 99.245% * 99.7017% (0.95 6.93 86.09) = 99.998% kept QG2 VAL 94 - HN GLU- 23 9.05 +/- 0.30 0.755% * 0.2983% (0.98 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 966 (-0.49, 8.46, 128.62 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 6.74, residual support = 86.1: HB3 LEU 22 - HN GLU- 23 4.25 +/- 0.15 100.000% *100.0000% (0.90 6.74 86.09) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 967 (8.88, 8.34, 131.93 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 3.24, residual support = 12.4: HN PHE 62 - HN ILE 24 4.76 +/- 0.15 58.175% * 99.2389% (0.95 3.24 12.39) = 99.840% kept HN LEU 63 - HN ILE 24 5.03 +/- 0.20 41.788% * 0.2207% (0.34 0.02 7.25) = 0.159% HN GLY 79 - HN ILE 24 16.34 +/- 0.70 0.037% * 0.5404% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 968 (6.88, 8.34, 131.93 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.21, residual support = 12.4: QD PHE 62 - HN ILE 24 5.49 +/- 0.16 100.000% *100.0000% (0.61 3.21 12.39) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 0.05 A, kept. Peak 969 (5.25, 8.34, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 12.4: HA PHE 62 - HN ILE 24 3.79 +/- 0.29 99.849% * 98.2401% (0.87 3.33 12.39) = 99.999% kept HA VAL 52 - HN ILE 24 13.14 +/- 0.33 0.063% * 0.3313% (0.49 0.02 0.02) = 0.000% HA ARG+ 90 - HN ILE 24 14.22 +/- 0.38 0.040% * 0.4403% (0.65 0.02 0.02) = 0.000% HA THR 39 - HN ILE 24 15.71 +/- 0.29 0.022% * 0.6569% (0.97 0.02 0.02) = 0.000% HA TYR 93 - HN ILE 24 15.16 +/- 0.21 0.027% * 0.3313% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 970 (3.49, 8.34, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 6.26, residual support = 37.2: O HA GLU- 23 - HN ILE 24 2.24 +/- 0.01 99.996% * 99.3219% (0.61 6.26 37.23) = 100.000% kept QB SER 15 - HN ILE 24 14.54 +/- 0.28 0.001% * 0.2152% (0.41 0.02 0.02) = 0.000% HA LEU 76 - HN ILE 24 15.68 +/- 0.56 0.001% * 0.2548% (0.49 0.02 0.02) = 0.000% HD3 PRO 37 - HN ILE 24 15.31 +/- 0.24 0.001% * 0.0917% (0.18 0.02 0.02) = 0.000% QB SER 49 - HN ILE 24 17.54 +/- 0.37 0.000% * 0.1165% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 971 (1.82, 8.34, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.49, residual support = 209.0: O HB ILE 24 - HN ILE 24 2.52 +/- 0.06 98.066% * 98.5580% (0.90 6.49 209.02) = 99.994% kept HD3 PRO 25 - HN ILE 24 4.98 +/- 0.11 1.676% * 0.3384% (1.00 0.02 88.45) = 0.006% HB3 LYS+ 11 - HN ILE 24 7.29 +/- 0.58 0.196% * 0.0754% (0.22 0.02 0.02) = 0.000% HG3 PRO 33 - HN ILE 24 9.53 +/- 0.21 0.034% * 0.1391% (0.41 0.02 0.02) = 0.000% QE MET 10 - HN ILE 24 13.01 +/- 0.50 0.005% * 0.3035% (0.90 0.02 0.02) = 0.000% HB3 PRO 33 - HN ILE 24 11.61 +/- 0.21 0.010% * 0.0844% (0.25 0.02 0.02) = 0.000% HG LEU 42 - HN ILE 24 13.06 +/- 1.00 0.006% * 0.1154% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 53 - HN ILE 24 13.08 +/- 0.61 0.005% * 0.1270% (0.38 0.02 0.02) = 0.000% HB3 ARG+ 90 - HN ILE 24 15.87 +/- 0.43 0.002% * 0.2587% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 972 (1.70, 8.34, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.979, support = 6.16, residual support = 37.2: HB2 GLU- 23 - HN ILE 24 4.06 +/- 0.05 63.655% * 98.6605% (0.98 6.17 37.23) = 99.864% kept QD LYS+ 60 - HN ILE 24 5.26 +/- 1.63 31.660% * 0.2494% (0.76 0.02 0.02) = 0.126% HG LEU 26 - HN ILE 24 7.62 +/- 0.63 1.626% * 0.2726% (0.84 0.02 0.02) = 0.007% HG2 PRO 25 - HN ILE 24 6.91 +/- 0.01 2.626% * 0.0504% (0.15 0.02 88.45) = 0.002% HD3 LYS+ 55 - HN ILE 24 9.96 +/- 0.40 0.306% * 0.1463% (0.45 0.02 0.02) = 0.001% QB GLU- 30 - HN ILE 24 11.84 +/- 0.29 0.104% * 0.3150% (0.97 0.02 0.02) = 0.001% HG12 ILE 38 - HN ILE 24 15.51 +/- 0.53 0.021% * 0.1717% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN ILE 24 24.68 +/- 0.37 0.001% * 0.1342% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 973 (1.50, 8.34, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 5.61, residual support = 37.2: HG2 GLU- 23 - HN ILE 24 2.47 +/- 0.11 99.670% * 97.4132% (0.34 5.61 37.23) = 99.997% kept HG3 PRO 25 - HN ILE 24 6.70 +/- 0.02 0.258% * 0.9974% (0.98 0.02 88.45) = 0.003% HG3 LYS+ 17 - HN ILE 24 8.36 +/- 0.43 0.072% * 0.6582% (0.65 0.02 0.02) = 0.000% HG12 ILE 95 - HN ILE 24 18.28 +/- 0.32 0.001% * 0.6172% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 48 - HN ILE 24 23.66 +/- 0.36 0.000% * 0.3141% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 974 (1.20, 8.34, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 5.1, residual support = 37.2: HG3 GLU- 23 - HN ILE 24 3.88 +/- 0.17 90.156% * 98.5824% (0.99 5.10 37.23) = 99.966% kept QE MET 54 - HN ILE 24 5.84 +/- 0.33 8.375% * 0.3384% (0.87 0.02 0.02) = 0.032% HB3 LYS+ 56 - HN ILE 24 8.20 +/- 0.68 1.185% * 0.1204% (0.31 0.02 0.02) = 0.002% HB3 LEU 42 - HN ILE 24 11.53 +/- 0.42 0.139% * 0.3259% (0.84 0.02 0.02) = 0.001% QG1 VAL 65 - HN ILE 24 12.29 +/- 0.23 0.093% * 0.2680% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 24 14.23 +/- 0.48 0.038% * 0.1899% (0.49 0.02 0.02) = 0.000% QG2 THR 4 - HN ILE 24 18.16 +/- 2.65 0.014% * 0.1749% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 975 (1.09, 8.34, 131.93 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.87, residual support = 209.0: HG12 ILE 24 - HN ILE 24 4.10 +/- 0.50 98.212% * 99.2335% (0.99 6.87 209.02) = 99.998% kept HG13 ILE 14 - HN ILE 24 10.99 +/- 1.01 0.351% * 0.2888% (0.99 0.02 0.02) = 0.001% QG1 VAL 52 - HN ILE 24 8.60 +/- 0.21 1.366% * 0.0577% (0.20 0.02 0.02) = 0.001% QG2 ILE 38 - HN ILE 24 15.61 +/- 0.28 0.040% * 0.1418% (0.49 0.02 0.02) = 0.000% HG13 ILE 95 - HN ILE 24 17.87 +/- 0.32 0.018% * 0.2333% (0.80 0.02 0.02) = 0.000% HG3 ARG+ 88 - HN ILE 24 19.24 +/- 1.00 0.012% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 976 (0.78, 8.34, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.218, support = 4.06, residual support = 121.4: HG13 ILE 24 - HN ILE 24 3.94 +/- 0.37 59.911% * 40.3807% (0.38 6.99 209.02) = 58.062% kept QG2 VAL 61 - HN ILE 24 4.44 +/- 0.14 29.693% * 58.7510% (0.95 4.03 9.78) = 41.869% HG LEU 22 - HN ILE 24 5.88 +/- 1.20 10.356% * 0.2762% (0.90 0.02 2.86) = 0.069% HB2 LEU 76 - HN ILE 24 14.73 +/- 0.44 0.022% * 0.2843% (0.92 0.02 0.02) = 0.000% QG2 ILE 96 - HN ILE 24 15.36 +/- 0.45 0.018% * 0.3079% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 977 (0.58, 8.34, 131.93 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 8.34, residual support = 208.6: QG2 ILE 24 - HN ILE 24 3.73 +/- 0.09 82.164% * 98.3288% (0.15 8.35 209.02) = 99.796% kept QD2 LEU 22 - HN ILE 24 5.23 +/- 0.71 14.240% * 0.9871% (0.65 0.02 2.86) = 0.174% QD2 LEU 63 - HN ILE 24 6.37 +/- 0.35 3.596% * 0.6841% (0.45 0.02 7.25) = 0.030% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 978 (0.33, 8.34, 131.93 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 7.53, residual support = 209.0: QD1 ILE 24 - HN ILE 24 2.76 +/- 0.45 99.080% * 99.4186% (0.97 7.53 209.02) = 99.998% kept QD1 LEU 63 - HN ILE 24 6.66 +/- 0.31 0.827% * 0.2526% (0.92 0.02 7.25) = 0.002% QG1 VAL 71 - HN ILE 24 10.32 +/- 0.31 0.063% * 0.2526% (0.92 0.02 0.02) = 0.000% QG1 VAL 7 - HN ILE 24 11.45 +/- 0.59 0.030% * 0.0761% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 979 (8.75, 8.01, 124.68 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 7.16, residual support = 51.0: T HN GLY 27 - HN LEU 26 2.36 +/- 0.03 99.985% * 99.2523% (0.87 7.16 50.97) = 100.000% kept HN MET 10 - HN LEU 26 10.92 +/- 0.56 0.011% * 0.2069% (0.65 0.02 0.02) = 0.000% HN THR 64 - HN LEU 26 14.61 +/- 0.41 0.002% * 0.2197% (0.69 0.02 0.02) = 0.000% HN PHE 13 - HN LEU 26 16.60 +/- 0.97 0.001% * 0.2322% (0.73 0.02 0.02) = 0.000% HN LEU 82 - HN LEU 26 15.20 +/- 0.71 0.001% * 0.0889% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.14, 8.01, 124.68 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 5.22, residual support = 30.3: O HA PRO 25 - HN LEU 26 2.33 +/- 0.04 77.780% * 98.4639% (0.76 5.23 30.28) = 99.913% kept O HA LEU 26 - HN LEU 26 2.87 +/- 0.01 22.219% * 0.2989% (0.61 0.02 67.84) = 0.087% QB SER 19 - HN LEU 26 18.24 +/- 0.49 0.000% * 0.2989% (0.61 0.02 0.02) = 0.000% HA SER 19 - HN LEU 26 21.14 +/- 0.31 0.000% * 0.3766% (0.76 0.02 0.02) = 0.000% HA GLU- 16 - HN LEU 26 19.87 +/- 0.69 0.000% * 0.1849% (0.38 0.02 0.02) = 0.000% HA ILE 95 - HN LEU 26 21.10 +/- 0.40 0.000% * 0.2399% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LEU 26 19.65 +/- 0.37 0.000% * 0.1370% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.86, 8.01, 124.68 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 2.66, residual support = 51.0: HA2 GLY 27 - HN LEU 26 4.60 +/- 0.03 99.036% * 92.8920% (0.25 2.66 50.97) = 99.987% kept QD PRO 12 - HN LEU 26 10.38 +/- 0.74 0.832% * 1.2548% (0.45 0.02 0.02) = 0.011% HB2 SER 21 - HN LEU 26 14.60 +/- 0.54 0.100% * 0.9547% (0.34 0.02 0.02) = 0.001% HA VAL 65 - HN LEU 26 19.58 +/- 0.44 0.017% * 1.4726% (0.53 0.02 0.02) = 0.000% HA GLU- 68 - HN LEU 26 20.21 +/- 0.33 0.014% * 0.7782% (0.28 0.02 0.02) = 0.000% HA MET 101 - HN LEU 26 28.77 +/- 1.20 0.002% * 2.6477% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 982 (2.23, 8.01, 124.68 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.36, residual support = 30.3: O HB2 PRO 25 - HN LEU 26 3.55 +/- 0.06 99.971% * 99.6727% (0.98 6.36 30.28) = 100.000% kept HB3 GLN 8 - HN LEU 26 14.76 +/- 0.61 0.020% * 0.2561% (0.80 0.02 0.02) = 0.000% HG2 GLN 83 - HN LEU 26 17.00 +/- 0.85 0.009% * 0.0712% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 983 (1.82, 8.01, 124.68 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 4.41, residual support = 30.2: HD3 PRO 25 - HN LEU 26 5.53 +/- 0.10 74.067% * 98.1529% (1.00 4.42 30.28) = 99.870% kept HB ILE 24 - HN LEU 26 6.75 +/- 0.11 22.392% * 0.3984% (0.90 0.02 0.02) = 0.123% HB3 LYS+ 11 - HN LEU 26 10.57 +/- 1.08 1.968% * 0.0989% (0.22 0.02 0.02) = 0.003% QE MET 10 - HN LEU 26 13.36 +/- 0.65 0.391% * 0.3984% (0.90 0.02 0.02) = 0.002% HG3 PRO 33 - HN LEU 26 12.33 +/- 0.27 0.608% * 0.1826% (0.41 0.02 0.02) = 0.002% HB3 PRO 33 - HN LEU 26 13.47 +/- 0.27 0.357% * 0.1108% (0.25 0.02 0.02) = 0.001% HB3 ARG+ 90 - HN LEU 26 17.13 +/- 0.49 0.085% * 0.3395% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 53 - HN LEU 26 17.93 +/- 0.61 0.065% * 0.1667% (0.38 0.02 0.02) = 0.000% HG LEU 42 - HN LEU 26 17.96 +/- 1.03 0.068% * 0.1515% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 984 (1.61, 8.01, 124.68 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.69, residual support = 67.8: O QB LEU 26 - HN LEU 26 2.58 +/- 0.23 99.935% * 96.1411% (0.25 5.69 67.84) = 100.000% kept HB2 LYS+ 56 - HN LEU 26 9.35 +/- 1.01 0.064% * 0.2683% (0.20 0.02 0.02) = 0.000% HB VAL 94 - HN LEU 26 19.76 +/- 0.61 0.001% * 1.1759% (0.87 0.02 0.02) = 0.000% HG LEU 43 - HN LEU 26 21.48 +/- 1.05 0.000% * 1.2824% (0.95 0.02 0.02) = 0.000% HB ILE 96 - HN LEU 26 23.29 +/- 0.61 0.000% * 1.1323% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.89, 8.01, 124.68 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 6.01, residual support = 67.8: QD1 LEU 26 - HN LEU 26 1.77 +/- 0.04 98.732% * 98.2746% (0.34 6.01 67.84) = 99.987% kept QD2 LEU 26 - HN LEU 26 3.69 +/- 0.13 1.267% * 0.9582% (1.00 0.02 67.84) = 0.013% QD1 ILE 85 - HN LEU 26 15.16 +/- 1.25 0.000% * 0.7672% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.04, 8.74, 106.16 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 5.03, residual support = 17.7: T HN PHE 28 - HN GLY 27 2.78 +/- 0.02 27.451% * 83.3122% (0.95 7.63 26.81) = 65.855% kept T HN LEU 26 - HN GLY 27 2.36 +/- 0.03 72.549% * 16.3446% (0.20 7.16 50.97) = 34.145% HN ASP- 87 - HN GLY 27 17.85 +/- 1.29 0.000% * 0.2263% (0.98 0.02 0.02) = 0.000% HN ASP- 44 - HN GLY 27 23.23 +/- 0.43 0.000% * 0.0457% (0.20 0.02 0.02) = 0.000% HN ARG+ 48 - HN GLY 27 29.00 +/- 0.52 0.000% * 0.0712% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 987 (7.56, 8.74, 106.16 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.83, residual support = 11.1: HN ASN 29 - HN GLY 27 3.80 +/- 0.05 97.252% * 99.7439% (0.98 6.83 11.13) = 99.997% kept QD PHE 32 - HN GLY 27 7.02 +/- 0.44 2.745% * 0.1225% (0.41 0.02 0.02) = 0.003% HN LYS+ 80 - HN GLY 27 21.60 +/- 0.86 0.003% * 0.1336% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 988 (4.11, 8.74, 106.16 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.08, residual support = 51.0: O HA LEU 26 - HN GLY 27 3.50 +/- 0.02 99.416% * 97.9148% (0.61 6.08 50.97) = 99.997% kept HA GLU- 30 - HN GLY 27 8.28 +/- 0.17 0.573% * 0.4436% (0.84 0.02 0.02) = 0.003% HB THR 39 - HN GLY 27 19.38 +/- 0.46 0.003% * 0.4902% (0.92 0.02 0.02) = 0.000% QB SER 19 - HN GLY 27 19.75 +/- 0.45 0.003% * 0.3221% (0.61 0.02 0.02) = 0.000% HA ILE 95 - HN GLY 27 20.78 +/- 0.35 0.002% * 0.3856% (0.73 0.02 0.02) = 0.000% HA GLU- 16 - HN GLY 27 21.63 +/- 0.68 0.002% * 0.4436% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 989 (3.86, 8.74, 106.16 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 4.68, residual support = 13.3: O HA2 GLY 27 - HN GLY 27 2.25 +/- 0.00 99.990% * 95.8260% (0.25 4.68 13.25) = 100.000% kept QD PRO 12 - HN GLY 27 10.88 +/- 0.74 0.009% * 0.7369% (0.45 0.02 0.02) = 0.000% HB2 SER 21 - HN GLY 27 16.37 +/- 0.53 0.001% * 0.5606% (0.34 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 27 20.95 +/- 0.42 0.000% * 0.8647% (0.53 0.02 0.02) = 0.000% HA GLU- 68 - HN GLY 27 21.37 +/- 0.30 0.000% * 0.4570% (0.28 0.02 0.02) = 0.000% HA MET 101 - HN GLY 27 29.12 +/- 1.32 0.000% * 1.5548% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 990 (2.89, 8.74, 106.16 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 1.29, residual support = 11.1: QB ASN 29 - HN GLY 27 4.52 +/- 0.17 99.963% * 89.6918% (0.15 1.29 11.13) = 99.997% kept HB2 TYR 93 - HN GLY 27 17.31 +/- 0.58 0.034% * 7.8061% (0.87 0.02 0.02) = 0.003% HB2 ASN 75 - HN GLY 27 26.03 +/- 0.74 0.003% * 2.5021% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.25, 8.74, 106.16 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.14, residual support = 5.14: HB2 PRO 25 - HN GLY 27 3.85 +/- 0.06 99.891% * 98.2762% (0.49 5.14 5.14) = 99.999% kept HB3 GLN 8 - HN GLY 27 13.40 +/- 0.57 0.059% * 0.7433% (0.95 0.02 0.02) = 0.000% HG2 GLN 83 - HN GLY 27 16.23 +/- 0.85 0.019% * 0.6005% (0.76 0.02 0.02) = 0.000% HB VAL 40 - HN GLY 27 15.79 +/- 0.99 0.023% * 0.2425% (0.31 0.02 0.02) = 0.000% QG GLU- 16 - HN GLY 27 19.26 +/- 1.20 0.007% * 0.1376% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.58, 8.74, 106.16 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.18, residual support = 51.0: QB LEU 26 - HN GLY 27 3.17 +/- 0.17 99.967% * 98.8410% (0.95 5.18 50.97) = 100.000% kept QG ARG+ 90 - HN GLY 27 13.11 +/- 0.65 0.023% * 0.3080% (0.76 0.02 0.02) = 0.000% QG LYS+ 80 - HN GLY 27 19.81 +/- 0.90 0.002% * 0.3995% (0.99 0.02 0.02) = 0.000% HG12 ILE 85 - HN GLY 27 16.70 +/- 0.62 0.005% * 0.0622% (0.15 0.02 0.02) = 0.000% HB VAL 94 - HN GLY 27 19.81 +/- 0.59 0.002% * 0.1375% (0.34 0.02 0.02) = 0.000% HG LEU 43 - HN GLY 27 21.16 +/- 1.04 0.001% * 0.1005% (0.25 0.02 0.02) = 0.000% HB ILE 96 - HN GLY 27 23.25 +/- 0.56 0.001% * 0.1513% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.69, 8.74, 106.16 ppm): 8 chemical-shift based assignments, quality = 0.92, support = 4.95, residual support = 50.8: HG LEU 26 - HN GLY 27 4.50 +/- 0.87 43.106% * 98.1632% (0.92 4.97 50.97) = 99.623% kept HG2 PRO 25 - HN GLY 27 4.27 +/- 0.21 52.528% * 0.2769% (0.65 0.02 5.14) = 0.342% QB GLU- 30 - HN GLY 27 6.96 +/- 0.27 2.968% * 0.3271% (0.76 0.02 0.02) = 0.023% QD LYS+ 60 - HN GLY 27 8.32 +/- 0.76 1.120% * 0.4131% (0.97 0.02 0.02) = 0.011% HB2 GLU- 23 - HN GLY 27 11.19 +/- 0.07 0.159% * 0.2084% (0.49 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN GLY 27 15.97 +/- 0.53 0.019% * 0.4131% (0.97 0.02 0.02) = 0.000% QD LYS+ 17 - HN GLY 27 12.85 +/- 0.81 0.072% * 0.0660% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLY 27 14.91 +/- 0.35 0.028% * 0.1321% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 995 (0.90, 8.74, 106.16 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 6.6, residual support = 50.9: QD1 LEU 26 - HN GLY 27 3.73 +/- 0.10 83.502% * 99.7119% (0.90 6.61 50.97) = 99.960% kept QD2 LEU 26 - HN GLY 27 4.91 +/- 0.21 16.466% * 0.2042% (0.61 0.02 50.97) = 0.040% QD1 ILE 85 - HN GLY 27 14.23 +/- 1.27 0.032% * 0.0839% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (8.75, 8.03, 122.00 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 7.63, residual support = 26.8: T HN GLY 27 - HN PHE 28 2.78 +/- 0.02 99.899% * 99.2985% (0.87 7.63 26.81) = 100.000% kept HN MET 10 - HN PHE 28 9.11 +/- 0.62 0.089% * 0.1941% (0.65 0.02 0.02) = 0.000% HN THR 64 - HN PHE 28 14.78 +/- 0.41 0.005% * 0.2061% (0.69 0.02 0.02) = 0.000% HN PHE 13 - HN PHE 28 16.85 +/- 0.88 0.002% * 0.2179% (0.73 0.02 0.02) = 0.000% HN LEU 82 - HN PHE 28 14.53 +/- 0.69 0.005% * 0.0834% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 997 (7.56, 8.03, 122.00 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.06, residual support = 14.5: HN ASN 29 - HN PHE 28 2.22 +/- 0.04 99.400% * 99.6546% (0.98 5.06 14.51) = 99.999% kept QD PHE 32 - HN PHE 28 5.67 +/- 0.60 0.600% * 0.1652% (0.41 0.02 0.02) = 0.001% HN LYS+ 80 - HN PHE 28 21.13 +/- 0.76 0.000% * 0.1802% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 998 (7.10, 8.03, 122.00 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.62, residual support = 55.9: QD PHE 28 - HN PHE 28 2.16 +/- 0.51 99.980% * 99.5137% (0.95 5.62 55.86) = 100.000% kept QD PHE 92 - HN PHE 28 10.28 +/- 0.40 0.020% * 0.1155% (0.31 0.02 0.02) = 0.000% HD22 ASN 69 - HN PHE 28 25.10 +/- 0.99 0.000% * 0.3708% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 999 (4.42, 8.03, 122.00 ppm): 5 chemical-shift based assignments, quality = 0.153, support = 0.0137, residual support = 7.59: HA TYR 31 - HN PHE 28 8.52 +/- 0.13 89.380% * 5.7737% (0.22 0.02 11.06) = 68.661% kept HA GLU- 6 - HN PHE 28 12.78 +/- 0.73 8.267% * 21.6614% (0.84 0.02 0.02) = 23.827% HA TRP 67 - HN PHE 28 17.58 +/- 0.38 1.173% * 25.8759% (1.00 0.02 0.02) = 4.037% HB THR 64 - HN PHE 28 18.00 +/- 0.43 1.016% * 21.6614% (0.84 0.02 0.02) = 2.927% HA1 GLY 98 - HN PHE 28 24.43 +/- 0.66 0.165% * 25.0276% (0.97 0.02 0.02) = 0.548% Distance limit 5.50 A violated in 20 structures by 3.02 A, eliminated. Peak unassigned. Peak 1001 (4.29, 8.03, 122.00 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.93, residual support = 55.9: O HA PHE 28 - HN PHE 28 2.91 +/- 0.00 99.967% * 99.3635% (0.98 4.93 55.86) = 100.000% kept HA ALA 2 - HN PHE 28 13.52 +/- 2.65 0.027% * 0.2660% (0.65 0.02 0.02) = 0.000% HA PRO 12 - HN PHE 28 15.30 +/- 0.75 0.005% * 0.2985% (0.73 0.02 0.02) = 0.000% HA ASP- 73 - HN PHE 28 26.04 +/- 0.42 0.000% * 0.0720% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1002 (4.14, 8.03, 122.00 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 5.02, residual support = 12.4: HA LEU 26 - HN PHE 28 3.83 +/- 0.14 80.280% * 97.8954% (0.61 5.02 12.41) = 99.877% kept HA PRO 25 - HN PHE 28 4.86 +/- 0.09 19.694% * 0.4911% (0.76 0.02 21.11) = 0.123% HB THR 39 - HN PHE 28 16.91 +/- 0.55 0.011% * 0.1787% (0.28 0.02 0.02) = 0.000% QB SER 19 - HN PHE 28 19.49 +/- 0.43 0.005% * 0.3898% (0.61 0.02 0.02) = 0.000% HA ILE 95 - HN PHE 28 18.97 +/- 0.34 0.006% * 0.3128% (0.49 0.02 0.02) = 0.000% HA SER 19 - HN PHE 28 22.10 +/- 0.33 0.002% * 0.4911% (0.76 0.02 0.02) = 0.000% HA GLU- 16 - HN PHE 28 21.80 +/- 0.68 0.002% * 0.2412% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1003 (3.88, 8.03, 122.00 ppm): 4 chemical-shift based assignments, quality = 0.851, support = 0.0176, residual support = 0.0176: QD PRO 12 - HN PHE 28 10.89 +/- 0.71 87.528% * 29.5656% (0.97 0.02 0.02) = 88.229% kept HB2 SER 21 - HN PHE 28 15.96 +/- 0.53 9.613% * 27.4750% (0.90 0.02 0.02) = 9.005% HA VAL 65 - HN PHE 28 19.82 +/- 0.37 2.540% * 30.3646% (0.99 0.02 0.02) = 2.630% HA MET 101 - HN PHE 28 28.14 +/- 1.40 0.319% * 12.5947% (0.41 0.02 0.02) = 0.137% Distance limit 5.50 A violated in 20 structures by 5.39 A, eliminated. Peak unassigned. Peak 1004 (3.00, 8.03, 122.00 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 0.0135, residual support = 0.0135: QE LYS+ 11 - HN PHE 28 7.92 +/- 1.17 64.967% * 8.7981% (0.41 0.02 0.02) = 67.598% kept HE2 LYS+ 60 - HN PHE 28 9.28 +/- 1.29 29.680% * 6.6053% (0.31 0.02 0.02) = 23.185% HA ARG+ 88 - HN PHE 28 13.19 +/- 1.30 3.999% * 12.9802% (0.61 0.02 0.02) = 6.139% QE LYS+ 20 - HN PHE 28 17.25 +/- 0.32 0.668% * 20.6533% (0.97 0.02 0.02) = 1.633% HB2 TYR 97 - HN PHE 28 18.94 +/- 0.58 0.390% * 21.3533% (1.00 0.02 0.02) = 0.986% QE LYS+ 72 - HN PHE 28 21.09 +/- 0.50 0.203% * 10.4169% (0.49 0.02 0.02) = 0.250% HB3 ASN 69 - HN PHE 28 23.87 +/- 0.64 0.092% * 19.1929% (0.90 0.02 0.02) = 0.209% Distance limit 5.50 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 1005 (2.78, 8.03, 122.00 ppm): 6 chemical-shift based assignments, quality = 0.154, support = 4.3, residual support = 55.8: O HB2 PHE 28 - HN PHE 28 2.27 +/- 0.16 92.635% * 92.0613% (0.15 4.30 55.86) = 99.947% kept O HB3 PHE 28 - HN PHE 28 3.47 +/- 0.13 7.360% * 0.6181% (0.22 0.02 55.86) = 0.053% HB3 PHE 92 - HN PHE 28 13.25 +/- 0.45 0.003% * 1.4606% (0.53 0.02 0.02) = 0.000% HB2 TYR 81 - HN PHE 28 15.59 +/- 0.78 0.001% * 2.5627% (0.92 0.02 0.02) = 0.000% HB3 TYR 93 - HN PHE 28 15.13 +/- 0.71 0.001% * 0.6181% (0.22 0.02 0.02) = 0.000% HB2 ASP- 73 - HN PHE 28 23.89 +/- 0.57 0.000% * 2.6792% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1006 (2.25, 8.03, 122.00 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.63, residual support = 21.1: HB2 PRO 25 - HN PHE 28 4.84 +/- 0.19 98.949% * 98.4251% (0.49 5.63 21.11) = 99.994% kept HB3 GLN 8 - HN PHE 28 11.24 +/- 0.48 0.649% * 0.6791% (0.95 0.02 0.02) = 0.005% HG2 GLN 83 - HN PHE 28 14.52 +/- 0.87 0.149% * 0.5486% (0.76 0.02 0.02) = 0.001% HB VAL 40 - HN PHE 28 13.64 +/- 1.04 0.229% * 0.2216% (0.31 0.02 0.02) = 0.001% QG GLU- 16 - HN PHE 28 19.65 +/- 1.19 0.024% * 0.1257% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1007 (1.72, 8.03, 122.00 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 5.12, residual support = 21.1: HB3 PRO 25 - HN PHE 28 3.17 +/- 0.22 93.768% * 97.1861% (0.57 5.12 21.11) = 99.981% kept QB GLU- 30 - HN PHE 28 5.42 +/- 0.17 3.923% * 0.3262% (0.49 0.02 0.02) = 0.014% HG LEU 26 - HN PHE 28 6.22 +/- 0.47 2.078% * 0.2068% (0.31 0.02 12.41) = 0.005% QD LYS+ 60 - HN PHE 28 9.51 +/- 0.90 0.167% * 0.1671% (0.25 0.02 0.02) = 0.000% HB2 GLU- 23 - HN PHE 28 11.57 +/- 0.12 0.042% * 0.5121% (0.76 0.02 0.02) = 0.000% HG12 ILE 38 - HN PHE 28 13.63 +/- 0.25 0.016% * 0.6569% (0.98 0.02 0.02) = 0.000% HB ILE 14 - HN PHE 28 16.83 +/- 0.76 0.005% * 0.3262% (0.49 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN PHE 28 27.51 +/- 0.48 0.000% * 0.6186% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1008 (1.52, 8.03, 122.00 ppm): 3 chemical-shift based assignments, quality = 0.222, support = 2.37, residual support = 21.1: HG3 PRO 25 - HN PHE 28 4.95 +/- 0.19 96.798% * 95.6357% (0.22 2.37 21.11) = 99.888% kept HG2 GLU- 23 - HN PHE 28 8.75 +/- 0.12 3.196% * 3.2469% (0.90 0.02 0.02) = 0.112% HG2 LYS+ 72 - HN PHE 28 25.21 +/- 0.26 0.006% * 1.1174% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1009 (0.89, 8.03, 122.00 ppm): 3 chemical-shift based assignments, quality = 0.241, support = 4.16, residual support = 8.76: QD1 LEU 26 - HN PHE 28 5.07 +/- 0.12 79.764% * 37.1729% (0.34 5.90 12.41) = 70.555% kept QD2 LEU 26 - HN PHE 28 6.42 +/- 0.26 19.787% * 62.5311% (1.00 3.38 12.41) = 29.442% QD1 ILE 85 - HN PHE 28 12.53 +/- 1.24 0.449% * 0.2960% (0.80 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1010 (0.61, 8.03, 122.00 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.79, residual support = 19.8: QG2 ILE 24 - HN PHE 28 4.00 +/- 0.18 99.842% * 98.9187% (1.00 3.79 19.78) = 99.999% kept QD1 LEU 42 - HN PHE 28 13.87 +/- 0.49 0.062% * 0.4825% (0.92 0.02 0.02) = 0.000% QD1 ILE 96 - HN PHE 28 16.11 +/- 0.48 0.025% * 0.4534% (0.87 0.02 0.02) = 0.000% HB2 LEU 22 - HN PHE 28 13.50 +/- 0.68 0.071% * 0.1453% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1011 (8.05, 7.56, 114.74 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 5.06, residual support = 14.5: T HN PHE 28 - HN ASN 29 2.22 +/- 0.04 99.991% * 97.6223% (0.41 5.06 14.51) = 100.000% kept T HN MET 54 - HN ASN 29 11.92 +/- 0.35 0.004% * 0.5693% (0.61 0.02 0.02) = 0.000% HN ASP- 87 - HN ASN 29 15.51 +/- 1.23 0.001% * 0.6815% (0.73 0.02 0.02) = 0.000% HN ASP- 89 - HN ASN 29 14.19 +/- 1.31 0.002% * 0.1857% (0.20 0.02 0.02) = 0.000% HN LEU 22 - HN ASN 29 13.57 +/- 0.22 0.002% * 0.1270% (0.14 0.02 0.02) = 0.000% HN ARG+ 48 - HN ASN 29 27.02 +/- 0.55 0.000% * 0.8141% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1012 (7.10, 7.56, 114.74 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.39, residual support = 14.5: QD PHE 28 - HN ASN 29 3.65 +/- 0.61 99.744% * 99.3786% (0.95 4.39 14.51) = 100.000% kept QD PHE 92 - HN ASN 29 10.33 +/- 0.40 0.255% * 0.1476% (0.31 0.02 0.02) = 0.000% HD22 ASN 69 - HN ASN 29 24.79 +/- 1.12 0.001% * 0.4739% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.35, 7.56, 114.74 ppm): 6 chemical-shift based assignments, quality = 0.832, support = 0.0172, residual support = 0.0172: HA PRO 33 - HN ASN 29 9.97 +/- 0.17 73.625% * 23.8601% (0.97 0.02 0.02) = 86.161% kept HA ILE 38 - HN ASN 29 15.24 +/- 0.19 5.788% * 15.9939% (0.65 0.02 0.02) = 4.540% HB THR 4 - HN ASN 29 14.76 +/- 3.07 12.934% * 6.8741% (0.28 0.02 0.02) = 4.361% HA THR 4 - HN ASN 29 15.30 +/- 1.72 6.360% * 11.0844% (0.45 0.02 0.02) = 3.458% HA ILE 14 - HN ASN 29 20.15 +/- 0.51 1.109% * 24.2342% (0.98 0.02 0.02) = 1.319% HA1 GLY 47 - HN ASN 29 27.25 +/- 0.76 0.184% * 17.9531% (0.73 0.02 0.02) = 0.162% Distance limit 5.50 A violated in 20 structures by 4.47 A, eliminated. Peak unassigned. Peak 1014 (4.11, 7.56, 114.74 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 4.8, residual support = 24.4: HA LEU 26 - HN ASN 29 2.75 +/- 0.05 97.831% * 97.3758% (0.61 4.80 24.38) = 99.987% kept HA GLU- 30 - HN ASN 29 5.19 +/- 0.03 2.165% * 0.5583% (0.84 0.02 0.02) = 0.013% HB THR 39 - HN ASN 29 15.80 +/- 0.43 0.003% * 0.6170% (0.92 0.02 0.02) = 0.000% HA ILE 95 - HN ASN 29 20.18 +/- 0.43 0.001% * 0.4853% (0.73 0.02 0.02) = 0.000% QB SER 19 - HN ASN 29 19.67 +/- 0.53 0.001% * 0.4054% (0.61 0.02 0.02) = 0.000% HA GLU- 16 - HN ASN 29 22.28 +/- 0.72 0.000% * 0.5583% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1015 (3.85, 7.56, 114.74 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 3.01, residual support = 11.1: HA2 GLY 27 - HN ASN 29 4.42 +/- 0.04 99.989% * 98.5967% (0.76 3.01 11.13) = 100.000% kept HA GLU- 68 - HN ASN 29 20.45 +/- 0.29 0.010% * 0.6868% (0.80 0.02 0.02) = 0.000% HA MET 101 - HN ASN 29 29.47 +/- 1.42 0.001% * 0.7165% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1016 (2.89, 7.56, 114.74 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 2.48, residual support = 12.3: O QB ASN 29 - HN ASN 29 2.14 +/- 0.10 99.999% * 94.3410% (0.15 2.48 12.28) = 100.000% kept HB2 TYR 93 - HN ASN 29 15.79 +/- 0.72 0.001% * 4.2854% (0.87 0.02 0.02) = 0.000% HB2 ASN 75 - HN ASN 29 25.95 +/- 0.64 0.000% * 1.3736% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1017 (1.73, 7.56, 114.74 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 2.22, residual support = 2.22: HB3 PRO 25 - HN ASN 29 4.85 +/- 0.24 85.912% * 96.5583% (1.00 2.22 2.22) = 99.933% kept HB VAL 61 - HN ASN 29 6.71 +/- 0.24 13.054% * 0.3908% (0.45 0.02 6.00) = 0.061% HG12 ILE 38 - HN ASN 29 12.09 +/- 0.20 0.369% * 0.6329% (0.73 0.02 0.02) = 0.003% HB2 LYS+ 55 - HN ASN 29 13.51 +/- 0.35 0.195% * 0.4243% (0.49 0.02 0.02) = 0.001% HB2 GLU- 23 - HN ASN 29 11.89 +/- 0.26 0.398% * 0.1940% (0.22 0.02 0.02) = 0.001% HB ILE 14 - HN ASN 29 17.71 +/- 0.80 0.038% * 0.8543% (0.98 0.02 0.02) = 0.000% HB ILE 95 - HN ASN 29 18.06 +/- 0.43 0.033% * 0.2173% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN ASN 29 27.70 +/- 0.50 0.003% * 0.7280% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1018 (1.61, 7.56, 114.74 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.72, residual support = 24.4: QB LEU 26 - HN ASN 29 4.12 +/- 0.11 98.870% * 92.2672% (0.25 2.72 24.38) = 99.993% kept HB2 LYS+ 56 - HN ASN 29 8.91 +/- 0.85 1.103% * 0.5376% (0.20 0.02 0.02) = 0.006% HG LEU 43 - HN ASN 29 18.78 +/- 1.07 0.012% * 2.5697% (0.95 0.02 0.02) = 0.000% HB VAL 94 - HN ASN 29 18.69 +/- 0.65 0.012% * 2.3564% (0.87 0.02 0.02) = 0.000% HB ILE 96 - HN ASN 29 23.20 +/- 0.59 0.003% * 2.2690% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1019 (0.90, 7.56, 114.74 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 5.23, residual support = 24.4: QD1 LEU 26 - HN ASN 29 4.86 +/- 0.25 71.810% * 99.6365% (0.90 5.23 24.38) = 99.899% kept QD2 LEU 26 - HN ASN 29 5.73 +/- 0.41 28.010% * 0.2576% (0.61 0.02 24.38) = 0.101% QD1 ILE 85 - HN ASN 29 13.69 +/- 1.20 0.181% * 0.1059% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1020 (6.48, 7.34, 107.31 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 1.0, residual support = 12.3: O T HD22 ASN 29 - HD21 ASN 29 1.73 +/- 0.00 100.000% *100.0000% (0.99 1.00 12.28) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1021 (4.13, 7.34, 107.31 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 1.82, residual support = 24.4: HA LEU 26 - HD21 ASN 29 2.66 +/- 0.49 98.191% * 95.3243% (1.00 1.82 24.38) = 99.995% kept HA PRO 25 - HD21 ASN 29 5.83 +/- 0.57 1.415% * 0.2333% (0.22 0.02 2.22) = 0.004% HA GLU- 30 - HD21 ASN 29 7.17 +/- 0.51 0.387% * 0.2914% (0.28 0.02 0.02) = 0.001% HB THR 39 - HD21 ASN 29 16.39 +/- 0.66 0.003% * 0.8753% (0.83 0.02 0.02) = 0.000% QB SER 19 - HD21 ASN 29 18.10 +/- 0.99 0.002% * 1.0479% (1.00 0.02 0.02) = 0.000% HA GLU- 16 - HD21 ASN 29 20.62 +/- 1.07 0.001% * 0.9674% (0.92 0.02 0.02) = 0.000% HA ILE 95 - HD21 ASN 29 22.16 +/- 0.95 0.000% * 1.0272% (0.98 0.02 0.02) = 0.000% HA SER 19 - HD21 ASN 29 21.06 +/- 0.79 0.001% * 0.2333% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1022 (2.89, 7.34, 107.31 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 1.72, residual support = 12.3: O QB ASN 29 - HD21 ASN 29 2.66 +/- 0.54 99.998% * 92.0535% (0.15 1.72 12.28) = 100.000% kept HB2 TYR 93 - HD21 ASN 29 18.16 +/- 0.98 0.002% * 6.0177% (0.87 0.02 0.02) = 0.000% HB2 ASN 75 - HD21 ASN 29 26.37 +/- 1.01 0.000% * 1.9289% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1023 (0.89, 7.34, 107.31 ppm): 3 chemical-shift based assignments, quality = 0.571, support = 1.43, residual support = 14.0: QD2 LEU 26 - HD21 ASN 29 3.83 +/- 0.62 37.618% * 68.6160% (1.00 2.50 24.38) = 57.215% kept QD1 LEU 26 - HD21 ASN 29 3.45 +/- 0.25 62.376% * 30.9447% (0.34 3.31 24.38) = 42.785% QD1 ILE 85 - HD21 ASN 29 16.31 +/- 1.12 0.006% * 0.4392% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1024 (0.77, 7.34, 107.31 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 1.5, residual support = 6.0: QG2 VAL 61 - HD21 ASN 29 3.05 +/- 0.61 99.941% * 94.3423% (0.41 1.50 6.00) = 99.999% kept HG LEU 22 - HD21 ASN 29 12.07 +/- 1.54 0.052% * 1.0437% (0.34 0.02 0.02) = 0.001% QG2 VAL 71 - HD21 ASN 29 17.54 +/- 0.70 0.004% * 1.6098% (0.52 0.02 0.02) = 0.000% QG2 ILE 96 - HD21 ASN 29 20.14 +/- 0.72 0.002% * 1.8558% (0.61 0.02 0.02) = 0.000% HB2 LEU 76 - HD21 ASN 29 21.06 +/- 0.98 0.001% * 1.1484% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1025 (7.34, 6.48, 107.31 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 1.0, residual support = 12.3: O T HD21 ASN 29 - HD22 ASN 29 1.73 +/- 0.00 100.000% * 98.5695% (0.98 1.00 12.28) = 100.000% kept HE21 GLN 83 - HD22 ASN 29 18.72 +/- 1.17 0.000% * 1.0395% (0.52 0.02 0.02) = 0.000% HN ASN 69 - HD22 ASN 29 20.87 +/- 1.15 0.000% * 0.3910% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1026 (2.89, 6.48, 107.31 ppm): 3 chemical-shift based assignments, quality = 0.151, support = 1.72, residual support = 12.3: O QB ASN 29 - HD22 ASN 29 2.79 +/- 0.52 99.998% * 92.0535% (0.15 1.72 12.28) = 100.000% kept HB2 TYR 93 - HD22 ASN 29 18.42 +/- 1.09 0.002% * 6.0177% (0.85 0.02 0.02) = 0.000% HB2 ASN 75 - HD22 ASN 29 26.76 +/- 1.10 0.000% * 1.9289% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1027 (0.87, 6.48, 107.31 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 2.18, residual support = 24.4: QD2 LEU 26 - HD22 ASN 29 4.10 +/- 0.73 99.887% * 97.3694% (0.59 2.18 24.38) = 99.999% kept QD1 ILE 85 - HD22 ASN 29 16.63 +/- 1.26 0.037% * 1.3901% (0.93 0.02 0.02) = 0.001% QD1 ILE 95 - HD22 ASN 29 16.60 +/- 0.95 0.032% * 0.8320% (0.55 0.02 0.02) = 0.000% QD2 LEU 43 - HD22 ASN 29 15.97 +/- 0.88 0.044% * 0.4086% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1028 (8.06, 7.46, 116.73 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN MET 54 - HN GLU- 30 12.84 +/- 0.25 9.706% * 21.5991% (1.00 0.02 0.02) = 26.394% HN ASP- 89 - HN TYR 31 10.31 +/- 1.30 37.526% * 5.3539% (0.25 0.02 0.02) = 25.294% HN MET 54 - HN TYR 31 11.49 +/- 0.11 18.797% * 7.7768% (0.36 0.02 0.02) = 18.404% HN ASP- 89 - HN GLU- 30 12.86 +/- 1.33 9.340% * 14.8696% (0.69 0.02 0.02) = 17.485% HN LEU 22 - HN GLU- 30 15.76 +/- 0.25 2.836% * 12.2556% (0.57 0.02 0.02) = 4.375% HN ASP- 87 - HN TYR 31 12.38 +/- 1.21 13.499% * 1.7352% (0.08 0.02 0.02) = 2.949% HN ASP- 87 - HN GLU- 30 14.74 +/- 1.27 4.600% * 4.8194% (0.22 0.02 0.02) = 2.791% HN LEU 22 - HN TYR 31 15.30 +/- 0.40 3.428% * 4.4127% (0.20 0.02 0.02) = 1.905% HN ARG+ 48 - HN GLU- 30 27.54 +/- 0.61 0.100% * 19.9828% (0.92 0.02 0.02) = 0.251% HN ARG+ 48 - HN TYR 31 25.28 +/- 0.67 0.168% * 7.1949% (0.33 0.02 0.02) = 0.152% Peak unassigned. Peak 1029 (7.16, 7.46, 116.73 ppm): 8 chemical-shift based assignments, quality = 0.189, support = 5.44, residual support = 26.0: HN PHE 32 - HN TYR 31 2.50 +/- 0.08 94.451% * 94.7367% (0.19 5.44 26.05) = 99.940% kept HN PHE 32 - HN GLU- 30 4.04 +/- 0.10 5.547% * 0.9676% (0.53 0.02 0.02) = 0.060% HZ2 TRP 67 - HN GLU- 30 18.96 +/- 0.42 0.001% * 0.7561% (0.41 0.02 0.02) = 0.000% HD1 TRP 50 - HN GLU- 30 24.02 +/- 0.45 0.000% * 1.7750% (0.97 0.02 0.02) = 0.000% HZ2 TRP 67 - HN TYR 31 18.27 +/- 0.54 0.001% * 0.2722% (0.15 0.02 0.02) = 0.000% QD TYR 45 - HN GLU- 30 21.05 +/- 0.52 0.000% * 0.6274% (0.34 0.02 0.02) = 0.000% HD1 TRP 50 - HN TYR 31 22.15 +/- 0.58 0.000% * 0.6391% (0.35 0.02 0.02) = 0.000% QD TYR 45 - HN TYR 31 19.41 +/- 0.58 0.000% * 0.2259% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1030 (6.72, 7.46, 116.73 ppm): 8 chemical-shift based assignments, quality = 0.189, support = 1.97, residual support = 45.6: QE TYR 31 - HN TYR 31 4.34 +/- 0.18 61.342% * 40.4857% (0.36 3.75 86.97) = 52.469% kept QE TYR 31 - HN GLU- 30 4.72 +/- 0.42 38.625% * 58.2457% (1.00 1.94 10.40) = 47.531% QE TYR 97 - HN GLU- 30 18.10 +/- 0.54 0.012% * 0.2047% (0.34 0.02 0.02) = 0.000% QE TYR 97 - HN TYR 31 17.31 +/- 0.53 0.016% * 0.0737% (0.12 0.02 0.02) = 0.000% HN ASN 74 - HN GLU- 30 25.28 +/- 0.47 0.002% * 0.3158% (0.53 0.02 0.02) = 0.000% HN ASN 74 - HN TYR 31 23.88 +/- 0.56 0.002% * 0.1137% (0.19 0.02 0.02) = 0.000% HD22 ASN 75 - HN GLU- 30 30.45 +/- 0.88 0.001% * 0.4123% (0.69 0.02 0.02) = 0.000% HD22 ASN 75 - HN TYR 31 29.46 +/- 0.87 0.001% * 0.1484% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1031 (6.36, 7.46, 116.73 ppm): 4 chemical-shift based assignments, quality = 0.288, support = 5.88, residual support = 86.9: QD TYR 31 - HN TYR 31 2.15 +/- 0.21 94.568% * 97.7168% (0.29 5.88 86.97) = 99.946% kept QD TYR 31 - HN GLU- 30 3.50 +/- 0.28 5.431% * 0.9231% (0.80 0.02 10.40) = 0.054% HD1 TRP 67 - HN GLU- 30 18.89 +/- 0.40 0.000% * 1.0000% (0.87 0.02 0.02) = 0.000% HD1 TRP 67 - HN TYR 31 18.07 +/- 0.50 0.000% * 0.3601% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1032 (4.79, 7.46, 116.73 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA TYR 81 - HN GLU- 30 20.21 +/- 0.69 12.413% * 40.3374% (0.99 0.02 0.02) = 38.268% HA THR 64 - HN GLU- 30 18.03 +/- 0.29 24.415% * 10.1480% (0.25 0.02 0.02) = 18.935% HA TYR 81 - HN TYR 31 19.91 +/- 0.69 13.566% * 14.5236% (0.36 0.02 0.02) = 15.058% HA TRP 50 - HN GLU- 30 22.46 +/- 0.39 6.529% * 23.0411% (0.57 0.02 0.02) = 11.497% HA THR 64 - HN TYR 31 17.30 +/- 0.34 31.203% * 3.6538% (0.09 0.02 0.02) = 8.713% HA TRP 50 - HN TYR 31 20.33 +/- 0.51 11.875% * 8.2960% (0.20 0.02 0.02) = 7.529% Peak unassigned. Peak 1033 (4.44, 7.46, 116.73 ppm): 16 chemical-shift based assignments, quality = 0.275, support = 6.12, residual support = 87.0: O HA TYR 31 - HN TYR 31 2.94 +/- 0.00 97.048% * 93.7069% (0.28 6.12 86.97) = 99.973% kept HA TYR 31 - HN GLU- 30 5.30 +/- 0.05 2.810% * 0.8499% (0.76 0.02 10.40) = 0.026% HA GLU- 6 - HN GLU- 30 11.92 +/- 0.71 0.023% * 1.0266% (0.92 0.02 0.02) = 0.000% HA GLU- 6 - HN TYR 31 10.17 +/- 0.60 0.061% * 0.3696% (0.33 0.02 0.02) = 0.000% HA VAL 61 - HN GLU- 30 11.40 +/- 0.27 0.029% * 0.4986% (0.45 0.02 0.02) = 0.000% HA VAL 61 - HN TYR 31 11.94 +/- 0.27 0.022% * 0.1795% (0.16 0.02 0.02) = 0.000% HB THR 64 - HN GLU- 30 18.54 +/- 0.35 0.002% * 1.0266% (0.92 0.02 0.02) = 0.000% HA TRP 67 - HN GLU- 30 19.16 +/- 0.40 0.001% * 0.6296% (0.57 0.02 0.02) = 0.000% HB THR 64 - HN TYR 31 17.63 +/- 0.37 0.002% * 0.3696% (0.33 0.02 0.02) = 0.000% HA TRP 67 - HN TYR 31 17.72 +/- 0.50 0.002% * 0.2267% (0.20 0.02 0.02) = 0.000% HA1 GLY 98 - HN GLU- 30 27.78 +/- 0.63 0.000% * 0.4986% (0.45 0.02 0.02) = 0.000% HA ASN 69 - HN GLU- 30 25.73 +/- 0.36 0.000% * 0.1505% (0.14 0.02 0.02) = 0.000% HA1 GLY 98 - HN TYR 31 27.14 +/- 0.60 0.000% * 0.1795% (0.16 0.02 0.02) = 0.000% HA ASN 100 - HN GLU- 30 27.96 +/- 0.95 0.000% * 0.1716% (0.15 0.02 0.02) = 0.000% HA ASN 69 - HN TYR 31 24.33 +/- 0.49 0.000% * 0.0542% (0.05 0.02 0.02) = 0.000% HA ASN 100 - HN TYR 31 27.12 +/- 0.93 0.000% * 0.0618% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.02, 7.48, 116.84 ppm): 10 chemical-shift based assignments, quality = 0.746, support = 0.0149, residual support = 1.12: HA ARG+ 88 - HN TYR 31 9.66 +/- 1.19 56.419% * 19.6105% (1.00 0.02 1.50) = 74.649% kept HE2 LYS+ 60 - HN TYR 31 13.55 +/- 1.20 8.167% * 17.0107% (0.87 0.02 0.02) = 9.373% HA ARG+ 88 - HN GLU- 30 11.92 +/- 1.29 15.640% * 7.0608% (0.36 0.02 0.02) = 7.451% HE2 LYS+ 60 - HN GLU- 30 12.05 +/- 0.90 15.886% * 6.1248% (0.31 0.02 0.02) = 6.565% QE LYS+ 20 - HN TYR 31 18.41 +/- 0.49 1.288% * 8.7920% (0.45 0.02 0.02) = 0.764% HB3 ASN 69 - HN TYR 31 23.56 +/- 0.78 0.330% * 17.0107% (0.87 0.02 0.02) = 0.379% HB2 TYR 97 - HN TYR 31 21.63 +/- 0.59 0.499% * 11.1026% (0.57 0.02 0.02) = 0.374% QE LYS+ 20 - HN GLU- 30 18.84 +/- 0.44 1.136% * 3.1656% (0.16 0.02 0.02) = 0.243% HB2 TYR 97 - HN GLU- 30 22.27 +/- 0.59 0.417% * 3.9975% (0.20 0.02 0.02) = 0.112% HB3 ASN 69 - HN GLU- 30 25.18 +/- 0.71 0.219% * 6.1248% (0.31 0.02 0.02) = 0.090% Distance limit 5.50 A violated in 20 structures by 4.16 A, eliminated. Peak unassigned. Peak 1035 (2.80, 7.48, 116.84 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 4.38, residual support = 86.9: O HB2 TYR 31 - HN TYR 31 2.85 +/- 0.51 89.245% * 94.8013% (0.34 4.38 86.97) = 99.940% kept HB2 PHE 28 - HN TYR 31 5.14 +/- 0.31 4.009% * 0.8210% (0.65 0.02 11.06) = 0.039% HB2 PHE 28 - HN GLU- 30 4.92 +/- 0.13 4.912% * 0.2956% (0.23 0.02 0.02) = 0.017% HB2 TYR 31 - HN GLU- 30 5.45 +/- 0.56 1.803% * 0.1559% (0.12 0.02 10.40) = 0.003% HB3 PHE 92 - HN TYR 31 12.45 +/- 0.61 0.019% * 1.2579% (0.99 0.02 0.02) = 0.000% HB3 PHE 92 - HN GLU- 30 14.36 +/- 0.51 0.008% * 0.4529% (0.36 0.02 0.02) = 0.000% HB2 TYR 81 - HN TYR 31 18.99 +/- 0.73 0.001% * 1.0600% (0.84 0.02 0.02) = 0.000% HB2 TYR 81 - HN GLU- 30 19.27 +/- 0.75 0.001% * 0.3817% (0.30 0.02 0.02) = 0.000% HB2 ASP- 73 - HN TYR 31 24.09 +/- 0.63 0.000% * 0.5690% (0.45 0.02 0.02) = 0.000% HB2 ASP- 73 - HN GLU- 30 25.72 +/- 0.55 0.000% * 0.2049% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1036 (4.10, 7.46, 116.73 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 1.53, residual support = 14.3: O HA GLU- 30 - HN GLU- 30 2.73 +/- 0.03 80.752% * 97.4390% (0.92 1.53 14.35) = 99.896% kept O HA GLU- 30 - HN TYR 31 3.54 +/- 0.04 16.994% * 0.4581% (0.33 0.02 10.40) = 0.099% HA LEU 26 - HN GLU- 30 5.10 +/- 0.15 1.929% * 0.1865% (0.14 0.02 0.02) = 0.005% HA LEU 26 - HN TYR 31 6.91 +/- 0.19 0.311% * 0.0672% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN TYR 31 12.45 +/- 0.53 0.009% * 0.1862% (0.14 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 30 14.97 +/- 0.52 0.003% * 0.5172% (0.38 0.02 0.02) = 0.000% HA ILE 95 - HN GLU- 30 21.32 +/- 0.43 0.000% * 0.2727% (0.20 0.02 0.02) = 0.000% QB SER 19 - HN GLU- 30 21.78 +/- 0.52 0.000% * 0.1865% (0.14 0.02 0.02) = 0.000% HA GLU- 16 - HN GLU- 30 24.87 +/- 0.72 0.000% * 0.3832% (0.28 0.02 0.02) = 0.000% HA ILE 95 - HN TYR 31 19.86 +/- 0.49 0.001% * 0.0982% (0.07 0.02 0.02) = 0.000% QB SER 19 - HN TYR 31 21.47 +/- 0.62 0.000% * 0.0672% (0.05 0.02 0.02) = 0.000% HA GLU- 16 - HN TYR 31 24.94 +/- 0.79 0.000% * 0.1380% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.72, 7.46, 116.73 ppm): 16 chemical-shift based assignments, quality = 0.417, support = 1.54, residual support = 12.3: O QB GLU- 30 - HN GLU- 30 2.21 +/- 0.14 82.421% * 51.9600% (0.49 1.80 14.35) = 85.690% kept QB GLU- 30 - HN TYR 31 2.92 +/- 0.17 17.388% * 41.1258% (0.18 3.95 10.40) = 14.308% HB3 PRO 25 - HN GLU- 30 7.24 +/- 0.22 0.068% * 0.6727% (0.57 0.02 0.02) = 0.001% HG LEU 26 - HN GLU- 30 7.78 +/- 0.47 0.049% * 0.3667% (0.31 0.02 0.02) = 0.000% HG12 ILE 38 - HN TYR 31 8.58 +/- 0.17 0.025% * 0.4194% (0.35 0.02 0.02) = 0.000% HG12 ILE 38 - HN GLU- 30 10.77 +/- 0.24 0.006% * 1.1647% (0.98 0.02 0.02) = 0.000% HB3 PRO 25 - HN TYR 31 8.70 +/- 0.23 0.023% * 0.2422% (0.20 0.02 0.02) = 0.000% HG LEU 26 - HN TYR 31 9.81 +/- 0.58 0.012% * 0.1320% (0.11 0.02 0.02) = 0.000% QD LYS+ 60 - HN GLU- 30 11.68 +/- 0.59 0.004% * 0.2963% (0.25 0.02 0.02) = 0.000% HB2 GLU- 23 - HN GLU- 30 14.57 +/- 0.28 0.001% * 0.9081% (0.76 0.02 0.02) = 0.000% HB2 GLU- 23 - HN TYR 31 15.12 +/- 0.43 0.001% * 0.3270% (0.28 0.02 0.02) = 0.000% QD LYS+ 60 - HN TYR 31 12.89 +/- 0.75 0.002% * 0.1067% (0.09 0.02 0.02) = 0.000% HB ILE 14 - HN GLU- 30 20.32 +/- 0.81 0.000% * 0.5784% (0.49 0.02 0.02) = 0.000% HB ILE 14 - HN TYR 31 20.46 +/- 0.90 0.000% * 0.2082% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN GLU- 30 28.28 +/- 0.54 0.000% * 1.0969% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN TYR 31 26.02 +/- 0.63 0.000% * 0.3949% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.38, 7.46, 116.73 ppm): 10 chemical-shift based assignments, quality = 0.579, support = 0.0129, residual support = 0.0129: QB ALA 2 - HN GLU- 30 8.15 +/- 2.43 39.160% * 24.1387% (0.90 0.02 0.02) = 64.616% kept QB ALA 2 - HN TYR 31 8.00 +/- 2.06 37.374% * 8.6912% (0.32 0.02 0.02) = 22.204% HG2 ARG+ 88 - HN TYR 31 10.82 +/- 0.69 10.736% * 6.2692% (0.23 0.02 1.50) = 4.601% HG2 ARG+ 88 - HN GLU- 30 12.86 +/- 0.73 3.785% * 17.4119% (0.65 0.02 0.02) = 4.505% HB3 LYS+ 60 - HN GLU- 30 13.54 +/- 0.46 2.299% * 14.1609% (0.53 0.02 0.02) = 2.226% QG LYS+ 55 - HN GLU- 30 13.67 +/- 0.48 2.109% * 4.7138% (0.18 0.02 0.02) = 0.680% HB3 LYS+ 60 - HN TYR 31 14.68 +/- 0.43 1.434% * 5.0987% (0.19 0.02 0.02) = 0.500% QG LYS+ 55 - HN TYR 31 13.35 +/- 0.34 2.471% * 1.6972% (0.06 0.02 0.02) = 0.287% HG2 LYS+ 17 - HN GLU- 30 19.05 +/- 0.82 0.313% * 13.1012% (0.49 0.02 0.02) = 0.280% HG2 LYS+ 17 - HN TYR 31 19.00 +/- 0.91 0.319% * 4.7172% (0.18 0.02 0.02) = 0.103% Distance limit 5.50 A violated in 16 structures by 2.75 A, eliminated. Peak unassigned. Peak 1039 (7.52, 7.15, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.66, residual support = 61.7: QD PHE 32 - HN PHE 32 3.90 +/- 0.04 99.925% * 99.4346% (0.28 5.66 61.66) = 100.000% kept HN LYS+ 60 - HN PHE 32 13.01 +/- 0.30 0.074% * 0.2502% (0.20 0.02 0.02) = 0.000% HN LYS+ 80 - HN PHE 32 24.95 +/- 0.58 0.001% * 0.3152% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1040 (6.36, 7.15, 118.42 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.1, residual support = 26.1: QD TYR 31 - HN PHE 32 4.31 +/- 0.51 99.971% * 99.5767% (0.80 5.10 26.05) = 100.000% kept HD1 TRP 67 - HN PHE 32 17.29 +/- 0.41 0.029% * 0.4233% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1041 (5.21, 7.15, 118.42 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.93, residual support = 61.7: O HA PHE 32 - HN PHE 32 2.90 +/- 0.02 100.000% *100.0000% (1.00 5.93 61.66) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.44, 7.15, 118.42 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.92, residual support = 26.1: O HA TYR 31 - HN PHE 32 3.12 +/- 0.03 99.893% * 98.1204% (0.76 4.92 26.05) = 100.000% kept HA GLU- 6 - HN PHE 32 12.03 +/- 0.53 0.032% * 0.4821% (0.92 0.02 0.02) = 0.000% HA VAL 61 - HN PHE 32 10.64 +/- 0.25 0.065% * 0.2342% (0.45 0.02 12.00) = 0.000% HB THR 64 - HN PHE 32 15.84 +/- 0.36 0.006% * 0.4821% (0.92 0.02 0.02) = 0.000% HA TRP 67 - HN PHE 32 16.99 +/- 0.38 0.004% * 0.2957% (0.57 0.02 0.02) = 0.000% HA1 GLY 98 - HN PHE 32 28.41 +/- 0.50 0.000% * 0.2342% (0.45 0.02 0.02) = 0.000% HA ASN 69 - HN PHE 32 23.46 +/- 0.42 0.001% * 0.0707% (0.14 0.02 0.02) = 0.000% HA ASN 100 - HN PHE 32 27.76 +/- 0.85 0.000% * 0.0806% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.14, 7.15, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.522, support = 0.0172, residual support = 0.0172: HA LEU 26 - HN PHE 32 6.96 +/- 0.12 85.629% * 15.6257% (0.61 0.02 0.02) = 86.100% kept HA PRO 25 - HN PHE 32 10.17 +/- 0.15 8.820% * 19.6884% (0.76 0.02 0.02) = 11.175% HB THR 39 - HN PHE 32 11.18 +/- 0.48 5.193% * 7.1629% (0.28 0.02 0.02) = 2.394% QB SER 19 - HN PHE 32 20.73 +/- 0.53 0.124% * 15.6257% (0.61 0.02 0.02) = 0.125% HA ILE 95 - HN PHE 32 20.66 +/- 0.37 0.126% * 12.5399% (0.49 0.02 0.02) = 0.102% HA SER 19 - HN PHE 32 23.41 +/- 0.42 0.060% * 19.6884% (0.76 0.02 0.02) = 0.076% HA GLU- 16 - HN PHE 32 24.39 +/- 0.73 0.047% * 9.6689% (0.38 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 1044 (3.64, 7.15, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.04, residual support = 89.0: HD3 PRO 33 - HN PHE 32 4.74 +/- 0.02 95.523% * 98.2597% (0.28 4.04 89.03) = 99.974% kept HD2 PRO 37 - HN PHE 32 7.93 +/- 0.10 4.385% * 0.5395% (0.31 0.02 0.02) = 0.025% HA2 GLY 58 - HN PHE 32 15.11 +/- 0.38 0.093% * 1.2008% (0.69 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1045 (3.06, 7.15, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.09, residual support = 61.7: O QB PHE 32 - HN PHE 32 1.99 +/- 0.05 99.994% * 99.5190% (0.98 5.09 61.66) = 100.000% kept HB2 PHE 92 - HN PHE 32 11.87 +/- 0.43 0.002% * 0.3578% (0.90 0.02 0.02) = 0.000% HB2 PHE 9 - HN PHE 32 11.02 +/- 0.56 0.004% * 0.1232% (0.31 0.02 1.50) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1046 (2.87, 7.15, 118.42 ppm): 2 chemical-shift based assignments, quality = 0.283, support = 0.0183, residual support = 0.0183: HB2 TYR 93 - HN PHE 32 15.17 +/- 0.82 96.778% * 26.9816% (0.31 0.02 0.02) = 91.736% kept HB2 ASN 75 - HN PHE 32 26.95 +/- 0.51 3.222% * 73.0184% (0.84 0.02 0.02) = 8.264% Distance limit 5.50 A violated in 20 structures by 9.67 A, eliminated. Peak unassigned. Peak 1047 (1.95, 7.15, 118.42 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.62, residual support = 26.0: HB3 TYR 31 - HN PHE 32 4.34 +/- 0.29 97.592% * 92.8942% (0.18 4.62 26.05) = 99.986% kept QG PRO 37 - HN PHE 32 8.25 +/- 0.06 2.193% * 0.4546% (0.20 0.02 0.02) = 0.011% HB3 ARG+ 53 - HN PHE 32 12.84 +/- 0.93 0.177% * 1.0298% (0.45 0.02 0.02) = 0.002% HB3 GLN 83 - HN PHE 32 17.89 +/- 0.69 0.022% * 2.2168% (0.97 0.02 0.02) = 0.001% HB VAL 65 - HN PHE 32 19.02 +/- 0.64 0.015% * 1.4860% (0.65 0.02 0.02) = 0.000% HB3 GLU- 77 - HN PHE 32 26.93 +/- 0.48 0.002% * 1.9186% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.75, 7.15, 118.42 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 61 - HN PHE 32 8.89 +/- 0.30 16.281% * 17.1035% (0.97 0.02 12.00) = 41.108% HG12 ILE 38 - HN PHE 32 6.96 +/- 0.23 69.326% * 3.5073% (0.20 0.02 0.02) = 35.895% HB3 PRO 25 - HN PHE 32 9.77 +/- 0.19 9.210% * 11.4648% (0.65 0.02 0.02) = 15.587% HB2 LYS+ 55 - HN PHE 32 12.77 +/- 0.25 1.852% * 17.3717% (0.98 0.02 0.02) = 4.750% HG3 ARG+ 53 - HN PHE 32 13.65 +/- 0.89 1.323% * 5.4700% (0.31 0.02 0.02) = 1.069% HD2 LYS+ 55 - HN PHE 32 13.37 +/- 0.46 1.436% * 3.9457% (0.22 0.02 0.02) = 0.837% HB ILE 95 - HN PHE 32 18.87 +/- 0.39 0.177% * 14.1911% (0.80 0.02 0.02) = 0.371% HB ILE 14 - HN PHE 32 20.40 +/- 0.82 0.113% * 12.8692% (0.73 0.02 0.02) = 0.214% HG LEU 82 - HN PHE 32 18.85 +/- 0.55 0.179% * 3.1038% (0.18 0.02 0.02) = 0.082% HB3 LYS+ 20 - HN PHE 32 21.74 +/- 0.32 0.076% * 6.0453% (0.34 0.02 0.02) = 0.067% HB2 ARG+ 48 - HN PHE 32 25.68 +/- 0.52 0.028% * 4.9275% (0.28 0.02 0.02) = 0.020% Peak unassigned. Peak 1055 (4.87, 7.99, 119.63 ppm): 2 chemical-shift based assignments, quality = 0.673, support = 0.0146, residual support = 0.0146: HA ASP- 78 - HN ALA 34 26.39 +/- 0.62 62.230% * 61.9845% (0.92 0.02 0.02) = 72.874% kept HA TYR 97 - HN ALA 34 28.68 +/- 0.42 37.770% * 38.0155% (0.57 0.02 0.02) = 27.126% Distance limit 5.50 A violated in 20 structures by 20.89 A, eliminated. Peak unassigned. Peak 1056 (4.66, 7.99, 119.63 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 16.2: HA PRO 37 - HN ALA 34 4.15 +/- 0.15 99.978% * 90.2102% (0.45 0.75 16.23) = 99.999% kept HA ASP- 3 - HN ALA 34 18.76 +/- 2.50 0.018% * 2.4056% (0.45 0.02 0.02) = 0.000% HA ILE 96 - HN ALA 34 25.42 +/- 0.42 0.002% * 5.1783% (0.97 0.02 0.02) = 0.000% HA GLU- 77 - HN ALA 34 25.75 +/- 0.46 0.002% * 2.2059% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1057 (3.52, 7.99, 119.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 2.0, residual support = 16.2: HD3 PRO 37 - HN ALA 34 4.38 +/- 0.16 99.833% * 96.9686% (0.99 2.00 16.23) = 99.999% kept HA GLU- 23 - HN ALA 34 13.34 +/- 0.37 0.134% * 0.5934% (0.61 0.02 0.02) = 0.001% QB SER 49 - HN ALA 34 17.49 +/- 0.38 0.026% * 0.9442% (0.97 0.02 0.02) = 0.000% QB SER 15 - HN ALA 34 23.52 +/- 0.30 0.004% * 0.7834% (0.80 0.02 0.02) = 0.000% HA LEU 76 - HN ALA 34 24.75 +/- 0.53 0.003% * 0.7104% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1058 (2.38, 7.99, 119.63 ppm): 5 chemical-shift based assignments, quality = 0.428, support = 0.133, residual support = 0.0826: HE3 LYS+ 56 - HN ALA 34 4.20 +/- 0.40 77.478% * 25.0065% (0.76 0.24 0.15) = 55.986% kept QG PRO 35 - HN ALA 34 5.21 +/- 0.13 22.451% * 67.8363% (0.28 1.77 7.04) = 44.009% HB3 ASP- 89 - HN ALA 34 14.20 +/- 0.53 0.057% * 2.7596% (1.00 0.02 0.02) = 0.005% HB2 GLN 8 - HN ALA 34 19.48 +/- 0.31 0.008% * 2.3938% (0.87 0.02 0.02) = 0.001% HG3 GLU- 68 - HN ALA 34 20.46 +/- 0.50 0.006% * 2.0039% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1059 (2.04, 7.99, 119.63 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 3.76, residual support = 8.72: HG2 PRO 33 - HN ALA 34 2.98 +/- 0.23 99.661% * 94.2102% (0.25 3.76 8.72) = 99.998% kept HB ILE 38 - HN ALA 34 9.18 +/- 0.38 0.133% * 1.2178% (0.61 0.02 0.02) = 0.002% HB2 ARG+ 53 - HN ALA 34 8.92 +/- 0.89 0.191% * 0.2717% (0.14 0.02 0.02) = 0.001% HB VAL 52 - HN ALA 34 13.78 +/- 0.91 0.012% * 0.7536% (0.38 0.02 0.02) = 0.000% QG PRO 12 - HN ALA 34 20.09 +/- 0.75 0.001% * 1.8007% (0.90 0.02 0.02) = 0.000% HG3 GLN 83 - HN ALA 34 21.66 +/- 0.67 0.001% * 1.2989% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 11 - HN ALA 34 18.19 +/- 0.58 0.002% * 0.4470% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1060 (1.32, 7.99, 119.63 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 1.49, residual support = 5.13: O QB ALA 34 - HN ALA 34 2.46 +/- 0.10 99.977% * 94.1755% (0.57 1.49 5.13) = 100.000% kept HG LEU 63 - HN ALA 34 11.87 +/- 0.55 0.009% * 1.7878% (0.80 0.02 0.02) = 0.000% QG LYS+ 60 - HN ALA 34 13.43 +/- 0.45 0.004% * 1.5336% (0.69 0.02 0.02) = 0.000% QG2 THR 51 - HN ALA 34 11.37 +/- 0.31 0.011% * 0.3910% (0.18 0.02 0.02) = 0.000% HG12 ILE 14 - HN ALA 34 22.70 +/- 1.18 0.000% * 2.1120% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1061 (7.30, 8.44, 124.05 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 1.81, residual support = 3.61: QD PHE 36 - HN PHE 36 4.48 +/- 0.18 99.992% * 99.5851% (0.53 1.81 3.61) = 100.000% kept HE21 GLN 83 - HN PHE 36 21.81 +/- 0.87 0.008% * 0.4149% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1062 (4.88, 8.44, 124.05 ppm): 3 chemical-shift based assignments, quality = 0.27, support = 0.0194, residual support = 0.0194: HA ASP- 89 - HN PHE 36 12.22 +/- 0.63 98.808% * 16.8392% (0.28 0.02 0.02) = 97.239% kept HA TYR 97 - HN PHE 36 29.37 +/- 0.36 0.535% * 60.4302% (1.00 0.02 0.02) = 1.888% HA ASP- 78 - HN PHE 36 28.46 +/- 0.58 0.657% * 22.7306% (0.38 0.02 0.02) = 0.873% Distance limit 5.50 A violated in 20 structures by 6.72 A, eliminated. Peak unassigned. Peak 1063 (4.70, 8.44, 124.05 ppm): 5 chemical-shift based assignments, quality = 0.225, support = 0.813, residual support = 3.44: HA ALA 34 - HN PHE 36 3.66 +/- 0.02 64.167% * 35.1463% (0.45 1.62 6.86) = 50.111% kept HA PRO 37 - HN PHE 36 4.04 +/- 0.02 35.771% * 62.7667% (0.31 4.21 23.70) = 49.888% HA ARG+ 53 - HN PHE 36 11.71 +/- 0.26 0.061% * 0.5863% (0.61 0.02 0.02) = 0.001% HA LYS+ 20 - HN PHE 36 21.60 +/- 0.43 0.002% * 0.5863% (0.61 0.02 0.02) = 0.000% HA HIS 99 - HN PHE 36 33.14 +/- 0.52 0.000% * 0.9144% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1064 (3.58, 8.44, 124.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1065 (3.08, 8.44, 124.05 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 1.46, residual support = 3.38: QB PHE 32 - HN PHE 36 4.86 +/- 0.07 99.771% * 94.7838% (0.49 1.46 3.38) = 99.995% kept HB2 PHE 92 - HN PHE 36 15.07 +/- 0.40 0.114% * 2.3115% (0.87 0.02 0.02) = 0.003% HB2 PHE 9 - HN PHE 36 16.34 +/- 0.48 0.070% * 2.3115% (0.87 0.02 0.02) = 0.002% HB3 TRP 67 - HN PHE 36 17.60 +/- 0.31 0.045% * 0.5933% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.94, 8.44, 124.05 ppm): 8 chemical-shift based assignments, quality = 0.556, support = 0.012, residual support = 0.012: QE LYS+ 55 - HN PHE 36 8.64 +/- 0.75 22.043% * 14.5953% (0.92 0.02 0.02) = 60.226% kept QB ASN 29 - HN PHE 36 6.94 +/- 0.32 74.006% * 2.1398% (0.14 0.02 0.02) = 29.644% HB2 ASP- 89 - HN PHE 36 14.01 +/- 0.85 1.185% * 15.2586% (0.97 0.02 0.02) = 3.385% HD3 ARG+ 88 - HN PHE 36 13.75 +/- 0.66 1.296% * 10.8606% (0.69 0.02 0.02) = 2.636% HB3 PHE 9 - HN PHE 36 15.45 +/- 0.44 0.621% * 15.2586% (0.97 0.02 0.02) = 1.775% HE3 LYS+ 60 - HN PHE 36 15.40 +/- 0.72 0.646% * 14.5953% (0.92 0.02 0.02) = 1.766% QE LYS+ 17 - HN PHE 36 19.23 +/- 0.60 0.166% * 15.8109% (1.00 0.02 0.02) = 0.492% HD3 ARG+ 48 - HN PHE 36 24.85 +/- 0.30 0.035% * 11.4810% (0.73 0.02 0.02) = 0.076% Distance limit 5.50 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 1067 (2.41, 8.44, 124.05 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.91, residual support = 23.7: HB2 PRO 37 - HN PHE 36 5.30 +/- 0.02 99.441% * 99.3136% (0.80 3.91 23.70) = 99.999% kept HB3 ASP- 89 - HN PHE 36 12.93 +/- 0.66 0.496% * 0.0858% (0.14 0.02 0.02) = 0.000% HB2 GLN 8 - HN PHE 36 18.69 +/- 0.38 0.052% * 0.2162% (0.34 0.02 0.02) = 0.000% HA PHE 70 - HN PHE 36 24.13 +/- 0.35 0.011% * 0.3844% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.07, 8.44, 124.05 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.91, residual support = 23.7: HB3 PRO 37 - HN PHE 36 4.34 +/- 0.02 99.116% * 95.9212% (0.49 3.91 23.70) = 99.995% kept HG2 MET 54 - HN PHE 36 10.99 +/- 0.35 0.381% * 0.8064% (0.80 0.02 0.02) = 0.003% QB ARG+ 88 - HN PHE 36 14.24 +/- 0.57 0.082% * 1.0048% (1.00 0.02 0.02) = 0.001% HB2 MET 1 - HN PHE 36 13.99 +/- 3.06 0.400% * 0.1554% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 11 - HN PHE 36 19.59 +/- 0.62 0.012% * 0.9719% (0.97 0.02 0.02) = 0.000% HG3 GLN 83 - HN PHE 36 21.82 +/- 0.68 0.006% * 0.5702% (0.57 0.02 0.02) = 0.000% HB2 GLU- 16 - HN PHE 36 26.20 +/- 0.88 0.002% * 0.5702% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.88, 8.44, 124.05 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB MET 54 - HN PHE 36 9.11 +/- 0.85 83.031% * 2.8671% (0.15 0.02 0.02) = 43.806% HB VAL 7 - HN PHE 36 12.87 +/- 0.30 11.425% * 18.5407% (1.00 0.02 0.02) = 38.978% HB3 GLU- 59 - HN PHE 36 15.68 +/- 0.71 3.484% * 18.5407% (1.00 0.02 0.02) = 11.888% QB PHE 70 - HN PHE 36 19.32 +/- 0.28 0.981% * 17.5778% (0.95 0.02 0.02) = 3.174% HB2 LYS+ 17 - HN PHE 36 22.33 +/- 0.76 0.413% * 16.1185% (0.87 0.02 0.02) = 1.224% QB LYS+ 80 - HN PHE 36 25.90 +/- 0.32 0.169% * 18.5407% (1.00 0.02 0.02) = 0.577% HB VAL 71 - HN PHE 36 23.58 +/- 0.44 0.295% * 3.6774% (0.20 0.02 0.02) = 0.200% QB LYS+ 72 - HN PHE 36 25.12 +/- 0.28 0.202% * 4.1370% (0.22 0.02 0.02) = 0.153% Peak unassigned. Peak 1070 (1.32, 8.44, 124.05 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 3.02, residual support = 6.86: QB ALA 34 - HN PHE 36 3.92 +/- 0.04 99.851% * 97.0430% (0.57 3.02 6.86) = 99.999% kept HG LEU 63 - HN PHE 36 14.35 +/- 0.84 0.044% * 0.9076% (0.80 0.02 0.02) = 0.000% QG LYS+ 60 - HN PHE 36 14.87 +/- 0.46 0.034% * 0.7786% (0.69 0.02 0.02) = 0.000% QG2 THR 51 - HN PHE 36 13.16 +/- 0.18 0.070% * 0.1985% (0.18 0.02 0.02) = 0.000% HG12 ILE 14 - HN PHE 36 24.74 +/- 1.22 0.002% * 1.0722% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1071 (7.50, 8.19, 119.57 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 6.75, residual support = 101.2: T HN THR 39 - HN ILE 38 2.41 +/- 0.10 99.982% * 99.4208% (0.53 6.75 101.18) = 100.000% kept HN TYR 31 - HN ILE 38 10.19 +/- 0.23 0.018% * 0.1728% (0.31 0.02 0.02) = 0.000% HN LYS+ 60 - HN ILE 38 17.49 +/- 0.43 0.001% * 0.4064% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1072 (4.35, 8.19, 119.57 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 5.99, residual support = 237.3: O HA ILE 38 - HN ILE 38 2.81 +/- 0.04 82.986% * 98.2793% (0.65 6.00 237.56) = 99.898% kept HA PRO 33 - HN ILE 38 3.68 +/- 0.12 17.011% * 0.4887% (0.97 0.02 10.37) = 0.102% HA THR 4 - HN ILE 38 18.90 +/- 2.06 0.001% * 0.2270% (0.45 0.02 0.02) = 0.000% HB THR 4 - HN ILE 38 18.80 +/- 2.13 0.001% * 0.1408% (0.28 0.02 0.02) = 0.000% HA1 GLY 47 - HN ILE 38 22.84 +/- 0.69 0.000% * 0.3677% (0.73 0.02 0.02) = 0.000% HA ILE 14 - HN ILE 38 26.05 +/- 0.35 0.000% * 0.4964% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1073 (3.95, 8.19, 119.57 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.02, residual support = 0.02: HB THR 51 - HN ILE 38 12.90 +/- 0.16 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.40 A, eliminated. Peak unassigned. Peak 1074 (2.32, 8.19, 119.57 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 10.4: HB2 PRO 33 - HN ILE 38 4.01 +/- 0.11 99.985% * 99.6719% (1.00 2.96 10.37) = 100.000% kept QG GLU- 59 - HN ILE 38 17.54 +/- 0.68 0.015% * 0.3281% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1075 (2.00, 8.19, 119.57 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 6.0, residual support = 237.5: O HB ILE 38 - HN ILE 38 3.56 +/- 0.32 97.260% * 91.8553% (0.15 6.00 237.56) = 99.969% kept HG2 PRO 33 - HN ILE 38 6.87 +/- 0.10 2.103% * 0.8897% (0.45 0.02 10.37) = 0.021% HB2 ARG+ 53 - HN ILE 38 9.31 +/- 0.76 0.393% * 1.2837% (0.65 0.02 0.02) = 0.006% HG3 MET 54 - HN ILE 38 10.65 +/- 0.83 0.163% * 1.7213% (0.87 0.02 0.02) = 0.003% HB3 MET 1 - HN ILE 38 17.15 +/- 2.85 0.022% * 1.9800% (1.00 0.02 0.02) = 0.000% HB VAL 52 - HN ILE 38 12.84 +/- 0.85 0.055% * 0.6125% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 38 20.02 +/- 0.87 0.004% * 1.6575% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1076 (1.72, 8.19, 119.57 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.0, residual support = 237.6: HG12 ILE 38 - HN ILE 38 2.77 +/- 0.39 99.956% * 98.7292% (0.98 6.00 237.56) = 100.000% kept QB GLU- 30 - HN ILE 38 11.16 +/- 0.24 0.033% * 0.1634% (0.49 0.02 0.02) = 0.000% HB3 PRO 25 - HN ILE 38 17.16 +/- 0.28 0.003% * 0.1901% (0.57 0.02 0.02) = 0.000% HB2 GLU- 23 - HN ILE 38 18.76 +/- 0.30 0.001% * 0.2566% (0.76 0.02 0.02) = 0.000% HG LEU 26 - HN ILE 38 16.55 +/- 1.31 0.003% * 0.1036% (0.31 0.02 0.02) = 0.000% QD LYS+ 60 - HN ILE 38 17.03 +/- 0.84 0.003% * 0.0837% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN ILE 38 22.54 +/- 0.48 0.000% * 0.3099% (0.92 0.02 0.02) = 0.000% HB ILE 14 - HN ILE 38 23.72 +/- 0.76 0.000% * 0.1634% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.38, 8.19, 119.57 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB ALA 2 - HN ILE 38 13.56 +/- 2.31 19.600% * 32.8300% (0.90 0.02 0.02) = 47.146% QG LYS+ 55 - HN ILE 38 10.37 +/- 0.36 67.557% * 6.4110% (0.18 0.02 0.02) = 31.734% HG2 ARG+ 88 - HN ILE 38 14.39 +/- 0.83 9.545% * 23.6811% (0.65 0.02 0.02) = 16.562% HB3 LYS+ 60 - HN ILE 38 18.15 +/- 0.39 2.391% * 19.2596% (0.53 0.02 0.02) = 3.374% HG2 LYS+ 17 - HN ILE 38 21.49 +/- 0.75 0.907% * 17.8184% (0.49 0.02 0.02) = 1.184% Peak unassigned. Peak 1078 (1.12, 8.19, 119.57 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 6.3, residual support = 237.6: QG2 ILE 38 - HN ILE 38 3.88 +/- 0.10 99.901% * 98.6252% (0.73 6.30 237.56) = 100.000% kept HG3 ARG+ 88 - HN ILE 38 14.55 +/- 0.64 0.038% * 0.4299% (1.00 0.02 0.02) = 0.000% QG2 VAL 65 - HN ILE 38 14.62 +/- 0.52 0.037% * 0.4076% (0.95 0.02 0.02) = 0.000% HB3 LEU 43 - HN ILE 38 16.80 +/- 0.40 0.016% * 0.1074% (0.25 0.02 0.02) = 0.000% HG13 ILE 95 - HN ILE 38 21.23 +/- 0.62 0.004% * 0.1772% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 48 - HN ILE 38 21.80 +/- 0.39 0.003% * 0.1772% (0.41 0.02 0.02) = 0.000% HG13 ILE 14 - HN ILE 38 24.83 +/- 0.86 0.002% * 0.0755% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1079 (1.01, 8.19, 119.57 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 6.21, residual support = 236.9: QD1 ILE 38 - HN ILE 38 4.18 +/- 0.16 42.166% * 98.9116% (0.45 6.23 237.56) = 99.725% kept QG1 VAL 40 - HN ILE 38 3.96 +/- 0.16 57.623% * 0.1970% (0.28 0.02 0.02) = 0.271% QG2 THR 91 - HN ILE 38 10.21 +/- 0.48 0.210% * 0.6944% (0.98 0.02 0.02) = 0.003% HG LEU 76 - HN ILE 38 22.49 +/- 0.85 0.002% * 0.1970% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1080 (8.18, 7.49, 107.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.75, residual support = 101.2: T HN ILE 38 - HN THR 39 2.41 +/- 0.10 99.998% * 99.5450% (0.99 6.75 101.18) = 100.000% kept HN GLU- 6 - HN THR 39 15.73 +/- 0.96 0.001% * 0.1116% (0.38 0.02 0.02) = 0.000% HN SER 21 - HN THR 39 18.84 +/- 0.29 0.000% * 0.2975% (1.00 0.02 0.02) = 0.000% HN SER 19 - HN THR 39 22.60 +/- 0.28 0.000% * 0.0459% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1081 (9.15, 7.49, 107.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (7.00, 7.49, 107.96 ppm): 5 chemical-shift based assignments, quality = 0.64, support = 0.0198, residual support = 0.0198: HE ARG+ 90 - HN THR 39 6.37 +/- 0.34 99.069% * 25.9798% (0.65 0.02 0.02) = 98.963% kept HE3 TRP 67 - HN THR 39 15.02 +/- 0.43 0.597% * 39.8047% (0.99 0.02 0.02) = 0.913% HZ2 TRP 50 - HN THR 39 20.42 +/- 0.31 0.095% * 18.0050% (0.45 0.02 0.02) = 0.066% HN PHE 70 - HN THR 39 17.59 +/- 0.29 0.232% * 6.1965% (0.15 0.02 0.02) = 0.055% HD2 HIS 99 - HN THR 39 31.68 +/- 1.37 0.007% * 10.0140% (0.25 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 1083 (5.25, 7.49, 107.96 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 7.42, residual support = 49.3: O HA THR 39 - HN THR 39 2.80 +/- 0.02 98.264% * 99.3104% (0.97 7.43 49.32) = 99.997% kept HA ARG+ 90 - HN THR 39 5.58 +/- 0.37 1.702% * 0.1793% (0.65 0.02 0.02) = 0.003% HA VAL 52 - HN THR 39 11.23 +/- 0.22 0.024% * 0.1349% (0.49 0.02 0.02) = 0.000% HA TYR 93 - HN THR 39 13.92 +/- 0.38 0.007% * 0.1349% (0.49 0.02 0.02) = 0.000% HA PHE 62 - HN THR 39 15.36 +/- 0.27 0.004% * 0.2404% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1084 (4.34, 7.49, 107.96 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 6.75, residual support = 101.2: O HA ILE 38 - HN THR 39 3.64 +/- 0.00 87.590% * 98.9023% (1.00 6.75 101.18) = 99.981% kept HA PRO 33 - HN THR 39 5.05 +/- 0.08 12.386% * 0.1316% (0.45 0.02 7.09) = 0.019% HA THR 4 - HN THR 39 17.78 +/- 2.20 0.009% * 0.2833% (0.97 0.02 0.02) = 0.000% HB THR 4 - HN THR 39 17.78 +/- 2.15 0.010% * 0.2452% (0.84 0.02 0.02) = 0.000% HA ASP- 73 - HN THR 39 23.56 +/- 0.32 0.001% * 0.1662% (0.57 0.02 0.02) = 0.000% HA ILE 14 - HN THR 39 25.29 +/- 0.34 0.001% * 0.2132% (0.73 0.02 0.02) = 0.000% HA1 GLY 47 - HN THR 39 20.61 +/- 0.70 0.003% * 0.0581% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1085 (2.32, 7.49, 107.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.57, residual support = 7.09: HB2 PRO 33 - HN THR 39 5.24 +/- 0.06 99.947% * 99.6228% (1.00 2.57 7.09) = 100.000% kept QG GLU- 59 - HN THR 39 18.48 +/- 0.61 0.053% * 0.3772% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.01, 7.49, 107.96 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 6.75, residual support = 101.2: HB ILE 38 - HN THR 39 2.59 +/- 0.23 99.759% * 97.6125% (0.61 6.75 101.18) = 99.999% kept HG2 PRO 33 - HN THR 39 7.88 +/- 0.09 0.142% * 0.4509% (0.95 0.02 7.09) = 0.001% HB2 ARG+ 53 - HN THR 39 9.49 +/- 0.68 0.051% * 0.4767% (1.00 0.02 0.02) = 0.000% HG3 MET 54 - HN THR 39 10.50 +/- 0.97 0.028% * 0.4400% (0.92 0.02 0.02) = 0.000% HB VAL 52 - HN THR 39 11.78 +/- 0.88 0.015% * 0.3982% (0.84 0.02 0.02) = 0.000% HB3 MET 1 - HN THR 39 17.28 +/- 2.84 0.003% * 0.3274% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN THR 39 19.68 +/- 0.82 0.001% * 0.1471% (0.31 0.02 0.02) = 0.000% QG PRO 12 - HN THR 39 21.11 +/- 0.52 0.000% * 0.1471% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.75, 7.49, 107.96 ppm): 11 chemical-shift based assignments, quality = 0.198, support = 6.75, residual support = 101.2: HG12 ILE 38 - HN THR 39 2.88 +/- 0.83 99.489% * 92.4651% (0.20 6.75 101.18) = 99.997% kept HG3 ARG+ 53 - HN THR 39 8.98 +/- 0.74 0.392% * 0.4271% (0.31 0.02 0.02) = 0.002% HB2 LYS+ 55 - HN THR 39 13.18 +/- 0.46 0.032% * 1.3565% (0.98 0.02 0.02) = 0.000% HB VAL 61 - HN THR 39 14.01 +/- 0.38 0.020% * 1.3356% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 55 - HN THR 39 12.04 +/- 0.56 0.050% * 0.3081% (0.22 0.02 0.02) = 0.000% HB3 PRO 25 - HN THR 39 16.85 +/- 0.25 0.007% * 0.8953% (0.65 0.02 0.02) = 0.000% HB ILE 95 - HN THR 39 19.58 +/- 0.47 0.003% * 1.1082% (0.80 0.02 0.02) = 0.000% HB ILE 14 - HN THR 39 23.11 +/- 0.77 0.001% * 1.0049% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 39 20.77 +/- 0.49 0.002% * 0.4721% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN THR 39 20.60 +/- 0.49 0.002% * 0.3848% (0.28 0.02 0.02) = 0.000% HG LEU 82 - HN THR 39 20.65 +/- 0.50 0.002% * 0.2424% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1088 (1.41, 7.49, 107.96 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 6.75, residual support = 101.2: HG13 ILE 38 - HN THR 39 3.93 +/- 0.70 99.731% * 99.5419% (0.90 6.75 101.18) = 100.000% kept QB ALA 2 - HN THR 39 13.19 +/- 2.31 0.179% * 0.1015% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 39 13.95 +/- 0.37 0.074% * 0.0576% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN THR 39 18.72 +/- 0.40 0.012% * 0.2258% (0.69 0.02 0.02) = 0.000% HB3 ASN 74 - HN THR 39 22.51 +/- 0.93 0.004% * 0.0732% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1089 (1.14, 7.49, 107.96 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 7.31, residual support = 101.2: QG2 ILE 38 - HN THR 39 3.85 +/- 0.32 99.831% * 96.2992% (0.22 7.31 101.18) = 99.999% kept HG3 ARG+ 88 - HN THR 39 12.93 +/- 0.78 0.085% * 0.7173% (0.61 0.02 0.02) = 0.001% QG2 VAL 65 - HN THR 39 14.32 +/- 0.56 0.042% * 0.9879% (0.84 0.02 0.02) = 0.000% HB3 LEU 43 - HN THR 39 14.60 +/- 0.40 0.037% * 0.9039% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 48 - HN THR 39 19.98 +/- 0.42 0.006% * 1.0918% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1090 (0.99, 7.49, 107.96 ppm): 6 chemical-shift based assignments, quality = 0.685, support = 5.19, residual support = 71.8: QD1 ILE 38 - HN THR 39 3.35 +/- 0.58 45.397% * 74.2146% (0.97 7.31 101.18) = 70.999% kept QG1 VAL 40 - HN THR 39 3.17 +/- 0.13 54.344% * 25.3234% (0.84 2.88 28.94) = 29.001% QG2 THR 91 - HN THR 39 8.26 +/- 0.44 0.200% * 0.1023% (0.49 0.02 0.02) = 0.000% QG2 THR 64 - HN THR 39 10.30 +/- 0.41 0.050% * 0.1190% (0.57 0.02 0.02) = 0.000% QG2 ILE 85 - HN THR 39 13.94 +/- 0.67 0.009% * 0.0649% (0.31 0.02 0.02) = 0.000% HG LEU 76 - HN THR 39 21.03 +/- 0.80 0.001% * 0.1756% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1091 (9.63, 9.11, 112.56 ppm): 3 chemical-shift based assignments, quality = 0.92, support = 0.0199, residual support = 1.52: T HN VAL 52 - HN VAL 40 5.65 +/- 0.15 99.056% * 55.4624% (0.92 0.02 1.53) = 99.613% kept HN ILE 85 - HN VAL 40 13.80 +/- 0.50 0.486% * 34.0155% (0.57 0.02 0.02) = 0.300% HN TYR 86 - HN VAL 40 14.11 +/- 1.11 0.459% * 10.5221% (0.18 0.02 0.02) = 0.088% Distance limit 5.50 A violated in 14 structures by 0.17 A, eliminated. Peak unassigned. Peak 1092 (8.92, 9.11, 112.56 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.38, residual support = 33.1: T HN ASP- 41 - HN VAL 40 4.16 +/- 0.05 99.701% * 99.0044% (0.92 4.38 33.10) = 99.999% kept HN VAL 65 - HN VAL 40 12.00 +/- 0.47 0.179% * 0.4887% (1.00 0.02 0.02) = 0.001% HN LEU 63 - HN VAL 40 12.85 +/- 0.31 0.117% * 0.1512% (0.31 0.02 0.02) = 0.000% T HN GLU- 16 - HN VAL 40 23.43 +/- 0.38 0.003% * 0.3557% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1093 (8.08, 9.11, 112.56 ppm): 4 chemical-shift based assignments, quality = 0.602, support = 0.0186, residual support = 0.427: T HN MET 54 - HN VAL 40 6.37 +/- 0.49 95.228% * 21.4837% (0.65 0.02 0.46) = 93.095% kept HN ASP- 89 - HN VAL 40 11.28 +/- 0.36 3.381% * 32.9160% (0.99 0.02 0.02) = 5.065% HN LEU 22 - HN VAL 40 13.47 +/- 0.29 1.118% * 33.1362% (1.00 0.02 0.02) = 1.686% HN ARG+ 48 - HN VAL 40 17.23 +/- 0.37 0.273% * 12.4641% (0.38 0.02 0.02) = 0.155% Distance limit 5.50 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 1094 (5.37, 9.11, 112.56 ppm): 2 chemical-shift based assignments, quality = 0.772, support = 0.0178, residual support = 0.0178: HA THR 91 - HN VAL 40 5.96 +/- 0.29 88.671% * 50.9443% (0.87 0.02 0.02) = 89.045% kept HA LEU 42 - HN VAL 40 8.43 +/- 0.09 11.329% * 49.0557% (0.84 0.02 2.00) = 10.955% Distance limit 5.50 A violated in 19 structures by 0.46 A, eliminated. Peak unassigned. Peak 1095 (5.25, 9.11, 112.56 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.08, residual support = 28.9: O HA THR 39 - HN VAL 40 2.30 +/- 0.03 99.787% * 98.9950% (0.97 5.08 28.94) = 100.000% kept HA ARG+ 90 - HN VAL 40 7.16 +/- 0.17 0.110% * 0.2613% (0.65 0.02 0.02) = 0.000% HA VAL 52 - HN VAL 40 7.33 +/- 0.22 0.096% * 0.1966% (0.49 0.02 1.53) = 0.000% HA TYR 93 - HN VAL 40 11.84 +/- 0.27 0.005% * 0.1966% (0.49 0.02 0.02) = 0.000% HA PHE 62 - HN VAL 40 14.08 +/- 0.30 0.002% * 0.3504% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1096 (5.11, 9.11, 112.56 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.17, residual support = 76.9: O HA VAL 40 - HN VAL 40 2.90 +/- 0.01 99.996% * 99.4801% (0.87 5.17 76.89) = 100.000% kept HA GLN 83 - HN VAL 40 17.05 +/- 0.40 0.002% * 0.4423% (1.00 0.02 0.02) = 0.000% HA LYS+ 11 - HN VAL 40 19.03 +/- 0.61 0.001% * 0.0776% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1097 (4.79, 9.11, 112.56 ppm): 3 chemical-shift based assignments, quality = 0.472, support = 0.0167, residual support = 0.0167: HA TRP 50 - HN VAL 40 10.51 +/- 0.20 70.755% * 31.3371% (0.57 0.02 0.02) = 83.354% kept HA THR 64 - HN VAL 40 12.27 +/- 0.35 28.291% * 13.8019% (0.25 0.02 0.02) = 14.679% HA TYR 81 - HN VAL 40 21.55 +/- 0.37 0.954% * 54.8610% (0.99 0.02 0.02) = 1.967% Distance limit 5.50 A violated in 20 structures by 5.01 A, eliminated. Peak unassigned. Peak 1098 (4.13, 9.11, 112.56 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.44, residual support = 28.9: HB THR 39 - HN VAL 40 4.03 +/- 0.43 99.865% * 96.8797% (0.84 3.44 28.94) = 99.999% kept HA LEU 26 - HN VAL 40 15.90 +/- 0.32 0.030% * 0.6744% (1.00 0.02 0.02) = 0.000% HA GLU- 30 - HN VAL 40 14.58 +/- 0.40 0.051% * 0.1875% (0.28 0.02 0.02) = 0.000% HA ILE 95 - HN VAL 40 18.33 +/- 0.26 0.013% * 0.6611% (0.98 0.02 0.02) = 0.000% QB SER 19 - HN VAL 40 18.36 +/- 0.40 0.013% * 0.6744% (1.00 0.02 0.02) = 0.000% HA PRO 25 - HN VAL 40 17.39 +/- 0.24 0.018% * 0.1502% (0.22 0.02 0.02) = 0.000% HA GLU- 16 - HN VAL 40 23.49 +/- 0.60 0.003% * 0.6226% (0.92 0.02 0.02) = 0.000% HA SER 19 - HN VAL 40 20.09 +/- 0.57 0.008% * 0.1502% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1099 (2.26, 9.11, 112.56 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.58, residual support = 76.9: O HB VAL 40 - HN VAL 40 3.08 +/- 0.56 99.987% * 98.9724% (0.87 4.58 76.89) = 100.000% kept HG2 GLN 83 - HN VAL 40 18.31 +/- 1.01 0.004% * 0.4807% (0.97 0.02 0.02) = 0.000% HB3 GLN 8 - HN VAL 40 16.21 +/- 0.55 0.008% * 0.2048% (0.41 0.02 0.02) = 0.000% QG GLU- 16 - HN VAL 40 22.64 +/- 0.87 0.001% * 0.3422% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1100 (2.03, 9.11, 112.56 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 0.0105, residual support = 0.0105: HB ILE 38 - HN VAL 40 6.45 +/- 0.11 42.943% * 20.3975% (1.00 0.02 0.02) = 52.718% kept HB2 ARG+ 53 - HN VAL 40 6.83 +/- 0.48 32.156% * 12.3717% (0.61 0.02 1.23) = 23.943% HB VAL 52 - HN VAL 40 8.17 +/- 0.69 12.151% * 18.8293% (0.92 0.02 1.53) = 13.769% HG2 PRO 33 - HN VAL 40 8.71 +/- 0.16 7.103% * 16.3331% (0.80 0.02 18.44) = 6.982% HG3 MET 54 - HN VAL 40 9.46 +/- 0.95 5.440% * 7.6554% (0.38 0.02 0.46) = 2.506% QG PRO 12 - HN VAL 40 20.12 +/- 0.54 0.047% * 17.6934% (0.87 0.02 0.02) = 0.050% HG3 GLN 83 - HN VAL 40 17.82 +/- 0.75 0.100% * 3.1472% (0.15 0.02 0.02) = 0.019% HB3 MET 1 - HN VAL 40 20.97 +/- 2.77 0.060% * 3.5722% (0.18 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 20 structures by 0.95 A, eliminated. Peak unassigned. Peak 1101 (1.75, 9.11, 112.56 ppm): 11 chemical-shift based assignments, quality = 0.228, support = 0.0148, residual support = 0.91: HG3 ARG+ 53 - HN VAL 40 5.82 +/- 0.64 68.154% * 5.4700% (0.31 0.02 1.23) = 73.960% kept HG12 ILE 38 - HN VAL 40 7.05 +/- 0.84 28.380% * 3.5073% (0.20 0.02 0.02) = 19.747% HB2 LYS+ 55 - HN VAL 40 11.89 +/- 0.53 0.917% * 17.3717% (0.98 0.02 0.02) = 3.160% HD2 LYS+ 55 - HN VAL 40 10.62 +/- 0.50 1.824% * 3.9457% (0.22 0.02 0.02) = 1.428% HB VAL 61 - HN VAL 40 14.25 +/- 0.43 0.299% * 17.1035% (0.97 0.02 0.02) = 1.015% HB ILE 95 - HN VAL 40 18.06 +/- 0.35 0.071% * 14.1911% (0.80 0.02 0.02) = 0.200% HB3 PRO 25 - HN VAL 40 17.80 +/- 0.33 0.078% * 11.4648% (0.65 0.02 0.02) = 0.177% HB3 LYS+ 20 - HN VAL 40 17.49 +/- 0.60 0.087% * 6.0453% (0.34 0.02 0.02) = 0.104% HB2 ARG+ 48 - HN VAL 40 17.07 +/- 0.45 0.101% * 4.9275% (0.28 0.02 0.02) = 0.099% HB ILE 14 - HN VAL 40 21.12 +/- 0.81 0.028% * 12.8692% (0.73 0.02 0.02) = 0.073% HG LEU 82 - HN VAL 40 18.61 +/- 0.46 0.060% * 3.1038% (0.18 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 11 structures by 0.41 A, eliminated. Peak unassigned. Peak 1102 (1.18, 9.11, 112.56 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.79, residual support = 28.9: QG2 THR 39 - HN VAL 40 2.76 +/- 0.67 99.012% * 98.0962% (0.98 3.79 28.94) = 99.996% kept QE MET 54 - HN VAL 40 7.46 +/- 0.29 0.666% * 0.4732% (0.90 0.02 0.46) = 0.003% HB3 LEU 42 - HN VAL 40 8.77 +/- 0.35 0.225% * 0.1467% (0.28 0.02 2.00) = 0.000% HD3 LYS+ 56 - HN VAL 40 12.10 +/- 1.01 0.033% * 0.3200% (0.61 0.02 0.02) = 0.000% QG1 VAL 65 - HN VAL 40 11.36 +/- 0.75 0.057% * 0.0924% (0.18 0.02 0.02) = 0.000% QG2 THR 4 - HN VAL 40 17.65 +/- 1.67 0.004% * 0.5092% (0.97 0.02 0.02) = 0.000% HG3 GLU- 23 - HN VAL 40 18.30 +/- 0.34 0.003% * 0.3624% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1103 (0.98, 9.11, 112.56 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.94, residual support = 76.9: QG1 VAL 40 - HN VAL 40 3.00 +/- 0.28 98.704% * 98.6156% (0.95 5.94 76.89) = 99.996% kept QD1 ILE 38 - HN VAL 40 6.65 +/- 0.70 1.037% * 0.2809% (0.80 0.02 0.02) = 0.003% QG2 THR 64 - HN VAL 40 8.51 +/- 0.38 0.218% * 0.3477% (0.99 0.02 0.02) = 0.001% QG2 ILE 85 - HN VAL 40 13.86 +/- 0.53 0.012% * 0.2930% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN VAL 40 12.20 +/- 0.73 0.025% * 0.0614% (0.18 0.02 0.02) = 0.000% HG LEU 76 - HN VAL 40 18.06 +/- 0.58 0.002% * 0.3319% (0.95 0.02 0.02) = 0.000% QG2 ILE 14 - HN VAL 40 19.07 +/- 0.64 0.002% * 0.0694% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (0.83, 9.11, 112.56 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.75, residual support = 76.9: QG2 VAL 40 - HN VAL 40 3.49 +/- 0.48 97.797% * 99.1308% (0.69 5.75 76.89) = 99.995% kept QD2 LEU 43 - HN VAL 40 6.90 +/- 0.20 2.098% * 0.2063% (0.41 0.02 0.02) = 0.004% HG13 ILE 24 - HN VAL 40 12.53 +/- 0.54 0.058% * 0.1396% (0.28 0.02 0.02) = 0.000% QD1 ILE 95 - HN VAL 40 13.16 +/- 0.28 0.044% * 0.0879% (0.18 0.02 0.02) = 0.000% QD1 ILE 14 - HN VAL 40 20.34 +/- 0.45 0.003% * 0.4354% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1105 (8.94, 9.57, 122.27 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.98, residual support = 43.0: T HN ASP- 41 - HN LEU 42 4.20 +/- 0.12 99.663% * 99.6628% (0.84 5.98 42.98) = 99.999% kept HN VAL 65 - HN LEU 42 10.95 +/- 0.46 0.326% * 0.2582% (0.65 0.02 0.02) = 0.001% T HN GLU- 16 - HN LEU 42 19.10 +/- 0.38 0.011% * 0.0790% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1106 (5.74, 9.57, 122.27 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.37, residual support = 43.0: O HA ASP- 41 - HN LEU 42 2.35 +/- 0.11 100.000% *100.0000% (0.90 5.37 42.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1107 (5.39, 9.57, 122.27 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 9.43, residual support = 221.7: O HA LEU 42 - HN LEU 42 2.92 +/- 0.01 98.359% * 99.7652% (0.28 9.43 221.68) = 99.996% kept HA THR 91 - HN LEU 42 5.83 +/- 0.28 1.641% * 0.2348% (0.31 0.02 5.47) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (3.45, 9.57, 122.27 ppm): 2 chemical-shift based assignments, quality = 0.305, support = 0.0163, residual support = 0.0163: HB2 TRP 50 - HN LEU 42 4.72 +/- 0.18 88.828% * 35.3328% (0.38 0.02 0.02) = 81.289% kept HB2 TRP 67 - HN LEU 42 7.08 +/- 0.91 11.172% * 64.6672% (0.69 0.02 18.02) = 18.711% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1109 (3.26, 9.57, 122.27 ppm): 1 chemical-shift based assignment, quality = 0.223, support = 0.02, residual support = 0.02: HB2 TYR 86 - HN LEU 42 10.77 +/- 2.04 100.000% *100.0000% (0.22 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 5.27 A, eliminated. Peak unassigned. Peak 1110 (2.58, 9.57, 122.27 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 MET 10 - HN LEU 42 14.73 +/- 0.46 22.247% * 17.1854% (0.65 0.02 0.02) = 28.102% HE2 LYS+ 56 - HN LEU 42 13.79 +/- 0.72 33.775% * 9.0617% (0.34 0.02 0.02) = 22.497% HB3 PHE 13 - HN LEU 42 15.80 +/- 1.25 15.992% * 15.0402% (0.57 0.02 0.02) = 17.679% HD3 PRO 35 - HN LEU 42 17.04 +/- 0.41 9.310% * 25.1300% (0.95 0.02 0.02) = 17.196% HB3 ASN 100 - HN LEU 42 17.16 +/- 0.40 8.948% * 17.1854% (0.65 0.02 0.02) = 11.303% HB3 TYR 81 - HN LEU 42 17.53 +/- 0.33 7.855% * 4.0989% (0.15 0.02 0.02) = 2.367% HG2 MET 1 - HN LEU 42 25.89 +/- 2.84 0.967% * 8.1994% (0.31 0.02 0.02) = 0.583% HG3 MET 1 - HN LEU 42 25.94 +/- 2.62 0.907% * 4.0989% (0.15 0.02 0.02) = 0.273% Peak unassigned. Peak 1111 (2.17, 9.57, 122.27 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 6.85, residual support = 221.7: O HB2 LEU 42 - HN LEU 42 2.43 +/- 0.19 99.920% * 98.4653% (0.73 6.85 221.68) = 100.000% kept HB2 PHE 84 - HN LEU 42 9.25 +/- 0.90 0.046% * 0.3306% (0.84 0.02 0.02) = 0.000% QB GLU- 68 - HN LEU 42 10.20 +/- 0.31 0.019% * 0.2719% (0.69 0.02 0.02) = 0.000% HB2 LEU 82 - HN LEU 42 11.23 +/- 0.49 0.011% * 0.1927% (0.49 0.02 0.02) = 0.000% QG GLU- 6 - HN LEU 42 15.37 +/- 0.75 0.002% * 0.1927% (0.49 0.02 0.02) = 0.000% QG GLU- 77 - HN LEU 42 16.09 +/- 0.67 0.001% * 0.0987% (0.25 0.02 0.02) = 0.000% HB2 GLU- 77 - HN LEU 42 19.14 +/- 0.39 0.000% * 0.1775% (0.45 0.02 0.02) = 0.000% HB2 MET 101 - HN LEU 42 21.47 +/- 1.59 0.000% * 0.1486% (0.38 0.02 0.02) = 0.000% HB2 GLU- 59 - HN LEU 42 22.98 +/- 0.45 0.000% * 0.1222% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1112 (1.80, 9.57, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.37, residual support = 221.6: HG LEU 42 - HN LEU 42 4.19 +/- 0.41 94.356% * 98.9883% (0.90 6.37 221.68) = 99.982% kept HG2 ARG+ 53 - HN LEU 42 7.24 +/- 0.85 4.877% * 0.3197% (0.92 0.02 0.02) = 0.017% HB3 ARG+ 90 - HN LEU 42 10.59 +/- 0.45 0.411% * 0.0771% (0.22 0.02 0.02) = 0.000% HB ILE 24 - HN LEU 42 12.40 +/- 0.33 0.162% * 0.1181% (0.34 0.02 0.02) = 0.000% HD3 PRO 25 - HN LEU 42 13.98 +/- 0.57 0.080% * 0.2101% (0.61 0.02 0.02) = 0.000% QE MET 10 - HN LEU 42 14.45 +/- 0.64 0.068% * 0.1181% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 17 - HN LEU 42 15.87 +/- 1.24 0.045% * 0.1686% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1113 (1.21, 9.57, 122.27 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.85, residual support = 221.7: O HB3 LEU 42 - HN LEU 42 3.38 +/- 0.19 99.570% * 99.0141% (0.95 6.85 221.68) = 99.999% kept QG1 VAL 65 - HN LEU 42 10.17 +/- 0.55 0.148% * 0.3048% (1.00 0.02 0.02) = 0.000% QE MET 54 - HN LEU 42 9.60 +/- 0.38 0.196% * 0.1042% (0.34 0.02 0.02) = 0.000% HB3 LEU 82 - HN LEU 42 11.58 +/- 0.63 0.073% * 0.1487% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 56 - HN LEU 42 17.35 +/- 0.49 0.006% * 0.2552% (0.84 0.02 0.02) = 0.000% HG3 GLU- 23 - HN LEU 42 16.99 +/- 0.40 0.006% * 0.1730% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1114 (0.61, 9.57, 122.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.71, residual support = 221.7: QD1 LEU 42 - HN LEU 42 3.68 +/- 0.18 99.349% * 99.3126% (0.92 6.71 221.68) = 99.999% kept QG2 ILE 24 - HN LEU 42 10.46 +/- 0.27 0.196% * 0.3200% (1.00 0.02 0.02) = 0.001% QD1 ILE 96 - HN LEU 42 10.34 +/- 0.53 0.214% * 0.2782% (0.87 0.02 0.02) = 0.001% HB2 LEU 22 - HN LEU 42 10.17 +/- 0.49 0.242% * 0.0892% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1115 (0.99, 9.57, 122.27 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.5, residual support = 5.46: QG2 THR 91 - HN LEU 42 5.22 +/- 0.65 76.766% * 96.9018% (0.49 4.51 5.47) = 99.782% kept QG1 VAL 40 - HN LEU 42 6.87 +/- 0.27 18.110% * 0.7372% (0.84 0.02 2.00) = 0.179% QG2 THR 64 - HN LEU 42 9.35 +/- 0.25 2.709% * 0.4997% (0.57 0.02 0.02) = 0.018% QD1 ILE 38 - HN LEU 42 11.13 +/- 0.70 0.916% * 0.8517% (0.97 0.02 0.02) = 0.010% HG LEU 76 - HN LEU 42 11.59 +/- 0.42 0.721% * 0.7372% (0.84 0.02 4.34) = 0.007% QG2 ILE 85 - HN LEU 42 11.48 +/- 0.30 0.778% * 0.2724% (0.31 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 7 structures by 0.12 A, kept. Peak 1116 (0.81, 9.57, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 2.0, residual support = 2.0: QG2 VAL 40 - HN LEU 42 4.49 +/- 0.40 98.060% * 86.6492% (0.18 2.00 2.00) = 99.950% kept HG13 ILE 24 - HN LEU 42 10.95 +/- 0.41 0.539% * 4.1249% (0.84 0.02 0.02) = 0.026% HG LEU 22 - HN LEU 42 10.46 +/- 0.71 0.674% * 1.5242% (0.31 0.02 0.02) = 0.012% HB2 LEU 76 - HN LEU 42 12.28 +/- 0.40 0.268% * 1.3731% (0.28 0.02 4.34) = 0.004% QG2 VAL 61 - HN LEU 42 12.30 +/- 0.30 0.255% * 1.2314% (0.25 0.02 0.02) = 0.004% QD1 ILE 14 - HN LEU 42 16.70 +/- 0.36 0.042% * 4.4289% (0.90 0.02 0.02) = 0.002% QG2 ILE 96 - HN LEU 42 13.40 +/- 0.30 0.161% * 0.6683% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1117 (6.99, 9.57, 122.27 ppm): 5 chemical-shift based assignments, quality = 0.352, support = 0.0134, residual support = 12.1: HE3 TRP 67 - HN LEU 42 6.36 +/- 0.33 70.508% * 18.6294% (0.53 0.02 18.02) = 66.957% kept HN PHE 70 - HN LEU 42 7.80 +/- 0.32 21.149% * 22.9061% (0.65 0.02 0.02) = 24.695% HE ARG+ 90 - HN LEU 42 10.86 +/- 0.64 3.157% * 35.3302% (1.00 0.02 0.02) = 5.686% HH2 TRP 50 - HN LEU 42 10.01 +/- 0.42 4.844% * 9.8450% (0.28 0.02 0.02) = 2.431% QD TYR 97 - HN LEU 42 15.52 +/- 0.21 0.342% * 13.2893% (0.38 0.02 0.02) = 0.231% Distance limit 5.50 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 1118 (7.13, 9.57, 122.27 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.34, residual support = 83.0: QD PHE 92 - HN LEU 42 4.70 +/- 0.42 92.071% * 99.3248% (0.92 6.34 82.97) = 99.992% kept HD1 TRP 50 - HN LEU 42 7.32 +/- 0.18 7.084% * 0.0756% (0.22 0.02 0.02) = 0.006% HZ2 TRP 67 - HN LEU 42 11.37 +/- 0.33 0.494% * 0.2719% (0.80 0.02 18.02) = 0.001% HN PHE 32 - HN LEU 42 14.41 +/- 0.44 0.122% * 0.2333% (0.69 0.02 0.02) = 0.000% QD PHE 28 - HN LEU 42 13.24 +/- 0.93 0.228% * 0.0944% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1119 (8.58, 9.28, 124.59 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.3, residual support = 31.9: T HN VAL 94 - HN LEU 43 3.76 +/- 0.19 99.793% * 99.9136% (0.57 6.30 31.91) = 100.000% kept HN PHE 9 - HN LEU 43 10.66 +/- 0.36 0.207% * 0.0864% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1120 (8.02, 9.28, 124.59 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.99, residual support = 65.0: T HN ASP- 44 - HN LEU 43 4.47 +/- 0.03 98.542% * 98.8575% (0.73 5.99 65.01) = 99.997% kept HN ASP- 87 - HN LEU 43 9.59 +/- 0.84 1.143% * 0.2212% (0.49 0.02 0.02) = 0.003% HD21 ASN 69 - HN LEU 43 12.51 +/- 0.81 0.226% * 0.1263% (0.28 0.02 0.02) = 0.000% HN PHE 28 - HN LEU 43 16.90 +/- 0.40 0.034% * 0.3639% (0.80 0.02 0.02) = 0.000% HN LEU 26 - HN LEU 43 19.44 +/- 0.42 0.015% * 0.3300% (0.73 0.02 0.02) = 0.000% HN SER 18 - HN LEU 43 16.41 +/- 0.44 0.041% * 0.1012% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1121 (6.76, 9.28, 124.59 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 9.02, residual support = 77.3: QD TYR 93 - HN LEU 43 2.70 +/- 0.15 99.965% * 99.6145% (0.31 9.02 77.30) = 100.000% kept HN ASN 74 - HN LEU 43 11.03 +/- 0.41 0.023% * 0.1415% (0.20 0.02 0.02) = 0.000% QE TYR 97 - HN LEU 43 12.28 +/- 0.26 0.012% * 0.2440% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1122 (5.62, 9.28, 124.59 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 7.36, residual support = 195.4: O HA LEU 43 - HN LEU 43 2.94 +/- 0.00 100.000% *100.0000% (0.84 7.36 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.36, 9.28, 124.59 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 8.11, residual support = 73.3: O HA LEU 42 - HN LEU 43 2.18 +/- 0.00 99.726% * 99.7610% (0.92 8.11 73.31) = 99.999% kept HA THR 91 - HN LEU 43 5.86 +/- 0.25 0.274% * 0.2390% (0.90 0.02 7.43) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1124 (5.11, 9.28, 124.59 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 0.0155, residual support = 0.0155: HA VAL 40 - HN LEU 43 8.29 +/- 0.20 78.209% * 42.5139% (0.87 0.02 0.02) = 77.616% kept HA GLN 83 - HN LEU 43 10.49 +/- 0.19 19.143% * 48.9027% (1.00 0.02 0.02) = 21.853% HA LYS+ 11 - HN LEU 43 14.65 +/- 0.50 2.648% * 8.5834% (0.18 0.02 0.02) = 0.531% Distance limit 5.50 A violated in 20 structures by 2.79 A, eliminated. Peak unassigned. Peak 1125 (2.78, 9.28, 124.59 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.07, residual support = 8.4: HB3 PHE 92 - HN LEU 43 3.97 +/- 0.29 82.707% * 97.7288% (0.53 4.07 8.40) = 99.954% kept HB3 TYR 93 - HN LEU 43 5.25 +/- 0.26 16.895% * 0.2033% (0.22 0.02 77.30) = 0.042% HB2 ASP- 73 - HN LEU 43 10.32 +/- 0.42 0.289% * 0.8811% (0.97 0.02 0.02) = 0.003% HB2 TYR 81 - HN LEU 43 14.92 +/- 0.23 0.031% * 0.8428% (0.92 0.02 0.02) = 0.000% HB3 PHE 28 - HN LEU 43 14.09 +/- 0.46 0.044% * 0.2033% (0.22 0.02 0.02) = 0.000% HB2 PHE 28 - HN LEU 43 14.69 +/- 0.42 0.034% * 0.1409% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.17, 9.28, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 6.21, residual support = 73.3: HB2 LEU 42 - HN LEU 43 4.56 +/- 0.04 92.638% * 98.3104% (0.73 6.21 73.31) = 99.973% kept HB2 PHE 84 - HN LEU 43 7.50 +/- 0.97 5.894% * 0.3640% (0.84 0.02 0.02) = 0.024% HB2 LEU 82 - HN LEU 43 9.86 +/- 0.64 0.979% * 0.2121% (0.49 0.02 0.02) = 0.002% QB GLU- 68 - HN LEU 43 12.44 +/- 0.24 0.227% * 0.2993% (0.69 0.02 0.02) = 0.001% QG GLU- 6 - HN LEU 43 13.21 +/- 0.88 0.171% * 0.2121% (0.49 0.02 0.02) = 0.000% QG GLU- 77 - HN LEU 43 16.11 +/- 0.79 0.050% * 0.1087% (0.25 0.02 0.02) = 0.000% HB2 GLU- 77 - HN LEU 43 18.69 +/- 0.34 0.020% * 0.1954% (0.45 0.02 0.02) = 0.000% HB2 MET 101 - HN LEU 43 19.52 +/- 1.57 0.018% * 0.1636% (0.38 0.02 0.02) = 0.000% HB2 GLU- 59 - HN LEU 43 24.62 +/- 0.45 0.004% * 0.1345% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1127 (0.24, 9.28, 124.59 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 6.27, residual support = 31.9: QG2 VAL 94 - HN LEU 43 4.79 +/- 0.28 96.889% * 99.6931% (0.98 6.27 31.91) = 99.990% kept QD1 LEU 22 - HN LEU 43 8.79 +/- 0.85 3.111% * 0.3069% (0.95 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1128 (0.68, 9.28, 124.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1129 (0.93, 9.28, 124.59 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 1.29, residual support = 1.27: QG2 VAL 52 - HN LEU 43 5.22 +/- 0.13 91.983% * 95.0498% (0.87 1.29 1.27) = 99.886% kept QD2 LEU 82 - HN LEU 43 8.55 +/- 0.40 5.024% * 1.0952% (0.65 0.02 0.02) = 0.063% HB3 ARG+ 48 - HN LEU 43 9.48 +/- 0.53 2.754% * 1.5628% (0.92 0.02 0.02) = 0.049% QG2 ILE 14 - HN LEU 43 16.48 +/- 0.47 0.094% * 0.8240% (0.49 0.02 0.02) = 0.001% HG3 LYS+ 56 - HN LEU 43 18.07 +/- 1.11 0.058% * 0.8907% (0.53 0.02 0.02) = 0.001% QD1 LEU 26 - HN LEU 43 16.72 +/- 0.35 0.087% * 0.5775% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1130 (1.18, 9.28, 124.59 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 6.34, residual support = 73.3: HB3 LEU 42 - HN LEU 43 4.11 +/- 0.15 98.382% * 95.3380% (0.28 6.34 73.31) = 99.983% kept QG2 THR 39 - HN LEU 43 8.70 +/- 0.96 1.292% * 1.0601% (0.98 0.02 0.02) = 0.015% QE MET 54 - HN LEU 43 11.71 +/- 0.27 0.190% * 0.9699% (0.90 0.02 0.02) = 0.002% QG2 THR 4 - HN LEU 43 17.46 +/- 1.46 0.020% * 1.0437% (0.97 0.02 0.02) = 0.000% QG1 VAL 65 - HN LEU 43 13.33 +/- 0.48 0.090% * 0.1894% (0.18 0.02 0.02) = 0.000% HG3 GLU- 23 - HN LEU 43 18.19 +/- 0.45 0.013% * 0.7429% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 56 - HN LEU 43 18.62 +/- 1.02 0.012% * 0.6560% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (1.63, 9.28, 124.59 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 8.19, residual support = 195.4: HG LEU 43 - HN LEU 43 2.92 +/- 0.73 73.080% * 98.7352% (0.41 8.19 195.44) = 99.963% kept O HB2 LEU 43 - HN LEU 43 3.69 +/- 0.03 24.262% * 0.0905% (0.15 0.02 195.44) = 0.030% HB VAL 94 - HN LEU 43 5.55 +/- 0.88 2.597% * 0.1810% (0.31 0.02 31.91) = 0.007% QD LYS+ 11 - HN LEU 43 11.25 +/- 1.13 0.041% * 0.1631% (0.28 0.02 0.02) = 0.000% HB ILE 96 - HN LEU 43 12.67 +/- 0.41 0.014% * 0.1631% (0.28 0.02 0.02) = 0.000% QB PRO 12 - HN LEU 43 15.94 +/- 0.33 0.004% * 0.2411% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 56 - HN LEU 43 19.37 +/- 0.74 0.001% * 0.4259% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1132 (8.57, 8.01, 117.81 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 4.62, residual support = 4.62: HN VAL 94 - HN ASP- 44 4.62 +/- 0.29 98.567% * 99.5415% (0.99 4.62 4.62) = 99.997% kept HN ASP- 73 - HN ASP- 44 9.64 +/- 0.57 1.287% * 0.1949% (0.45 0.02 0.02) = 0.003% HN PHE 9 - HN ASP- 44 13.79 +/- 0.38 0.146% * 0.2636% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1133 (9.29, 8.01, 117.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 5.99, residual support = 65.0: T HN LEU 43 - HN ASP- 44 4.47 +/- 0.03 100.000% *100.0000% (0.76 5.99 65.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1134 (9.74, 8.01, 117.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (6.99, 8.01, 117.81 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 0.986, residual support = 1.97: HH2 TRP 50 - HN ASP- 44 4.32 +/- 0.36 97.456% * 84.3504% (0.28 0.99 1.97) = 99.890% kept HN PHE 70 - HN ASP- 44 9.33 +/- 0.35 1.108% * 3.9762% (0.65 0.02 0.02) = 0.054% HE3 TRP 67 - HN ASP- 44 9.16 +/- 0.42 1.234% * 3.2338% (0.53 0.02 0.02) = 0.048% HE ARG+ 90 - HN ASP- 44 15.36 +/- 0.54 0.057% * 6.1328% (1.00 0.02 0.02) = 0.004% QD TYR 97 - HN ASP- 44 13.00 +/- 0.27 0.145% * 2.3068% (0.38 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1136 (6.82, 8.01, 117.81 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 0.987, residual support = 1.97: HZ3 TRP 50 - HN ASP- 44 2.12 +/- 0.35 99.989% * 93.6090% (0.38 0.99 1.97) = 100.000% kept HH2 TRP 67 - HN ASP- 44 10.98 +/- 0.43 0.009% * 1.7244% (0.34 0.02 0.02) = 0.000% HE22 GLN 83 - HN ASP- 44 14.22 +/- 1.20 0.002% * 4.6666% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1137 (6.64, 8.01, 117.81 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 4.97, residual support = 11.8: QE TYR 93 - HN ASP- 44 4.79 +/- 0.51 99.901% * 99.6426% (0.73 4.97 11.77) = 100.000% kept HE22 GLN 8 - HN ASP- 44 15.58 +/- 0.69 0.099% * 0.3574% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1138 (5.62, 8.01, 117.81 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.99, residual support = 65.0: O HA LEU 43 - HN ASP- 44 2.58 +/- 0.02 100.000% *100.0000% (1.00 5.99 65.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 8.01, 117.81 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 0.0187, residual support = 0.0187: HA LEU 42 - HN ASP- 44 6.40 +/- 0.01 93.492% * 50.7222% (0.92 0.02 0.02) = 93.666% kept HA THR 91 - HN ASP- 44 10.00 +/- 0.29 6.508% * 49.2778% (0.90 0.02 0.02) = 6.334% Distance limit 5.50 A violated in 20 structures by 0.90 A, eliminated. Peak unassigned. Peak 1140 (3.61, 8.01, 117.81 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 0.017, residual support = 0.017: HD2 PRO 37 - HN ASP- 44 23.75 +/- 0.24 77.434% * 61.9845% (0.92 0.02 0.02) = 84.837% kept HA2 GLY 58 - HN ASP- 44 29.19 +/- 0.36 22.566% * 38.0155% (0.57 0.02 0.02) = 15.163% Distance limit 5.50 A violated in 20 structures by 18.25 A, eliminated. Peak unassigned. Peak 1141 (3.51, 8.01, 117.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.41, residual support = 3.41: QB SER 49 - HN ASP- 44 4.45 +/- 0.40 99.722% * 97.3041% (0.76 3.41 3.41) = 99.998% kept HA LEU 76 - HN ASP- 44 12.75 +/- 0.51 0.230% * 0.7314% (0.98 0.02 0.02) = 0.002% QB SER 15 - HN ASP- 44 18.52 +/- 0.80 0.023% * 0.7058% (0.95 0.02 0.02) = 0.000% HA GLU- 23 - HN ASP- 44 18.80 +/- 0.28 0.020% * 0.7461% (1.00 0.02 0.02) = 0.000% HD3 PRO 37 - HN ASP- 44 23.66 +/- 0.22 0.005% * 0.5125% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.87, 8.01, 117.81 ppm): 2 chemical-shift based assignments, quality = 0.282, support = 0.0183, residual support = 10.7: HB2 TYR 93 - HN ASP- 44 7.59 +/- 0.44 96.584% * 26.9816% (0.31 0.02 11.77) = 91.264% kept HB2 ASN 75 - HN ASP- 44 13.48 +/- 0.72 3.416% * 73.0184% (0.84 0.02 0.02) = 8.736% Distance limit 5.50 A violated in 20 structures by 2.09 A, eliminated. Peak unassigned. Peak 1143 (1.63, 8.01, 117.81 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 5.96, residual support = 65.0: HB2 LEU 43 - HN ASP- 44 2.84 +/- 0.12 92.672% * 95.0199% (0.15 5.97 65.01) = 99.938% kept HG LEU 43 - HN ASP- 44 4.85 +/- 0.10 3.835% * 0.8484% (0.41 0.02 65.01) = 0.037% HB VAL 94 - HN ASP- 44 5.36 +/- 0.97 3.455% * 0.6370% (0.31 0.02 4.62) = 0.025% HB ILE 96 - HN ASP- 44 11.07 +/- 0.48 0.028% * 0.5738% (0.28 0.02 0.02) = 0.000% QD LYS+ 11 - HN ASP- 44 14.00 +/- 1.03 0.008% * 0.5738% (0.28 0.02 0.02) = 0.000% QB PRO 12 - HN ASP- 44 17.14 +/- 0.45 0.002% * 0.8484% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 56 - HN ASP- 44 23.42 +/- 0.75 0.000% * 1.4986% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1144 (1.14, 8.01, 117.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.99, residual support = 65.0: HB3 LEU 43 - HN ASP- 44 2.68 +/- 0.13 99.616% * 98.8819% (0.76 5.99 65.01) = 99.998% kept HG3 ARG+ 48 - HN ASP- 44 7.90 +/- 1.02 0.372% * 0.3989% (0.92 0.02 0.02) = 0.002% QG2 VAL 65 - HN ASP- 44 12.87 +/- 0.39 0.008% * 0.3609% (0.84 0.02 0.02) = 0.000% HG3 ARG+ 88 - HN ASP- 44 18.29 +/- 2.24 0.002% * 0.2621% (0.61 0.02 0.02) = 0.000% QG2 ILE 38 - HN ASP- 44 16.62 +/- 0.90 0.002% * 0.0962% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1145 (0.83, 8.01, 117.81 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 6.0, residual support = 65.0: QD2 LEU 43 - HN ASP- 44 4.41 +/- 0.09 90.139% * 98.3984% (0.41 6.00 65.01) = 99.982% kept QD1 ILE 95 - HN ASP- 44 6.53 +/- 0.42 9.293% * 0.1397% (0.18 0.02 0.02) = 0.015% QG2 VAL 40 - HN ASP- 44 10.53 +/- 0.33 0.496% * 0.5480% (0.69 0.02 0.02) = 0.003% QD1 ILE 14 - HN ASP- 44 17.72 +/- 0.42 0.022% * 0.6921% (0.87 0.02 0.02) = 0.000% HG13 ILE 24 - HN ASP- 44 15.45 +/- 0.39 0.050% * 0.2218% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1146 (8.05, 8.47, 117.22 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 1.22, residual support = 2.45: HN ARG+ 48 - HN SER 46 4.62 +/- 0.23 99.713% * 96.2358% (0.87 1.22 2.45) = 99.997% kept T HN ASP- 87 - HN SER 46 13.75 +/- 1.48 0.198% * 1.3160% (0.73 0.02 0.02) = 0.003% HN MET 54 - HN SER 46 19.72 +/- 0.44 0.018% * 1.0992% (0.61 0.02 0.02) = 0.000% T HN ASP- 89 - HN SER 46 16.94 +/- 1.26 0.049% * 0.3587% (0.20 0.02 0.02) = 0.000% HN PHE 28 - HN SER 46 24.00 +/- 0.66 0.005% * 0.7451% (0.41 0.02 0.02) = 0.000% HN LEU 22 - HN SER 46 19.91 +/- 0.50 0.016% * 0.2453% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1147 (4.60, 8.47, 117.22 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA1 GLY 79 - HN SER 46 22.04 +/- 0.82 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 16.54 A, eliminated. Peak unassigned. Peak 1148 (4.01, 8.47, 117.22 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 6.0: O HB2 SER 46 - HN SER 46 3.40 +/- 0.38 99.960% * 92.7609% (0.87 1.00 6.00) = 100.000% kept HA2 GLY 66 - HN SER 46 15.49 +/- 0.57 0.013% * 1.9743% (0.92 0.02 0.02) = 0.000% HA2 GLY 98 - HN SER 46 17.99 +/- 0.77 0.006% * 1.6345% (0.76 0.02 0.02) = 0.000% HA LYS+ 72 - HN SER 46 14.98 +/- 0.85 0.018% * 0.4233% (0.20 0.02 0.02) = 0.000% HA1 GLY 5 - HN SER 46 22.91 +/- 1.31 0.001% * 0.9589% (0.45 0.02 0.02) = 0.000% HA SER 15 - HN SER 46 21.09 +/- 1.15 0.002% * 0.3300% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 46 33.44 +/- 0.48 0.000% * 1.9181% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1149 (3.80, 8.47, 117.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 1.0, residual support = 6.0: O HB3 SER 46 - HN SER 46 3.03 +/- 0.42 99.999% * 98.4879% (0.95 1.00 6.00) = 100.000% kept HB3 SER 21 - HN SER 46 22.28 +/- 0.69 0.001% * 1.5121% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (8.06, 7.26, 112.16 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 7.38, residual support = 94.5: HN ARG+ 48 - HN SER 49 4.63 +/- 0.02 99.798% * 99.2793% (0.92 7.38 94.54) = 100.000% kept HN MET 54 - HN SER 49 16.55 +/- 0.25 0.048% * 0.2907% (1.00 0.02 0.02) = 0.000% HN ASP- 89 - HN SER 49 17.03 +/- 0.99 0.044% * 0.2001% (0.69 0.02 0.02) = 0.000% HN ASP- 87 - HN SER 49 15.29 +/- 1.22 0.086% * 0.0649% (0.22 0.02 0.02) = 0.000% HN LEU 22 - HN SER 49 18.53 +/- 0.31 0.024% * 0.1650% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1151 (6.85, 7.26, 112.16 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 1.2, residual support = 27.4: HZ3 TRP 50 - HN SER 49 4.78 +/- 0.30 99.976% * 99.4483% (0.84 1.20 27.35) = 100.000% kept HE22 GLN 83 - HN SER 49 19.65 +/- 1.29 0.024% * 0.5517% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1152 (5.68, 7.26, 112.16 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.96, residual support = 21.5: O HA SER 49 - HN SER 49 2.91 +/- 0.00 100.000% *100.0000% (0.87 4.96 21.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1153 (4.41, 7.26, 112.16 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 0.0188, residual support = 0.0188: HA TRP 67 - HN SER 49 11.55 +/- 0.41 88.516% * 29.8787% (0.65 0.02 0.02) = 94.033% kept HB THR 64 - HN SER 49 17.96 +/- 0.34 6.309% * 12.8417% (0.28 0.02 0.02) = 2.880% HA1 GLY 98 - HN SER 49 23.84 +/- 0.46 1.158% * 35.2975% (0.76 0.02 0.02) = 1.453% HA GLU- 6 - HN SER 49 21.19 +/- 1.08 2.492% * 12.8417% (0.28 0.02 0.02) = 1.138% HA ASN 29 - HN SER 49 22.86 +/- 0.57 1.525% * 9.1404% (0.20 0.02 0.02) = 0.496% Distance limit 5.50 A violated in 20 structures by 6.05 A, eliminated. Peak unassigned. Peak 1154 (4.04, 7.26, 112.16 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.75, residual support = 94.5: O HA ARG+ 48 - HN SER 49 2.45 +/- 0.03 99.989% * 99.6124% (0.73 7.75 94.54) = 100.000% kept HA2 GLY 66 - HN SER 49 11.33 +/- 0.51 0.011% * 0.1587% (0.45 0.02 0.02) = 0.000% HA2 GLY 98 - HN SER 49 23.67 +/- 0.50 0.000% * 0.2290% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1155 (3.51, 7.26, 112.16 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.32, residual support = 21.5: O QB SER 49 - HN SER 49 3.02 +/- 0.21 99.995% * 98.2548% (0.76 5.32 21.49) = 100.000% kept HA LEU 76 - HN SER 49 17.20 +/- 0.32 0.003% * 0.4735% (0.98 0.02 0.02) = 0.000% QB SER 15 - HN SER 49 21.44 +/- 0.76 0.001% * 0.4569% (0.95 0.02 0.02) = 0.000% HA GLU- 23 - HN SER 49 21.94 +/- 0.38 0.001% * 0.4830% (1.00 0.02 0.02) = 0.000% HD3 PRO 37 - HN SER 49 24.13 +/- 0.36 0.000% * 0.3318% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1156 (2.94, 7.26, 112.16 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 8.67, residual support = 94.5: HD3 ARG+ 48 - HN SER 49 2.82 +/- 0.28 99.990% * 98.2527% (0.73 8.67 94.54) = 100.000% kept HB2 ASP- 89 - HN SER 49 15.46 +/- 0.69 0.005% * 0.3012% (0.97 0.02 0.02) = 0.000% QE LYS+ 55 - HN SER 49 18.03 +/- 0.76 0.002% * 0.2881% (0.92 0.02 0.02) = 0.000% QE LYS+ 17 - HN SER 49 19.64 +/- 1.26 0.001% * 0.3121% (1.00 0.02 0.02) = 0.000% HB3 PHE 9 - HN SER 49 20.80 +/- 0.50 0.001% * 0.3012% (0.97 0.02 0.02) = 0.000% HD3 ARG+ 88 - HN SER 49 21.30 +/- 2.04 0.001% * 0.2144% (0.69 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN SER 49 28.00 +/- 1.44 0.000% * 0.2881% (0.92 0.02 0.02) = 0.000% QB ASN 29 - HN SER 49 22.77 +/- 0.52 0.000% * 0.0422% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1157 (1.70, 7.26, 112.16 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 7.75, residual support = 94.5: HB2 ARG+ 48 - HN SER 49 4.04 +/- 0.31 99.971% * 97.1514% (0.41 7.75 94.54) = 100.000% kept HG12 ILE 38 - HN SER 49 19.37 +/- 0.87 0.009% * 0.3207% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN SER 49 19.85 +/- 0.54 0.008% * 0.2733% (0.45 0.02 0.02) = 0.000% QB GLU- 30 - HN SER 49 22.81 +/- 0.57 0.003% * 0.5882% (0.97 0.02 0.02) = 0.000% HB2 GLU- 23 - HN SER 49 23.66 +/- 0.37 0.003% * 0.5975% (0.98 0.02 0.02) = 0.000% QD LYS+ 60 - HN SER 49 24.73 +/- 1.69 0.002% * 0.4658% (0.76 0.02 0.02) = 0.000% HG LEU 26 - HN SER 49 28.06 +/- 1.05 0.001% * 0.5091% (0.84 0.02 0.02) = 0.000% HG2 PRO 25 - HN SER 49 23.50 +/- 0.65 0.003% * 0.0940% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1158 (1.48, 7.26, 112.16 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 7.75, residual support = 94.5: HG2 ARG+ 48 - HN SER 49 2.31 +/- 0.76 99.980% * 99.0514% (0.87 7.75 94.54) = 100.000% kept HG12 ILE 95 - HN SER 49 14.35 +/- 0.46 0.013% * 0.2945% (1.00 0.02 0.02) = 0.000% HB3 PHE 84 - HN SER 49 16.27 +/- 0.69 0.005% * 0.1434% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 17 - HN SER 49 20.42 +/- 1.04 0.001% * 0.2939% (1.00 0.02 0.02) = 0.000% HG3 PRO 25 - HN SER 49 23.85 +/- 0.68 0.000% * 0.1434% (0.49 0.02 0.02) = 0.000% HB3 GLU- 23 - HN SER 49 23.16 +/- 0.36 0.001% * 0.0734% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.12, 7.26, 112.16 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 7.75, residual support = 94.5: HG3 ARG+ 48 - HN SER 49 3.71 +/- 0.18 94.863% * 97.8480% (0.41 7.75 94.54) = 99.991% kept HB3 LEU 43 - HN SER 49 6.12 +/- 0.30 4.983% * 0.1531% (0.25 0.02 23.66) = 0.008% QG2 VAL 65 - HN SER 49 12.26 +/- 0.71 0.081% * 0.5807% (0.95 0.02 0.02) = 0.001% HG13 ILE 95 - HN SER 49 13.00 +/- 0.40 0.053% * 0.2524% (0.41 0.02 0.02) = 0.000% QG2 ILE 38 - HN SER 49 16.34 +/- 0.80 0.015% * 0.4458% (0.73 0.02 0.02) = 0.000% HG3 ARG+ 88 - HN SER 49 20.90 +/- 2.18 0.005% * 0.6125% (1.00 0.02 0.02) = 0.000% HG13 ILE 14 - HN SER 49 24.15 +/- 0.77 0.001% * 0.1075% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.92, 7.26, 112.16 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 8.08, residual support = 94.5: HB3 ARG+ 48 - HN SER 49 3.49 +/- 0.18 99.426% * 99.0109% (0.38 8.08 94.54) = 99.999% kept QG2 VAL 52 - HN SER 49 8.37 +/- 0.28 0.535% * 0.2016% (0.31 0.02 0.02) = 0.001% QD2 LEU 82 - HN SER 49 13.17 +/- 0.36 0.037% * 0.1008% (0.15 0.02 0.02) = 0.000% QD1 LEU 26 - HN SER 49 22.69 +/- 0.35 0.001% * 0.5859% (0.90 0.02 0.02) = 0.000% QD2 LEU 26 - HN SER 49 24.50 +/- 0.78 0.001% * 0.1008% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.12, 9.70, 126.28 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.74, residual support = 75.1: HE3 TRP 50 - HN TRP 50 2.29 +/- 0.29 100.000% *100.0000% (0.84 4.74 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1162 (5.68, 9.70, 126.28 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.55, residual support = 27.4: O HA SER 49 - HN TRP 50 2.55 +/- 0.02 100.000% *100.0000% (0.87 3.55 27.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1163 (4.84, 9.70, 126.28 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.88, residual support = 75.1: O HA TRP 50 - HN TRP 50 2.93 +/- 0.01 99.999% * 99.4627% (0.18 5.88 75.08) = 100.000% kept HA ASP- 78 - HN TRP 50 20.13 +/- 0.24 0.001% * 0.5373% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1164 (3.49, 9.70, 126.28 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 4.52, residual support = 27.4: QB SER 49 - HN TRP 50 2.35 +/- 0.04 99.997% * 96.7669% (0.22 4.52 27.35) = 100.000% kept HA LEU 76 - HN TRP 50 14.46 +/- 0.33 0.002% * 0.9370% (0.49 0.02 0.02) = 0.000% HA GLU- 23 - HN TRP 50 17.53 +/- 0.40 0.001% * 1.1676% (0.61 0.02 0.02) = 0.000% QB SER 15 - HN TRP 50 18.74 +/- 0.68 0.000% * 0.7914% (0.41 0.02 0.02) = 0.000% HD3 PRO 37 - HN TRP 50 20.76 +/- 0.35 0.000% * 0.3371% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1165 (0.84, 9.70, 126.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 2.96, residual support = 7.91: QD2 LEU 43 - HN TRP 50 2.07 +/- 0.18 99.945% * 98.5659% (0.92 2.96 7.91) = 100.000% kept QG2 VAL 40 - HN TRP 50 7.95 +/- 0.36 0.036% * 0.7206% (1.00 0.02 0.02) = 0.000% QD1 ILE 95 - HN TRP 50 8.94 +/- 0.36 0.018% * 0.4672% (0.65 0.02 0.02) = 0.000% QD1 ILE 14 - HN TRP 50 18.27 +/- 0.30 0.000% * 0.2463% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1166 (1.20, 9.70, 126.28 ppm): 7 chemical-shift based assignments, quality = 0.739, support = 0.0177, residual support = 0.0177: HB3 LEU 42 - HN TRP 50 6.40 +/- 0.40 83.338% * 18.0619% (0.84 0.02 0.02) = 88.489% kept QG2 THR 39 - HN TRP 50 8.95 +/- 0.93 12.918% * 10.5255% (0.49 0.02 0.02) = 7.994% QG1 VAL 65 - HN TRP 50 11.83 +/- 0.57 2.315% * 14.8537% (0.69 0.02 0.02) = 2.022% QE MET 54 - HN TRP 50 13.08 +/- 0.27 1.196% * 18.7573% (0.87 0.02 0.02) = 1.319% HG3 GLU- 23 - HN TRP 50 20.49 +/- 0.38 0.081% * 21.4327% (0.99 0.02 0.02) = 0.102% QG2 THR 4 - HN TRP 50 20.61 +/- 1.44 0.090% * 9.6947% (0.45 0.02 0.02) = 0.052% HB3 LYS+ 56 - HN TRP 50 21.49 +/- 0.43 0.061% * 6.6742% (0.31 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 19 structures by 0.90 A, eliminated. Peak unassigned. Peak 1167 (9.68, 9.01, 122.14 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 5.1, residual support = 23.6: HN TRP 50 - HN THR 51 4.29 +/- 0.11 100.000% *100.0000% (0.25 5.10 23.59) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1168 (5.71, 9.01, 122.14 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 0.02, residual support = 0.02: HA SER 49 - HN THR 51 6.33 +/- 0.17 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 0.83 A, eliminated. Peak unassigned. Peak 1169 (5.43, 9.01, 122.14 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.65, residual support = 46.8: O HA THR 51 - HN THR 51 2.93 +/- 0.02 99.977% * 99.6679% (0.98 5.65 46.81) = 100.000% kept HA MET 54 - HN THR 51 11.85 +/- 0.14 0.023% * 0.3321% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.81, 9.01, 122.14 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 5.61, residual support = 23.6: O HA TRP 50 - HN THR 51 2.26 +/- 0.05 100.000% * 99.7550% (1.00 5.61 23.59) = 100.000% kept HA TYR 81 - HN THR 51 19.56 +/- 0.26 0.000% * 0.2450% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.95, 9.01, 122.14 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.99, residual support = 46.8: O HB THR 51 - HN THR 51 2.47 +/- 0.06 100.000% *100.0000% (0.99 3.99 46.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1172 (3.45, 9.01, 122.14 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 5.15, residual support = 23.6: HB2 TRP 50 - HN THR 51 3.24 +/- 0.27 99.725% * 99.2942% (0.38 5.15 23.59) = 99.998% kept HB2 TRP 67 - HN THR 51 8.84 +/- 0.62 0.275% * 0.7058% (0.69 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1173 (3.29, 9.01, 122.14 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 4.9, residual support = 23.6: HB3 TRP 50 - HN THR 51 4.22 +/- 0.18 99.936% * 97.1276% (0.14 4.90 23.59) = 99.998% kept HB2 TYR 86 - HN THR 51 15.20 +/- 2.12 0.064% * 2.8724% (0.98 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1174 (1.29, 9.01, 122.14 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.32, residual support = 46.8: QG2 THR 51 - HN THR 51 3.77 +/- 0.04 99.819% * 99.1044% (0.99 4.32 46.81) = 99.999% kept HB3 LEU 63 - HN THR 51 12.14 +/- 0.31 0.091% * 0.3704% (0.80 0.02 0.02) = 0.000% QD1 LEU 82 - HN THR 51 12.34 +/- 0.26 0.082% * 0.2074% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 56 - HN THR 51 18.38 +/- 1.05 0.008% * 0.3178% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1175 (0.95, 9.01, 122.14 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.54, residual support = 43.6: QG2 VAL 52 - HN THR 51 4.14 +/- 0.22 97.955% * 97.9041% (0.90 4.54 43.60) = 99.993% kept HB3 ARG+ 48 - HN THR 51 8.56 +/- 0.34 1.333% * 0.4020% (0.84 0.02 0.02) = 0.006% QD2 LEU 82 - HN THR 51 11.92 +/- 0.33 0.184% * 0.4802% (1.00 0.02 0.02) = 0.001% QG2 THR 64 - HN THR 51 10.23 +/- 0.17 0.447% * 0.0843% (0.18 0.02 0.02) = 0.000% QG2 ILE 14 - HN THR 51 17.45 +/- 0.37 0.018% * 0.4717% (0.98 0.02 0.02) = 0.000% QG2 ILE 85 - HN THR 51 14.95 +/- 0.28 0.046% * 0.1806% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN THR 51 17.92 +/- 0.84 0.016% * 0.4770% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1176 (7.05, 11.64, 132.24 ppm): 3 chemical-shift based assignments, quality = 0.483, support = 0.0108, residual support = 0.0108: HN LYS+ 17 - HE1 TRP 50 17.68 +/- 0.49 34.350% * 55.2508% (0.90 0.02 0.02) = 53.875% kept QE PHE 32 - HE1 TRP 50 16.74 +/- 0.46 47.687% * 27.6202% (0.45 0.02 0.02) = 37.390% HD2 HIS 99 - HE1 TRP 50 20.03 +/- 1.80 17.963% * 17.1290% (0.28 0.02 0.02) = 8.735% Distance limit 5.50 A violated in 20 structures by 12.18 A, eliminated. Peak unassigned. Peak 1177 (7.18, 11.64, 132.24 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.5, residual support = 75.1: O HD1 TRP 50 - HE1 TRP 50 2.64 +/- 0.00 99.978% * 96.7530% (0.38 1.50 75.08) = 99.999% kept QD TYR 45 - HE1 TRP 50 10.79 +/- 0.29 0.022% * 3.2470% (0.95 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1179 (2.69, 11.64, 132.24 ppm): 4 chemical-shift based assignments, quality = 0.14, support = 0.0126, residual support = 0.0126: HB2 ASN 100 - HE1 TRP 50 14.21 +/- 0.69 69.858% * 12.2279% (0.22 0.02 0.02) = 62.802% kept HB3 TYR 97 - HE1 TRP 50 20.26 +/- 0.31 8.412% * 28.8964% (0.53 0.02 0.02) = 17.870% QB ASP- 78 - HE1 TRP 50 17.47 +/- 0.33 20.372% * 9.6188% (0.18 0.02 0.02) = 14.406% QB ASP- 3 - HE1 TRP 50 28.21 +/- 2.63 1.359% * 49.2570% (0.90 0.02 0.02) = 4.921% Distance limit 5.50 A violated in 20 structures by 8.71 A, eliminated. Peak unassigned. Peak 1180 (4.33, 11.64, 132.24 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.5: HA ASP- 73 - HE1 TRP 50 5.55 +/- 0.15 98.363% * 85.1826% (0.65 0.75 1.50) = 99.987% kept HA1 GLY 47 - HE1 TRP 50 11.20 +/- 0.41 1.512% * 0.5418% (0.15 0.02 0.02) = 0.010% HA ILE 14 - HE1 TRP 50 18.78 +/- 0.41 0.066% * 2.2715% (0.65 0.02 0.02) = 0.002% HA ILE 38 - HE1 TRP 50 22.33 +/- 0.19 0.023% * 3.4419% (0.98 0.02 0.02) = 0.001% HA PRO 33 - HE1 TRP 50 22.11 +/- 0.25 0.025% * 1.3179% (0.38 0.02 0.02) = 0.000% HA THR 4 - HE1 TRP 50 30.41 +/- 1.63 0.004% * 3.4803% (0.99 0.02 0.02) = 0.000% HB THR 4 - HE1 TRP 50 30.64 +/- 1.87 0.004% * 3.1491% (0.90 0.02 0.02) = 0.000% HA ALA 2 - HE1 TRP 50 32.29 +/- 2.05 0.003% * 0.6150% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.08 A, kept. Peak 1181 (3.14, 11.64, 132.24 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 0.974, residual support = 11.0: HD2 ARG+ 48 - HE1 TRP 50 3.92 +/- 0.42 99.945% * 93.4813% (0.87 0.97 11.02) = 99.999% kept HB2 PHE 13 - HE1 TRP 50 16.43 +/- 1.12 0.024% * 1.7727% (0.80 0.02 0.02) = 0.000% QB HIS 99 - HE1 TRP 50 17.66 +/- 0.55 0.014% * 2.2138% (1.00 0.02 0.02) = 0.000% HB3 TYR 86 - HE1 TRP 50 19.48 +/- 1.36 0.009% * 2.0941% (0.95 0.02 0.02) = 0.000% HD3 ARG+ 90 - HE1 TRP 50 20.20 +/- 1.14 0.007% * 0.4381% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1182 (3.02, 11.64, 132.24 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 1.27, residual support = 17.5: HB3 ASN 69 - HE1 TRP 50 4.51 +/- 0.51 99.831% * 94.5587% (0.73 1.27 17.53) = 99.999% kept QE LYS+ 20 - HE1 TRP 50 13.89 +/- 0.77 0.137% * 0.6338% (0.31 0.02 0.02) = 0.001% HB2 TYR 97 - HE1 TRP 50 18.93 +/- 0.32 0.021% * 0.8442% (0.41 0.02 0.02) = 0.000% HA ARG+ 88 - HE1 TRP 50 22.56 +/- 0.98 0.008% * 1.9817% (0.97 0.02 0.02) = 0.000% HE2 LYS+ 60 - HE1 TRP 50 25.83 +/- 2.11 0.003% * 1.9817% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1183 (2.44, 11.64, 132.24 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 1.27, residual support = 10.5: HA PHE 70 - HE1 TRP 50 3.42 +/- 0.23 99.994% * 98.2224% (0.87 1.27 10.54) = 100.000% kept HB2 GLN 83 - HE1 TRP 50 17.92 +/- 0.35 0.005% * 0.5511% (0.31 0.02 0.02) = 0.000% HB2 PRO 37 - HE1 TRP 50 23.62 +/- 0.35 0.001% * 1.2265% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1184 (9.14, 9.64, 126.69 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 1.53: T HN VAL 40 - HN VAL 52 5.65 +/- 0.15 100.000% *100.0000% (0.20 0.02 1.53) = 100.000% kept Distance limit 5.50 A violated in 14 structures by 0.17 A, eliminated. Peak unassigned. Peak 1185 (5.43, 9.64, 126.69 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.16, residual support = 43.6: O HA THR 51 - HN VAL 52 2.15 +/- 0.00 99.964% * 99.5734% (0.90 5.16 43.60) = 100.000% kept HA MET 54 - HN VAL 52 8.08 +/- 0.19 0.036% * 0.4266% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1186 (5.29, 9.64, 126.69 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 5.34, residual support = 94.0: O HA VAL 52 - HN VAL 52 2.93 +/- 0.00 99.884% * 99.6267% (0.31 5.34 93.97) = 100.000% kept HA TYR 93 - HN VAL 52 9.07 +/- 0.22 0.116% * 0.3733% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1187 (3.94, 9.64, 126.69 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.06, residual support = 43.6: HB THR 51 - HN VAL 52 4.41 +/- 0.06 99.049% * 99.2646% (0.73 4.06 43.60) = 99.998% kept HB THR 91 - HN VAL 52 9.66 +/- 0.40 0.934% * 0.2528% (0.38 0.02 0.02) = 0.002% HA1 GLY 27 - HN VAL 52 20.36 +/- 0.25 0.010% * 0.2298% (0.34 0.02 0.02) = 0.000% HA2 GLY 5 - HN VAL 52 21.75 +/- 1.15 0.007% * 0.2528% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1188 (2.04, 9.64, 126.69 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.71, residual support = 94.0: O HB VAL 52 - HN VAL 52 3.25 +/- 0.33 98.111% * 97.7662% (0.53 4.71 93.97) = 99.996% kept HB2 ARG+ 53 - HN VAL 52 6.54 +/- 0.35 1.760% * 0.1758% (0.22 0.02 34.53) = 0.003% HB ILE 38 - HN VAL 52 11.83 +/- 0.24 0.049% * 0.6034% (0.76 0.02 0.02) = 0.000% HG2 PRO 33 - HN VAL 52 11.22 +/- 0.31 0.066% * 0.2963% (0.38 0.02 0.02) = 0.000% HG3 GLN 83 - HN VAL 52 15.66 +/- 0.77 0.010% * 0.3843% (0.49 0.02 0.02) = 0.000% QG PRO 12 - HN VAL 52 17.57 +/- 0.42 0.005% * 0.7739% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.28, 9.64, 126.69 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.64, residual support = 43.6: QG2 THR 51 - HN VAL 52 2.93 +/- 0.15 99.804% * 98.7497% (0.87 4.64 43.60) = 99.999% kept HB3 LEU 63 - HN VAL 52 8.83 +/- 0.29 0.141% * 0.4734% (0.97 0.02 34.15) = 0.001% QD1 LEU 82 - HN VAL 52 10.67 +/- 0.30 0.046% * 0.3369% (0.69 0.02 0.02) = 0.000% HD2 LYS+ 56 - HN VAL 52 14.17 +/- 1.05 0.009% * 0.4399% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.94, 9.64, 126.69 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 94.0: QG2 VAL 52 - HN VAL 52 2.15 +/- 0.26 99.983% * 98.4985% (0.97 5.52 93.97) = 100.000% kept QD2 LEU 82 - HN VAL 52 10.88 +/- 0.36 0.007% * 0.3664% (0.99 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN VAL 52 11.93 +/- 0.37 0.004% * 0.3413% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN VAL 52 13.82 +/- 0.92 0.002% * 0.3497% (0.95 0.02 0.02) = 0.000% QG2 ILE 14 - HN VAL 52 15.89 +/- 0.48 0.001% * 0.3413% (0.92 0.02 0.02) = 0.000% QG2 ILE 85 - HN VAL 52 13.36 +/- 0.39 0.002% * 0.1028% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.08, 8.78, 125.04 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.22, residual support = 34.5: QG1 VAL 52 - HN ARG+ 53 2.05 +/- 0.16 99.991% * 99.4496% (0.87 5.22 34.53) = 100.000% kept HG12 ILE 24 - HN ARG+ 53 9.98 +/- 0.47 0.008% * 0.2310% (0.53 0.02 0.02) = 0.000% HG13 ILE 14 - HN ARG+ 53 17.40 +/- 0.75 0.000% * 0.1648% (0.38 0.02 0.02) = 0.000% HG13 ILE 95 - HN ARG+ 53 17.16 +/- 0.38 0.000% * 0.0677% (0.15 0.02 0.02) = 0.000% HG13 ILE 85 - HN ARG+ 53 18.40 +/- 0.63 0.000% * 0.0869% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.04, 8.78, 125.04 ppm): 6 chemical-shift based assignments, quality = 0.283, support = 2.52, residual support = 18.6: HB VAL 52 - HN ARG+ 53 3.61 +/- 0.13 34.197% * 68.0458% (0.53 4.69 34.53) = 53.731% kept O HB2 ARG+ 53 - HN ARG+ 53 3.18 +/- 0.50 65.661% * 30.5170% (0.22 4.97 75.93) = 46.268% HG2 PRO 33 - HN ARG+ 53 9.22 +/- 0.35 0.122% * 0.2069% (0.38 0.02 0.02) = 0.001% HB ILE 38 - HN ARG+ 53 13.20 +/- 0.38 0.014% * 0.4214% (0.76 0.02 0.02) = 0.000% QG PRO 12 - HN ARG+ 53 16.88 +/- 0.65 0.003% * 0.5405% (0.98 0.02 0.02) = 0.000% HG3 GLN 83 - HN ARG+ 53 17.72 +/- 0.60 0.002% * 0.2684% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (1.88, 8.78, 125.04 ppm): 7 chemical-shift based assignments, quality = 0.759, support = 0.0175, residual support = 0.0175: QB PHE 70 - HN ARG+ 53 8.09 +/- 0.32 76.557% * 16.7035% (0.87 0.02 0.02) = 87.466% kept HB VAL 71 - HN ARG+ 53 10.98 +/- 0.76 13.222% * 5.3540% (0.28 0.02 0.02) = 4.842% HB2 LYS+ 17 - HN ARG+ 53 14.21 +/- 0.72 2.776% * 18.2157% (0.95 0.02 0.02) = 3.459% HB VAL 7 - HN ARG+ 53 15.59 +/- 0.58 1.534% * 18.5837% (0.97 0.02 0.02) = 1.950% QB LYS+ 72 - HN ARG+ 53 12.80 +/- 0.32 4.929% * 2.9712% (0.15 0.02 0.02) = 1.002% QB LYS+ 80 - HN ARG+ 53 18.07 +/- 0.33 0.627% * 19.0859% (0.99 0.02 0.02) = 0.819% HB3 GLU- 59 - HN ARG+ 53 19.85 +/- 0.27 0.355% * 19.0859% (0.99 0.02 0.02) = 0.463% Distance limit 5.50 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 1196 (5.27, 8.78, 125.04 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.75, residual support = 34.5: O HA VAL 52 - HN ARG+ 53 2.38 +/- 0.06 99.934% * 99.0763% (1.00 4.75 34.53) = 100.000% kept HA PHE 62 - HN ARG+ 53 9.36 +/- 0.34 0.029% * 0.3494% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN ARG+ 53 9.11 +/- 0.31 0.033% * 0.1570% (0.38 0.02 0.02) = 0.000% HA TYR 93 - HN ARG+ 53 12.47 +/- 0.27 0.005% * 0.4174% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1197 (4.74, 8.78, 125.04 ppm): 6 chemical-shift based assignments, quality = 0.309, support = 5.34, residual support = 75.9: O HA ARG+ 53 - HN ARG+ 53 2.90 +/- 0.01 97.456% * 96.5698% (0.31 5.34 75.93) = 99.992% kept HA THR 64 - HN ARG+ 53 5.47 +/- 0.16 2.203% * 0.2052% (0.18 0.02 2.72) = 0.005% HA LYS+ 55 - HN ARG+ 53 8.16 +/- 0.07 0.198% * 1.1690% (1.00 0.02 0.02) = 0.002% HA LYS+ 20 - HN ARG+ 53 8.81 +/- 0.47 0.131% * 0.3616% (0.31 0.02 0.02) = 0.001% HA ALA 34 - HN ARG+ 53 13.52 +/- 0.49 0.010% * 0.5253% (0.45 0.02 0.02) = 0.000% HA ILE 85 - HN ARG+ 53 16.93 +/- 0.68 0.003% * 1.1690% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1198 (9.13, 8.07, 124.25 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 0.0199, residual support = 0.456: T HN VAL 40 - HN MET 54 6.37 +/- 0.49 99.316% * 59.6015% (0.61 0.02 0.46) = 99.535% kept HN GLU- 59 - HN MET 54 14.99 +/- 0.34 0.684% * 40.3985% (0.41 0.02 0.02) = 0.465% Distance limit 5.50 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 1199 (5.40, 8.07, 124.25 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 6.12, residual support = 107.1: O HA MET 54 - HN MET 54 2.92 +/- 0.00 100.000% *100.0000% (0.34 6.12 107.05) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1200 (5.26, 8.07, 124.25 ppm): 5 chemical-shift based assignments, quality = 0.359, support = 0.0105, residual support = 0.0105: HA VAL 52 - HN MET 54 6.37 +/- 0.10 57.597% * 18.8835% (0.69 0.02 0.02) = 52.320% kept HA THR 39 - HN MET 54 7.51 +/- 0.52 23.004% * 22.9620% (0.84 0.02 0.02) = 25.410% HA PHE 62 - HN MET 54 8.04 +/- 0.39 14.990% * 26.9462% (0.98 0.02 2.45) = 19.430% HA ARG+ 90 - HN MET 54 10.12 +/- 0.43 3.694% * 12.3249% (0.45 0.02 0.02) = 2.190% HA TYR 93 - HN MET 54 13.25 +/- 0.29 0.715% * 18.8835% (0.69 0.02 0.02) = 0.649% Distance limit 5.50 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 1201 (4.65, 8.07, 124.25 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 77 - HN MET 54 19.33 +/- 0.50 37.515% * 36.1257% (0.97 0.02 0.02) = 40.812% HA ASP- 3 - HN MET 54 20.86 +/- 2.58 28.074% * 36.6921% (0.98 0.02 0.02) = 31.020% HA ILE 96 - HN MET 54 19.61 +/- 0.42 34.412% * 27.1822% (0.73 0.02 0.02) = 28.168% Peak unassigned. Peak 1202 (4.36, 8.07, 124.25 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 0.0184, residual support = 32.6: HA PRO 33 - HN MET 54 7.16 +/- 0.30 78.511% * 27.4243% (0.98 0.02 35.29) = 92.246% kept HA ASN 29 - HN MET 54 9.59 +/- 0.26 13.945% * 6.9765% (0.25 0.02 0.02) = 4.168% HA ILE 38 - HN MET 54 10.72 +/- 0.46 7.077% * 10.5006% (0.38 0.02 0.02) = 3.184% HA ILE 14 - HN MET 54 18.63 +/- 0.42 0.263% * 22.4033% (0.80 0.02 0.02) = 0.252% HA1 GLY 47 - HN MET 54 21.51 +/- 0.36 0.109% * 26.4664% (0.95 0.02 0.02) = 0.124% HA THR 4 - HN MET 54 22.31 +/- 1.54 0.095% * 6.2290% (0.22 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 20 structures by 1.66 A, eliminated. Peak unassigned. Peak 1203 (0.96, 8.07, 124.25 ppm): 9 chemical-shift based assignments, quality = 0.373, support = 2.54, residual support = 16.8: QG2 THR 64 - HN MET 54 3.73 +/- 0.24 33.792% * 85.1015% (0.45 3.05 20.22) = 83.116% kept QG1 VAL 40 - HN MET 54 3.34 +/- 0.36 63.586% * 9.1520% (0.22 0.66 0.46) = 16.820% QG2 VAL 52 - HN MET 54 6.20 +/- 0.37 1.692% * 0.7038% (0.57 0.02 0.02) = 0.034% HG3 LYS+ 56 - HN MET 54 7.16 +/- 0.84 0.881% * 1.1149% (0.90 0.02 13.83) = 0.028% QD2 LEU 82 - HN MET 54 12.68 +/- 0.38 0.023% * 0.9955% (0.80 0.02 0.02) = 0.001% QG2 ILE 14 - HN MET 54 14.82 +/- 0.69 0.010% * 1.1476% (0.92 0.02 0.02) = 0.000% QG2 ILE 85 - HN MET 54 15.24 +/- 0.60 0.008% * 0.9027% (0.73 0.02 0.02) = 0.000% HG LEU 76 - HN MET 54 16.17 +/- 0.87 0.006% * 0.2768% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN MET 54 18.60 +/- 0.41 0.002% * 0.6051% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1204 (1.17, 8.07, 124.25 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 6.76, residual support = 107.0: QE MET 54 - HN MET 54 3.43 +/- 0.32 97.812% * 97.9219% (0.49 6.76 107.05) = 99.988% kept HD3 LYS+ 56 - HN MET 54 7.87 +/- 0.97 1.238% * 0.5745% (0.97 0.02 13.83) = 0.007% QG2 THR 39 - HN MET 54 7.93 +/- 0.62 0.884% * 0.5163% (0.87 0.02 0.02) = 0.005% HG3 GLU- 23 - HN MET 54 12.80 +/- 0.55 0.039% * 0.1655% (0.28 0.02 0.02) = 0.000% HB3 LEU 43 - HN MET 54 14.76 +/- 0.20 0.017% * 0.1837% (0.31 0.02 0.02) = 0.000% QG2 THR 4 - HN MET 54 18.84 +/- 2.01 0.006% * 0.5338% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 48 - HN MET 54 19.19 +/- 0.46 0.004% * 0.1042% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1205 (1.79, 8.07, 124.25 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 5.05, residual support = 22.9: HG2 ARG+ 53 - HN MET 54 4.38 +/- 0.38 54.961% * 97.6892% (0.69 5.06 23.01) = 99.736% kept HG3 ARG+ 53 - HN MET 54 4.92 +/- 0.80 32.024% * 0.2958% (0.53 0.02 23.01) = 0.176% HD2 LYS+ 55 - HN MET 54 5.74 +/- 0.47 12.535% * 0.3637% (0.65 0.02 78.85) = 0.085% HG LEU 42 - HN MET 54 10.67 +/- 0.80 0.296% * 0.4083% (0.73 0.02 0.02) = 0.002% HB3 LYS+ 17 - HN MET 54 13.79 +/- 1.16 0.074% * 0.5610% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN MET 54 13.29 +/- 0.51 0.082% * 0.2737% (0.49 0.02 0.02) = 0.000% HG LEU 82 - HN MET 54 15.88 +/- 0.49 0.028% * 0.4083% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1206 (2.00, 8.07, 124.25 ppm): 7 chemical-shift based assignments, quality = 0.457, support = 2.91, residual support = 13.1: HB2 ARG+ 53 - HN MET 54 3.49 +/- 0.57 59.353% * 40.9597% (0.80 5.10 23.01) = 57.118% kept HG3 MET 54 - HN MET 54 4.02 +/- 0.99 31.211% * 58.4446% (0.97 6.04 107.05) = 42.857% HG2 PRO 33 - HN MET 54 4.89 +/- 0.34 7.899% * 0.1216% (0.61 0.02 35.29) = 0.023% HB VAL 52 - HN MET 54 6.74 +/- 0.82 1.429% * 0.0899% (0.45 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN MET 54 12.27 +/- 0.69 0.030% * 0.1377% (0.69 0.02 0.02) = 0.000% HB ILE 38 - HN MET 54 10.58 +/- 0.56 0.076% * 0.0500% (0.25 0.02 0.02) = 0.000% HB3 MET 1 - HN MET 54 21.66 +/- 2.73 0.001% * 0.1965% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1208 (3.38, 8.07, 124.25 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 5.11, residual support = 23.0: QD ARG+ 53 - HN MET 54 4.06 +/- 0.60 98.697% * 99.9016% (0.99 5.11 23.01) = 99.999% kept HD2 ARG+ 90 - HN MET 54 9.42 +/- 1.23 1.303% * 0.0984% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1209 (7.54, 8.07, 124.25 ppm): 3 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 27.0: QD PHE 32 - HN MET 54 5.72 +/- 0.12 98.735% * 39.6212% (1.00 0.02 27.17) = 99.314% kept HN ASN 29 - HN MET 54 11.92 +/- 0.35 1.229% * 20.8456% (0.53 0.02 0.02) = 0.651% HN LYS+ 80 - HN MET 54 21.54 +/- 0.52 0.035% * 39.5332% (1.00 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 15 structures by 0.22 A, eliminated. Peak unassigned. Peak 1210 (8.89, 9.26, 125.00 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 4.41, residual support = 15.4: T HN PHE 62 - HN LYS+ 55 2.70 +/- 0.23 96.088% * 98.9028% (0.61 4.41 15.41) = 99.978% kept HN LEU 63 - HN LYS+ 55 4.67 +/- 0.11 3.909% * 0.5372% (0.73 0.02 13.64) = 0.022% HN GLU- 16 - HN LYS+ 55 16.03 +/- 0.49 0.002% * 0.2283% (0.31 0.02 0.02) = 0.000% HN GLY 79 - HN LYS+ 55 20.48 +/- 0.49 0.001% * 0.3317% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1211 (8.77, 9.26, 125.00 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.99, residual support = 33.9: HN THR 64 - HN LYS+ 55 3.74 +/- 0.48 96.998% * 99.8065% (0.84 6.99 33.93) = 99.994% kept HN ARG+ 53 - HN LYS+ 55 6.91 +/- 0.16 3.002% * 0.1935% (0.57 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.07, 9.26, 125.00 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 6.04, residual support = 78.8: HN MET 54 - HN LYS+ 55 4.53 +/- 0.01 84.898% * 99.1591% (0.95 6.04 78.85) = 99.950% kept HN LEU 22 - HN LYS+ 55 6.05 +/- 0.16 15.077% * 0.2778% (0.80 0.02 0.02) = 0.050% T HN ASP- 89 - HN LYS+ 55 18.37 +/- 0.86 0.020% * 0.3112% (0.90 0.02 0.02) = 0.000% HN ARG+ 48 - HN LYS+ 55 23.36 +/- 0.30 0.005% * 0.2519% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1213 (6.97, 9.26, 125.00 ppm): 4 chemical-shift based assignments, quality = 0.517, support = 0.0109, residual support = 0.0109: HN PHE 70 - HN LYS+ 55 13.89 +/- 0.28 37.942% * 28.7161% (0.95 0.02 0.02) = 54.664% kept HE ARG+ 90 - HN LYS+ 55 13.10 +/- 0.97 54.466% * 12.4800% (0.41 0.02 0.02) = 34.103% QD TYR 97 - HN LYS+ 55 19.98 +/- 0.36 4.296% * 30.0879% (0.99 0.02 0.02) = 6.485% HH2 TRP 50 - HN LYS+ 55 20.87 +/- 0.31 3.296% * 28.7161% (0.95 0.02 0.02) = 4.749% Distance limit 5.50 A violated in 20 structures by 8.39 A, eliminated. Peak unassigned. Peak 1214 (5.40, 9.26, 125.00 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 6.06, residual support = 78.8: O HA MET 54 - HN LYS+ 55 2.38 +/- 0.08 100.000% *100.0000% (0.34 6.06 78.85) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1215 (5.07, 9.26, 125.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 52.3: HA LYS+ 56 - HN LYS+ 55 4.78 +/- 0.04 99.229% * 98.8906% (1.00 3.37 52.33) = 99.995% kept HA1 GLY 66 - HN LYS+ 55 10.96 +/- 0.82 0.761% * 0.5824% (0.99 0.02 0.02) = 0.005% HA LYS+ 80 - HN LYS+ 55 21.99 +/- 0.36 0.011% * 0.5270% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1216 (4.79, 9.26, 125.00 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.55, residual support = 33.9: HA THR 64 - HN LYS+ 55 5.35 +/- 0.21 99.773% * 97.6264% (0.41 2.55 33.93) = 99.998% kept HA TYR 81 - HN LYS+ 55 18.08 +/- 0.39 0.069% * 1.6733% (0.90 0.02 0.02) = 0.001% HA TRP 50 - HN LYS+ 55 15.73 +/- 0.24 0.159% * 0.7003% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 1217 (2.31, 9.26, 125.00 ppm): 2 chemical-shift based assignments, quality = 0.775, support = 0.0186, residual support = 3.98: HB2 PRO 33 - HN LYS+ 55 7.79 +/- 0.33 92.760% * 50.0000% (0.84 0.02 4.29) = 92.760% kept QG GLU- 59 - HN LYS+ 55 12.04 +/- 0.42 7.240% * 50.0000% (0.84 0.02 0.02) = 7.240% Distance limit 5.50 A violated in 20 structures by 2.29 A, eliminated. Peak unassigned. Peak 1218 (2.53, 9.26, 125.00 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.9, residual support = 15.4: QB PHE 62 - HN LYS+ 55 3.88 +/- 0.30 74.762% * 96.0506% (0.38 4.91 15.41) = 99.875% kept HE2 LYS+ 56 - HN LYS+ 55 5.12 +/- 1.04 25.120% * 0.3555% (0.34 0.02 52.33) = 0.124% HB3 ASP- 41 - HN LYS+ 55 13.88 +/- 0.53 0.037% * 1.0059% (0.97 0.02 0.02) = 0.001% HB2 ARG+ 90 - HN LYS+ 55 13.01 +/- 0.51 0.057% * 0.2063% (0.20 0.02 0.02) = 0.000% HB3 ASN 75 - HN LYS+ 55 21.21 +/- 0.47 0.003% * 0.9348% (0.90 0.02 0.02) = 0.000% HB3 PHE 13 - HN LYS+ 55 16.82 +/- 1.60 0.014% * 0.1825% (0.18 0.02 0.02) = 0.000% HB3 TYR 81 - HN LYS+ 55 20.26 +/- 0.50 0.004% * 0.6322% (0.61 0.02 0.02) = 0.000% HG3 MET 1 - HN LYS+ 55 23.86 +/- 3.38 0.002% * 0.6322% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1219 (2.00, 9.26, 125.00 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.99, residual support = 78.8: HG3 MET 54 - HN LYS+ 55 3.56 +/- 1.08 84.398% * 98.7113% (0.97 5.99 78.85) = 99.958% kept HG2 PRO 33 - HN LYS+ 55 5.69 +/- 0.39 9.903% * 0.2072% (0.61 0.02 4.29) = 0.025% HB2 ARG+ 53 - HN LYS+ 55 6.14 +/- 0.45 4.938% * 0.2736% (0.80 0.02 0.02) = 0.016% HB VAL 52 - HN LYS+ 55 9.20 +/- 0.48 0.541% * 0.1532% (0.45 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LYS+ 55 11.17 +/- 0.67 0.178% * 0.2347% (0.69 0.02 0.02) = 0.001% HB ILE 38 - HN LYS+ 55 14.36 +/- 0.58 0.039% * 0.0852% (0.25 0.02 0.02) = 0.000% HB3 MET 1 - HN LYS+ 55 22.89 +/- 3.02 0.003% * 0.3349% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1220 (1.74, 9.26, 125.00 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 6.0, residual support = 130.6: O HB2 LYS+ 55 - HN LYS+ 55 2.52 +/- 0.08 99.504% * 98.1296% (0.73 6.00 130.62) = 99.998% kept HB VAL 61 - HN LYS+ 55 6.19 +/- 0.29 0.480% * 0.3092% (0.69 0.02 28.64) = 0.002% HB3 PRO 25 - HN LYS+ 55 12.85 +/- 0.33 0.006% * 0.4259% (0.95 0.02 0.02) = 0.000% HB ILE 14 - HN LYS+ 55 13.95 +/- 0.72 0.004% * 0.4413% (0.98 0.02 0.02) = 0.000% HG12 ILE 38 - HN LYS+ 55 12.98 +/- 0.67 0.006% * 0.2191% (0.49 0.02 0.02) = 0.000% HB ILE 95 - HN LYS+ 55 19.52 +/- 0.45 0.000% * 0.2018% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN LYS+ 55 23.09 +/- 0.40 0.000% * 0.2731% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1221 (0.76, 9.26, 125.00 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 9.08, residual support = 28.6: QG2 VAL 61 - HN LYS+ 55 4.02 +/- 0.08 98.716% * 98.4525% (0.25 9.09 28.64) = 99.997% kept HG LEU 22 - HN LYS+ 55 8.92 +/- 0.94 1.101% * 0.1720% (0.20 0.02 0.02) = 0.002% QG2 VAL 71 - HN LYS+ 55 12.69 +/- 0.28 0.102% * 0.6312% (0.73 0.02 0.02) = 0.001% QD1 LEU 43 - HN LYS+ 55 14.62 +/- 0.68 0.045% * 0.1935% (0.22 0.02 0.02) = 0.000% HB2 LEU 76 - HN LYS+ 55 16.18 +/- 0.40 0.024% * 0.1935% (0.22 0.02 0.02) = 0.000% QG2 ILE 96 - HN LYS+ 55 18.00 +/- 0.42 0.012% * 0.3573% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1222 (0.60, 9.26, 125.00 ppm): 3 chemical-shift based assignments, quality = 0.734, support = 0.0183, residual support = 0.0183: QG2 ILE 24 - HN LYS+ 55 7.00 +/- 0.40 87.746% * 45.1071% (0.80 0.02 0.02) = 91.662% kept QD1 LEU 42 - HN LYS+ 55 10.00 +/- 0.55 11.534% * 29.6375% (0.53 0.02 0.02) = 7.917% QD1 ILE 96 - HN LYS+ 55 15.67 +/- 0.33 0.720% * 25.2554% (0.45 0.02 0.02) = 0.421% Distance limit 5.50 A violated in 19 structures by 1.50 A, eliminated. Peak unassigned. Peak 1223 (0.97, 9.26, 125.00 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 7.06, residual support = 33.9: QG2 THR 64 - HN LYS+ 55 2.89 +/- 0.17 95.122% * 98.6922% (0.90 7.06 33.93) = 99.992% kept HG3 LYS+ 56 - HN LYS+ 55 5.21 +/- 0.88 4.072% * 0.1398% (0.45 0.02 52.33) = 0.006% QG1 VAL 40 - HN LYS+ 55 6.75 +/- 0.42 0.602% * 0.2017% (0.65 0.02 0.02) = 0.001% QG2 VAL 52 - HN LYS+ 55 8.47 +/- 0.40 0.153% * 0.0546% (0.18 0.02 0.02) = 0.000% QD1 ILE 38 - HN LYS+ 55 12.17 +/- 0.64 0.018% * 0.1398% (0.45 0.02 0.02) = 0.000% QG2 ILE 14 - HN LYS+ 55 12.57 +/- 0.74 0.016% * 0.1518% (0.49 0.02 0.02) = 0.000% QD2 LEU 82 - HN LYS+ 55 12.90 +/- 0.37 0.012% * 0.1064% (0.34 0.02 0.02) = 0.000% QG2 ILE 85 - HN LYS+ 55 17.24 +/- 0.49 0.002% * 0.3119% (1.00 0.02 0.02) = 0.000% HG LEU 76 - HN LYS+ 55 16.63 +/- 0.97 0.003% * 0.2017% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.19, 9.26, 125.00 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 8.73, residual support = 78.8: QE MET 54 - HN LYS+ 55 3.73 +/- 0.27 93.564% * 99.0879% (0.92 8.73 78.85) = 99.991% kept HD3 LYS+ 56 - HN LYS+ 55 6.77 +/- 0.97 4.945% * 0.1392% (0.57 0.02 52.33) = 0.007% HG3 GLU- 23 - HN LYS+ 55 9.65 +/- 0.53 0.356% * 0.1785% (0.73 0.02 0.02) = 0.001% QG1 VAL 65 - HN LYS+ 55 8.24 +/- 0.20 0.887% * 0.0487% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 55 11.64 +/- 0.58 0.105% * 0.2373% (0.97 0.02 0.02) = 0.000% HB3 LEU 42 - HN LYS+ 55 11.23 +/- 0.54 0.138% * 0.0759% (0.31 0.02 0.02) = 0.000% QG2 THR 4 - HN LYS+ 55 20.40 +/- 2.33 0.005% * 0.2326% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1225 (1.30, 9.26, 125.00 ppm): 6 chemical-shift based assignments, quality = 0.218, support = 2.35, residual support = 8.73: HG LEU 63 - HN LYS+ 55 5.90 +/- 0.46 37.941% * 67.9350% (0.34 3.67 13.64) = 64.022% kept HB3 LEU 63 - HN LYS+ 55 5.63 +/- 0.17 47.501% * 30.4205% (0.18 3.20 13.64) = 35.892% QB ALA 34 - HN LYS+ 55 7.23 +/- 0.39 11.181% * 0.1899% (0.18 0.02 0.02) = 0.053% QG2 THR 51 - HN LYS+ 55 10.40 +/- 0.23 1.182% * 0.6138% (0.57 0.02 0.02) = 0.018% QG LYS+ 60 - HN LYS+ 55 9.50 +/- 0.28 2.080% * 0.2704% (0.25 0.02 0.02) = 0.014% HG12 ILE 14 - HN LYS+ 55 15.51 +/- 1.06 0.115% * 0.5704% (0.53 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 15 structures by 0.41 A, eliminated. Peak unassigned. Peak 1226 (9.24, 8.71, 126.13 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 5.84, residual support = 31.8: HN ARG+ 57 - HN LYS+ 56 4.32 +/- 0.05 51.492% * 99.1062% (0.73 5.85 31.90) = 99.846% kept HN LYS+ 55 - HN LYS+ 56 4.47 +/- 0.02 41.985% * 0.1164% (0.25 0.02 52.33) = 0.096% HN GLY 58 - HN LYS+ 56 6.11 +/- 0.09 6.505% * 0.4577% (0.98 0.02 0.02) = 0.058% HN ARG+ 90 - HN LYS+ 56 17.26 +/- 0.43 0.013% * 0.2273% (0.49 0.02 0.02) = 0.000% HN GLN 83 - HN LYS+ 56 20.18 +/- 0.38 0.005% * 0.0924% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1227 (6.95, 8.71, 126.13 ppm): 3 chemical-shift based assignments, quality = 0.325, support = 0.0124, residual support = 0.0124: HN PHE 70 - HN LYS+ 56 18.22 +/- 0.28 72.007% * 23.6599% (0.53 0.02 0.02) = 61.753% kept QD TYR 97 - HN LYS+ 56 23.18 +/- 0.39 17.078% * 36.0094% (0.80 0.02 0.02) = 22.290% HH2 TRP 50 - HN LYS+ 56 24.97 +/- 0.25 10.915% * 40.3307% (0.90 0.02 0.02) = 15.956% Distance limit 5.50 A violated in 20 structures by 12.72 A, eliminated. Peak unassigned. Peak 1228 (5.05, 8.71, 126.13 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.16, residual support = 236.5: O HA LYS+ 56 - HN LYS+ 56 2.94 +/- 0.01 99.994% * 99.3324% (0.73 7.16 236.52) = 100.000% kept HA1 GLY 66 - HN LYS+ 56 14.90 +/- 0.85 0.006% * 0.3061% (0.80 0.02 0.02) = 0.000% HA LYS+ 80 - HN LYS+ 56 25.80 +/- 0.45 0.000% * 0.3616% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 8.71, 126.13 ppm): 11 chemical-shift based assignments, quality = 0.687, support = 6.97, residual support = 52.3: HB3 LYS+ 55 - HN LYS+ 56 2.99 +/- 0.21 90.742% * 97.9896% (0.69 6.97 52.33) = 99.961% kept HD3 LYS+ 55 - HN LYS+ 56 4.69 +/- 0.42 8.926% * 0.3776% (0.92 0.02 52.33) = 0.038% QD LYS+ 60 - HN LYS+ 56 9.03 +/- 0.47 0.144% * 0.2646% (0.65 0.02 0.61) = 0.000% HG LEU 26 - HN LYS+ 56 10.40 +/- 1.57 0.084% * 0.2316% (0.57 0.02 0.02) = 0.000% HG2 PRO 25 - HN LYS+ 56 13.72 +/- 0.39 0.010% * 0.3948% (0.97 0.02 0.02) = 0.000% QD LYS+ 17 - HN LYS+ 56 12.38 +/- 0.99 0.022% * 0.1834% (0.45 0.02 0.02) = 0.000% HB2 GLU- 23 - HN LYS+ 56 11.05 +/- 0.24 0.038% * 0.0716% (0.18 0.02 0.02) = 0.000% QB GLU- 30 - HN LYS+ 56 13.06 +/- 0.36 0.014% * 0.1535% (0.38 0.02 0.02) = 0.000% QD LYS+ 11 - HN LYS+ 56 12.50 +/- 0.55 0.019% * 0.1020% (0.25 0.02 0.02) = 0.000% HB2 LEU 43 - HN LYS+ 56 21.35 +/- 0.38 0.001% * 0.1682% (0.41 0.02 0.02) = 0.000% QB PRO 12 - HN LYS+ 56 18.60 +/- 0.58 0.002% * 0.0631% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (1.26, 8.71, 126.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 7.5, residual support = 236.5: HD2 LYS+ 56 - HN LYS+ 56 4.20 +/- 0.25 99.299% * 99.2962% (0.53 7.50 236.52) = 99.998% kept HB3 LEU 63 - HN LYS+ 56 9.89 +/- 0.18 0.617% * 0.2070% (0.41 0.02 0.02) = 0.001% QD1 LEU 82 - HN LYS+ 56 14.33 +/- 0.36 0.067% * 0.3847% (0.76 0.02 0.02) = 0.000% HB3 LEU 82 - HN LYS+ 56 18.10 +/- 0.39 0.017% * 0.1121% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1232 (1.00, 8.71, 126.13 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 1.83, residual support = 1.83: QG2 THR 64 - HN LYS+ 56 5.53 +/- 0.29 89.401% * 86.8246% (0.15 1.84 1.84) = 99.695% kept QG1 VAL 40 - HN LYS+ 56 8.04 +/- 0.29 9.561% * 2.0862% (0.34 0.02 0.02) = 0.256% QD1 ILE 38 - HN LYS+ 56 12.14 +/- 0.43 0.821% * 3.2177% (0.53 0.02 0.02) = 0.034% QG2 THR 91 - HN LYS+ 56 15.58 +/- 0.45 0.185% * 5.7854% (0.95 0.02 0.02) = 0.014% HG LEU 76 - HN LYS+ 56 20.98 +/- 1.04 0.033% * 2.0862% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 7 structures by 0.14 A, kept. Not enough quality. Peak unassigned. Peak 1233 (0.78, 8.71, 126.13 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 4.66, residual support = 41.6: QG2 VAL 61 - HN LYS+ 56 3.57 +/- 0.17 99.800% * 98.4289% (0.69 4.66 41.65) = 100.000% kept HG LEU 22 - HN LYS+ 56 12.77 +/- 1.06 0.057% * 0.3732% (0.61 0.02 0.02) = 0.000% HG13 ILE 24 - HN LYS+ 56 10.88 +/- 0.29 0.127% * 0.0949% (0.15 0.02 0.02) = 0.000% QG2 VAL 71 - HN LYS+ 56 16.35 +/- 0.30 0.011% * 0.1711% (0.28 0.02 0.02) = 0.000% QG2 ILE 96 - HN LYS+ 56 21.44 +/- 0.40 0.002% * 0.5338% (0.87 0.02 0.02) = 0.000% HB2 LEU 76 - HN LYS+ 56 20.56 +/- 0.42 0.003% * 0.3981% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1234 (2.93, 8.71, 126.13 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 6.77, residual support = 52.3: QE LYS+ 55 - HN LYS+ 56 3.90 +/- 0.60 98.236% * 97.2976% (0.28 6.77 52.33) = 99.988% kept QB ASN 29 - HN LYS+ 56 8.57 +/- 0.40 1.323% * 0.7506% (0.73 0.02 0.02) = 0.010% HE3 LYS+ 60 - HN LYS+ 56 10.69 +/- 0.75 0.338% * 0.2874% (0.28 0.02 0.61) = 0.001% QE LYS+ 17 - HN LYS+ 56 14.01 +/- 0.73 0.065% * 0.5032% (0.49 0.02 0.02) = 0.000% HB3 PHE 9 - HN LYS+ 56 16.14 +/- 0.37 0.027% * 0.6687% (0.65 0.02 0.02) = 0.000% HB2 ASP- 89 - HN LYS+ 56 19.46 +/- 0.73 0.008% * 0.3526% (0.34 0.02 0.02) = 0.000% HD3 ARG+ 48 - HN LYS+ 56 23.55 +/- 0.21 0.003% * 0.1399% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1235 (8.91, 9.22, 127.77 ppm): 8 chemical-shift based assignments, quality = 0.587, support = 0.0162, residual support = 0.0162: HN LEU 63 - HN ARG+ 57 8.48 +/- 0.31 79.428% * 13.2942% (0.73 0.02 0.02) = 80.899% kept HN VAL 65 - HN ARG+ 57 12.74 +/- 0.40 7.046% * 13.2942% (0.73 0.02 0.02) = 7.177% HN LEU 63 - HN GLY 58 12.40 +/- 0.27 8.135% * 11.1043% (0.61 0.02 0.02) = 6.921% HN VAL 65 - HN GLY 58 15.73 +/- 0.43 1.977% * 11.1043% (0.61 0.02 0.02) = 1.682% HN GLU- 16 - HN ARG+ 57 17.47 +/- 0.79 1.072% * 18.2672% (1.00 0.02 0.02) = 1.500% HN ASP- 41 - HN ARG+ 57 16.60 +/- 0.33 1.443% * 9.6322% (0.53 0.02 0.02) = 1.065% HN GLU- 16 - HN GLY 58 20.85 +/- 0.88 0.367% * 15.2581% (0.83 0.02 0.02) = 0.429% HN ASP- 41 - HN GLY 58 19.64 +/- 0.39 0.531% * 8.0455% (0.44 0.02 0.02) = 0.327% Distance limit 5.50 A violated in 20 structures by 2.98 A, eliminated. Peak unassigned. Peak 1238 (7.51, 9.22, 127.77 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.45, residual support = 7.89: HN LYS+ 60 - HN ARG+ 57 3.54 +/- 0.14 79.906% * 98.4303% (0.61 3.45 7.90) = 99.879% kept HN LYS+ 60 - HN GLY 58 4.47 +/- 0.06 20.039% * 0.4763% (0.51 0.02 10.52) = 0.121% HN TYR 31 - HN ARG+ 57 13.48 +/- 0.31 0.027% * 0.2093% (0.22 0.02 0.02) = 0.000% HN THR 39 - HN ARG+ 57 15.97 +/- 0.36 0.010% * 0.3865% (0.41 0.02 0.02) = 0.000% HN TYR 31 - HN GLY 58 15.26 +/- 0.41 0.013% * 0.1748% (0.19 0.02 0.02) = 0.000% HN THR 39 - HN GLY 58 17.88 +/- 0.52 0.005% * 0.3228% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1239 (7.29, 9.22, 127.77 ppm): 2 chemical-shift based assignments, quality = 0.503, support = 0.0132, residual support = 0.0132: QD PHE 36 - HN ARG+ 57 13.55 +/- 0.37 61.667% * 54.4879% (0.76 0.02 0.02) = 65.823% kept QD PHE 36 - HN GLY 58 14.67 +/- 0.51 38.333% * 45.5121% (0.64 0.02 0.02) = 34.177% Distance limit 5.50 A violated in 20 structures by 8.05 A, eliminated. Peak unassigned. Peak 1240 (6.92, 9.22, 127.77 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 0.747, residual support = 0.745: QD PHE 62 - HN ARG+ 57 3.22 +/- 0.37 98.894% * 97.8138% (0.38 0.75 0.75) = 99.975% kept QD PHE 62 - HN GLY 58 6.88 +/- 0.33 1.106% * 2.1862% (0.31 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1241 (5.07, 9.22, 127.77 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.56, residual support = 31.9: O HA LYS+ 56 - HN ARG+ 57 2.19 +/- 0.01 99.517% * 98.1483% (1.00 4.56 31.90) = 99.998% kept HA LYS+ 56 - HN GLY 58 5.33 +/- 0.07 0.482% * 0.3597% (0.84 0.02 0.02) = 0.002% HA1 GLY 66 - HN ARG+ 57 16.94 +/- 0.83 0.000% * 0.4268% (0.99 0.02 0.02) = 0.000% HA1 GLY 66 - HN GLY 58 20.29 +/- 0.84 0.000% * 0.3565% (0.83 0.02 0.02) = 0.000% HA LYS+ 80 - HN ARG+ 57 24.43 +/- 0.69 0.000% * 0.3862% (0.90 0.02 0.02) = 0.000% HA LYS+ 80 - HN GLY 58 28.18 +/- 0.74 0.000% * 0.3226% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1242 (4.50, 9.22, 127.77 ppm): 10 chemical-shift based assignments, quality = 0.222, support = 1.81, residual support = 7.89: HA LYS+ 60 - HN ARG+ 57 4.85 +/- 0.11 90.246% * 79.2310% (0.22 1.81 7.90) = 99.875% kept HA LYS+ 60 - HN GLY 58 7.14 +/- 0.04 8.958% * 0.7314% (0.19 0.02 10.52) = 0.092% HA LEU 22 - HN ARG+ 57 11.30 +/- 0.42 0.588% * 3.1496% (0.80 0.02 0.02) = 0.026% HA LEU 22 - HN GLY 58 15.21 +/- 0.44 0.098% * 2.6307% (0.67 0.02 0.02) = 0.004% HB2 SER 18 - HN ARG+ 57 17.95 +/- 0.75 0.037% * 3.9246% (1.00 0.02 0.02) = 0.002% HA VAL 7 - HN ARG+ 57 19.12 +/- 0.67 0.025% * 1.6170% (0.41 0.02 0.02) = 0.001% HB2 SER 18 - HN GLY 58 21.72 +/- 0.79 0.012% * 3.2781% (0.83 0.02 0.02) = 0.001% HA MET 1 - HN ARG+ 57 22.78 +/- 3.18 0.013% * 2.2269% (0.57 0.02 0.02) = 0.000% HA MET 1 - HN GLY 58 23.10 +/- 3.29 0.012% * 1.8600% (0.47 0.02 0.02) = 0.000% HA VAL 7 - HN GLY 58 21.60 +/- 0.60 0.012% * 1.3507% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1243 (1.68, 9.22, 127.77 ppm): 22 chemical-shift based assignments, quality = 0.413, support = 1.61, residual support = 0.947: HB3 LYS+ 55 - HN ARG+ 57 5.06 +/- 0.20 49.076% * 43.5446% (0.69 2.68 1.58) = 60.052% kept QD LYS+ 60 - HN ARG+ 57 5.66 +/- 0.39 27.099% * 52.2256% (0.65 3.42 7.90) = 39.771% HD3 LYS+ 55 - HN ARG+ 57 7.99 +/- 0.25 3.126% * 0.4364% (0.92 0.02 1.58) = 0.038% HB3 LYS+ 55 - HN GLY 58 7.48 +/- 0.35 4.775% * 0.2713% (0.57 0.02 0.02) = 0.036% QD LYS+ 60 - HN GLY 58 7.73 +/- 0.81 5.056% * 0.2555% (0.54 0.02 10.52) = 0.036% HG LEU 26 - HN ARG+ 57 8.08 +/- 1.22 4.377% * 0.2677% (0.57 0.02 0.02) = 0.033% HG LEU 26 - HN GLY 58 9.37 +/- 1.17 1.566% * 0.2236% (0.47 0.02 0.02) = 0.010% HD3 LYS+ 55 - HN GLY 58 10.41 +/- 0.39 0.648% * 0.3645% (0.77 0.02 0.02) = 0.007% HB2 GLU- 23 - HN ARG+ 57 8.49 +/- 0.39 2.230% * 0.0828% (0.18 0.02 0.02) = 0.005% QD LYS+ 17 - HN ARG+ 57 10.82 +/- 1.21 0.662% * 0.2120% (0.45 0.02 0.02) = 0.004% HG2 PRO 25 - HN ARG+ 57 12.48 +/- 0.36 0.216% * 0.4563% (0.97 0.02 0.02) = 0.003% QD LYS+ 11 - HN ARG+ 57 11.51 +/- 0.57 0.360% * 0.1179% (0.25 0.02 0.02) = 0.001% HG2 PRO 25 - HN GLY 58 15.26 +/- 0.25 0.064% * 0.3811% (0.81 0.02 0.02) = 0.001% QB GLU- 30 - HN ARG+ 57 13.56 +/- 0.35 0.131% * 0.1774% (0.38 0.02 0.02) = 0.001% QD LYS+ 17 - HN GLY 58 14.14 +/- 1.33 0.123% * 0.1770% (0.37 0.02 0.02) = 0.001% HB2 GLU- 23 - HN GLY 58 12.08 +/- 0.46 0.267% * 0.0692% (0.15 0.02 0.02) = 0.001% QB GLU- 30 - HN GLY 58 14.62 +/- 0.43 0.084% * 0.1482% (0.31 0.02 0.02) = 0.000% QD LYS+ 11 - HN GLY 58 14.75 +/- 0.55 0.080% * 0.0985% (0.21 0.02 0.02) = 0.000% QB PRO 12 - HN ARG+ 57 16.71 +/- 0.72 0.038% * 0.0729% (0.15 0.02 0.02) = 0.000% HB2 LEU 43 - HN ARG+ 57 23.42 +/- 0.44 0.005% * 0.1944% (0.41 0.02 0.02) = 0.000% QB PRO 12 - HN GLY 58 19.83 +/- 0.77 0.014% * 0.0609% (0.13 0.02 0.02) = 0.000% HB2 LEU 43 - HN GLY 58 26.89 +/- 0.37 0.002% * 0.1623% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1244 (1.41, 9.22, 127.77 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 2.17, residual support = 7.9: HB3 LYS+ 60 - HN ARG+ 57 4.41 +/- 0.28 93.962% * 92.3554% (0.41 2.17 7.90) = 99.949% kept HB3 LYS+ 60 - HN GLY 58 7.10 +/- 0.32 5.504% * 0.7114% (0.34 0.02 10.52) = 0.045% HB2 LEU 63 - HN ARG+ 57 11.12 +/- 0.35 0.405% * 0.7775% (0.38 0.02 0.02) = 0.004% HG13 ILE 38 - HN ARG+ 57 16.76 +/- 0.94 0.036% * 2.0716% (1.00 0.02 0.02) = 0.001% HB2 LEU 63 - HN GLY 58 14.95 +/- 0.31 0.067% * 0.6494% (0.31 0.02 0.02) = 0.000% HG13 ILE 38 - HN GLY 58 17.98 +/- 0.99 0.023% * 1.7303% (0.84 0.02 0.02) = 0.000% HB3 ASN 74 - HN ARG+ 57 24.26 +/- 0.82 0.004% * 0.9287% (0.45 0.02 0.02) = 0.000% HB3 ASN 74 - HN GLY 58 28.21 +/- 0.77 0.001% * 0.7758% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1245 (1.25, 9.22, 127.77 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.03, residual support = 31.9: HB3 LYS+ 56 - HN ARG+ 57 3.62 +/- 0.30 77.760% * 96.4440% (0.31 4.03 31.90) = 99.893% kept HB3 LYS+ 56 - HN GLY 58 4.74 +/- 0.27 16.929% * 0.3995% (0.26 0.02 0.02) = 0.090% HD2 LYS+ 56 - HN ARG+ 57 6.42 +/- 0.64 4.121% * 0.2391% (0.15 0.02 31.90) = 0.013% HD2 LYS+ 56 - HN GLY 58 7.65 +/- 0.67 1.144% * 0.1997% (0.13 0.02 0.02) = 0.003% QD1 LEU 82 - HN ARG+ 57 13.73 +/- 0.49 0.029% * 0.4783% (0.31 0.02 0.02) = 0.000% HB3 LEU 82 - HN ARG+ 57 17.55 +/- 0.64 0.007% * 1.0025% (0.65 0.02 0.02) = 0.000% QD1 LEU 82 - HN GLY 58 16.98 +/- 0.47 0.008% * 0.3995% (0.26 0.02 0.02) = 0.000% HB3 LEU 82 - HN GLY 58 21.39 +/- 0.59 0.002% * 0.8373% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.02, 9.22, 127.77 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 4.62, residual support = 31.9: HG2 LYS+ 56 - HN ARG+ 57 5.20 +/- 0.19 76.066% * 96.4284% (0.25 4.63 31.90) = 99.886% kept HG2 LYS+ 56 - HN GLY 58 6.56 +/- 0.90 23.594% * 0.3480% (0.21 0.02 0.02) = 0.112% QG2 THR 91 - HN ARG+ 57 17.42 +/- 0.37 0.056% * 1.4986% (0.90 0.02 0.02) = 0.001% QD1 ILE 38 - HN ARG+ 57 14.61 +/- 0.52 0.163% * 0.2578% (0.15 0.02 0.02) = 0.001% QG2 THR 91 - HN GLY 58 20.03 +/- 0.39 0.024% * 1.2517% (0.75 0.02 0.02) = 0.000% QD1 ILE 38 - HN GLY 58 15.91 +/- 0.58 0.098% * 0.2154% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1247 (0.75, 9.22, 127.77 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 3.04, residual support = 3.02: QG1 VAL 61 - HN ARG+ 57 5.02 +/- 0.24 94.444% * 89.3759% (0.18 3.04 3.02) = 99.963% kept QG1 VAL 61 - HN GLY 58 8.09 +/- 0.15 5.398% * 0.4904% (0.15 0.02 0.02) = 0.031% QG2 VAL 71 - HN ARG+ 57 16.24 +/- 0.45 0.084% * 3.3527% (1.00 0.02 0.02) = 0.003% QG2 VAL 71 - HN GLY 58 19.45 +/- 0.43 0.028% * 2.8004% (0.84 0.02 0.02) = 0.001% QD1 LEU 43 - HN ARG+ 57 19.15 +/- 0.70 0.032% * 2.1689% (0.65 0.02 0.02) = 0.001% QD1 LEU 43 - HN GLY 58 21.90 +/- 0.65 0.014% * 1.8116% (0.54 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 1248 (7.51, 9.11, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 6.82, residual support = 44.7: HN LYS+ 60 - HN GLU- 59 2.10 +/- 0.07 99.999% * 99.6944% (0.61 6.82 44.69) = 100.000% kept HN TYR 31 - HN GLU- 59 15.29 +/- 0.36 0.001% * 0.1074% (0.22 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 59 19.95 +/- 0.42 0.000% * 0.1983% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1249 (4.21, 9.11, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 4.2, residual support = 40.8: O HA GLU- 59 - HN GLU- 59 2.92 +/- 0.00 99.980% * 97.5466% (0.22 4.20 40.76) = 100.000% kept HD2 PRO 33 - HN GLU- 59 12.22 +/- 0.34 0.019% * 1.8095% (0.87 0.02 0.02) = 0.000% HA PHE 13 - HN GLU- 59 19.64 +/- 1.41 0.001% * 0.6439% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1250 (4.01, 9.11, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.08, residual support = 12.3: O HA1 GLY 58 - HN GLU- 59 3.46 +/- 0.02 99.995% * 97.7015% (1.00 3.08 12.32) = 100.000% kept HA2 GLY 66 - HN GLU- 59 21.93 +/- 0.64 0.002% * 0.4618% (0.73 0.02 0.02) = 0.000% HA SER 15 - HN GLU- 59 21.48 +/- 0.65 0.002% * 0.1963% (0.31 0.02 0.02) = 0.000% HA1 GLY 5 - HN GLU- 59 26.56 +/- 1.40 0.001% * 0.4368% (0.69 0.02 0.02) = 0.000% HA LYS+ 72 - HN GLU- 59 26.96 +/- 0.57 0.000% * 0.2387% (0.38 0.02 0.02) = 0.000% HB2 SER 46 - HN GLU- 59 33.09 +/- 1.12 0.000% * 0.6303% (0.99 0.02 0.02) = 0.000% HA2 GLY 98 - HN GLU- 59 30.91 +/- 0.84 0.000% * 0.3346% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1251 (3.62, 9.11, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.08, residual support = 12.3: O HA2 GLY 58 - HN GLU- 59 2.24 +/- 0.01 100.000% * 99.4093% (0.98 3.08 12.32) = 100.000% kept HD2 PRO 37 - HN GLU- 59 17.77 +/- 0.63 0.000% * 0.5907% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.19, 9.11, 126.12 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB GLU- 68 - HN GLU- 59 18.78 +/- 0.45 32.976% * 15.6272% (0.92 0.02 0.02) = 39.768% HB2 LEU 42 - HN GLU- 59 21.10 +/- 0.45 16.376% * 15.1822% (0.90 0.02 0.02) = 19.186% QG GLU- 6 - HN GLU- 59 22.00 +/- 0.86 13.078% * 16.8911% (1.00 0.02 0.02) = 17.046% QG GLU- 77 - HN GLU- 59 22.92 +/- 0.80 10.148% * 15.6272% (0.92 0.02 0.02) = 12.238% HB2 GLU- 77 - HN GLU- 59 26.71 +/- 0.70 4.008% * 16.9287% (1.00 0.02 0.02) = 5.235% HB2 PHE 84 - HN GLU- 59 20.07 +/- 0.80 22.318% * 2.9647% (0.18 0.02 0.02) = 5.106% HB2 MET 101 - HN GLU- 59 33.37 +/- 1.79 1.096% * 16.7789% (0.99 0.02 0.02) = 1.420% Peak unassigned. Peak 1253 (1.88, 9.11, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 3.87, residual support = 40.8: O HB3 GLU- 59 - HN GLU- 59 2.59 +/- 0.24 99.996% * 97.8552% (0.99 3.87 40.76) = 100.000% kept HB2 LYS+ 17 - HN GLU- 59 15.39 +/- 0.92 0.003% * 0.4829% (0.95 0.02 0.02) = 0.000% HB VAL 7 - HN GLU- 59 19.97 +/- 0.56 0.001% * 0.4926% (0.97 0.02 0.02) = 0.000% QB PHE 70 - HN GLU- 59 21.36 +/- 0.48 0.000% * 0.4428% (0.87 0.02 0.02) = 0.000% QB LYS+ 80 - HN GLU- 59 23.84 +/- 0.71 0.000% * 0.5059% (0.99 0.02 0.02) = 0.000% HB VAL 71 - HN GLU- 59 22.64 +/- 0.58 0.000% * 0.1419% (0.28 0.02 0.02) = 0.000% QB LYS+ 72 - HN GLU- 59 24.70 +/- 0.50 0.000% * 0.0788% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1254 (6.94, 8.87, 122.18 ppm): 3 chemical-shift based assignments, quality = 0.0864, support = 0.0112, residual support = 0.0112: HN PHE 70 - HN PHE 62 15.17 +/- 0.34 75.534% * 16.3494% (0.15 0.02 0.02) = 55.971% kept QD TYR 97 - HN PHE 62 19.51 +/- 0.37 16.795% * 36.1445% (0.34 0.02 0.02) = 27.513% HH2 TRP 50 - HN PHE 62 22.23 +/- 0.33 7.671% * 47.5061% (0.45 0.02 0.02) = 16.516% Distance limit 5.50 A violated in 20 structures by 9.67 A, eliminated. Peak unassigned. Peak 1255 (4.49, 9.36, 123.50 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 4.5, residual support = 18.5: O HA LYS+ 60 - HN VAL 61 2.43 +/- 0.08 99.937% * 97.2661% (0.65 4.50 18.47) = 100.000% kept HA LEU 22 - HN VAL 61 8.48 +/- 0.35 0.059% * 0.2277% (0.34 0.02 0.02) = 0.000% HB2 SER 18 - HN VAL 61 15.42 +/- 0.76 0.002% * 0.4586% (0.69 0.02 0.02) = 0.000% HA VAL 7 - HN VAL 61 16.41 +/- 0.79 0.001% * 0.5791% (0.87 0.02 0.02) = 0.000% HA MET 1 - HN VAL 61 22.03 +/- 3.26 0.000% * 0.6443% (0.97 0.02 0.02) = 0.000% HA ASN 69 - HN VAL 61 20.20 +/- 0.42 0.000% * 0.2744% (0.41 0.02 0.02) = 0.000% HA ASN 74 - HN VAL 61 23.41 +/- 0.53 0.000% * 0.2993% (0.45 0.02 0.02) = 0.000% HA ASN 100 - HN VAL 61 24.21 +/- 1.08 0.000% * 0.2505% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1256 (4.49, 7.49, 118.10 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 79.3: O HA LYS+ 60 - HN LYS+ 60 2.94 +/- 0.00 99.979% * 97.9507% (0.65 6.05 79.25) = 100.000% kept HA LEU 22 - HN LYS+ 60 12.53 +/- 0.42 0.017% * 0.1707% (0.34 0.02 0.02) = 0.000% HA VAL 7 - HN LYS+ 60 19.45 +/- 0.73 0.001% * 0.4341% (0.87 0.02 0.02) = 0.000% HB2 SER 18 - HN LYS+ 60 19.16 +/- 0.77 0.001% * 0.3437% (0.69 0.02 0.02) = 0.000% HA MET 1 - HN LYS+ 60 22.57 +/- 3.47 0.001% * 0.4829% (0.97 0.02 0.02) = 0.000% HA ASN 69 - HN LYS+ 60 23.75 +/- 0.38 0.000% * 0.2057% (0.41 0.02 0.02) = 0.000% HA ASN 74 - HN LYS+ 60 27.70 +/- 0.52 0.000% * 0.2244% (0.45 0.02 0.02) = 0.000% HA ASN 100 - HN LYS+ 60 28.49 +/- 1.15 0.000% * 0.1878% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1257 (5.27, 8.87, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.39, residual support = 23.8: O HA PHE 62 - HN PHE 62 2.91 +/- 0.01 99.961% * 98.3522% (0.84 3.39 23.75) = 100.000% kept HA VAL 52 - HN PHE 62 11.37 +/- 0.22 0.028% * 0.6935% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN PHE 62 14.02 +/- 0.34 0.008% * 0.2608% (0.38 0.02 0.02) = 0.000% HA TYR 93 - HN PHE 62 16.91 +/- 0.21 0.003% * 0.6935% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1258 (5.10, 8.87, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.782, support = 0.0165, residual support = 0.0165: HA VAL 40 - HN PHE 62 12.23 +/- 0.32 83.000% * 49.5000% (0.95 0.02 0.02) = 82.716% kept HA GLN 83 - HN PHE 62 15.97 +/- 0.36 17.000% * 50.5000% (0.97 0.02 0.02) = 17.284% Distance limit 5.50 A violated in 20 structures by 6.73 A, eliminated. Peak unassigned. Peak 1259 (4.45, 8.87, 122.18 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 3.07, residual support = 27.2: O HA VAL 61 - HN PHE 62 2.36 +/- 0.02 99.689% * 97.2209% (0.95 3.07 27.19) = 99.999% kept HA LYS+ 60 - HN PHE 62 6.48 +/- 0.06 0.232% * 0.2283% (0.34 0.02 0.02) = 0.001% HB THR 64 - HN PHE 62 7.96 +/- 0.19 0.069% * 0.2751% (0.41 0.02 7.31) = 0.000% HA TYR 31 - HN PHE 62 14.04 +/- 0.27 0.002% * 0.6560% (0.98 0.02 0.02) = 0.000% HA TRP 67 - HN PHE 62 12.04 +/- 0.36 0.006% * 0.0906% (0.14 0.02 0.02) = 0.000% HA ASN 69 - HN PHE 62 17.13 +/- 0.35 0.001% * 0.3789% (0.57 0.02 0.02) = 0.000% HA VAL 7 - HN PHE 62 17.11 +/- 0.58 0.001% * 0.1172% (0.18 0.02 0.02) = 0.000% HA GLU- 6 - HN PHE 62 20.86 +/- 0.53 0.000% * 0.2751% (0.41 0.02 0.02) = 0.000% HA ASN 74 - HN PHE 62 21.84 +/- 0.38 0.000% * 0.3521% (0.53 0.02 0.02) = 0.000% HA ASN 100 - HN PHE 62 24.00 +/- 0.83 0.000% * 0.4059% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1260 (2.52, 8.87, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.23, residual support = 23.8: O QB PHE 62 - HN PHE 62 2.96 +/- 0.13 99.985% * 97.9548% (0.84 3.23 23.75) = 100.000% kept HB2 ARG+ 90 - HN PHE 62 14.63 +/- 0.40 0.007% * 0.4406% (0.61 0.02 0.02) = 0.000% HB3 ASP- 41 - HN PHE 62 15.77 +/- 0.34 0.005% * 0.6301% (0.87 0.02 0.02) = 0.000% HB3 ASN 75 - HN PHE 62 21.19 +/- 0.48 0.001% * 0.6871% (0.95 0.02 0.02) = 0.000% HB3 TYR 81 - HN PHE 62 19.37 +/- 0.64 0.001% * 0.1437% (0.20 0.02 0.02) = 0.000% HG3 MET 1 - HN PHE 62 23.77 +/- 3.63 0.001% * 0.1437% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1261 (1.70, 8.87, 122.18 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD LYS+ 60 - HN PHE 62 6.56 +/- 1.15 28.510% * 15.5865% (0.80 0.02 0.02) = 33.060% HD3 LYS+ 55 - HN PHE 62 5.77 +/- 0.37 45.383% * 9.4747% (0.49 0.02 15.41) = 31.990% HB2 GLU- 23 - HN PHE 62 6.46 +/- 0.24 21.786% * 18.7852% (0.97 0.02 11.44) = 30.447% HG LEU 26 - HN PHE 62 9.48 +/- 1.23 3.002% * 16.8846% (0.87 0.02 0.02) = 3.771% QB GLU- 30 - HN PHE 62 13.37 +/- 0.25 0.273% * 19.0797% (0.98 0.02 0.02) = 0.388% HG2 PRO 25 - HN PHE 62 11.04 +/- 0.24 0.866% * 3.4090% (0.18 0.02 0.02) = 0.220% HG12 ILE 38 - HN PHE 62 14.49 +/- 0.57 0.172% * 9.4747% (0.49 0.02 0.02) = 0.121% HB2 ARG+ 48 - HN PHE 62 24.79 +/- 0.33 0.007% * 7.3055% (0.38 0.02 0.02) = 0.004% Peak unassigned. Peak 1262 (1.38, 8.87, 122.18 ppm): 5 chemical-shift based assignments, quality = 0.404, support = 0.0143, residual support = 0.0143: HB3 LYS+ 60 - HN PHE 62 5.82 +/- 0.22 41.763% * 20.9809% (0.57 0.02 0.02) = 71.374% kept QG LYS+ 55 - HN PHE 62 5.52 +/- 0.14 56.666% * 5.7180% (0.15 0.02 15.41) = 26.393% HG2 LYS+ 17 - HN PHE 62 10.53 +/- 1.05 1.485% * 16.6145% (0.45 0.02 0.02) = 2.009% QB ALA 2 - HN PHE 62 17.89 +/- 2.42 0.069% * 34.2094% (0.92 0.02 0.02) = 0.191% HG2 ARG+ 88 - HN PHE 62 21.63 +/- 1.43 0.018% * 22.4772% (0.61 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 20 structures by 0.32 A, eliminated. Peak unassigned. Peak 1263 (1.02, 8.87, 122.18 ppm): 3 chemical-shift based assignments, quality = 0.242, support = 0.0194, residual support = 0.0194: HG2 LYS+ 56 - HN PHE 62 6.00 +/- 0.74 98.285% * 19.1739% (0.25 0.02 0.02) = 97.057% kept QG2 THR 91 - HN PHE 62 14.43 +/- 0.35 0.645% * 68.9616% (0.90 0.02 0.02) = 2.289% QD1 ILE 38 - HN PHE 62 13.29 +/- 0.54 1.070% * 11.8645% (0.15 0.02 0.02) = 0.654% Distance limit 5.50 A violated in 11 structures by 0.59 A, eliminated. Peak unassigned. Peak 1264 (0.75, 8.87, 122.18 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 4.38, residual support = 27.2: QG1 VAL 61 - HN PHE 62 2.20 +/- 0.18 99.997% * 95.8818% (0.18 4.38 27.19) = 100.000% kept QG2 VAL 71 - HN PHE 62 12.88 +/- 0.31 0.003% * 2.5006% (1.00 0.02 0.02) = 0.000% QD1 LEU 43 - HN PHE 62 15.91 +/- 0.67 0.001% * 1.6176% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1265 (0.31, 8.87, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 3.71, residual support = 12.4: QD1 ILE 24 - HN PHE 62 4.22 +/- 0.27 94.759% * 96.3793% (0.34 3.71 12.39) = 99.936% kept QD1 LEU 63 - HN PHE 62 7.00 +/- 0.14 4.838% * 1.1068% (0.73 0.02 20.44) = 0.059% QG1 VAL 71 - HN PHE 62 11.13 +/- 0.29 0.298% * 1.1068% (0.73 0.02 0.02) = 0.004% QG1 VAL 7 - HN PHE 62 13.31 +/- 0.57 0.104% * 1.4070% (0.92 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1266 (1.92, 9.36, 123.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.64, residual support = 18.5: HB2 LYS+ 60 - HN VAL 61 4.01 +/- 0.36 99.691% * 97.7770% (1.00 4.64 18.47) = 99.999% kept HB3 GLU- 16 - HN VAL 61 13.94 +/- 1.24 0.074% * 0.4213% (1.00 0.02 0.02) = 0.000% HB3 TYR 31 - HN VAL 61 14.14 +/- 0.82 0.062% * 0.3778% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 61 13.18 +/- 0.68 0.088% * 0.2385% (0.57 0.02 0.02) = 0.000% QG PRO 37 - HN VAL 61 14.53 +/- 0.37 0.049% * 0.3654% (0.87 0.02 0.02) = 0.000% HB VAL 71 - HN VAL 61 16.67 +/- 0.50 0.021% * 0.3059% (0.73 0.02 0.02) = 0.000% QB GLU- 6 - HN VAL 61 18.89 +/- 0.68 0.010% * 0.4203% (1.00 0.02 0.02) = 0.000% HB3 GLU- 77 - HN VAL 61 20.85 +/- 0.68 0.006% * 0.0938% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1267 (1.74, 9.36, 123.50 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 4.26, residual support = 73.5: O HB VAL 61 - HN VAL 61 2.51 +/- 0.07 99.822% * 97.2152% (0.69 4.26 73.52) = 99.999% kept HB3 PRO 25 - HN VAL 61 8.00 +/- 0.36 0.097% * 0.6281% (0.95 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN VAL 61 8.47 +/- 0.26 0.070% * 0.4822% (0.73 0.02 28.64) = 0.000% HB ILE 14 - HN VAL 61 12.05 +/- 0.76 0.009% * 0.6508% (0.98 0.02 0.02) = 0.000% HG12 ILE 38 - HN VAL 61 16.43 +/- 0.50 0.001% * 0.3232% (0.49 0.02 0.02) = 0.000% HB ILE 95 - HN VAL 61 19.70 +/- 0.49 0.000% * 0.2977% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN VAL 61 27.64 +/- 0.45 0.000% * 0.4027% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.40, 9.36, 123.50 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.5, residual support = 18.5: HB3 LYS+ 60 - HN VAL 61 2.88 +/- 0.37 99.992% * 99.3830% (0.87 4.50 18.47) = 100.000% kept QB ALA 2 - HN VAL 61 17.00 +/- 2.68 0.005% * 0.2476% (0.49 0.02 0.02) = 0.000% HG13 ILE 38 - HN VAL 61 17.38 +/- 0.88 0.003% * 0.3694% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.15, 9.36, 123.50 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 0.0188, residual support = 39.1: HD3 LYS+ 56 - HN VAL 61 8.53 +/- 0.66 94.720% * 13.3841% (0.41 0.02 41.65) = 93.868% kept QG2 VAL 65 - HN VAL 61 14.44 +/- 0.35 4.350% * 14.5958% (0.45 0.02 0.02) = 4.701% HB3 LEU 43 - HN VAL 61 21.60 +/- 0.43 0.391% * 32.4836% (1.00 0.02 0.02) = 0.940% HG3 ARG+ 88 - HN VAL 61 21.24 +/- 0.96 0.443% * 8.1179% (0.25 0.02 0.02) = 0.266% HG3 ARG+ 48 - HN VAL 61 27.31 +/- 0.69 0.097% * 31.4186% (0.97 0.02 0.02) = 0.225% Distance limit 5.50 A violated in 20 structures by 3.03 A, eliminated. Peak unassigned. Peak 1270 (0.78, 9.36, 123.50 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 4.89, residual support = 73.5: QG2 VAL 61 - HN VAL 61 3.58 +/- 0.12 97.837% * 98.5036% (0.69 4.89 73.52) = 99.996% kept HG LEU 22 - HN VAL 61 9.04 +/- 1.33 0.541% * 0.3555% (0.61 0.02 0.02) = 0.002% HG13 ILE 24 - HN VAL 61 7.18 +/- 0.52 1.584% * 0.0904% (0.15 0.02 9.78) = 0.001% QG2 VAL 71 - HN VAL 61 14.34 +/- 0.42 0.024% * 0.1630% (0.28 0.02 0.02) = 0.000% QG2 ILE 96 - HN VAL 61 17.98 +/- 0.50 0.006% * 0.5084% (0.87 0.02 0.02) = 0.000% HB2 LEU 76 - HN VAL 61 17.60 +/- 0.58 0.007% * 0.3791% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1271 (4.22, 7.49, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.81, residual support = 44.7: O HA GLU- 59 - HN LYS+ 60 3.27 +/- 0.04 99.911% * 99.0976% (0.65 6.81 44.69) = 100.000% kept HD2 PRO 33 - HN LYS+ 60 10.66 +/- 0.33 0.084% * 0.4339% (0.97 0.02 0.02) = 0.000% HA PHE 13 - HN LYS+ 60 17.84 +/- 1.36 0.004% * 0.3436% (0.76 0.02 0.02) = 0.000% HA ASN 75 - HN LYS+ 60 25.98 +/- 0.56 0.000% * 0.1250% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1272 (4.01, 7.49, 118.10 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.51, residual support = 10.5: HA1 GLY 58 - HN LYS+ 60 4.60 +/- 0.05 99.958% * 97.9755% (1.00 3.51 10.52) = 100.000% kept HA2 GLY 66 - HN LYS+ 60 19.96 +/- 0.65 0.015% * 0.4067% (0.73 0.02 0.02) = 0.000% HA SER 15 - HN LYS+ 60 19.79 +/- 0.55 0.016% * 0.1729% (0.31 0.02 0.02) = 0.000% HA1 GLY 5 - HN LYS+ 60 25.37 +/- 1.35 0.004% * 0.3848% (0.69 0.02 0.02) = 0.000% HA LYS+ 72 - HN LYS+ 60 25.00 +/- 0.50 0.004% * 0.2102% (0.38 0.02 0.02) = 0.000% HB2 SER 46 - HN LYS+ 60 31.01 +/- 1.09 0.001% * 0.5552% (0.99 0.02 0.02) = 0.000% HA2 GLY 98 - HN LYS+ 60 29.21 +/- 0.79 0.002% * 0.2947% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1273 (3.62, 7.49, 118.10 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.51, residual support = 10.5: HA2 GLY 58 - HN LYS+ 60 3.54 +/- 0.04 99.991% * 99.4808% (0.98 3.51 10.52) = 100.000% kept HD2 PRO 37 - HN LYS+ 60 16.88 +/- 0.54 0.009% * 0.5192% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.92, 7.49, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 0.0196, residual support = 0.0196: QB ASN 29 - HN LYS+ 60 8.32 +/- 0.21 88.467% * 57.6940% (1.00 0.02 0.02) = 98.025% kept QE LYS+ 17 - HN LYS+ 60 12.54 +/- 1.21 9.379% * 7.8080% (0.14 0.02 0.02) = 1.406% HB3 PHE 9 - HN LYS+ 60 15.79 +/- 0.54 1.936% * 12.8447% (0.22 0.02 0.02) = 0.478% HB2 TYR 93 - HN LYS+ 60 22.72 +/- 0.68 0.219% * 21.6532% (0.38 0.02 0.02) = 0.091% Distance limit 5.50 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 1275 (2.18, 7.49, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.135, support = 6.33, residual support = 44.7: HB2 GLU- 59 - HN LYS+ 60 4.34 +/- 0.10 99.903% * 88.9716% (0.14 6.33 44.69) = 99.998% kept QB GLU- 68 - HN LYS+ 60 17.08 +/- 0.39 0.027% * 1.9177% (0.92 0.02 0.02) = 0.001% HB2 LEU 42 - HN LYS+ 60 19.03 +/- 0.42 0.014% * 1.9652% (0.95 0.02 0.02) = 0.000% HB2 PHE 84 - HN LYS+ 60 18.17 +/- 0.79 0.020% * 1.1762% (0.57 0.02 0.02) = 0.000% QG GLU- 6 - HN LYS+ 60 20.72 +/- 0.81 0.009% * 1.5876% (0.76 0.02 0.02) = 0.000% HB2 LEU 82 - HN LYS+ 60 18.79 +/- 0.85 0.016% * 0.5180% (0.25 0.02 0.02) = 0.000% QG GLU- 77 - HN LYS+ 60 21.35 +/- 0.73 0.007% * 1.0112% (0.49 0.02 0.02) = 0.000% HB2 GLU- 77 - HN LYS+ 60 24.98 +/- 0.63 0.003% * 1.5085% (0.73 0.02 0.02) = 0.000% HB2 MET 101 - HN LYS+ 60 31.53 +/- 1.73 0.001% * 1.3439% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1276 (1.92, 7.49, 118.10 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 79.3: O HB2 LYS+ 60 - HN LYS+ 60 2.52 +/- 0.26 99.990% * 98.4394% (1.00 6.66 79.25) = 100.000% kept QG PRO 37 - HN LYS+ 60 14.61 +/- 0.51 0.003% * 0.2565% (0.87 0.02 0.02) = 0.000% HB3 GLU- 16 - HN LYS+ 60 16.29 +/- 1.31 0.002% * 0.2957% (1.00 0.02 0.02) = 0.000% HB3 TYR 31 - HN LYS+ 60 16.55 +/- 0.82 0.002% * 0.2652% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 60 15.45 +/- 0.62 0.002% * 0.1674% (0.57 0.02 0.02) = 0.000% QB GLU- 6 - HN LYS+ 60 21.69 +/- 0.66 0.000% * 0.2951% (1.00 0.02 0.02) = 0.000% HB VAL 71 - HN LYS+ 60 20.64 +/- 0.52 0.000% * 0.2148% (0.73 0.02 0.02) = 0.000% HB3 GLU- 77 - HN LYS+ 60 24.69 +/- 0.80 0.000% * 0.0658% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1277 (1.71, 7.49, 118.10 ppm): 8 chemical-shift based assignments, quality = 0.341, support = 4.1, residual support = 79.2: QD LYS+ 60 - HN LYS+ 60 3.96 +/- 0.89 87.163% * 94.0045% (0.34 4.11 79.25) = 99.903% kept HG LEU 26 - HN LYS+ 60 6.30 +/- 0.85 11.042% * 0.5518% (0.41 0.02 11.81) = 0.074% HB2 GLU- 23 - HN LYS+ 60 8.62 +/- 0.45 1.300% * 1.1642% (0.87 0.02 0.02) = 0.018% HB3 PRO 25 - HN LYS+ 60 10.62 +/- 0.25 0.358% * 0.6017% (0.45 0.02 0.02) = 0.003% QB GLU- 30 - HN LYS+ 60 13.48 +/- 0.31 0.084% * 0.8140% (0.61 0.02 0.02) = 0.001% HG12 ILE 38 - HN LYS+ 60 18.03 +/- 0.54 0.016% * 1.2389% (0.92 0.02 0.02) = 0.000% HB ILE 14 - HN LYS+ 60 15.58 +/- 0.81 0.037% * 0.5037% (0.38 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN LYS+ 60 31.57 +/- 0.38 0.001% * 1.1210% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1278 (1.41, 7.49, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.66, residual support = 79.3: O HB3 LYS+ 60 - HN LYS+ 60 3.38 +/- 0.25 99.968% * 98.6848% (0.41 6.66 79.25) = 100.000% kept HB2 LEU 63 - HN LYS+ 60 13.43 +/- 0.28 0.027% * 0.2707% (0.38 0.02 0.02) = 0.000% HG13 ILE 38 - HN LYS+ 60 18.78 +/- 0.91 0.004% * 0.7212% (1.00 0.02 0.02) = 0.000% HB3 ASN 74 - HN LYS+ 60 25.75 +/- 0.73 0.001% * 0.3233% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1279 (0.90, 7.49, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.511, support = 2.22, residual support = 6.96: QD2 LEU 26 - HN LYS+ 60 4.48 +/- 0.36 51.045% * 57.8016% (0.87 3.76 11.81) = 58.920% kept QD1 LEU 26 - HN LYS+ 60 4.49 +/- 0.08 48.948% * 42.0260% (0.65 3.67 11.81) = 41.080% QD1 ILE 85 - HN LYS+ 60 20.24 +/- 1.22 0.007% * 0.1724% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1280 (7.28, 7.49, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 0.0167, residual support = 0.0167: QD PHE 36 - HN LYS+ 60 14.79 +/- 0.35 69.390% * 52.6688% (1.00 0.02 0.02) = 83.457% kept HN ILE 14 - HN LYS+ 60 17.18 +/- 0.88 29.313% * 23.6656% (0.45 0.02 0.02) = 15.841% HN SER 49 - HN LYS+ 60 28.70 +/- 0.36 1.297% * 23.6656% (0.45 0.02 0.02) = 0.701% Distance limit 5.50 A violated in 20 structures by 9.29 A, eliminated. Peak unassigned. Peak 1281 (9.16, 7.49, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HN TYR 81 - HN LYS+ 60 23.41 +/- 0.77 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 17.91 A, eliminated. Peak unassigned. Peak 1282 (9.33, 7.49, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 4.82, residual support = 18.5: HN VAL 61 - HN LYS+ 60 4.49 +/- 0.02 100.000% *100.0000% (0.28 4.82 18.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1283 (9.27, 8.87, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.41, residual support = 15.4: T HN LYS+ 55 - HN PHE 62 2.70 +/- 0.23 99.994% * 98.7555% (0.76 4.41 15.41) = 100.000% kept HN GLN 83 - HN PHE 62 16.31 +/- 0.35 0.002% * 0.4897% (0.84 0.02 0.02) = 0.000% HN LEU 43 - HN PHE 62 16.37 +/- 0.25 0.002% * 0.4694% (0.80 0.02 0.02) = 0.000% HN ARG+ 90 - HN PHE 62 17.36 +/- 0.40 0.002% * 0.2854% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1284 (9.54, 8.90, 120.48 ppm): 2 chemical-shift based assignments, quality = 0.00807, support = 3.42, residual support = 13.6: HN PHE 92 - HN ASP- 41 2.95 +/- 0.26 99.981% * 88.7446% (0.01 3.42 13.61) = 99.998% kept T HN PHE 92 - HN LEU 63 12.58 +/- 0.39 0.019% * 11.2554% (0.18 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1285 (9.30, 8.76, 114.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 0.02, residual support = 0.02: HN LEU 43 - HN THR 64 12.96 +/- 0.38 100.000% *100.0000% (0.65 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.46 A, eliminated. Peak unassigned. Peak 1286 (4.42, 8.93, 125.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 3.39, residual support = 15.5: HB THR 64 - HN VAL 65 2.25 +/- 0.19 99.947% * 97.4912% (0.57 3.39 15.46) = 99.999% kept HA TRP 67 - HN VAL 65 8.05 +/- 0.10 0.052% * 0.9378% (0.92 0.02 0.02) = 0.001% HA GLU- 6 - HN VAL 65 24.95 +/- 0.54 0.000% * 0.5752% (0.57 0.02 0.02) = 0.000% HA1 GLY 98 - HN VAL 65 28.02 +/- 0.24 0.000% * 0.9958% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1287 (5.04, 9.37, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.34, support = 2.63, residual support = 8.66: O HA1 GLY 66 - HN GLY 66 2.72 +/- 0.27 99.988% * 97.0713% (0.34 2.63 8.66) = 100.000% kept HA VAL 94 - HN GLY 66 13.54 +/- 0.27 0.007% * 0.8114% (0.37 0.02 0.02) = 0.000% HA LYS+ 56 - HN GLY 66 15.42 +/- 0.30 0.004% * 0.6011% (0.28 0.02 0.02) = 0.000% HA LYS+ 80 - HN GLY 66 19.74 +/- 0.36 0.001% * 1.1375% (0.52 0.02 0.02) = 0.000% HA PHE 9 - HN GLY 66 20.05 +/- 0.31 0.001% * 0.3786% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1288 (6.99, 9.50, 127.32 ppm): 6 chemical-shift based assignments, quality = 0.482, support = 2.68, residual support = 49.9: HE3 TRP 67 - HN TRP 67 5.21 +/- 0.17 40.482% * 73.6744% (0.73 4.03 75.16) = 66.419% kept HN PHE 70 - HN TRP 67 4.89 +/- 0.16 58.963% * 25.5729% (0.45 2.27 1.41) = 33.579% HE ARG+ 90 - HN TRP 67 15.59 +/- 0.85 0.060% * 0.4854% (0.97 0.02 0.02) = 0.001% HZ2 TRP 50 - HN TRP 67 11.88 +/- 0.24 0.289% * 0.0776% (0.15 0.02 0.02) = 0.000% HH2 TRP 50 - HN TRP 67 12.95 +/- 0.29 0.173% * 0.0776% (0.15 0.02 0.02) = 0.000% QD TYR 97 - HN TRP 67 17.02 +/- 0.23 0.033% * 0.1120% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1289 (8.19, 10.45, 130.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.35, residual support = 16.6: T HN SER 21 - HE1 TRP 67 3.16 +/- 0.41 90.237% * 98.8879% (0.87 4.35 16.63) = 99.978% kept HN SER 19 - HE1 TRP 67 4.66 +/- 0.26 9.739% * 0.1968% (0.38 0.02 0.02) = 0.021% HN ILE 96 - HE1 TRP 67 13.20 +/- 0.29 0.021% * 0.0710% (0.14 0.02 0.02) = 0.000% HN ILE 38 - HE1 TRP 67 19.53 +/- 0.36 0.002% * 0.4841% (0.92 0.02 0.02) = 0.000% HN GLU- 6 - HE1 TRP 67 23.84 +/- 0.66 0.001% * 0.3602% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1291 (8.01, 7.37, 117.34 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 6.31, residual support = 108.7: HD21 ASN 69 - HN ASN 69 4.23 +/- 0.39 99.305% * 98.1932% (0.65 6.31 108.74) = 99.998% kept HN SER 18 - HN ASN 69 10.66 +/- 0.28 0.444% * 0.2725% (0.57 0.02 0.02) = 0.001% HN ASP- 44 - HN ASN 69 11.96 +/- 0.31 0.220% * 0.4771% (0.99 0.02 0.02) = 0.001% HN LEU 26 - HN ASN 69 22.10 +/- 0.35 0.005% * 0.4771% (0.99 0.02 0.02) = 0.000% HN ALA 34 - HN ASN 69 19.51 +/- 0.48 0.012% * 0.1642% (0.34 0.02 0.02) = 0.000% HN PHE 28 - HN ASN 69 21.78 +/- 0.37 0.006% * 0.1979% (0.41 0.02 0.02) = 0.000% HN ASP- 87 - HN ASN 69 20.98 +/- 0.76 0.008% * 0.0843% (0.18 0.02 0.02) = 0.000% HN THR 4 - HN ASN 69 30.09 +/- 1.55 0.001% * 0.1338% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1292 (7.11, 8.00, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 3.62, residual support = 108.7: O HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 99.999% * 99.0383% (0.86 3.62 108.74) = 100.000% kept QD PHE 92 - HD21 ASN 69 12.42 +/- 0.69 0.001% * 0.3320% (0.52 0.02 0.02) = 0.000% QD PHE 28 - HD21 ASN 69 20.69 +/- 1.30 0.000% * 0.6296% (0.99 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1293 (8.02, 7.10, 112.96 ppm): 6 chemical-shift based assignments, quality = 0.222, support = 3.62, residual support = 108.7: O T HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.999% * 93.2786% (0.22 3.62 108.74) = 100.000% kept HN ASP- 44 - HD22 ASN 69 13.67 +/- 0.69 0.000% * 1.4980% (0.65 0.02 0.02) = 0.000% T HN SER 18 - HD22 ASN 69 14.77 +/- 0.49 0.000% * 0.4056% (0.17 0.02 0.02) = 0.000% HN ASP- 87 - HD22 ASN 69 23.07 +/- 1.20 0.000% * 1.3110% (0.56 0.02 0.02) = 0.000% T HN PHE 28 - HD22 ASN 69 25.10 +/- 0.99 0.000% * 2.0087% (0.87 0.02 0.02) = 0.000% HN LEU 26 - HD22 ASN 69 25.55 +/- 0.99 0.000% * 1.4980% (0.65 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1294 (8.10, 8.90, 120.48 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.3, residual support = 47.6: T HN LEU 22 - HN LEU 63 1.62 +/- 0.08 99.968% * 99.5693% (0.65 5.30 47.57) = 100.000% kept HN MET 54 - HN LEU 63 7.13 +/- 0.40 0.015% * 0.0896% (0.15 0.02 55.98) = 0.000% HN MET 54 - HN ASP- 41 7.23 +/- 0.34 0.014% * 0.0041% (0.01 0.02 0.02) = 0.000% HN ASP- 89 - HN ASP- 41 9.63 +/- 0.38 0.003% * 0.0141% (0.02 0.02 0.02) = 0.000% HN ASP- 89 - HN LEU 63 19.10 +/- 0.79 0.000% * 0.3056% (0.53 0.02 0.02) = 0.000% HN LEU 22 - HN ASP- 41 12.14 +/- 0.34 0.001% * 0.0173% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1295 (7.15, 8.90, 120.48 ppm): 8 chemical-shift based assignments, quality = 0.0206, support = 5.22, residual support = 13.6: QD PHE 92 - HN ASP- 41 3.73 +/- 0.66 96.432% * 62.5717% (0.02 5.24 13.61) = 99.587% kept HZ2 TRP 67 - HN LEU 63 8.14 +/- 0.37 1.329% * 11.3292% (0.98 0.02 1.49) = 0.248% QD PHE 92 - HN LEU 63 7.98 +/- 0.37 1.647% * 5.1819% (0.45 0.02 0.02) = 0.141% HN PHE 32 - HN LEU 63 13.09 +/- 0.27 0.076% * 11.5581% (1.00 0.02 0.02) = 0.015% HD1 TRP 50 - HN LEU 63 14.36 +/- 0.36 0.042% * 7.9393% (0.69 0.02 0.02) = 0.006% HN PHE 32 - HN ASP- 41 10.93 +/- 0.47 0.247% * 0.5323% (0.05 0.02 0.02) = 0.002% HD1 TRP 50 - HN ASP- 41 11.39 +/- 0.21 0.171% * 0.3657% (0.03 0.02 0.02) = 0.001% HZ2 TRP 67 - HN ASP- 41 13.75 +/- 0.36 0.057% * 0.5218% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1296 (6.94, 8.90, 120.48 ppm): 6 chemical-shift based assignments, quality = 0.105, support = 0.0136, residual support = 0.0136: HN PHE 70 - HN LEU 63 11.38 +/- 0.36 41.222% * 15.6296% (0.15 0.02 0.02) = 68.198% kept QD TYR 97 - HN LEU 63 16.69 +/- 0.35 4.148% * 34.5531% (0.34 0.02 0.02) = 15.172% HH2 TRP 50 - HN LEU 63 18.65 +/- 0.37 2.114% * 45.4145% (0.45 0.02 0.02) = 10.161% HH2 TRP 50 - HN ASP- 41 13.58 +/- 0.42 14.334% * 2.0916% (0.02 0.02 0.02) = 3.173% HN PHE 70 - HN ASP- 41 11.75 +/- 0.32 34.004% * 0.7198% (0.01 0.02 0.02) = 2.591% QD TYR 97 - HN ASP- 41 16.66 +/- 0.30 4.179% * 1.5914% (0.02 0.02 0.02) = 0.704% Distance limit 5.50 A violated in 20 structures by 5.88 A, eliminated. Peak unassigned. Peak 1297 (5.27, 8.90, 120.48 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.78, residual support = 20.4: O HA PHE 62 - HN LEU 63 2.24 +/- 0.04 99.560% * 98.4294% (0.84 3.78 20.44) = 100.000% kept HA VAL 52 - HN LEU 63 9.25 +/- 0.24 0.021% * 0.6222% (1.00 0.02 34.15) = 0.000% HA VAL 52 - HN ASP- 41 7.11 +/- 0.16 0.100% * 0.0287% (0.05 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 41 6.07 +/- 0.07 0.254% * 0.0108% (0.02 0.02 0.02) = 0.000% HA TYR 93 - HN ASP- 41 7.75 +/- 0.26 0.060% * 0.0287% (0.05 0.02 0.02) = 0.000% HA TYR 93 - HN LEU 63 14.14 +/- 0.29 0.002% * 0.6222% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 63 14.39 +/- 0.31 0.001% * 0.2340% (0.38 0.02 0.02) = 0.000% HA PHE 62 - HN ASP- 41 13.26 +/- 0.35 0.002% * 0.0240% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1298 (0.31, 8.90, 120.48 ppm): 8 chemical-shift based assignments, quality = 0.191, support = 2.02, residual support = 4.06: QD1 ILE 24 - HN LEU 63 3.24 +/- 0.31 80.668% * 20.4790% (0.34 3.61 7.25) = 55.949% kept QD1 LEU 63 - HN LEU 63 4.26 +/- 0.09 16.477% * 78.9315% (0.73 6.54 163.93) = 44.046% QG1 VAL 71 - HN LEU 63 7.56 +/- 0.30 0.531% * 0.2412% (0.73 0.02 0.02) = 0.004% QD1 LEU 63 - HN ASP- 41 6.25 +/- 0.31 1.671% * 0.0111% (0.03 0.02 0.02) = 0.001% QG1 VAL 7 - HN LEU 63 13.52 +/- 0.62 0.016% * 0.3067% (0.92 0.02 0.02) = 0.000% QG1 VAL 7 - HN ASP- 41 9.20 +/- 0.80 0.178% * 0.0141% (0.04 0.02 0.02) = 0.000% QD1 ILE 24 - HN ASP- 41 8.09 +/- 0.32 0.393% * 0.0052% (0.02 0.02 0.02) = 0.000% QG1 VAL 71 - HN ASP- 41 10.78 +/- 0.39 0.065% * 0.0111% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1299 (0.57, 8.90, 120.48 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 7.53, residual support = 163.8: QD2 LEU 63 - HN LEU 63 3.89 +/- 0.09 74.037% * 99.6306% (0.65 7.53 163.93) = 99.909% kept QD2 LEU 22 - HN LEU 63 4.90 +/- 0.29 19.468% * 0.3415% (0.84 0.02 47.57) = 0.090% QD2 LEU 63 - HN ASP- 41 5.90 +/- 0.29 6.336% * 0.0122% (0.03 0.02 0.02) = 0.001% QD2 LEU 22 - HN ASP- 41 10.90 +/- 0.46 0.159% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.84, 8.90, 120.48 ppm): 8 chemical-shift based assignments, quality = 0.0425, support = 5.52, residual support = 33.1: QG2 VAL 40 - HN ASP- 41 3.00 +/- 0.33 87.021% * 81.4787% (0.04 5.52 33.10) = 99.915% kept QG2 VAL 40 - HN LEU 63 7.29 +/- 0.30 0.461% * 6.4066% (0.92 0.02 0.02) = 0.042% QD2 LEU 43 - HN ASP- 41 4.26 +/- 0.21 12.344% * 0.2196% (0.03 0.02 11.20) = 0.038% QD1 ILE 14 - HN LEU 63 10.81 +/- 0.32 0.049% * 4.2094% (0.61 0.02 0.02) = 0.003% QD2 LEU 43 - HN LEU 63 11.99 +/- 0.30 0.025% * 4.7672% (0.69 0.02 0.02) = 0.002% QD1 ILE 95 - HN LEU 63 13.25 +/- 0.28 0.013% * 2.6047% (0.38 0.02 0.02) = 0.000% QD1 ILE 95 - HN ASP- 41 9.71 +/- 0.26 0.085% * 0.1200% (0.02 0.02 0.02) = 0.000% QD1 ILE 14 - HN ASP- 41 18.18 +/- 0.45 0.002% * 0.1939% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.98, 8.90, 120.48 ppm): 12 chemical-shift based assignments, quality = 0.945, support = 5.16, residual support = 40.3: QG2 THR 64 - HN LEU 63 4.94 +/- 0.12 13.917% * 98.3979% (0.95 5.16 40.38) = 99.918% kept QG1 VAL 40 - HN ASP- 41 4.12 +/- 0.18 40.908% * 0.0184% (0.05 0.02 33.10) = 0.055% QG1 VAL 40 - HN LEU 63 8.70 +/- 0.30 0.464% * 0.3994% (0.99 0.02 0.02) = 0.014% QG2 THR 91 - HN ASP- 41 4.12 +/- 0.47 42.947% * 0.0029% (0.01 0.02 20.76) = 0.009% HG LEU 76 - HN LEU 63 12.64 +/- 1.02 0.054% * 0.3994% (0.99 0.02 0.02) = 0.002% QD1 ILE 38 - HN ASP- 41 7.64 +/- 0.76 1.179% * 0.0166% (0.04 0.02 0.02) = 0.001% QD1 ILE 38 - HN LEU 63 14.23 +/- 0.63 0.024% * 0.3614% (0.90 0.02 0.02) = 0.001% QG2 THR 64 - HN ASP- 41 9.36 +/- 0.36 0.294% * 0.0176% (0.04 0.02 0.02) = 0.000% QG2 ILE 85 - HN LEU 63 15.96 +/- 0.47 0.012% * 0.2926% (0.73 0.02 0.02) = 0.000% QG2 THR 91 - HN LEU 63 12.99 +/- 0.37 0.041% * 0.0622% (0.15 0.02 0.02) = 0.000% QG2 ILE 85 - HN ASP- 41 10.74 +/- 0.48 0.139% * 0.0135% (0.03 0.02 0.02) = 0.000% HG LEU 76 - HN ASP- 41 14.79 +/- 0.66 0.019% * 0.0184% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1302 (2.52, 8.90, 120.48 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 5.31, residual support = 20.4: QB PHE 62 - HN LEU 63 3.15 +/- 0.13 58.794% * 98.6722% (0.84 5.31 20.44) = 99.988% kept O HB3 ASP- 41 - HN ASP- 41 3.44 +/- 0.29 36.815% * 0.0178% (0.04 0.02 30.18) = 0.011% HB2 ARG+ 90 - HN ASP- 41 4.94 +/- 0.29 4.356% * 0.0124% (0.03 0.02 0.02) = 0.001% HB3 ASP- 41 - HN LEU 63 13.95 +/- 0.38 0.008% * 0.3860% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 90 - HN LEU 63 14.71 +/- 0.41 0.006% * 0.2699% (0.61 0.02 0.02) = 0.000% HB3 ASN 75 - HN LEU 63 16.95 +/- 0.46 0.002% * 0.4209% (0.95 0.02 0.02) = 0.000% HB3 TYR 81 - HN LEU 63 16.22 +/- 0.50 0.003% * 0.0881% (0.20 0.02 0.02) = 0.000% QB PHE 62 - HN ASP- 41 12.98 +/- 0.34 0.012% * 0.0171% (0.04 0.02 0.02) = 0.000% HG3 MET 1 - HN LEU 63 25.99 +/- 3.37 0.000% * 0.0881% (0.20 0.02 0.02) = 0.000% HB3 ASN 75 - HN ASP- 41 20.17 +/- 0.58 0.001% * 0.0194% (0.04 0.02 0.02) = 0.000% HB3 TYR 81 - HN ASP- 41 18.99 +/- 0.41 0.001% * 0.0041% (0.01 0.02 0.02) = 0.000% HG3 MET 1 - HN ASP- 41 22.10 +/- 2.61 0.001% * 0.0041% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1303 (1.30, 8.90, 120.48 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 6.27, residual support = 157.3: O HB3 LEU 63 - HN LEU 63 2.15 +/- 0.13 96.998% * 35.0171% (0.18 6.53 163.93) = 95.952% kept HG LEU 63 - HN LEU 63 4.07 +/- 0.38 2.239% * 63.9972% (0.34 6.13 163.93) = 4.048% QG2 THR 51 - HN ASP- 41 4.99 +/- 0.23 0.678% * 0.0160% (0.03 0.02 2.77) = 0.000% QG LYS+ 60 - HN LEU 63 8.91 +/- 0.38 0.022% * 0.1526% (0.25 0.02 0.02) = 0.000% HG12 ILE 14 - HN LEU 63 11.16 +/- 0.97 0.006% * 0.3220% (0.53 0.02 0.02) = 0.000% QG2 THR 51 - HN LEU 63 11.26 +/- 0.21 0.005% * 0.3465% (0.57 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 63 10.69 +/- 0.33 0.007% * 0.1072% (0.18 0.02 0.02) = 0.000% HG LEU 63 - HN ASP- 41 8.32 +/- 0.38 0.030% * 0.0096% (0.02 0.02 0.02) = 0.000% HB3 LEU 63 - HN ASP- 41 10.08 +/- 0.38 0.010% * 0.0049% (0.01 0.02 0.02) = 0.000% QB ALA 34 - HN ASP- 41 11.87 +/- 0.16 0.004% * 0.0049% (0.01 0.02 0.02) = 0.000% QG LYS+ 60 - HN ASP- 41 17.45 +/- 0.51 0.000% * 0.0070% (0.01 0.02 0.02) = 0.000% HG12 ILE 14 - HN ASP- 41 20.30 +/- 1.12 0.000% * 0.0148% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1304 (1.40, 8.90, 120.48 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 0.0194, residual support = 0.0194: HB3 LYS+ 60 - HN LEU 63 8.29 +/- 0.38 72.705% * 39.8609% (0.87 0.02 0.02) = 97.136% kept HG13 ILE 38 - HN ASP- 41 10.19 +/- 0.75 22.407% * 1.5368% (0.03 0.02 0.02) = 1.154% HG13 ILE 38 - HN LEU 63 17.10 +/- 0.95 0.976% * 33.3687% (0.73 0.02 0.02) = 1.092% QB ALA 2 - HN LEU 63 19.12 +/- 2.29 0.650% * 22.3677% (0.49 0.02 0.02) = 0.487% QB ALA 2 - HN ASP- 41 15.45 +/- 1.96 2.603% * 1.0302% (0.02 0.02 0.02) = 0.090% HB3 LYS+ 60 - HN ASP- 41 18.15 +/- 0.54 0.658% * 1.8358% (0.04 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 20 structures by 2.79 A, eliminated. Peak unassigned. Peak 1305 (1.82, 8.90, 120.48 ppm): 20 chemical-shift based assignments, quality = 0.523, support = 0.601, residual support = 4.01: HB ILE 24 - HN LEU 63 5.74 +/- 0.34 15.124% * 75.0456% (0.95 1.09 7.25) = 55.325% kept QB MET 54 - HN LEU 63 4.70 +/- 0.96 50.406% * 18.1010% (0.18 1.41 55.98) = 44.473% HD3 PRO 25 - HN LEU 63 9.00 +/- 0.28 1.021% * 1.4489% (0.99 0.02 0.02) = 0.072% HG3 PRO 33 - HN LEU 63 9.22 +/- 0.19 0.905% * 0.7115% (0.49 0.02 0.02) = 0.031% HB3 ARG+ 90 - HN ASP- 41 6.47 +/- 0.43 8.315% * 0.0562% (0.04 0.02 0.02) = 0.023% HB3 LYS+ 11 - HN LEU 63 9.02 +/- 0.56 1.130% * 0.4064% (0.28 0.02 0.02) = 0.022% HG2 ARG+ 53 - HN LEU 63 9.99 +/- 0.67 0.670% * 0.4512% (0.31 0.02 1.47) = 0.015% HG LEU 42 - HN LEU 63 10.86 +/- 0.98 0.372% * 0.4064% (0.28 0.02 0.02) = 0.007% HG LEU 42 - HN ASP- 41 7.08 +/- 0.64 6.769% * 0.0187% (0.01 0.02 42.98) = 0.006% HG2 ARG+ 53 - HN ASP- 41 6.83 +/- 1.03 5.724% * 0.0208% (0.01 0.02 0.02) = 0.006% HB3 PRO 33 - HN LEU 63 11.57 +/- 0.27 0.232% * 0.4512% (0.31 0.02 0.02) = 0.005% QE MET 10 - HN LEU 63 14.71 +/- 0.58 0.060% * 1.3828% (0.95 0.02 0.02) = 0.004% QB MET 54 - HN ASP- 41 7.18 +/- 0.91 6.667% * 0.0118% (0.01 0.02 0.02) = 0.004% HG3 PRO 33 - HN ASP- 41 8.45 +/- 0.22 1.582% * 0.0328% (0.02 0.02 0.02) = 0.003% HB3 ARG+ 90 - HN LEU 63 16.01 +/- 0.39 0.034% * 1.2210% (0.84 0.02 0.02) = 0.002% HB ILE 24 - HN ASP- 41 11.22 +/- 0.32 0.288% * 0.0637% (0.04 0.02 0.02) = 0.001% HD3 PRO 25 - HN ASP- 41 12.66 +/- 0.58 0.131% * 0.0667% (0.05 0.02 0.02) = 0.000% HB3 PRO 33 - HN ASP- 41 10.47 +/- 0.18 0.422% * 0.0208% (0.01 0.02 0.02) = 0.000% QE MET 10 - HN ASP- 41 14.52 +/- 0.63 0.060% * 0.0637% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 11 - HN ASP- 41 14.05 +/- 1.33 0.088% * 0.0187% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.29 A, eliminated. Peak unassigned. Peak 1306 (2.07, 8.90, 120.48 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 2.49, residual support = 56.0: HG2 MET 54 - HN LEU 63 4.76 +/- 0.74 88.615% * 96.3951% (0.87 2.49 55.98) = 99.961% kept HB2 LYS+ 11 - HN LEU 63 8.62 +/- 0.27 3.130% * 0.8248% (0.92 0.02 0.02) = 0.030% HB2 GLU- 16 - HN LEU 63 11.56 +/- 0.77 0.599% * 0.5780% (0.65 0.02 0.02) = 0.004% HG2 MET 54 - HN ASP- 41 8.74 +/- 0.98 5.534% * 0.0357% (0.04 0.02 0.02) = 0.002% HB3 PRO 37 - HN LEU 63 14.83 +/- 0.29 0.119% * 0.5059% (0.57 0.02 0.02) = 0.001% QB ARG+ 88 - HN ASP- 41 11.20 +/- 1.24 0.969% * 0.0411% (0.05 0.02 0.02) = 0.000% HG3 GLN 83 - HN LEU 63 15.80 +/- 0.65 0.087% * 0.4349% (0.49 0.02 0.02) = 0.000% QB ARG+ 88 - HN LEU 63 19.19 +/- 0.85 0.026% * 0.8915% (1.00 0.02 0.02) = 0.000% HB3 PRO 37 - HN ASP- 41 11.56 +/- 0.19 0.539% * 0.0233% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 11 - HN ASP- 41 13.99 +/- 0.59 0.169% * 0.0380% (0.04 0.02 0.02) = 0.000% HG3 GLN 83 - HN ASP- 41 13.84 +/- 0.79 0.179% * 0.0200% (0.02 0.02 0.02) = 0.000% HB2 MET 1 - HN LEU 63 24.88 +/- 3.03 0.006% * 0.1768% (0.20 0.02 0.02) = 0.000% HB2 GLU- 16 - HN ASP- 41 22.03 +/- 0.75 0.011% * 0.0266% (0.03 0.02 0.02) = 0.000% HB2 MET 1 - HN ASP- 41 21.26 +/- 2.61 0.015% * 0.0081% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1307 (3.49, 8.90, 120.48 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 2.94, residual support = 5.87: HA GLU- 23 - HN LEU 63 3.82 +/- 0.23 97.438% * 98.4709% (0.61 2.94 5.87) = 99.999% kept QB SER 15 - HN LEU 63 12.53 +/- 0.14 0.084% * 0.4545% (0.41 0.02 0.02) = 0.000% HA LEU 76 - HN LEU 63 13.79 +/- 0.43 0.049% * 0.5381% (0.49 0.02 0.02) = 0.000% QB SER 49 - HN ASP- 41 7.26 +/- 0.32 2.272% * 0.0113% (0.01 0.02 0.02) = 0.000% QB SER 49 - HN LEU 63 15.28 +/- 0.31 0.026% * 0.2461% (0.22 0.02 0.02) = 0.000% HD3 PRO 37 - HN LEU 63 16.32 +/- 0.26 0.017% * 0.1936% (0.18 0.02 0.02) = 0.000% HA GLU- 23 - HN ASP- 41 13.95 +/- 0.37 0.043% * 0.0309% (0.03 0.02 0.02) = 0.000% HD3 PRO 37 - HN ASP- 41 13.47 +/- 0.12 0.054% * 0.0089% (0.01 0.02 0.02) = 0.000% HA LEU 76 - HN ASP- 41 17.29 +/- 0.45 0.012% * 0.0248% (0.02 0.02 0.02) = 0.000% QB SER 15 - HN ASP- 41 20.15 +/- 0.47 0.005% * 0.0209% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1308 (3.84, 8.90, 120.48 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 0.0187, residual support = 0.0187: HA GLU- 68 - HN LEU 63 9.32 +/- 0.32 84.444% * 37.3112% (0.98 0.02 0.02) = 93.709% kept HA2 GLY 27 - HN LEU 63 14.96 +/- 0.27 5.042% * 36.7353% (0.97 0.02 0.02) = 5.509% HA GLU- 68 - HN ASP- 41 13.96 +/- 0.34 7.608% * 1.7184% (0.05 0.02 0.02) = 0.389% HA MET 101 - HN LEU 63 22.62 +/- 0.78 0.429% * 21.5506% (0.57 0.02 0.02) = 0.275% HA2 GLY 27 - HN ASP- 41 17.20 +/- 0.39 2.176% * 1.6919% (0.04 0.02 0.02) = 0.110% HA MET 101 - HN ASP- 41 24.50 +/- 1.59 0.301% * 0.9925% (0.03 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 1309 (4.11, 8.90, 120.48 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB SER 19 - HN LEU 63 9.11 +/- 0.51 10.653% * 8.7876% (0.28 0.02 0.02) = 37.776% HB THR 39 - HN ASP- 41 6.39 +/- 0.56 81.174% * 0.8829% (0.03 0.02 0.02) = 28.921% HA GLU- 16 - HN LEU 63 11.73 +/- 0.62 2.363% * 15.3842% (0.49 0.02 0.02) = 14.668% HA LEU 26 - HN LEU 63 11.37 +/- 0.25 2.783% * 8.7876% (0.28 0.02 0.02) = 9.870% HA GLU- 30 - HN LEU 63 15.95 +/- 0.29 0.358% * 31.6058% (1.00 0.02 0.02) = 4.569% HB THR 39 - HN LEU 63 16.37 +/- 0.46 0.298% * 19.1699% (0.61 0.02 0.02) = 2.307% HA ILE 95 - HN LEU 63 16.91 +/- 0.30 0.258% * 11.8620% (0.38 0.02 0.02) = 1.235% HA GLU- 30 - HN ASP- 41 14.61 +/- 0.53 0.619% * 1.4556% (0.05 0.02 0.02) = 0.364% HA ILE 95 - HN ASP- 41 14.25 +/- 0.26 0.716% * 0.5463% (0.02 0.02 0.02) = 0.158% HA LEU 26 - HN ASP- 41 15.19 +/- 0.39 0.494% * 0.4047% (0.01 0.02 0.02) = 0.081% QB SER 19 - HN ASP- 41 17.17 +/- 0.44 0.229% * 0.4047% (0.01 0.02 0.02) = 0.037% HA GLU- 16 - HN ASP- 41 21.83 +/- 0.63 0.055% * 0.7085% (0.02 0.02 0.02) = 0.016% Peak unassigned. Peak 1310 (5.42, 8.76, 114.39 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.2, residual support = 20.2: HA MET 54 - HN THR 64 2.22 +/- 0.25 99.982% * 99.7853% (0.80 5.20 20.22) = 100.000% kept HA THR 51 - HN THR 64 9.80 +/- 0.41 0.018% * 0.2147% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1311 (5.26, 8.76, 114.39 ppm): 5 chemical-shift based assignments, quality = 0.59, support = 1.05, residual support = 4.4: HA PHE 62 - HN THR 64 5.88 +/- 0.33 50.580% * 58.1206% (0.98 1.75 7.31) = 60.171% kept HA VAL 52 - HN THR 64 5.94 +/- 0.46 47.980% * 40.5417% (0.69 1.74 3.06) = 39.814% HA THR 39 - HN THR 64 11.37 +/- 0.32 0.913% * 0.5670% (0.84 0.02 0.02) = 0.011% HA TYR 93 - HN THR 64 14.19 +/- 0.37 0.239% * 0.4663% (0.69 0.02 0.02) = 0.002% HA ARG+ 90 - HN THR 64 13.78 +/- 0.37 0.288% * 0.3044% (0.45 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 13 structures by 0.38 A, eliminated. Peak unassigned. Peak 1312 (5.02, 8.76, 114.39 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.98, residual support = 40.4: O HA LEU 63 - HN THR 64 2.23 +/- 0.04 99.998% * 98.9354% (0.73 4.98 40.38) = 100.000% kept HA VAL 94 - HN THR 64 14.01 +/- 0.33 0.002% * 0.5364% (0.98 0.02 0.02) = 0.000% HA PHE 9 - HN THR 64 16.71 +/- 0.31 0.001% * 0.5282% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1313 (4.72, 8.76, 114.39 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 1.35, residual support = 2.72: HA ARG+ 53 - HN THR 64 4.85 +/- 0.23 70.168% * 95.2779% (1.00 1.35 2.72) = 99.775% kept HA LYS+ 55 - HN THR 64 5.87 +/- 0.45 25.463% * 0.3529% (0.25 0.02 33.93) = 0.134% HA LYS+ 20 - HN THR 64 7.84 +/- 0.48 4.102% * 1.4119% (1.00 0.02 0.02) = 0.086% HA ALA 34 - HN THR 64 12.69 +/- 0.53 0.232% * 1.3386% (0.95 0.02 0.02) = 0.005% HA ILE 85 - HN THR 64 17.66 +/- 0.57 0.030% * 0.4368% (0.31 0.02 0.02) = 0.000% HA HIS 99 - HN THR 64 24.63 +/- 0.48 0.004% * 1.1820% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1314 (4.48, 8.76, 114.39 ppm): 9 chemical-shift based assignments, quality = 0.31, support = 0.0138, residual support = 0.0138: HA VAL 61 - HN THR 64 8.04 +/- 0.48 77.835% * 7.0952% (0.45 0.02 0.02) = 69.067% kept HA LYS+ 60 - HN THR 64 12.12 +/- 0.44 6.583% * 15.6858% (0.99 0.02 0.02) = 12.913% HA ASN 69 - HN THR 64 12.28 +/- 0.59 6.954% * 13.7278% (0.87 0.02 0.02) = 11.938% HB2 SER 18 - HN THR 64 12.68 +/- 0.58 5.448% * 3.9462% (0.25 0.02 0.02) = 2.689% HA VAL 7 - HN THR 64 18.07 +/- 0.50 0.631% * 15.2731% (0.97 0.02 0.02) = 1.205% HA ASN 74 - HN THR 64 18.40 +/- 0.57 0.588% * 14.1931% (0.90 0.02 0.02) = 1.045% HA TYR 31 - HN THR 64 15.34 +/- 0.34 1.669% * 3.1319% (0.20 0.02 0.02) = 0.654% HA ASN 100 - HN THR 64 22.20 +/- 0.68 0.187% * 13.2189% (0.84 0.02 0.02) = 0.308% HA MET 1 - HN THR 64 25.34 +/- 2.77 0.106% * 13.7278% (0.87 0.02 0.02) = 0.181% Distance limit 5.50 A violated in 20 structures by 2.54 A, eliminated. Peak unassigned. Peak 1315 (1.98, 8.76, 114.39 ppm): 5 chemical-shift based assignments, quality = 0.174, support = 5.71, residual support = 20.1: HG3 MET 54 - HN THR 64 4.78 +/- 0.67 79.870% * 95.6562% (0.18 5.73 20.22) = 99.618% kept HB VAL 65 - HN THR 64 6.48 +/- 0.34 16.151% * 1.4566% (0.76 0.02 15.46) = 0.307% HB2 LYS+ 20 - HN THR 64 8.22 +/- 0.70 3.939% * 1.4566% (0.76 0.02 0.02) = 0.075% HB3 GLN 83 - HN THR 64 17.84 +/- 0.33 0.035% * 0.7153% (0.38 0.02 0.02) = 0.000% HB3 MET 1 - HN THR 64 25.15 +/- 2.83 0.005% * 0.7153% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1316 (1.79, 8.76, 114.39 ppm): 7 chemical-shift based assignments, quality = 0.384, support = 1.42, residual support = 1.52: HG2 ARG+ 53 - HN THR 64 6.13 +/- 0.80 27.871% * 67.3314% (0.69 2.54 2.72) = 55.911% kept HD2 LYS+ 55 - HN THR 64 5.55 +/- 0.73 49.008% * 29.9934% (0.65 1.20 33.93) = 43.794% HG3 ARG+ 53 - HN THR 64 6.38 +/- 0.45 18.582% * 0.4064% (0.53 0.02 2.72) = 0.225% HB3 LYS+ 20 - HN THR 64 9.19 +/- 0.53 2.261% * 0.3760% (0.49 0.02 0.02) = 0.025% HB3 LYS+ 17 - HN THR 64 10.47 +/- 1.09 1.088% * 0.7708% (1.00 0.02 0.02) = 0.025% HG LEU 42 - HN THR 64 10.65 +/- 0.94 1.034% * 0.5610% (0.73 0.02 0.02) = 0.017% HG LEU 82 - HN THR 64 14.30 +/- 0.40 0.156% * 0.5610% (0.73 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 18 structures by 0.79 A, eliminated. Peak unassigned. Peak 1317 (1.00, 8.76, 114.39 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 4.72, residual support = 18.0: QG2 THR 64 - HN THR 64 2.01 +/- 0.24 99.917% * 94.4142% (0.15 4.72 18.02) = 99.999% kept QG1 VAL 40 - HN THR 64 6.91 +/- 0.31 0.078% * 0.8844% (0.34 0.02 0.02) = 0.001% QG2 THR 91 - HN THR 64 12.07 +/- 0.57 0.003% * 2.4527% (0.95 0.02 0.02) = 0.000% QD1 ILE 38 - HN THR 64 12.90 +/- 0.66 0.002% * 1.3642% (0.53 0.02 0.02) = 0.000% HG LEU 76 - HN THR 64 14.16 +/- 0.87 0.001% * 0.8844% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1318 (0.31, 8.76, 114.39 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 4.67, residual support = 40.3: QD1 LEU 63 - HN THR 64 4.55 +/- 0.37 70.495% * 98.8411% (0.73 4.68 40.38) = 99.911% kept QD1 ILE 24 - HN THR 64 5.35 +/- 0.17 27.853% * 0.1986% (0.34 0.02 0.02) = 0.079% QG1 VAL 71 - HN THR 64 8.60 +/- 0.34 1.566% * 0.4228% (0.73 0.02 0.02) = 0.009% QG1 VAL 7 - HN THR 64 14.04 +/- 0.60 0.086% * 0.5375% (0.92 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1319 (0.57, 8.76, 114.39 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 5.62, residual support = 40.4: QD2 LEU 63 - HN THR 64 2.40 +/- 0.30 99.912% * 99.5426% (0.65 5.62 40.38) = 100.000% kept QD2 LEU 22 - HN THR 64 7.99 +/- 0.22 0.088% * 0.4574% (0.84 0.02 3.35) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1320 (1.27, 8.76, 114.39 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.3, residual support = 40.4: HB3 LEU 63 - HN THR 64 4.52 +/- 0.17 95.589% * 98.7520% (0.87 4.30 40.38) = 99.984% kept HD2 LYS+ 56 - HN THR 64 9.98 +/- 0.98 1.073% * 0.5013% (0.95 0.02 1.84) = 0.006% QG2 THR 51 - HN THR 64 8.32 +/- 0.31 2.464% * 0.2179% (0.41 0.02 0.02) = 0.006% QD1 LEU 82 - HN THR 64 9.90 +/- 0.34 0.874% * 0.5288% (1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1321 (3.87, 8.93, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.99, residual support = 62.2: O HA VAL 65 - HN VAL 65 2.76 +/- 0.03 99.218% * 98.6217% (0.65 4.99 62.23) = 99.998% kept HB2 SER 21 - HN VAL 65 6.52 +/- 0.55 0.666% * 0.2740% (0.45 0.02 0.02) = 0.002% HA GLU- 68 - HN VAL 65 8.54 +/- 0.15 0.113% * 0.1210% (0.20 0.02 8.92) = 0.000% QD PRO 12 - HN VAL 65 16.16 +/- 0.59 0.003% * 0.3461% (0.57 0.02 0.02) = 0.000% HA MET 101 - HN VAL 65 24.76 +/- 0.72 0.000% * 0.5302% (0.87 0.02 0.02) = 0.000% HA2 GLY 27 - HN VAL 65 21.83 +/- 0.29 0.000% * 0.1070% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1322 (1.98, 8.93, 125.55 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.67, residual support = 62.2: O HB VAL 65 - HN VAL 65 2.39 +/- 0.05 99.122% * 98.8080% (0.76 3.67 62.23) = 99.995% kept HB2 LYS+ 20 - HN VAL 65 5.77 +/- 1.03 0.840% * 0.5390% (0.76 0.02 0.02) = 0.005% HG3 MET 54 - HN VAL 65 9.07 +/- 0.63 0.037% * 0.1235% (0.18 0.02 0.02) = 0.000% HB3 GLN 83 - HN VAL 65 20.58 +/- 0.35 0.000% * 0.2647% (0.38 0.02 0.02) = 0.000% HB3 MET 1 - HN VAL 65 29.14 +/- 2.70 0.000% * 0.2647% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1323 (1.80, 8.93, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.625, support = 0.0125, residual support = 0.0125: HG2 ARG+ 53 - HN VAL 65 7.31 +/- 1.06 26.730% * 24.5355% (1.00 0.02 0.02) = 62.672% kept HD2 LYS+ 55 - HN VAL 65 6.83 +/- 0.82 38.920% * 5.4746% (0.22 0.02 0.02) = 20.361% HG3 ARG+ 53 - HN VAL 65 7.03 +/- 0.63 30.242% * 3.7941% (0.15 0.02 0.02) = 10.965% HB3 LYS+ 17 - HN VAL 65 11.76 +/- 0.99 1.575% * 18.7925% (0.76 0.02 0.02) = 2.829% HG LEU 42 - HN VAL 65 12.37 +/- 0.60 1.057% * 24.5901% (1.00 0.02 0.02) = 2.485% HB ILE 24 - HN VAL 65 12.51 +/- 0.30 0.991% * 3.7941% (0.15 0.02 0.02) = 0.359% HD3 PRO 25 - HN VAL 65 16.08 +/- 0.25 0.217% * 8.3879% (0.34 0.02 0.02) = 0.174% HG LEU 82 - HN VAL 65 16.31 +/- 0.26 0.200% * 6.8370% (0.28 0.02 0.02) = 0.131% QE MET 10 - HN VAL 65 19.70 +/- 0.72 0.068% * 3.7941% (0.15 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 18 structures by 1.91 A, eliminated. Peak unassigned. Peak 1324 (0.98, 8.93, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.71, residual support = 15.5: QG2 THR 64 - HN VAL 65 3.83 +/- 0.13 99.512% * 97.9035% (0.95 3.71 15.46) = 99.997% kept QG1 VAL 40 - HN VAL 65 9.68 +/- 0.34 0.387% * 0.5527% (0.99 0.02 0.02) = 0.002% HG LEU 76 - HN VAL 65 14.81 +/- 0.48 0.031% * 0.5527% (0.99 0.02 0.02) = 0.000% QD1 ILE 38 - HN VAL 65 15.64 +/- 0.63 0.022% * 0.5001% (0.90 0.02 0.02) = 0.000% QG2 THR 91 - HN VAL 65 14.05 +/- 0.61 0.043% * 0.0860% (0.15 0.02 0.02) = 0.000% QG2 ILE 85 - HN VAL 65 19.36 +/- 0.43 0.006% * 0.4049% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.20, 8.93, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.68, residual support = 62.2: QG1 VAL 65 - HN VAL 65 2.00 +/- 0.10 99.981% * 97.1226% (0.61 4.68 62.23) = 100.000% kept QE MET 54 - HN VAL 65 9.21 +/- 0.21 0.011% * 0.6318% (0.92 0.02 0.02) = 0.000% HB3 LEU 42 - HN VAL 65 11.56 +/- 0.34 0.003% * 0.5231% (0.76 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 65 12.66 +/- 0.85 0.002% * 0.3875% (0.57 0.02 0.02) = 0.000% HG3 GLU- 23 - HN VAL 65 14.63 +/- 0.41 0.001% * 0.6844% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 56 - HN VAL 65 13.96 +/- 0.33 0.001% * 0.1707% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 56 - HN VAL 65 13.60 +/- 0.91 0.001% * 0.1199% (0.18 0.02 0.02) = 0.000% QG2 THR 4 - HN VAL 65 24.82 +/- 2.01 0.000% * 0.3601% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1326 (4.50, 9.37, 117.84 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 SER 18 - HN GLY 66 10.68 +/- 0.57 43.681% * 33.2769% (1.00 0.02 0.02) = 49.834% HA LEU 22 - HN GLY 66 10.30 +/- 0.36 53.962% * 26.7053% (0.80 0.02 0.02) = 49.405% HA LYS+ 60 - HN GLY 66 18.40 +/- 0.34 1.680% * 7.4251% (0.22 0.02 0.02) = 0.428% HA VAL 7 - HN GLY 66 22.04 +/- 0.55 0.590% * 13.7110% (0.41 0.02 0.02) = 0.277% HA MET 1 - HN GLY 66 30.90 +/- 2.71 0.087% * 18.8818% (0.56 0.02 0.02) = 0.056% Peak unassigned. Peak 1327 (4.00, 9.37, 117.84 ppm): 7 chemical-shift based assignments, quality = 0.277, support = 1.6, residual support = 8.66: O HA2 GLY 66 - HN GLY 66 2.67 +/- 0.26 99.953% * 83.7526% (0.28 1.60 8.66) = 99.998% kept HA LYS+ 72 - HN GLY 66 10.35 +/- 0.17 0.034% * 3.1439% (0.83 0.02 0.02) = 0.001% HA SER 15 - HN GLY 66 12.66 +/- 0.71 0.010% * 2.8765% (0.76 0.02 0.02) = 0.000% HB2 SER 46 - HN GLY 66 16.63 +/- 0.84 0.002% * 3.0140% (0.80 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLY 66 21.80 +/- 0.39 0.000% * 2.8765% (0.76 0.02 0.02) = 0.000% HA1 GLY 5 - HN GLY 66 28.44 +/- 1.30 0.000% * 3.7556% (1.00 0.02 0.02) = 0.000% HA2 GLY 98 - HN GLY 66 24.02 +/- 0.37 0.000% * 0.5808% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (3.88, 9.37, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 2.83, residual support = 9.12: O HA VAL 65 - HN GLY 66 2.35 +/- 0.03 99.945% * 98.4036% (0.99 2.83 9.12) = 100.000% kept HB2 SER 21 - HN GLY 66 8.44 +/- 0.58 0.054% * 0.6299% (0.89 0.02 0.02) = 0.000% QD PRO 12 - HN GLY 66 15.74 +/- 0.52 0.001% * 0.6778% (0.96 0.02 0.02) = 0.000% HA MET 101 - HN GLY 66 21.05 +/- 0.76 0.000% * 0.2887% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1329 (1.15, 9.37, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 3.37, residual support = 9.12: QG2 VAL 65 - HN GLY 66 1.90 +/- 0.02 99.999% * 96.6479% (0.45 3.37 9.12) = 100.000% kept HB3 LEU 43 - HN GLY 66 14.09 +/- 0.50 0.001% * 1.2750% (1.00 0.02 0.02) = 0.000% HG3 ARG+ 48 - HN GLY 66 14.33 +/- 0.51 0.001% * 1.2332% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 56 - HN GLY 66 17.00 +/- 1.00 0.000% * 0.5253% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 88 - HN GLY 66 24.69 +/- 1.94 0.000% * 0.3186% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1330 (7.37, 9.50, 127.32 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 3.72, residual support = 3.72: HN ASN 69 - HN TRP 67 4.29 +/- 0.23 100.000% *100.0000% (0.90 3.72 3.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1331 (4.75, 9.50, 127.32 ppm): 3 chemical-shift based assignments, quality = 0.553, support = 0.0195, residual support = 0.0195: HA THR 64 - HN TRP 67 5.70 +/- 0.19 98.238% * 28.0651% (0.57 0.02 0.02) = 97.656% kept HA LYS+ 55 - HN TRP 67 11.34 +/- 0.27 1.616% * 37.8839% (0.76 0.02 0.02) = 2.169% HA ILE 85 - HN TRP 67 17.01 +/- 0.49 0.145% * 34.0510% (0.69 0.02 0.02) = 0.175% Distance limit 5.50 A violated in 13 structures by 0.22 A, eliminated. Peak unassigned. Peak 1332 (5.05, 9.50, 127.32 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 2.96, residual support = 2.96: O HA1 GLY 66 - HN TRP 67 3.20 +/- 0.36 99.977% * 98.6092% (0.80 2.96 2.96) = 100.000% kept HA LYS+ 56 - HN TRP 67 13.72 +/- 0.27 0.019% * 0.6040% (0.73 0.02 0.02) = 0.000% HA LYS+ 80 - HN TRP 67 17.99 +/- 0.33 0.004% * 0.7868% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1333 (5.25, 9.50, 127.32 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 1.5, residual support = 63.4: HA VAL 52 - HN TRP 67 4.33 +/- 0.23 98.523% * 87.2498% (0.25 1.50 63.39) = 99.953% kept HA PHE 62 - HN TRP 67 9.39 +/- 0.34 1.046% * 2.8297% (0.61 0.02 0.02) = 0.034% HA THR 39 - HN TRP 67 13.27 +/- 0.37 0.124% * 4.5730% (0.98 0.02 0.02) = 0.007% HA TYR 93 - HN TRP 67 11.78 +/- 0.21 0.251% * 1.1633% (0.25 0.02 0.02) = 0.003% HA ARG+ 90 - HN TRP 67 15.16 +/- 0.36 0.056% * 4.1841% (0.90 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1334 (4.43, 9.50, 127.32 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.94, residual support = 75.2: O HA TRP 67 - HN TRP 67 2.85 +/- 0.02 99.302% * 98.2220% (0.92 3.94 75.16) = 99.996% kept HB THR 64 - HN TRP 67 6.55 +/- 0.08 0.684% * 0.5207% (0.97 0.02 0.02) = 0.004% HA VAL 61 - HN TRP 67 12.89 +/- 0.28 0.012% * 0.0833% (0.15 0.02 0.02) = 0.000% HA TYR 31 - HN TRP 67 18.44 +/- 0.46 0.001% * 0.2025% (0.38 0.02 0.02) = 0.000% HA GLU- 6 - HN TRP 67 22.10 +/- 0.61 0.000% * 0.5207% (0.97 0.02 0.02) = 0.000% HA1 GLY 98 - HN TRP 67 23.26 +/- 0.23 0.000% * 0.4507% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1335 (3.46, 9.50, 127.32 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.7, residual support = 75.2: O HB2 TRP 67 - HN TRP 67 2.54 +/- 0.50 99.272% * 99.7785% (0.38 3.70 75.16) = 99.998% kept HB2 TRP 50 - HN TRP 67 6.38 +/- 0.35 0.728% * 0.2215% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1336 (3.10, 9.50, 127.32 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.06, residual support = 75.2: O HB3 TRP 67 - HN TRP 67 2.62 +/- 0.45 99.907% * 99.4226% (0.87 4.06 75.16) = 100.000% kept HB2 PHE 92 - HN TRP 67 9.10 +/- 0.44 0.091% * 0.1256% (0.22 0.02 0.02) = 0.000% HB2 PHE 9 - HN TRP 67 15.80 +/- 0.43 0.003% * 0.4518% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.08, 9.50, 127.32 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.9, residual support = 63.4: QG1 VAL 52 - HN TRP 67 2.33 +/- 0.36 99.978% * 99.5125% (0.87 5.90 63.39) = 100.000% kept HG12 ILE 24 - HN TRP 67 10.39 +/- 0.32 0.017% * 0.2046% (0.53 0.02 0.02) = 0.000% HG13 ILE 14 - HN TRP 67 14.42 +/- 0.61 0.002% * 0.1459% (0.38 0.02 0.02) = 0.000% HG13 ILE 95 - HN TRP 67 15.41 +/- 0.23 0.002% * 0.0600% (0.15 0.02 0.02) = 0.000% HG13 ILE 85 - HN TRP 67 17.78 +/- 0.46 0.001% * 0.0770% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1338 (2.17, 9.50, 127.32 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 3.14, residual support = 23.7: QB GLU- 68 - HN TRP 67 4.03 +/- 0.06 91.354% * 95.6547% (0.49 3.14 23.70) = 99.934% kept HB2 LEU 42 - HN TRP 67 6.05 +/- 0.28 8.318% * 0.6580% (0.53 0.02 18.02) = 0.063% HB2 LEU 82 - HN TRP 67 11.35 +/- 0.38 0.187% * 0.8591% (0.69 0.02 29.29) = 0.002% HB2 PHE 84 - HN TRP 67 12.79 +/- 0.64 0.094% * 1.2070% (0.97 0.02 0.02) = 0.001% HB2 GLU- 77 - HN TRP 67 15.52 +/- 0.41 0.028% * 0.3478% (0.28 0.02 0.02) = 0.000% HB2 GLU- 59 - HN TRP 67 20.96 +/- 0.31 0.005% * 0.6088% (0.49 0.02 0.02) = 0.000% QG GLU- 6 - HN TRP 67 19.77 +/- 0.69 0.007% * 0.3860% (0.31 0.02 0.02) = 0.000% HB2 MET 101 - HN TRP 67 20.42 +/- 1.69 0.007% * 0.2785% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1339 (7.18, 10.45, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.156, support = 0.0101, residual support = 0.0101: HD1 TRP 50 - HE1 TRP 67 11.70 +/- 0.45 76.452% * 23.9476% (0.31 0.02 0.02) = 50.551% kept QD TYR 45 - HE1 TRP 67 14.29 +/- 0.42 23.548% * 76.0524% (0.98 0.02 0.02) = 49.449% Distance limit 5.50 A violated in 20 structures by 6.20 A, eliminated. Peak unassigned. Peak 1340 (7.06, 10.45, 130.18 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.576: HN LYS+ 17 - HE1 TRP 67 5.64 +/- 0.32 100.000% *100.0000% (0.92 0.02 0.58) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 0.22 A, eliminated. Peak unassigned. Peak 1341 (6.38, 10.45, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.7, residual support = 75.2: O HD1 TRP 67 - HE1 TRP 67 2.64 +/- 0.00 99.999% * 99.0402% (0.38 1.70 75.16) = 100.000% kept QD TYR 31 - HE1 TRP 67 17.44 +/- 0.53 0.001% * 0.9598% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1342 (5.98, 10.45, 130.18 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 1.72, residual support = 10.3: HA SER 18 - HE1 TRP 67 1.78 +/- 0.10 100.000% *100.0000% (1.00 1.72 10.26) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1343 (4.50, 10.45, 130.18 ppm): 5 chemical-shift based assignments, quality = 0.504, support = 1.63, residual support = 5.18: HB2 SER 18 - HE1 TRP 67 4.25 +/- 0.68 38.628% * 61.5271% (1.00 3.23 10.26) = 50.474% kept HA LEU 22 - HE1 TRP 67 3.84 +/- 0.39 61.345% * 38.0148% (0.80 2.49 14.86) = 49.526% HA LYS+ 60 - HE1 TRP 67 14.45 +/- 0.55 0.022% * 0.0850% (0.22 0.02 0.02) = 0.000% HA VAL 7 - HE1 TRP 67 19.13 +/- 0.51 0.004% * 0.1569% (0.41 0.02 0.02) = 0.000% HA MET 1 - HE1 TRP 67 29.47 +/- 2.56 0.000% * 0.2161% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.96, 10.45, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.49, residual support = 16.6: HA SER 21 - HE1 TRP 67 4.78 +/- 0.28 99.642% * 99.1255% (0.92 1.49 16.63) = 99.997% kept HA PHE 84 - HE1 TRP 67 12.31 +/- 0.37 0.358% * 0.8745% (0.61 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1345 (3.84, 10.45, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.38, residual support = 23.7: HA GLU- 68 - HE1 TRP 67 4.74 +/- 0.38 99.907% * 98.7034% (0.98 2.38 23.70) = 99.999% kept HA MET 101 - HE1 TRP 67 16.60 +/- 0.78 0.063% * 0.4794% (0.57 0.02 0.02) = 0.000% HA2 GLY 27 - HE1 TRP 67 18.70 +/- 0.39 0.030% * 0.8172% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1346 (3.17, 10.45, 130.18 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.23, residual support = 10.3: HB3 SER 18 - HE1 TRP 67 3.78 +/- 0.54 99.589% * 98.7517% (0.80 3.23 10.26) = 99.999% kept HB2 ASN 69 - HE1 TRP 67 10.10 +/- 0.41 0.363% * 0.1700% (0.22 0.02 3.72) = 0.001% HD3 ARG+ 90 - HE1 TRP 67 17.88 +/- 1.09 0.014% * 0.7483% (0.98 0.02 0.02) = 0.000% QB HIS 99 - HE1 TRP 67 16.36 +/- 0.86 0.022% * 0.2123% (0.28 0.02 0.02) = 0.000% HB3 TYR 86 - HE1 TRP 67 18.12 +/- 1.07 0.012% * 0.1178% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1347 (1.73, 10.45, 130.18 ppm): 8 chemical-shift based assignments, quality = 0.753, support = 0.018, residual support = 0.018: HB ILE 14 - HE1 TRP 67 6.24 +/- 0.64 81.475% * 17.5042% (0.84 0.02 0.02) = 90.122% kept HB2 GLU- 23 - HE1 TRP 67 8.41 +/- 0.39 14.911% * 8.6154% (0.41 0.02 0.02) = 8.118% HB2 LYS+ 55 - HE1 TRP 67 12.11 +/- 0.45 1.605% * 5.8267% (0.28 0.02 0.02) = 0.591% HB3 PRO 25 - HE1 TRP 67 15.43 +/- 0.47 0.378% * 18.7943% (0.90 0.02 0.02) = 0.449% HB VAL 61 - HE1 TRP 67 12.55 +/- 0.65 1.321% * 5.2255% (0.25 0.02 0.02) = 0.436% HB2 ARG+ 48 - HE1 TRP 67 18.66 +/- 0.52 0.131% * 20.5414% (0.98 0.02 0.02) = 0.170% HG12 ILE 38 - HE1 TRP 67 20.48 +/- 0.73 0.070% * 19.3452% (0.92 0.02 0.02) = 0.086% QB GLU- 30 - HE1 TRP 67 19.03 +/- 0.37 0.108% * 4.1472% (0.20 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 18 structures by 0.75 A, eliminated. Peak unassigned. Peak 1348 (1.46, 10.45, 130.18 ppm): 8 chemical-shift based assignments, quality = 0.409, support = 0.639, residual support = 0.573: HG3 LYS+ 17 - HE1 TRP 67 3.43 +/- 1.03 84.272% * 75.8082% (0.41 0.64 0.58) = 99.575% kept HB2 LEU 63 - HE1 TRP 67 5.31 +/- 0.33 12.859% * 1.1367% (0.20 0.02 1.49) = 0.228% HB3 GLU- 23 - HE1 TRP 67 7.91 +/- 0.42 1.195% * 5.3022% (0.92 0.02 0.02) = 0.099% HG3 LYS+ 72 - HE1 TRP 67 7.71 +/- 0.35 1.336% * 4.1709% (0.73 0.02 0.02) = 0.087% HB3 PHE 84 - HE1 TRP 67 12.03 +/- 0.69 0.085% * 5.7311% (1.00 0.02 0.02) = 0.008% HB3 ASN 74 - HE1 TRP 67 10.58 +/- 0.62 0.226% * 0.8862% (0.15 0.02 0.02) = 0.003% HG12 ILE 95 - HE1 TRP 67 15.70 +/- 0.22 0.018% * 2.5751% (0.45 0.02 0.02) = 0.001% HG2 ARG+ 48 - HE1 TRP 67 18.18 +/- 0.67 0.008% * 4.3896% (0.76 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1349 (0.75, 10.45, 130.18 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.41, residual support = 13.9: QG2 VAL 71 - HE1 TRP 67 4.05 +/- 0.37 98.896% * 99.3236% (1.00 2.41 13.88) = 99.998% kept QG1 VAL 61 - HE1 TRP 67 8.95 +/- 0.37 1.023% * 0.1441% (0.18 0.02 0.02) = 0.002% QD1 LEU 43 - HE1 TRP 67 13.58 +/- 0.76 0.081% * 0.5323% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1350 (0.58, 10.45, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.65, residual support = 14.9: QD2 LEU 22 - HE1 TRP 67 3.69 +/- 0.72 91.675% * 98.9631% (0.38 3.65 14.86) = 99.976% kept QD1 LEU 42 - HE1 TRP 67 6.33 +/- 0.24 5.478% * 0.2228% (0.15 0.02 18.02) = 0.013% QD2 LEU 63 - HE1 TRP 67 7.14 +/- 0.22 2.519% * 0.3215% (0.22 0.02 1.49) = 0.009% QG2 ILE 24 - HE1 TRP 67 10.00 +/- 0.33 0.327% * 0.4926% (0.34 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1351 (0.32, 10.45, 130.18 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.79, residual support = 13.9: QG1 VAL 71 - HE1 TRP 67 2.84 +/- 0.25 96.027% * 98.8089% (1.00 3.80 13.88) = 99.979% kept QD1 LEU 63 - HE1 TRP 67 5.07 +/- 0.32 3.428% * 0.5207% (1.00 0.02 1.49) = 0.019% QD1 ILE 24 - HE1 TRP 67 6.90 +/- 0.37 0.541% * 0.4169% (0.80 0.02 0.02) = 0.002% QG1 VAL 7 - HE1 TRP 67 15.96 +/- 0.66 0.003% * 0.2534% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1352 (-0.49, 10.45, 130.18 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 2.07, residual support = 14.9: HB3 LEU 22 - HE1 TRP 67 4.39 +/- 0.57 100.000% *100.0000% (0.97 2.07 14.86) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1353 (7.40, 9.41, 117.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (7.01, 9.41, 117.56 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 0.0193, residual support = 22.9: HE3 TRP 67 - HN GLU- 68 5.84 +/- 0.22 96.585% * 22.8520% (0.73 0.02 23.70) = 96.445% kept HZ2 TRP 50 - HN GLU- 68 11.38 +/- 0.25 1.834% * 29.7694% (0.95 0.02 0.02) = 2.386% QE PHE 32 - HN GLU- 68 11.89 +/- 0.43 1.411% * 17.8169% (0.57 0.02 0.02) = 1.098% HD2 HIS 99 - HN GLU- 68 22.19 +/- 1.39 0.036% * 24.0503% (0.76 0.02 0.02) = 0.038% HE ARG+ 90 - HN GLU- 68 17.75 +/- 0.83 0.134% * 5.5114% (0.18 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 17 structures by 0.35 A, eliminated. Peak unassigned. Peak 1355 (6.37, 9.41, 117.56 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.15, residual support = 23.7: HD1 TRP 67 - HN GLU- 68 3.85 +/- 0.40 99.991% * 99.5609% (0.84 4.15 23.70) = 100.000% kept QD TYR 31 - HN GLU- 68 18.69 +/- 0.63 0.009% * 0.4391% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1356 (5.01, 9.41, 117.56 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 0.0187, residual support = 0.0187: HA LEU 63 - HN GLU- 68 8.03 +/- 0.26 90.062% * 40.4210% (1.00 0.02 0.02) = 93.567% kept HA VAL 94 - HN GLU- 68 11.76 +/- 0.24 9.310% * 24.5166% (0.61 0.02 0.02) = 5.867% HA PHE 9 - HN GLU- 68 18.41 +/- 0.33 0.628% * 35.0624% (0.87 0.02 0.02) = 0.566% Distance limit 5.50 A violated in 20 structures by 2.53 A, eliminated. Peak unassigned. Peak 1357 (4.44, 9.41, 117.56 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 4.76, residual support = 23.7: O HA TRP 67 - HN GLU- 68 3.51 +/- 0.04 89.580% * 96.6646% (0.49 4.76 23.70) = 99.978% kept HA ASN 69 - HN GLU- 68 5.10 +/- 0.09 9.619% * 0.1461% (0.18 0.02 40.59) = 0.016% HB THR 64 - HN GLU- 68 7.88 +/- 0.25 0.719% * 0.7235% (0.87 0.02 0.02) = 0.006% HA VAL 61 - HN GLU- 68 14.34 +/- 0.32 0.019% * 0.4388% (0.53 0.02 0.02) = 0.000% HA ASN 74 - HN GLU- 68 12.21 +/- 0.16 0.051% * 0.1287% (0.15 0.02 0.02) = 0.000% HA TYR 31 - HN GLU- 68 20.65 +/- 0.46 0.002% * 0.6967% (0.84 0.02 0.02) = 0.000% HA ASN 100 - HN GLU- 68 17.13 +/- 0.46 0.007% * 0.1651% (0.20 0.02 0.02) = 0.000% HA GLU- 6 - HN GLU- 68 23.91 +/- 0.61 0.001% * 0.7235% (0.87 0.02 0.02) = 0.000% HA1 GLY 98 - HN GLU- 68 22.71 +/- 0.21 0.001% * 0.3130% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1358 (3.84, 9.41, 117.56 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.38, residual support = 53.4: O HA GLU- 68 - HN GLU- 68 2.82 +/- 0.02 99.998% * 99.4229% (0.98 5.38 53.40) = 100.000% kept HA MET 101 - HN GLU- 68 18.83 +/- 0.70 0.001% * 0.2134% (0.57 0.02 0.02) = 0.000% HA2 GLY 27 - HN GLU- 68 22.15 +/- 0.26 0.000% * 0.3637% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1359 (3.47, 9.41, 117.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1360 (3.10, 9.41, 117.56 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.35, residual support = 23.7: HB3 TRP 67 - HN GLU- 68 4.00 +/- 0.45 99.671% * 99.5608% (0.87 5.35 23.70) = 100.000% kept HB2 PHE 92 - HN GLU- 68 10.86 +/- 0.34 0.310% * 0.0955% (0.22 0.02 0.02) = 0.000% HB2 PHE 9 - HN GLU- 68 17.04 +/- 0.44 0.020% * 0.3436% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1361 (2.39, 9.41, 117.56 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 5.2, residual support = 53.4: HG3 GLU- 68 - HN GLU- 68 3.39 +/- 0.20 99.980% * 98.1032% (0.53 5.20 53.40) = 100.000% kept HE3 LYS+ 56 - HN GLU- 68 16.03 +/- 1.09 0.010% * 0.4058% (0.57 0.02 0.02) = 0.000% HB2 GLN 8 - HN GLU- 68 19.99 +/- 0.76 0.003% * 0.7025% (0.98 0.02 0.02) = 0.000% HB3 ASP- 89 - HN GLU- 68 20.23 +/- 0.57 0.002% * 0.6779% (0.95 0.02 0.02) = 0.000% QG PRO 35 - HN GLU- 68 17.97 +/- 0.27 0.005% * 0.1106% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1362 (2.18, 9.41, 117.56 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.2, residual support = 53.4: O QB GLU- 68 - HN GLU- 68 2.05 +/- 0.03 99.950% * 98.1524% (0.92 5.20 53.40) = 100.000% kept HB2 LEU 42 - HN GLU- 68 7.62 +/- 0.27 0.039% * 0.3866% (0.95 0.02 0.02) = 0.000% QG GLU- 77 - HN GLU- 68 10.66 +/- 0.51 0.005% * 0.1989% (0.49 0.02 0.02) = 0.000% HB2 GLU- 77 - HN GLU- 68 13.83 +/- 0.40 0.001% * 0.2968% (0.73 0.02 0.02) = 0.000% HB2 LEU 82 - HN GLU- 68 11.60 +/- 0.46 0.003% * 0.1019% (0.25 0.02 0.02) = 0.000% HB2 PHE 84 - HN GLU- 68 14.17 +/- 0.63 0.001% * 0.2314% (0.57 0.02 0.02) = 0.000% HB2 MET 101 - HN GLU- 68 19.03 +/- 1.79 0.000% * 0.2644% (0.65 0.02 0.02) = 0.000% QG GLU- 6 - HN GLU- 68 21.20 +/- 0.72 0.000% * 0.3123% (0.76 0.02 0.02) = 0.000% HB2 GLU- 59 - HN GLU- 68 22.24 +/- 0.34 0.000% * 0.0553% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1363 (1.15, 9.41, 117.56 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 2.49, residual support = 8.92: QG2 VAL 65 - HN GLU- 68 4.00 +/- 0.15 99.868% * 95.5063% (0.45 2.49 8.92) = 99.998% kept HB3 LEU 43 - HN GLU- 68 13.54 +/- 0.38 0.069% * 1.7092% (1.00 0.02 0.02) = 0.001% HG3 ARG+ 48 - HN GLU- 68 14.62 +/- 0.55 0.044% * 1.6532% (0.97 0.02 0.02) = 0.001% HD3 LYS+ 56 - HN GLU- 68 17.33 +/- 1.04 0.017% * 0.7042% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 88 - HN GLU- 68 24.21 +/- 1.89 0.003% * 0.4271% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1364 (0.29, 9.41, 117.56 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.8, residual support = 51.3: QG1 VAL 71 - HN GLU- 68 4.33 +/- 0.29 78.051% * 98.2338% (0.28 4.81 51.36) = 99.883% kept QD1 LEU 63 - HN GLU- 68 5.38 +/- 0.32 21.928% * 0.4088% (0.28 0.02 0.02) = 0.117% QG1 VAL 7 - HN GLU- 68 17.15 +/- 0.74 0.021% * 1.3574% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1365 (7.72, 7.37, 117.34 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.93, residual support = 20.5: HN LYS+ 72 - HN ASN 69 4.85 +/- 0.09 100.000% *100.0000% (0.99 7.93 20.52) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1366 (6.98, 7.37, 117.34 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 8.25, residual support = 42.6: HN PHE 70 - HN ASN 69 2.75 +/- 0.09 99.636% * 99.3773% (0.90 8.25 42.61) = 100.000% kept HE3 TRP 67 - HN ASN 69 7.19 +/- 0.38 0.342% * 0.0747% (0.28 0.02 3.72) = 0.000% HH2 TRP 50 - HN ASN 69 11.37 +/- 0.38 0.021% * 0.1413% (0.53 0.02 17.53) = 0.000% QD TYR 97 - HN ASN 69 17.82 +/- 0.28 0.001% * 0.1737% (0.65 0.02 0.02) = 0.000% HE ARG+ 90 - HN ASN 69 19.21 +/- 0.88 0.001% * 0.2330% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1367 (4.47, 7.37, 117.34 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.17, residual support = 108.7: O HA ASN 69 - HN ASN 69 2.73 +/- 0.02 99.975% * 98.2801% (0.97 6.17 108.74) = 100.000% kept HA ASN 74 - HN ASN 69 11.28 +/- 0.17 0.020% * 0.3124% (0.95 0.02 0.02) = 0.000% HA ASN 100 - HN ASN 69 17.06 +/- 0.31 0.002% * 0.3237% (0.98 0.02 0.02) = 0.000% HA VAL 61 - HN ASN 69 16.85 +/- 0.36 0.002% * 0.2962% (0.90 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 69 20.17 +/- 0.39 0.001% * 0.2645% (0.80 0.02 0.02) = 0.000% HA TYR 31 - HN ASN 69 22.42 +/- 0.58 0.000% * 0.2003% (0.61 0.02 0.02) = 0.000% HA VAL 7 - HN ASN 69 22.66 +/- 0.64 0.000% * 0.1870% (0.57 0.02 0.02) = 0.000% HA MET 1 - HN ASN 69 32.50 +/- 2.66 0.000% * 0.1358% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.00, 7.37, 117.34 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.0, residual support = 1.77: HA2 GLY 66 - HN ASN 69 4.08 +/- 0.62 96.255% * 86.5613% (0.28 2.00 1.77) = 99.884% kept HA LYS+ 72 - HN ASN 69 7.47 +/- 0.20 3.391% * 2.6004% (0.84 0.02 20.52) = 0.106% HA SER 15 - HN ASN 69 11.39 +/- 0.67 0.276% * 2.3793% (0.76 0.02 0.02) = 0.008% HB2 SER 46 - HN ASN 69 14.50 +/- 0.64 0.068% * 2.4929% (0.80 0.02 0.02) = 0.002% HA1 GLY 58 - HN ASN 69 24.20 +/- 0.41 0.003% * 2.3793% (0.76 0.02 0.02) = 0.000% HA1 GLY 5 - HN ASN 69 29.01 +/- 1.34 0.001% * 3.1064% (1.00 0.02 0.02) = 0.000% HA2 GLY 98 - HN ASN 69 22.04 +/- 0.36 0.005% * 0.4804% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1369 (3.85, 7.37, 117.34 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 6.83, residual support = 40.6: O HA GLU- 68 - HN ASN 69 3.62 +/- 0.03 86.823% * 99.0773% (0.61 6.83 40.59) = 99.984% kept HA VAL 65 - HN ASN 69 5.04 +/- 0.39 13.157% * 0.1065% (0.22 0.02 0.02) = 0.016% HA MET 101 - HN ASN 69 18.37 +/- 0.77 0.005% * 0.4616% (0.97 0.02 0.02) = 0.000% QD PRO 12 - HN ASN 69 15.52 +/- 0.51 0.014% * 0.0838% (0.18 0.02 0.02) = 0.000% HA2 GLY 27 - HN ASN 69 24.41 +/- 0.36 0.001% * 0.2708% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1370 (3.19, 7.37, 117.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.17, residual support = 108.7: O HB2 ASN 69 - HN ASN 69 2.60 +/- 0.49 99.946% * 99.6024% (0.99 6.17 108.74) = 100.000% kept HB3 SER 18 - HN ASN 69 9.94 +/- 0.67 0.052% * 0.2108% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 90 - HN ASN 69 19.03 +/- 1.19 0.001% * 0.1223% (0.38 0.02 0.02) = 0.000% HD2 ARG+ 88 - HN ASN 69 24.29 +/- 1.78 0.000% * 0.0645% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1371 (3.02, 7.37, 117.34 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 6.87, residual support = 108.7: O HB3 ASN 69 - HN ASN 69 3.30 +/- 0.42 98.997% * 98.9490% (0.73 6.87 108.74) = 99.999% kept QE LYS+ 20 - HN ASN 69 7.67 +/- 0.72 0.996% * 0.1224% (0.31 0.02 0.02) = 0.001% HE2 LYS+ 60 - HN ASN 69 20.72 +/- 1.84 0.002% * 0.3828% (0.97 0.02 0.02) = 0.000% HB2 TYR 97 - HN ASN 69 19.33 +/- 0.35 0.003% * 0.1631% (0.41 0.02 0.02) = 0.000% HA ARG+ 88 - HN ASN 69 23.32 +/- 0.82 0.001% * 0.3828% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1372 (2.40, 7.37, 117.34 ppm): 6 chemical-shift based assignments, quality = 0.154, support = 6.15, residual support = 40.6: HG3 GLU- 68 - HN ASN 69 2.15 +/- 0.27 99.411% * 95.9170% (0.15 6.15 40.59) = 99.998% kept HA PHE 70 - HN ASN 69 5.28 +/- 0.07 0.588% * 0.3539% (0.18 0.02 42.61) = 0.002% HB2 GLN 8 - HN ASN 69 21.39 +/- 0.89 0.000% * 1.6881% (0.84 0.02 0.02) = 0.000% HB3 ASP- 89 - HN ASN 69 21.08 +/- 0.73 0.000% * 1.0633% (0.53 0.02 0.02) = 0.000% HE3 LYS+ 56 - HN ASN 69 18.19 +/- 1.13 0.000% * 0.3539% (0.18 0.02 0.02) = 0.000% HB2 PRO 37 - HN ASN 69 21.17 +/- 0.48 0.000% * 0.6238% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1373 (2.18, 7.37, 117.34 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 6.06, residual support = 40.6: QB GLU- 68 - HN ASN 69 3.07 +/- 0.13 99.641% * 98.4105% (0.92 6.06 40.59) = 99.999% kept HB2 LEU 42 - HN ASN 69 8.47 +/- 0.41 0.258% * 0.3326% (0.95 0.02 0.02) = 0.001% QG GLU- 77 - HN ASN 69 10.81 +/- 0.54 0.059% * 0.1711% (0.49 0.02 0.02) = 0.000% HB2 GLU- 77 - HN ASN 69 14.06 +/- 0.33 0.011% * 0.2553% (0.73 0.02 0.02) = 0.000% HB2 LEU 82 - HN ASN 69 12.92 +/- 0.57 0.020% * 0.0877% (0.25 0.02 0.02) = 0.000% HB2 PHE 84 - HN ASN 69 15.58 +/- 0.59 0.006% * 0.1991% (0.57 0.02 0.02) = 0.000% HB2 MET 101 - HN ASN 69 18.57 +/- 1.87 0.003% * 0.2274% (0.65 0.02 0.02) = 0.000% QG GLU- 6 - HN ASN 69 22.38 +/- 0.72 0.001% * 0.2687% (0.76 0.02 0.02) = 0.000% HB2 GLU- 59 - HN ASN 69 24.80 +/- 0.37 0.000% * 0.0476% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.85, 7.37, 117.34 ppm): 10 chemical-shift based assignments, quality = 0.608, support = 2.2, residual support = 13.9: QB LYS+ 72 - HN ASN 69 5.40 +/- 0.37 28.784% * 81.1926% (0.90 3.25 20.52) = 67.837% kept QB PHE 70 - HN ASN 69 4.61 +/- 0.23 70.662% * 15.6776% (0.18 3.21 42.61) = 32.156% QB MET 54 - HN ASN 69 11.38 +/- 0.50 0.330% * 0.5382% (0.97 0.02 0.02) = 0.005% HB3 LYS+ 11 - HN ASN 69 15.29 +/- 1.09 0.058% * 0.5577% (1.00 0.02 0.02) = 0.001% HG3 PRO 33 - HN ASN 69 15.93 +/- 0.42 0.042% * 0.5148% (0.92 0.02 0.02) = 0.001% HB ILE 24 - HN ASN 69 15.57 +/- 0.40 0.049% * 0.2500% (0.45 0.02 0.02) = 0.000% HB3 PRO 33 - HN ASN 69 18.23 +/- 0.47 0.019% * 0.5565% (1.00 0.02 0.02) = 0.000% QE MET 10 - HN ASN 69 17.84 +/- 0.80 0.022% * 0.2500% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 90 - HN ASN 69 19.34 +/- 0.56 0.013% * 0.3383% (0.61 0.02 0.02) = 0.000% HD3 PRO 25 - HN ASN 69 17.92 +/- 0.46 0.021% * 0.1242% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.10 A, eliminated. Peak unassigned. Peak 1375 (1.52, 7.37, 117.34 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 1.58, residual support = 20.5: HG2 LYS+ 72 - HN ASN 69 5.52 +/- 0.15 99.823% * 93.2638% (0.22 1.58 20.52) = 99.992% kept HG2 GLU- 23 - HN ASN 69 16.76 +/- 0.24 0.130% * 5.1039% (0.97 0.02 0.02) = 0.007% HG3 PRO 25 - HN ASN 69 19.83 +/- 0.46 0.048% * 1.6323% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 7 structures by 0.07 A, kept. Peak 1376 (0.34, 7.37, 117.34 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.7, residual support = 9.15: QG1 VAL 71 - HN ASN 69 5.24 +/- 0.35 84.784% * 98.8467% (0.28 5.70 9.15) = 99.931% kept QD1 LEU 63 - HN ASN 69 7.13 +/- 0.35 14.041% * 0.3467% (0.28 0.02 0.02) = 0.058% QD1 ILE 24 - HN ASN 69 10.79 +/- 0.31 1.175% * 0.8066% (0.65 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1377 (5.05, 8.00, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.793, support = 0.02, residual support = 1.77: HA1 GLY 66 - HD21 ASN 69 4.79 +/- 1.36 99.941% * 32.3812% (0.79 0.02 1.77) = 99.939% kept HA LYS+ 80 - HD21 ASN 69 21.32 +/- 0.56 0.026% * 38.2539% (0.94 0.02 0.02) = 0.031% HA LYS+ 56 - HD21 ASN 69 20.23 +/- 0.90 0.033% * 29.3649% (0.72 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 9 structures by 0.24 A, eliminated. Peak unassigned. Peak 1378 (4.80, 8.00, 112.96 ppm): 2 chemical-shift based assignments, quality = 0.826, support = 0.02, residual support = 17.5: HA TRP 50 - HD21 ASN 69 6.69 +/- 1.00 99.811% * 46.8929% (0.83 0.02 17.53) = 99.786% kept HA TYR 81 - HD21 ASN 69 19.70 +/- 0.49 0.189% * 53.1071% (0.94 0.02 0.02) = 0.214% Distance limit 5.50 A violated in 17 structures by 1.26 A, eliminated. Peak unassigned. Peak 1379 (4.49, 8.00, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.407, support = 5.0, residual support = 108.7: HA ASN 69 - HD21 ASN 69 4.34 +/- 0.16 99.639% * 95.9564% (0.41 5.00 108.74) = 99.998% kept HB2 SER 18 - HD21 ASN 69 13.42 +/- 0.54 0.122% * 0.6413% (0.68 0.02 0.02) = 0.001% HA ASN 74 - HD21 ASN 69 12.93 +/- 0.67 0.146% * 0.4186% (0.44 0.02 0.02) = 0.001% HA LEU 22 - HD21 ASN 69 14.69 +/- 0.64 0.073% * 0.3185% (0.34 0.02 0.02) = 0.000% HA ASN 100 - HD21 ASN 69 19.68 +/- 0.59 0.012% * 0.3504% (0.37 0.02 0.02) = 0.000% HA LYS+ 60 - HD21 ASN 69 23.30 +/- 0.84 0.004% * 0.6040% (0.64 0.02 0.02) = 0.000% HA VAL 7 - HD21 ASN 69 24.46 +/- 1.06 0.003% * 0.8099% (0.86 0.02 0.02) = 0.000% HA MET 1 - HD21 ASN 69 33.79 +/- 3.17 0.001% * 0.9010% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1380 (3.98, 8.00, 112.96 ppm): 5 chemical-shift based assignments, quality = 0.856, support = 0.0176, residual support = 18.1: HA LYS+ 72 - HD21 ASN 69 10.04 +/- 0.43 81.489% * 28.8977% (0.97 0.02 20.52) = 88.104% kept HA SER 15 - HD21 ASN 69 15.37 +/- 0.78 6.737% * 29.4160% (0.99 0.02 0.02) = 7.415% HB2 SER 46 - HD21 ASN 69 14.10 +/- 0.90 11.403% * 10.0564% (0.34 0.02 0.02) = 4.291% HA1 GLY 5 - HD21 ASN 69 30.35 +/- 1.84 0.128% * 22.5306% (0.76 0.02 0.02) = 0.108% HA1 GLY 58 - HD21 ASN 69 26.72 +/- 0.80 0.243% * 9.0994% (0.31 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 20 structures by 4.54 A, eliminated. Peak unassigned. Peak 1381 (3.19, 8.00, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 5.0, residual support = 108.7: O HB2 ASN 69 - HD21 ASN 69 2.64 +/- 0.27 99.993% * 99.5100% (0.98 5.00 108.74) = 100.000% kept HB3 SER 18 - HD21 ASN 69 13.99 +/- 0.69 0.006% * 0.2598% (0.64 0.02 0.02) = 0.000% HD3 ARG+ 90 - HD21 ASN 69 19.92 +/- 1.37 0.001% * 0.1507% (0.37 0.02 0.02) = 0.000% HD2 ARG+ 88 - HD21 ASN 69 25.19 +/- 2.31 0.000% * 0.0795% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1382 (3.02, 8.00, 112.96 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 5.31, residual support = 108.7: O HB3 ASN 69 - HD21 ASN 69 2.47 +/- 0.22 99.975% * 98.6451% (0.72 5.31 108.74) = 100.000% kept QE LYS+ 20 - HD21 ASN 69 10.47 +/- 0.96 0.024% * 0.1578% (0.31 0.02 0.02) = 0.000% HE2 LYS+ 60 - HD21 ASN 69 24.10 +/- 1.85 0.000% * 0.4934% (0.96 0.02 0.02) = 0.000% HA ARG+ 88 - HD21 ASN 69 24.19 +/- 1.43 0.000% * 0.4934% (0.96 0.02 0.02) = 0.000% HB2 TYR 97 - HD21 ASN 69 22.19 +/- 0.62 0.000% * 0.2102% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1383 (1.79, 8.00, 112.96 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 20 - HD21 ASN 69 9.63 +/- 1.12 41.537% * 10.1475% (0.48 0.02 0.02) = 34.213% HG LEU 42 - HD21 ASN 69 10.84 +/- 0.94 20.594% * 15.1383% (0.72 0.02 0.02) = 25.306% HG2 ARG+ 53 - HD21 ASN 69 11.20 +/- 1.00 16.263% * 14.3202% (0.68 0.02 0.02) = 18.904% HG3 ARG+ 53 - HD21 ASN 69 11.33 +/- 1.13 15.830% * 10.9683% (0.52 0.02 0.02) = 14.093% HD2 LYS+ 55 - HD21 ASN 69 15.19 +/- 1.30 2.605% * 13.4863% (0.64 0.02 0.02) = 2.852% HB3 LYS+ 17 - HD21 ASN 69 16.46 +/- 0.81 1.599% * 20.8011% (0.99 0.02 0.02) = 2.700% HG LEU 82 - HD21 ASN 69 16.61 +/- 0.51 1.572% * 15.1383% (0.72 0.02 0.02) = 1.932% Peak unassigned. Peak 1384 (1.26, 8.00, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 0.0131, residual support = 0.0131: QD1 LEU 82 - HD21 ASN 69 12.56 +/- 0.50 48.848% * 39.7188% (0.76 0.02 0.02) = 65.696% kept HB3 LEU 63 - HD21 ASN 69 13.05 +/- 0.75 39.375% * 21.3665% (0.41 0.02 0.02) = 28.487% HB3 LEU 82 - HD21 ASN 69 16.51 +/- 0.73 9.526% * 11.5709% (0.22 0.02 0.02) = 3.732% HD2 LYS+ 56 - HD21 ASN 69 21.18 +/- 1.63 2.251% * 27.3438% (0.52 0.02 0.02) = 2.084% Distance limit 5.50 A violated in 20 structures by 7.06 A, eliminated. Peak unassigned. Peak 1385 (4.48, 7.10, 112.96 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.62, residual support = 108.7: HA ASN 69 - HD22 ASN 69 4.59 +/- 0.14 99.658% * 96.6432% (0.87 3.62 108.74) = 99.999% kept HA ASN 74 - HD22 ASN 69 13.94 +/- 0.70 0.131% * 0.5523% (0.89 0.02 0.02) = 0.001% HB2 SER 18 - HD22 ASN 69 13.49 +/- 0.52 0.164% * 0.1535% (0.25 0.02 0.02) = 0.000% HA ASN 100 - HD22 ASN 69 20.51 +/- 0.52 0.013% * 0.5143% (0.83 0.02 0.02) = 0.000% HA VAL 61 - HD22 ASN 69 19.66 +/- 1.08 0.018% * 0.2761% (0.45 0.02 0.02) = 0.000% HA LYS+ 60 - HD22 ASN 69 23.37 +/- 1.03 0.006% * 0.6103% (0.99 0.02 0.02) = 0.000% HA VAL 7 - HD22 ASN 69 25.61 +/- 1.15 0.004% * 0.5943% (0.96 0.02 0.02) = 0.000% HA TYR 31 - HD22 ASN 69 24.62 +/- 1.32 0.005% * 0.1219% (0.20 0.02 0.02) = 0.000% HA MET 1 - HD22 ASN 69 34.68 +/- 3.31 0.001% * 0.5341% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1386 (3.18, 7.10, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 3.87, residual support = 108.7: O HB2 ASN 69 - HD22 ASN 69 3.68 +/- 0.13 99.963% * 98.5613% (0.65 3.87 108.74) = 100.000% kept HB3 SER 18 - HD22 ASN 69 14.18 +/- 0.70 0.033% * 0.7807% (0.99 0.02 0.02) = 0.000% HD3 ARG+ 90 - HD22 ASN 69 20.89 +/- 1.56 0.003% * 0.6579% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1387 (3.04, 7.10, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.17, residual support = 108.7: O HB3 ASN 69 - HD22 ASN 69 3.61 +/- 0.10 99.993% * 96.9403% (0.25 4.17 108.74) = 100.000% kept QB PHE 32 - HD22 ASN 69 19.46 +/- 1.14 0.005% * 0.5189% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 60 - HD22 ASN 69 24.23 +/- 1.76 0.001% * 1.5589% (0.83 0.02 0.02) = 0.000% HA ARG+ 88 - HD22 ASN 69 25.50 +/- 1.51 0.001% * 0.9819% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1389 (4.25, 7.47, 115.83 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.65, residual support = 56.2: O HA ASN 75 - HN LEU 76 3.65 +/- 0.00 98.742% * 99.5023% (1.00 6.65 56.15) = 99.997% kept HA PHE 13 - HN LEU 76 7.90 +/- 1.01 1.255% * 0.2056% (0.69 0.02 0.02) = 0.003% HA GLU- 59 - HN LEU 76 26.87 +/- 0.52 0.001% * 0.2397% (0.80 0.02 0.02) = 0.000% HD2 PRO 33 - HN LEU 76 22.81 +/- 0.44 0.002% * 0.0524% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1390 (4.27, 6.71, 112.96 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 3.84, residual support = 104.8: HA ASN 75 - HD22 ASN 75 4.13 +/- 0.41 60.217% * 97.5386% (0.28 3.84 104.83) = 99.974% kept HA ASN 75 - HN ASN 74 4.43 +/- 0.05 39.683% * 0.0367% (0.02 0.02 36.89) = 0.025% HA PRO 12 - HD22 ASN 75 14.43 +/- 0.87 0.038% * 1.6382% (0.90 0.02 0.02) = 0.001% HA PRO 12 - HN ASN 74 13.20 +/- 0.50 0.059% * 0.1184% (0.06 0.02 0.02) = 0.000% HA PHE 28 - HD22 ASN 75 28.58 +/- 0.90 0.001% * 0.6231% (0.34 0.02 0.02) = 0.000% HA PHE 28 - HN ASN 74 23.60 +/- 0.42 0.002% * 0.0450% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.26, 7.44, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 3.84, residual support = 104.8: HA ASN 75 - HD21 ASN 75 3.54 +/- 0.71 99.720% * 99.2606% (0.71 3.84 104.83) = 99.999% kept HA PHE 13 - HD21 ASN 75 11.56 +/- 1.41 0.196% * 0.1775% (0.24 0.02 0.02) = 0.000% HA PRO 12 - HD21 ASN 75 13.62 +/- 1.30 0.083% * 0.3191% (0.44 0.02 0.02) = 0.000% HA GLU- 59 - HD21 ASN 75 30.66 +/- 1.23 0.000% * 0.2428% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (4.24, 7.67, 117.95 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.52, residual support = 104.8: O HA ASN 75 - HN ASN 75 2.18 +/- 0.01 99.992% * 98.7406% (0.73 5.52 104.83) = 100.000% kept HA PHE 13 - HN ASN 75 10.73 +/- 0.87 0.008% * 0.4918% (1.00 0.02 0.02) = 0.000% HD2 PRO 33 - HN ASN 75 23.53 +/- 0.36 0.000% * 0.2791% (0.57 0.02 0.02) = 0.000% HA GLU- 59 - HN ASN 75 28.45 +/- 0.46 0.000% * 0.4885% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1393 (5.50, 6.74, 112.74 ppm): 2 chemical-shift based assignments, quality = 0.717, support = 0.0197, residual support = 0.0197: HA TYR 86 - HN ASN 74 17.87 +/- 0.67 85.045% * 93.2592% (0.73 0.02 0.02) = 98.745% kept HA TYR 86 - HD22 ASN 75 23.99 +/- 1.22 14.955% * 6.7408% (0.05 0.02 0.02) = 1.255% Distance limit 5.50 A violated in 20 structures by 12.37 A, eliminated. Peak unassigned. Peak 1394 (4.48, 7.72, 118.24 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.95, residual support = 20.5: HA ASN 69 - HN LYS+ 72 3.79 +/- 0.19 95.260% * 97.9308% (0.87 5.95 20.52) = 99.988% kept HA ASN 74 - HN LYS+ 72 7.01 +/- 0.06 2.471% * 0.3404% (0.90 0.02 1.95) = 0.009% HB2 SER 18 - HN LYS+ 72 7.21 +/- 0.43 2.182% * 0.0946% (0.25 0.02 0.02) = 0.002% HA ASN 100 - HN LYS+ 72 12.61 +/- 0.27 0.074% * 0.3170% (0.84 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 72 21.78 +/- 0.45 0.003% * 0.3762% (0.99 0.02 0.02) = 0.000% HA VAL 61 - HN LYS+ 72 19.19 +/- 0.36 0.006% * 0.1702% (0.45 0.02 0.02) = 0.000% HA VAL 7 - HN LYS+ 72 23.14 +/- 0.40 0.002% * 0.3663% (0.97 0.02 0.02) = 0.000% HA TYR 31 - HN LYS+ 72 24.48 +/- 0.44 0.001% * 0.0751% (0.20 0.02 0.02) = 0.000% HA MET 1 - HN LYS+ 72 34.20 +/- 2.29 0.000% * 0.3293% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1395 (5.50, 7.45, 119.53 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.02, residual support = 0.02: HA TYR 86 - HN VAL 71 17.22 +/- 0.70 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.72 A, eliminated. Peak unassigned. Peak 1396 (5.49, 6.97, 121.41 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 0.02, residual support = 0.02: HA TYR 86 - HN PHE 70 17.18 +/- 0.73 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.68 A, eliminated. Peak unassigned. Peak 1397 (7.71, 8.55, 119.62 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.95, residual support = 44.1: T HN LYS+ 72 - HN ASP- 73 2.59 +/- 0.09 100.000% *100.0000% (0.80 5.95 44.14) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1398 (9.43, 6.97, 121.41 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 5.19, residual support = 11.8: HN GLU- 68 - HN PHE 70 3.94 +/- 0.22 99.972% * 99.4436% (0.31 5.19 11.83) = 100.000% kept T HN TYR 97 - HN PHE 70 15.61 +/- 0.35 0.028% * 0.5564% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1399 (7.97, 6.97, 121.41 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 5.94, residual support = 42.6: HD21 ASN 69 - HN PHE 70 5.03 +/- 0.32 98.993% * 98.2700% (0.34 5.94 42.61) = 99.996% kept HN SER 18 - HN PHE 70 11.06 +/- 0.44 0.975% * 0.3986% (0.41 0.02 0.02) = 0.004% HN ALA 34 - HN PHE 70 19.72 +/- 0.39 0.029% * 0.6273% (0.65 0.02 0.02) = 0.000% HN THR 4 - HN PHE 70 28.52 +/- 1.42 0.003% * 0.7041% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1400 (7.71, 6.97, 121.41 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.96, residual support = 5.96: HN LYS+ 72 - HN PHE 70 4.14 +/- 0.21 100.000% *100.0000% (0.80 5.96 5.96) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1401 (7.41, 6.97, 121.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1402 (7.17, 6.97, 121.41 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 10.5: HD1 TRP 50 - HN PHE 70 3.93 +/- 0.45 98.698% * 99.0639% (0.76 3.00 10.54) = 99.997% kept HZ2 TRP 67 - HN PHE 70 8.54 +/- 0.31 1.149% * 0.1711% (0.20 0.02 1.41) = 0.002% QD TYR 45 - HN PHE 70 11.93 +/- 0.28 0.147% * 0.5245% (0.61 0.02 0.02) = 0.001% HN PHE 32 - HN PHE 70 20.34 +/- 0.36 0.006% * 0.2404% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1403 (6.98, 7.45, 119.53 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 6.8, residual support = 28.8: HN PHE 70 - HN VAL 71 2.53 +/- 0.08 97.586% * 99.2457% (0.90 6.80 28.80) = 99.998% kept HE3 TRP 67 - HN VAL 71 4.87 +/- 0.40 2.375% * 0.0905% (0.28 0.02 13.88) = 0.002% HH2 TRP 50 - HN VAL 71 9.56 +/- 0.36 0.035% * 0.1712% (0.53 0.02 0.02) = 0.000% QD TYR 97 - HN VAL 71 14.24 +/- 0.38 0.003% * 0.2105% (0.65 0.02 0.02) = 0.000% HE ARG+ 90 - HN VAL 71 18.33 +/- 0.73 0.001% * 0.2822% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1404 (7.72, 7.45, 119.53 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.52, residual support = 58.6: T HN LYS+ 72 - HN VAL 71 2.74 +/- 0.15 100.000% *100.0000% (0.99 7.52 58.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1405 (7.46, 7.72, 118.24 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 7.52, residual support = 58.6: T HN VAL 71 - HN LYS+ 72 2.74 +/- 0.15 99.397% * 98.7931% (0.80 7.52 58.58) = 99.999% kept HN LEU 76 - HN LYS+ 72 6.82 +/- 0.12 0.448% * 0.2254% (0.69 0.02 1.50) = 0.001% HD21 ASN 75 - HN LYS+ 72 8.39 +/- 0.80 0.154% * 0.1597% (0.49 0.02 0.99) = 0.000% HE21 GLN 8 - HN LYS+ 72 21.26 +/- 0.66 0.000% * 0.3273% (1.00 0.02 0.02) = 0.000% HN GLU- 30 - HN LYS+ 72 24.96 +/- 0.28 0.000% * 0.3252% (0.99 0.02 0.02) = 0.000% HN TYR 31 - HN LYS+ 72 23.70 +/- 0.43 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% HN THR 39 - HN LYS+ 72 21.33 +/- 0.30 0.000% * 0.0575% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1406 (8.55, 7.72, 118.24 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.95, residual support = 44.1: T HN ASP- 73 - HN LYS+ 72 2.59 +/- 0.09 99.985% * 99.4612% (0.99 5.95 44.14) = 100.000% kept HN VAL 94 - HN LYS+ 72 11.38 +/- 0.35 0.014% * 0.2046% (0.61 0.02 0.02) = 0.000% HN PHE 9 - HN LYS+ 72 18.12 +/- 0.32 0.001% * 0.3343% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1407 (7.47, 8.55, 119.62 ppm): 8 chemical-shift based assignments, quality = 0.341, support = 3.84, residual support = 7.65: HN VAL 71 - HN ASP- 73 3.90 +/- 0.10 94.437% * 93.7518% (0.34 3.84 7.66) = 99.934% kept HN LEU 76 - HN ASP- 73 6.66 +/- 0.17 3.865% * 1.4289% (1.00 0.02 0.02) = 0.062% HD21 ASN 75 - HN ASP- 73 7.91 +/- 0.84 1.687% * 0.1938% (0.14 0.02 2.00) = 0.004% HE21 GLN 8 - HN ASP- 73 20.78 +/- 0.69 0.004% * 0.9837% (0.69 0.02 0.02) = 0.000% HN THR 39 - HN ASP- 73 21.61 +/- 0.27 0.003% * 0.8108% (0.57 0.02 0.02) = 0.000% HN TYR 31 - HN ASP- 73 24.32 +/- 0.47 0.002% * 1.1467% (0.80 0.02 0.02) = 0.000% HN GLU- 30 - HN ASP- 73 25.77 +/- 0.36 0.001% * 1.1467% (0.80 0.02 0.02) = 0.000% HN LYS+ 60 - HN ASP- 73 25.21 +/- 0.46 0.001% * 0.5375% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1408 (7.01, 8.55, 119.62 ppm): 5 chemical-shift based assignments, quality = 0.812, support = 0.0172, residual support = 1.29: HZ2 TRP 50 - HN ASP- 73 6.28 +/- 0.28 82.191% * 29.7694% (0.95 0.02 1.50) = 85.798% kept HE3 TRP 67 - HN ASP- 73 8.22 +/- 0.32 17.180% * 22.8520% (0.73 0.02 0.02) = 13.766% HD2 HIS 99 - HN ASP- 73 16.56 +/- 1.63 0.311% * 24.0503% (0.76 0.02 0.02) = 0.263% QE PHE 32 - HN ASP- 73 16.50 +/- 0.39 0.259% * 17.8169% (0.57 0.02 0.02) = 0.162% HE ARG+ 90 - HN ASP- 73 21.16 +/- 0.69 0.058% * 5.5114% (0.18 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 20 structures by 0.78 A, eliminated. Peak unassigned. Peak 1409 (6.74, 8.55, 119.62 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.05, residual support = 19.3: HN ASN 74 - HN ASP- 73 2.71 +/- 0.10 99.997% * 99.2862% (1.00 4.05 19.34) = 100.000% kept QE TYR 97 - HN ASP- 73 15.91 +/- 0.30 0.003% * 0.4745% (0.97 0.02 0.02) = 0.000% QE TYR 31 - HN ASP- 73 23.18 +/- 1.60 0.000% * 0.2393% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1410 (8.55, 6.74, 112.74 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.05, residual support = 19.3: T HN ASP- 73 - HN ASN 74 2.71 +/- 0.10 99.801% * 99.1181% (0.99 4.05 19.34) = 100.000% kept HN VAL 94 - HN ASN 74 9.13 +/- 0.39 0.074% * 0.2997% (0.61 0.02 0.02) = 0.000% HN ASP- 73 - HD22 ASN 75 8.54 +/- 0.73 0.120% * 0.0354% (0.07 0.02 2.00) = 0.000% HN PHE 9 - HN ASN 74 16.69 +/- 0.28 0.002% * 0.4898% (0.99 0.02 0.02) = 0.000% HN VAL 94 - HD22 ASN 75 15.46 +/- 1.20 0.004% * 0.0217% (0.04 0.02 0.02) = 0.000% HN PHE 9 - HD22 ASN 75 21.44 +/- 0.85 0.000% * 0.0354% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1411 (7.67, 6.74, 112.74 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.95, residual support = 36.9: T HN ASN 75 - HN ASN 74 2.38 +/- 0.06 98.761% * 99.9818% (0.92 7.95 36.89) = 100.000% kept HN ASN 75 - HD22 ASN 75 5.28 +/- 0.66 1.239% * 0.0182% (0.07 0.02 104.83) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1412 (7.48, 7.67, 117.95 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 8.8, residual support = 56.2: T HN LEU 76 - HN ASN 75 3.75 +/- 0.09 99.992% * 99.0041% (0.76 8.80 56.15) = 100.000% kept HN THR 39 - HN ASN 75 24.11 +/- 0.36 0.001% * 0.2842% (0.97 0.02 0.02) = 0.000% HN TYR 31 - HN ASN 75 25.62 +/- 0.56 0.001% * 0.2919% (0.99 0.02 0.02) = 0.000% HE21 GLN 8 - HN ASN 75 20.80 +/- 0.80 0.004% * 0.0734% (0.25 0.02 0.02) = 0.000% HN LYS+ 60 - HN ASN 75 26.14 +/- 0.53 0.001% * 0.2460% (0.84 0.02 0.02) = 0.000% HN GLU- 30 - HN ASN 75 26.86 +/- 0.46 0.001% * 0.1004% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1413 (6.74, 7.67, 117.95 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 7.95, residual support = 36.9: HN ASN 74 - HN ASN 75 2.38 +/- 0.06 99.998% * 99.6352% (1.00 7.95 36.89) = 100.000% kept QE TYR 97 - HN ASN 75 14.75 +/- 0.34 0.002% * 0.2425% (0.97 0.02 0.02) = 0.000% QE TYR 31 - HN ASN 75 24.11 +/- 1.63 0.000% * 0.1223% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1414 (6.70, 7.44, 112.96 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 2.96, residual support = 104.8: O HD22 ASN 75 - HD21 ASN 75 1.73 +/- 0.00 100.000% * 99.6539% (0.93 2.96 104.83) = 100.000% kept QE TYR 31 - HD21 ASN 75 26.49 +/- 1.79 0.000% * 0.3461% (0.48 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1415 (7.46, 6.71, 112.96 ppm): 14 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 104.8: O T HD21 ASN 75 - HD22 ASN 75 1.73 +/- 0.00 99.381% * 94.3526% (0.49 2.96 104.83) = 99.999% kept HN LEU 76 - HD22 ASN 75 5.65 +/- 0.38 0.093% * 0.8987% (0.69 0.02 56.15) = 0.001% T HN LEU 76 - HN ASN 74 4.57 +/- 0.15 0.303% * 0.0650% (0.05 0.02 46.94) = 0.000% HN VAL 71 - HN ASN 74 4.99 +/- 0.16 0.178% * 0.0757% (0.06 0.02 0.02) = 0.000% HD21 ASN 75 - HN ASN 74 6.52 +/- 0.65 0.043% * 0.0460% (0.04 0.02 36.89) = 0.000% HN VAL 71 - HD22 ASN 75 10.87 +/- 0.49 0.002% * 1.0476% (0.80 0.02 3.66) = 0.000% HE21 GLN 8 - HD22 ASN 75 23.76 +/- 1.47 0.000% * 1.3054% (1.00 0.02 0.02) = 0.000% HE21 GLN 8 - HN ASN 74 19.08 +/- 0.76 0.000% * 0.0944% (0.07 0.02 0.02) = 0.000% T HN GLU- 30 - HD22 ASN 75 30.45 +/- 0.88 0.000% * 1.2967% (0.99 0.02 0.02) = 0.000% T HN TYR 31 - HD22 ASN 75 29.46 +/- 0.87 0.000% * 0.4463% (0.34 0.02 0.02) = 0.000% HN THR 39 - HD22 ASN 75 28.80 +/- 0.79 0.000% * 0.2291% (0.18 0.02 0.02) = 0.000% T HN GLU- 30 - HN ASN 74 25.28 +/- 0.47 0.000% * 0.0937% (0.07 0.02 0.02) = 0.000% T HN TYR 31 - HN ASN 74 23.88 +/- 0.56 0.000% * 0.0323% (0.02 0.02 0.02) = 0.000% HN THR 39 - HN ASN 74 22.06 +/- 0.35 0.000% * 0.0166% (0.01 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1416 (7.67, 7.47, 115.83 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 8.8, residual support = 56.2: T HN ASN 75 - HN LEU 76 3.75 +/- 0.09 100.000% *100.0000% (0.92 8.80 56.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1417 (6.42, 7.47, 115.83 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 6.5, residual support = 56.6: HN GLU- 77 - HN LEU 76 2.94 +/- 0.11 100.000% *100.0000% (1.00 6.50 56.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1418 (6.75, 7.47, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 6.41, residual support = 46.9: HN ASN 74 - HN LEU 76 4.57 +/- 0.15 99.719% * 99.5469% (0.69 6.41 46.94) = 99.999% kept QE TYR 97 - HN LEU 76 12.27 +/- 0.33 0.273% * 0.3920% (0.87 0.02 0.02) = 0.001% QE TYR 31 - HN LEU 76 22.71 +/- 1.62 0.008% * 0.0612% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1419 (7.16, 7.47, 115.83 ppm): 4 chemical-shift based assignments, quality = 0.538, support = 0.0178, residual support = 0.0178: HZ2 TRP 67 - HN LEU 76 7.34 +/- 0.43 84.187% * 23.9891% (0.61 0.02 0.02) = 88.756% kept HD1 TRP 50 - HN LEU 76 12.17 +/- 0.38 4.133% * 39.4636% (1.00 0.02 0.02) = 7.168% QD TYR 45 - HN LEU 76 10.35 +/- 0.53 11.616% * 7.8272% (0.20 0.02 0.02) = 3.996% HN PHE 32 - HN LEU 76 24.42 +/- 0.51 0.064% * 28.7202% (0.73 0.02 0.02) = 0.080% Distance limit 5.50 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 1420 (7.07, 7.47, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 0.0187, residual support = 0.0187: HN LYS+ 17 - HN LEU 76 11.25 +/- 0.65 83.569% * 73.5405% (0.49 0.02 0.02) = 93.393% kept HD22 ASN 69 - HN LEU 76 14.85 +/- 0.41 16.431% * 26.4595% (0.18 0.02 0.02) = 6.607% Distance limit 5.50 A violated in 20 structures by 5.75 A, eliminated. Peak unassigned. Peak 1422 (4.44, 6.97, 121.41 ppm): 9 chemical-shift based assignments, quality = 0.106, support = 4.12, residual support = 25.7: O HA ASN 69 - HN PHE 70 3.61 +/- 0.04 46.895% * 60.6537% (0.18 6.83 42.61) = 60.267% kept HA TRP 67 - HN PHE 70 3.54 +/- 0.17 52.867% * 35.4696% (0.49 1.44 1.41) = 39.731% HB THR 64 - HN PHE 70 11.14 +/- 0.25 0.055% * 0.8794% (0.87 0.02 0.02) = 0.001% HA ASN 74 - HN PHE 70 9.29 +/- 0.27 0.168% * 0.1564% (0.15 0.02 0.02) = 0.001% HA VAL 61 - HN PHE 70 17.40 +/- 0.33 0.004% * 0.5334% (0.53 0.02 0.02) = 0.000% HA ASN 100 - HN PHE 70 15.37 +/- 0.38 0.008% * 0.2006% (0.20 0.02 0.02) = 0.000% HA TYR 31 - HN PHE 70 21.50 +/- 0.49 0.001% * 0.8468% (0.84 0.02 0.02) = 0.000% HA GLU- 6 - HN PHE 70 23.32 +/- 0.77 0.001% * 0.8794% (0.87 0.02 0.02) = 0.000% HA1 GLY 98 - HN PHE 70 21.03 +/- 0.33 0.001% * 0.3805% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1423 (3.83, 6.97, 121.41 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 6.63, residual support = 11.8: HA GLU- 68 - HN PHE 70 4.33 +/- 0.23 99.562% * 99.4648% (0.84 6.63 11.83) = 99.999% kept HB3 SER 21 - HN PHE 70 10.91 +/- 0.38 0.402% * 0.1610% (0.45 0.02 0.02) = 0.001% HA MET 101 - HN PHE 70 16.85 +/- 0.87 0.032% * 0.0629% (0.18 0.02 0.02) = 0.000% HA2 GLY 27 - HN PHE 70 23.63 +/- 0.30 0.004% * 0.3114% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.20, 6.97, 121.41 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.8, residual support = 42.6: HB2 ASN 69 - HN PHE 70 2.86 +/- 0.53 99.898% * 99.6445% (0.80 5.80 42.61) = 100.000% kept HB3 SER 18 - HN PHE 70 9.87 +/- 0.72 0.102% * 0.0955% (0.22 0.02 0.02) = 0.000% HD2 ARG+ 88 - HN PHE 70 22.67 +/- 1.72 0.001% * 0.2601% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1425 (3.04, 6.97, 121.41 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.8, residual support = 42.6: HB3 ASN 69 - HN PHE 70 3.31 +/- 0.38 99.990% * 97.7847% (0.25 5.80 42.61) = 100.000% kept HE2 LYS+ 60 - HN PHE 70 20.91 +/- 2.03 0.002% * 1.1287% (0.84 0.02 0.02) = 0.000% QB PHE 32 - HN PHE 70 17.01 +/- 0.32 0.007% * 0.3757% (0.28 0.02 0.02) = 0.000% HA ARG+ 88 - HN PHE 70 21.52 +/- 0.76 0.002% * 0.7109% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1426 (2.40, 6.97, 121.41 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.29, residual support = 21.9: O HA PHE 70 - HN PHE 70 2.84 +/- 0.01 95.065% * 94.9443% (0.18 4.29 21.91) = 99.979% kept HG3 GLU- 68 - HN PHE 70 4.68 +/- 0.23 4.931% * 0.3901% (0.15 0.02 11.83) = 0.021% HB2 GLN 8 - HN PHE 70 19.44 +/- 0.89 0.001% * 2.1120% (0.84 0.02 0.02) = 0.000% HB3 ASP- 89 - HN PHE 70 19.54 +/- 0.69 0.001% * 1.3303% (0.53 0.02 0.02) = 0.000% HE3 LYS+ 56 - HN PHE 70 18.62 +/- 0.88 0.001% * 0.4428% (0.18 0.02 0.02) = 0.000% HB2 PRO 37 - HN PHE 70 21.16 +/- 0.39 0.001% * 0.7804% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1427 (2.60, 6.97, 121.41 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.62, residual support = 28.8: HA VAL 71 - HN PHE 70 5.08 +/- 0.07 98.538% * 98.4986% (0.90 4.62 28.80) = 99.996% kept HB2 ASP- 41 - HN PHE 70 11.17 +/- 1.05 1.071% * 0.2886% (0.61 0.02 0.02) = 0.003% HB3 ASN 100 - HN PHE 70 13.40 +/- 0.35 0.297% * 0.3078% (0.65 0.02 0.02) = 0.001% HG3 MET 10 - HN PHE 70 16.83 +/- 0.36 0.076% * 0.3078% (0.65 0.02 0.02) = 0.000% HD3 PRO 35 - HN PHE 70 21.77 +/- 0.33 0.016% * 0.1469% (0.31 0.02 0.02) = 0.000% HG2 MET 1 - HN PHE 70 32.47 +/- 2.84 0.002% * 0.4502% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1428 (1.88, 6.97, 121.41 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.63, residual support = 21.9: O QB PHE 70 - HN PHE 70 2.27 +/- 0.26 96.956% * 97.8922% (0.87 4.63 21.91) = 99.996% kept HB VAL 71 - HN PHE 70 4.64 +/- 0.69 2.187% * 0.1355% (0.28 0.02 28.80) = 0.003% QB LYS+ 72 - HN PHE 70 5.24 +/- 0.35 0.851% * 0.0752% (0.15 0.02 5.96) = 0.001% QB LYS+ 80 - HN PHE 70 13.13 +/- 0.49 0.003% * 0.4830% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 17 - HN PHE 70 13.58 +/- 0.60 0.003% * 0.4609% (0.95 0.02 0.02) = 0.000% HB VAL 7 - HN PHE 70 19.03 +/- 0.67 0.000% * 0.4703% (0.97 0.02 0.02) = 0.000% HB3 GLU- 59 - HN PHE 70 25.43 +/- 0.58 0.000% * 0.4830% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1429 (0.29, 6.97, 121.41 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.75, residual support = 28.8: QG1 VAL 71 - HN PHE 70 4.38 +/- 0.44 91.540% * 98.5211% (0.28 5.76 28.80) = 99.968% kept QD1 LEU 63 - HN PHE 70 6.62 +/- 0.23 8.431% * 0.3423% (0.28 0.02 0.02) = 0.032% QG1 VAL 7 - HN PHE 70 17.26 +/- 0.86 0.029% * 1.1366% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1430 (0.57, 6.97, 121.41 ppm): 2 chemical-shift based assignments, quality = 0.409, support = 0.0126, residual support = 0.0126: QD2 LEU 63 - HN PHE 70 8.12 +/- 0.33 68.920% * 43.6457% (0.65 0.02 0.02) = 63.200% kept QD2 LEU 22 - HN PHE 70 9.37 +/- 0.71 31.080% * 56.3543% (0.84 0.02 0.02) = 36.800% Distance limit 5.50 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 1431 (4.47, 7.45, 119.53 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.53, residual support = 9.15: HA ASN 69 - HN VAL 71 4.56 +/- 0.27 95.867% * 97.0304% (0.97 3.53 9.15) = 99.976% kept HA ASN 74 - HN VAL 71 7.88 +/- 0.18 3.880% * 0.5394% (0.95 0.02 0.02) = 0.022% HA ASN 100 - HN VAL 71 13.22 +/- 0.42 0.180% * 0.5590% (0.98 0.02 0.02) = 0.001% HA VAL 61 - HN VAL 71 17.09 +/- 0.32 0.036% * 0.5114% (0.90 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 71 19.80 +/- 0.41 0.015% * 0.4566% (0.80 0.02 0.02) = 0.000% HA VAL 7 - HN VAL 71 20.62 +/- 0.50 0.012% * 0.3228% (0.57 0.02 0.02) = 0.000% HA TYR 31 - HN VAL 71 21.77 +/- 0.47 0.009% * 0.3459% (0.61 0.02 0.02) = 0.000% HA MET 1 - HN VAL 71 31.56 +/- 2.31 0.001% * 0.2344% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1432 (3.83, 7.45, 119.53 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.61, residual support = 51.4: HA GLU- 68 - HN VAL 71 3.23 +/- 0.09 99.891% * 99.2323% (0.84 4.61 51.36) = 100.000% kept HB3 SER 21 - HN VAL 71 10.36 +/- 0.32 0.097% * 0.2309% (0.45 0.02 0.02) = 0.000% HA MET 101 - HN VAL 71 14.86 +/- 0.74 0.011% * 0.0902% (0.18 0.02 0.02) = 0.000% HA2 GLY 27 - HN VAL 71 22.79 +/- 0.29 0.001% * 0.4467% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1433 (2.62, 7.45, 119.53 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 5.69, residual support = 90.0: O HA VAL 71 - HN VAL 71 2.77 +/- 0.05 99.945% * 99.0025% (0.95 5.69 89.98) = 100.000% kept HB2 ASP- 41 - HN VAL 71 12.59 +/- 1.01 0.013% * 0.3603% (0.98 0.02 0.02) = 0.000% HB3 ASN 100 - HN VAL 71 11.33 +/- 0.31 0.022% * 0.0818% (0.22 0.02 0.02) = 0.000% QG MET 101 - HN VAL 71 13.96 +/- 1.62 0.010% * 0.1022% (0.28 0.02 0.02) = 0.000% HG2 MET 10 - HN VAL 71 15.46 +/- 0.62 0.003% * 0.1135% (0.31 0.02 0.02) = 0.000% HG3 MET 10 - HN VAL 71 15.32 +/- 0.55 0.004% * 0.0818% (0.22 0.02 0.02) = 0.000% HD2 PRO 25 - HN VAL 71 15.88 +/- 0.38 0.003% * 0.0644% (0.18 0.02 0.02) = 0.000% HG2 MET 1 - HN VAL 71 32.61 +/- 2.80 0.000% * 0.1934% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1434 (2.42, 7.45, 119.53 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.88, residual support = 28.8: O HA PHE 70 - HN VAL 71 3.59 +/- 0.04 99.998% * 99.4704% (0.97 3.88 28.80) = 100.000% kept HB2 PRO 37 - HN VAL 71 22.34 +/- 0.39 0.002% * 0.5296% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.91, 7.45, 119.53 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 90.0: O HB VAL 71 - HN VAL 71 2.36 +/- 0.55 99.942% * 98.3477% (1.00 5.05 89.98) = 100.000% kept HB2 LYS+ 17 - HN VAL 71 11.87 +/- 0.65 0.015% * 0.1746% (0.45 0.02 0.02) = 0.000% QB LYS+ 80 - HN VAL 71 11.04 +/- 0.49 0.026% * 0.0867% (0.22 0.02 0.02) = 0.000% HB3 GLU- 16 - HN VAL 71 14.53 +/- 0.52 0.004% * 0.2828% (0.73 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 71 13.02 +/- 0.64 0.009% * 0.0682% (0.18 0.02 0.02) = 0.000% QB GLU- 6 - HN VAL 71 20.33 +/- 0.52 0.001% * 0.2675% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN VAL 71 20.31 +/- 0.66 0.001% * 0.2828% (0.73 0.02 0.02) = 0.000% HB3 TYR 31 - HN VAL 71 20.29 +/- 0.87 0.001% * 0.1746% (0.45 0.02 0.02) = 0.000% HB VAL 7 - HN VAL 71 18.84 +/- 0.68 0.001% * 0.0682% (0.18 0.02 0.02) = 0.000% QG PRO 37 - HN VAL 71 21.40 +/- 0.33 0.000% * 0.1601% (0.41 0.02 0.02) = 0.000% HB3 GLU- 59 - HN VAL 71 24.74 +/- 0.60 0.000% * 0.0867% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.74, 7.45, 119.53 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.52, residual support = 90.0: QG2 VAL 71 - HN VAL 71 3.36 +/- 0.36 99.447% * 99.0921% (0.73 5.52 89.98) = 99.999% kept QG1 ILE 96 - HN VAL 71 8.59 +/- 0.35 0.407% * 0.1375% (0.28 0.02 0.02) = 0.001% QD1 LEU 43 - HN VAL 71 10.88 +/- 0.59 0.102% * 0.4903% (0.99 0.02 0.02) = 0.001% QG1 VAL 61 - HN VAL 71 12.47 +/- 0.33 0.044% * 0.2801% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1437 (0.32, 7.45, 119.53 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 90.0: QG1 VAL 71 - HN VAL 71 2.54 +/- 0.43 99.494% * 99.2104% (1.00 5.75 89.98) = 99.998% kept QD1 LEU 63 - HN VAL 71 6.48 +/- 0.24 0.470% * 0.3452% (1.00 0.02 0.02) = 0.002% QD1 ILE 24 - HN VAL 71 10.08 +/- 0.20 0.034% * 0.2764% (0.80 0.02 0.02) = 0.000% QG1 VAL 7 - HN VAL 71 17.16 +/- 0.79 0.001% * 0.1680% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1438 (3.96, 7.72, 118.24 ppm): 3 chemical-shift based assignments, quality = 0.198, support = 6.18, residual support = 75.6: O HA LYS+ 72 - HN LYS+ 72 2.80 +/- 0.03 99.888% * 98.4300% (0.20 6.18 75.59) = 99.999% kept HA SER 15 - HN LYS+ 72 9.12 +/- 0.66 0.102% * 0.4013% (0.25 0.02 0.02) = 0.000% HB THR 51 - HN LYS+ 72 12.99 +/- 0.21 0.010% * 1.1687% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1439 (2.95, 7.72, 118.24 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 0.01, residual support = 0.01: HD3 ARG+ 48 - HN LYS+ 72 10.93 +/- 0.38 50.356% * 14.1258% (0.92 0.02 0.02) = 50.241% kept QE LYS+ 17 - HN LYS+ 72 11.32 +/- 1.02 42.377% * 14.1258% (0.92 0.02 0.02) = 42.281% QE LYS+ 55 - HN LYS+ 72 16.77 +/- 0.75 4.035% * 15.3023% (1.00 0.02 0.02) = 4.361% HB3 PHE 9 - HN LYS+ 72 19.50 +/- 0.37 1.567% * 12.2532% (0.80 0.02 0.02) = 1.356% HE3 LYS+ 60 - HN LYS+ 72 22.30 +/- 1.46 0.747% * 15.3023% (1.00 0.02 0.02) = 0.807% HB2 ASP- 89 - HN LYS+ 72 22.76 +/- 0.46 0.623% * 15.1669% (0.99 0.02 0.02) = 0.667% HD3 ARG+ 88 - HN LYS+ 72 26.49 +/- 1.74 0.296% * 13.7236% (0.90 0.02 0.02) = 0.287% Distance limit 5.50 A violated in 20 structures by 5.43 A, eliminated. Peak unassigned. Peak 1440 (2.47, 7.72, 118.24 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.52, residual support = 32.9: HG2 GLU- 68 - HN LYS+ 72 4.42 +/- 0.29 99.952% * 99.5318% (0.65 4.52 32.94) = 100.000% kept HB2 GLN 83 - HN LYS+ 72 16.06 +/- 0.55 0.048% * 0.4682% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1441 (1.86, 7.72, 118.24 ppm): 11 chemical-shift based assignments, quality = 0.946, support = 5.94, residual support = 75.6: O QB LYS+ 72 - HN LYS+ 72 2.42 +/- 0.10 98.148% * 98.3263% (0.95 5.94 75.59) = 99.996% kept QB PHE 70 - HN LYS+ 72 4.72 +/- 0.21 1.830% * 0.1983% (0.57 0.02 5.96) = 0.004% QB LYS+ 80 - HN LYS+ 72 11.09 +/- 0.38 0.011% * 0.1195% (0.34 0.02 0.02) = 0.000% QB MET 54 - HN LYS+ 72 13.83 +/- 0.44 0.003% * 0.3038% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 11 - HN LYS+ 72 14.56 +/- 0.98 0.002% * 0.2543% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 17 - HN LYS+ 72 12.66 +/- 0.67 0.005% * 0.0540% (0.15 0.02 0.02) = 0.000% HG3 PRO 33 - HN LYS+ 72 19.12 +/- 0.27 0.000% * 0.1705% (0.49 0.02 0.02) = 0.000% HB3 PRO 33 - HN LYS+ 72 21.67 +/- 0.35 0.000% * 0.2406% (0.69 0.02 0.02) = 0.000% HB VAL 7 - HN LYS+ 72 21.44 +/- 0.63 0.000% * 0.1440% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 90 - HN LYS+ 72 21.76 +/- 0.32 0.000% * 0.0693% (0.20 0.02 0.02) = 0.000% HB3 GLU- 59 - HN LYS+ 72 26.64 +/- 0.72 0.000% * 0.1195% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.65, 7.72, 118.24 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD LYS+ 17 - HN LYS+ 72 10.94 +/- 1.11 49.835% * 16.5464% (0.95 0.02 0.02) = 49.836% HB2 LEU 43 - HN LYS+ 72 12.68 +/- 0.64 20.905% * 16.8806% (0.97 0.02 0.02) = 21.328% QD LYS+ 11 - HN LYS+ 72 13.51 +/- 0.63 14.004% * 17.4528% (1.00 0.02 0.02) = 14.772% QB PRO 12 - HN LYS+ 72 13.92 +/- 0.43 11.506% * 16.5464% (0.95 0.02 0.02) = 11.506% HB3 LYS+ 55 - HN LYS+ 72 18.67 +/- 0.56 1.966% * 13.3676% (0.76 0.02 0.02) = 1.588% HG2 PRO 25 - HN LYS+ 72 20.53 +/- 0.40 1.117% * 7.1910% (0.41 0.02 0.02) = 0.485% HB2 LYS+ 56 - HN LYS+ 72 22.32 +/- 0.63 0.667% * 12.0151% (0.69 0.02 0.02) = 0.484% Peak unassigned. Peak 1443 (1.50, 7.72, 118.24 ppm): 5 chemical-shift based assignments, quality = 0.436, support = 0.0154, residual support = 0.0154: HG3 LYS+ 17 - HN LYS+ 72 10.65 +/- 0.97 68.684% * 20.5835% (0.57 0.02 0.02) = 77.026% kept HG2 ARG+ 48 - HN LYS+ 72 13.31 +/- 0.70 18.998% * 9.0656% (0.25 0.02 0.02) = 9.384% HG12 ILE 95 - HN LYS+ 72 15.73 +/- 0.39 7.006% * 19.1281% (0.53 0.02 0.02) = 7.302% HG3 PRO 25 - HN LYS+ 72 19.96 +/- 0.43 1.690% * 36.2760% (1.00 0.02 0.02) = 3.340% HG2 GLU- 23 - HN LYS+ 72 17.51 +/- 0.31 3.622% * 14.9467% (0.41 0.02 0.02) = 2.949% Distance limit 5.50 A violated in 20 structures by 5.15 A, eliminated. Peak unassigned. Peak 1444 (0.75, 7.72, 118.24 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 7.39, residual support = 58.6: QG2 VAL 71 - HN LYS+ 72 2.59 +/- 0.41 99.985% * 99.7780% (1.00 7.39 58.58) = 100.000% kept QD1 LEU 43 - HN LYS+ 72 12.61 +/- 0.54 0.010% * 0.1747% (0.65 0.02 0.02) = 0.000% QG1 VAL 61 - HN LYS+ 72 14.39 +/- 0.33 0.005% * 0.0473% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1445 (0.32, 7.72, 118.24 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 58.6: QG1 VAL 71 - HN LYS+ 72 4.04 +/- 0.28 98.762% * 99.2988% (1.00 6.48 58.58) = 99.996% kept QD1 LEU 63 - HN LYS+ 72 8.64 +/- 0.25 1.084% * 0.3065% (1.00 0.02 0.02) = 0.003% QD1 ILE 24 - HN LYS+ 72 12.09 +/- 0.20 0.145% * 0.2455% (0.80 0.02 0.02) = 0.000% QG1 VAL 7 - HN LYS+ 72 19.34 +/- 0.76 0.009% * 0.1492% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1446 (3.98, 8.55, 119.62 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.46, residual support = 44.1: O HA LYS+ 72 - HN ASP- 73 3.54 +/- 0.02 99.698% * 99.1069% (0.98 5.46 44.14) = 99.999% kept HA SER 15 - HN ASP- 73 11.18 +/- 0.67 0.113% * 0.3695% (1.00 0.02 0.02) = 0.000% HB2 SER 46 - HN ASP- 73 10.20 +/- 0.66 0.188% * 0.1263% (0.34 0.02 0.02) = 0.000% HA1 GLY 5 - HN ASP- 73 29.08 +/- 0.89 0.000% * 0.2830% (0.76 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 73 28.74 +/- 0.44 0.000% * 0.1143% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1447 (4.32, 8.55, 119.62 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 5.41, residual support = 20.3: O HA ASP- 73 - HN ASP- 73 2.74 +/- 0.03 99.994% * 98.7700% (0.99 5.41 20.34) = 100.000% kept HA ILE 14 - HN ASP- 73 14.01 +/- 0.46 0.006% * 0.0820% (0.22 0.02 0.02) = 0.000% HA ILE 38 - HN ASP- 73 24.82 +/- 0.25 0.000% * 0.2234% (0.61 0.02 0.02) = 0.000% HB THR 4 - HN ASP- 73 31.24 +/- 2.15 0.000% * 0.3484% (0.95 0.02 0.02) = 0.000% HA PHE 28 - HN ASP- 73 24.38 +/- 0.33 0.000% * 0.0729% (0.20 0.02 0.02) = 0.000% HA THR 4 - HN ASP- 73 31.09 +/- 1.14 0.000% * 0.2949% (0.80 0.02 0.02) = 0.000% HA ALA 2 - HN ASP- 73 32.88 +/- 1.83 0.000% * 0.2085% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1448 (4.45, 8.55, 119.62 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 1.23, residual support = 0.716: HA ASN 69 - HN ASP- 73 4.82 +/- 0.23 58.513% * 44.9870% (0.57 2.13 1.24) = 57.887% kept HA ASN 74 - HN ASP- 73 5.21 +/- 0.07 36.796% * 52.0283% (0.53 2.65 19.34) = 42.100% HA TRP 67 - HN ASP- 73 7.42 +/- 0.13 4.361% * 0.1008% (0.14 0.02 0.02) = 0.010% HA ASN 100 - HN ASP- 73 11.94 +/- 0.19 0.253% * 0.4518% (0.61 0.02 0.02) = 0.003% HB THR 64 - HN ASP- 73 15.49 +/- 0.29 0.053% * 0.3063% (0.41 0.02 0.02) = 0.000% HA VAL 61 - HN ASP- 73 20.96 +/- 0.35 0.009% * 0.7047% (0.95 0.02 0.02) = 0.000% HA TYR 31 - HN ASP- 73 24.92 +/- 0.49 0.003% * 0.7302% (0.98 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASP- 73 23.56 +/- 0.45 0.004% * 0.2541% (0.34 0.02 0.02) = 0.000% HA GLU- 6 - HN ASP- 73 25.34 +/- 0.70 0.003% * 0.3063% (0.41 0.02 0.02) = 0.000% HA VAL 7 - HN ASP- 73 23.12 +/- 0.39 0.005% * 0.1305% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1449 (2.95, 8.55, 119.62 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 0.0168, residual support = 0.0168: HD3 ARG+ 48 - HN ASP- 73 9.19 +/- 0.36 84.236% * 14.1258% (0.92 0.02 0.02) = 84.176% kept QE LYS+ 17 - HN ASP- 73 12.89 +/- 1.12 12.461% * 14.1258% (0.92 0.02 0.02) = 12.452% QE LYS+ 55 - HN ASP- 73 18.03 +/- 0.79 1.571% * 15.3023% (1.00 0.02 0.02) = 1.701% HB3 PHE 9 - HN ASP- 73 19.92 +/- 0.24 0.827% * 12.2532% (0.80 0.02 0.02) = 0.717% HB2 ASP- 89 - HN ASP- 73 22.24 +/- 0.54 0.431% * 15.1669% (0.99 0.02 0.02) = 0.462% HE3 LYS+ 60 - HN ASP- 73 24.01 +/- 1.50 0.288% * 15.3023% (1.00 0.02 0.02) = 0.312% HD3 ARG+ 88 - HN ASP- 73 26.24 +/- 1.84 0.185% * 13.7236% (0.90 0.02 0.02) = 0.179% Distance limit 5.50 A violated in 20 structures by 3.69 A, eliminated. Peak unassigned. Peak 1450 (2.75, 8.55, 119.62 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 0.011, residual support = 0.011: HB2 ASN 100 - HN ASP- 73 10.10 +/- 0.52 72.468% * 10.2539% (0.22 0.02 0.02) = 55.045% kept HB3 TYR 93 - HN ASP- 73 14.34 +/- 0.56 9.218% * 38.4702% (0.84 0.02 0.02) = 26.269% QB ASP- 78 - HN ASP- 73 12.81 +/- 0.29 17.623% * 12.8056% (0.28 0.02 0.02) = 16.717% HB3 PHE 28 - HN ASP- 73 22.02 +/- 0.40 0.691% * 38.4702% (0.84 0.02 0.02) = 1.969% Distance limit 5.50 A violated in 20 structures by 4.60 A, eliminated. Peak unassigned. Peak 1451 (2.67, 8.55, 119.62 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 3.07, residual support = 20.3: O HB3 ASP- 73 - HN ASP- 73 2.93 +/- 0.14 100.000% * 98.4183% (0.28 3.07 20.34) = 100.000% kept QB ASP- 3 - HN ASP- 73 28.97 +/- 2.25 0.000% * 1.5817% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.40, 8.55, 119.62 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.17, residual support = 1.31: HA PHE 70 - HN ASP- 73 3.15 +/- 0.20 99.200% * 83.6440% (0.18 1.17 1.31) = 99.988% kept HG3 GLU- 68 - HN ASP- 73 7.18 +/- 0.31 0.797% * 1.2622% (0.15 0.02 0.02) = 0.012% HB2 GLN 8 - HN ASP- 73 20.60 +/- 0.86 0.001% * 6.8327% (0.84 0.02 0.02) = 0.000% HB3 ASP- 89 - HN ASP- 73 22.56 +/- 0.71 0.001% * 4.3038% (0.53 0.02 0.02) = 0.000% HE3 LYS+ 56 - HN ASP- 73 22.78 +/- 0.80 0.001% * 1.4326% (0.18 0.02 0.02) = 0.000% HB2 PRO 37 - HN ASP- 73 25.56 +/- 0.38 0.000% * 2.5248% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1453 (1.85, 8.55, 119.62 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 6.26, residual support = 44.1: QB LYS+ 72 - HN ASP- 73 2.97 +/- 0.06 92.759% * 97.9792% (0.90 6.26 44.14) = 99.995% kept QB PHE 70 - HN ASP- 73 4.56 +/- 0.11 7.221% * 0.0612% (0.18 0.02 1.31) = 0.005% QB MET 54 - HN ASP- 73 14.93 +/- 0.40 0.006% * 0.3370% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 11 - HN ASP- 73 15.56 +/- 1.03 0.005% * 0.3492% (1.00 0.02 0.02) = 0.000% QE MET 10 - HN ASP- 73 16.11 +/- 0.98 0.004% * 0.1566% (0.45 0.02 0.02) = 0.000% HG3 PRO 33 - HN ASP- 73 20.16 +/- 0.31 0.001% * 0.3223% (0.92 0.02 0.02) = 0.000% HB ILE 24 - HN ASP- 73 18.42 +/- 0.37 0.002% * 0.1566% (0.45 0.02 0.02) = 0.000% HB3 PRO 33 - HN ASP- 73 22.72 +/- 0.38 0.000% * 0.3484% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 90 - HN ASP- 73 21.73 +/- 0.36 0.001% * 0.2118% (0.61 0.02 0.02) = 0.000% HD3 PRO 25 - HN ASP- 73 19.60 +/- 0.49 0.001% * 0.0777% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1454 (1.49, 8.55, 119.62 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 ARG+ 48 - HN ASP- 73 11.46 +/- 0.81 50.366% * 19.1153% (0.69 0.02 0.02) = 44.998% HG3 LYS+ 17 - HN ASP- 73 12.74 +/- 1.02 28.253% * 26.8560% (0.97 0.02 0.02) = 35.464% HG12 ILE 95 - HN ASP- 73 14.55 +/- 0.44 12.389% * 26.3242% (0.95 0.02 0.02) = 15.243% HB3 PHE 84 - HN ASP- 73 15.80 +/- 0.63 7.599% * 8.5891% (0.31 0.02 0.02) = 3.051% HG3 PRO 25 - HN ASP- 73 20.96 +/- 0.55 1.392% * 19.1153% (0.69 0.02 0.02) = 1.244% Peak unassigned. Peak 1455 (0.74, 8.55, 119.62 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.94, residual support = 7.66: QG2 VAL 71 - HN ASP- 73 4.38 +/- 0.18 96.876% * 98.7318% (0.73 3.94 7.66) = 99.992% kept QG1 ILE 96 - HN ASP- 73 7.99 +/- 0.32 2.788% * 0.1921% (0.28 0.02 0.02) = 0.006% QD1 LEU 43 - HN ASP- 73 11.63 +/- 0.52 0.288% * 0.6849% (0.99 0.02 0.02) = 0.002% QG1 VAL 61 - HN ASP- 73 15.64 +/- 0.34 0.048% * 0.3912% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1456 (4.47, 6.74, 112.74 ppm): 16 chemical-shift based assignments, quality = 0.946, support = 4.62, residual support = 40.7: O HA ASN 74 - HN ASN 74 2.91 +/- 0.00 95.299% * 97.4693% (0.95 4.62 40.72) = 99.997% kept HA ASN 69 - HN ASN 74 7.38 +/- 0.18 0.362% * 0.4305% (0.97 0.02 0.02) = 0.002% HA ASN 74 - HD22 ASN 75 6.24 +/- 1.37 3.623% * 0.0305% (0.07 0.02 36.89) = 0.001% HA ASN 100 - HN ASN 74 9.49 +/- 0.20 0.080% * 0.4373% (0.98 0.02 0.02) = 0.000% HA ASN 100 - HD22 ASN 75 7.46 +/- 1.07 0.612% * 0.0316% (0.07 0.02 0.02) = 0.000% HA ASN 69 - HD22 ASN 75 12.03 +/- 0.73 0.021% * 0.0311% (0.07 0.02 0.02) = 0.000% HA VAL 61 - HN ASN 74 21.29 +/- 0.38 0.001% * 0.4001% (0.90 0.02 0.02) = 0.000% HA VAL 7 - HN ASN 74 21.99 +/- 0.45 0.001% * 0.2526% (0.57 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 74 23.50 +/- 0.50 0.000% * 0.3572% (0.80 0.02 0.02) = 0.000% HA TYR 31 - HN ASN 74 24.63 +/- 0.58 0.000% * 0.2706% (0.61 0.02 0.02) = 0.000% HA MET 1 - HN ASN 74 33.94 +/- 2.13 0.000% * 0.1834% (0.41 0.02 0.02) = 0.000% HA VAL 61 - HD22 ASN 75 25.52 +/- 0.98 0.000% * 0.0289% (0.06 0.02 0.02) = 0.000% HA LYS+ 60 - HD22 ASN 75 27.01 +/- 1.14 0.000% * 0.0258% (0.06 0.02 0.02) = 0.000% HA VAL 7 - HD22 ASN 75 27.35 +/- 0.89 0.000% * 0.0183% (0.04 0.02 0.02) = 0.000% HA TYR 31 - HD22 ASN 75 30.64 +/- 0.83 0.000% * 0.0196% (0.04 0.02 0.02) = 0.000% HA MET 1 - HD22 ASN 75 39.52 +/- 2.12 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1457 (4.30, 6.74, 112.74 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 5.07, residual support = 19.3: O HA ASP- 73 - HN ASN 74 3.63 +/- 0.01 98.621% * 96.8469% (0.31 5.07 19.34) = 99.999% kept HA ASP- 73 - HD22 ASN 75 8.02 +/- 1.09 1.306% * 0.0276% (0.02 0.02 2.00) = 0.000% HA PRO 12 - HN ASN 74 13.20 +/- 0.50 0.043% * 0.6519% (0.53 0.02 0.02) = 0.000% HA PHE 28 - HN ASN 74 23.60 +/- 0.42 0.001% * 1.2280% (0.99 0.02 0.02) = 0.000% HA PRO 12 - HD22 ASN 75 14.43 +/- 0.87 0.027% * 0.0471% (0.04 0.02 0.02) = 0.000% HA ALA 2 - HN ASN 74 32.07 +/- 1.74 0.000% * 1.0349% (0.84 0.02 0.02) = 0.000% HA PHE 28 - HD22 ASN 75 28.58 +/- 0.90 0.000% * 0.0888% (0.07 0.02 0.02) = 0.000% HA ALA 2 - HD22 ASN 75 37.56 +/- 2.00 0.000% * 0.0748% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1458 (3.73, 6.74, 112.74 ppm): 4 chemical-shift based assignments, quality = 0.958, support = 0.0192, residual support = 0.0192: HA2 GLY 47 - HN ASN 74 13.84 +/- 0.93 83.724% * 46.6296% (1.00 0.02 0.02) = 95.970% kept HD2 PRO 35 - HN ASN 74 25.09 +/- 0.39 2.521% * 46.6296% (1.00 0.02 0.02) = 2.890% HA2 GLY 47 - HD22 ASN 75 19.30 +/- 2.22 12.986% * 3.3704% (0.07 0.02 0.02) = 1.076% HD2 PRO 35 - HD22 ASN 75 30.71 +/- 0.69 0.769% * 3.3704% (0.07 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 20 structures by 8.34 A, eliminated. Peak unassigned. Peak 1459 (2.85, 6.74, 112.74 ppm): 2 chemical-shift based assignments, quality = 0.649, support = 4.26, residual support = 26.7: HB2 ASN 75 - HN ASN 74 5.19 +/- 0.18 11.608% * 95.2325% (0.90 5.89 36.89) = 72.400% kept O HB2 ASN 75 - HD22 ASN 75 3.67 +/- 0.27 88.392% * 4.7675% (0.06 4.08 104.83) = 27.600% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1460 (2.11, 6.74, 112.74 ppm): 18 chemical-shift based assignments, quality = 0.487, support = 3.52, residual support = 40.7: O HB2 ASN 74 - HN ASN 74 2.61 +/- 0.39 97.656% * 95.2751% (0.49 3.52 40.72) = 99.998% kept HB3 MET 101 - HD22 ASN 75 7.17 +/- 2.08 1.287% * 0.0488% (0.04 0.02 0.02) = 0.001% HB3 MET 101 - HN ASN 74 11.11 +/- 2.00 0.066% * 0.6753% (0.61 0.02 0.02) = 0.000% HB2 ASN 74 - HD22 ASN 75 7.82 +/- 1.16 0.970% * 0.0392% (0.04 0.02 36.89) = 0.000% QB MET 10 - HN ASN 74 14.20 +/- 0.40 0.005% * 0.9300% (0.84 0.02 0.02) = 0.000% HB ILE 85 - HN ASN 74 15.50 +/- 0.32 0.003% * 0.6303% (0.57 0.02 0.02) = 0.000% HB2 GLU- 16 - HN ASN 74 16.26 +/- 0.55 0.002% * 0.3798% (0.34 0.02 0.02) = 0.000% HG2 MET 54 - HN ASN 74 17.10 +/- 0.64 0.002% * 0.1950% (0.18 0.02 0.02) = 0.000% QG GLN 8 - HN ASN 74 18.03 +/- 0.65 0.001% * 0.1718% (0.15 0.02 0.02) = 0.000% QB MET 10 - HD22 ASN 75 16.72 +/- 0.88 0.002% * 0.0672% (0.06 0.02 0.02) = 0.000% HB2 GLU- 16 - HD22 ASN 75 15.93 +/- 1.56 0.003% * 0.0275% (0.02 0.02 0.02) = 0.000% HB3 PRO 37 - HN ASN 74 25.64 +/- 0.44 0.000% * 0.4577% (0.41 0.02 0.02) = 0.000% HB ILE 85 - HD22 ASN 75 20.89 +/- 1.24 0.001% * 0.0456% (0.04 0.02 0.02) = 0.000% HB2 MET 1 - HN ASN 74 34.19 +/- 2.32 0.000% * 0.9300% (0.84 0.02 0.02) = 0.000% QG GLN 8 - HD22 ASN 75 22.46 +/- 1.06 0.000% * 0.0124% (0.01 0.02 0.02) = 0.000% HG2 MET 54 - HD22 ASN 75 22.47 +/- 0.81 0.000% * 0.0141% (0.01 0.02 0.02) = 0.000% HB3 PRO 37 - HD22 ASN 75 31.92 +/- 0.70 0.000% * 0.0331% (0.03 0.02 0.02) = 0.000% HB2 MET 1 - HD22 ASN 75 39.70 +/- 2.52 0.000% * 0.0672% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1461 (1.86, 6.74, 112.74 ppm): 22 chemical-shift based assignments, quality = 0.941, support = 1.99, residual support = 1.94: QB LYS+ 72 - HN ASN 74 4.96 +/- 0.06 50.403% * 94.7963% (0.95 2.00 1.95) = 99.515% kept QB PHE 70 - HN ASN 74 5.19 +/- 0.30 39.040% * 0.5674% (0.57 0.02 0.02) = 0.461% QB LYS+ 80 - HN ASN 74 8.90 +/- 0.46 1.556% * 0.3418% (0.34 0.02 0.02) = 0.011% QB LYS+ 72 - HD22 ASN 75 7.21 +/- 0.58 5.971% * 0.0685% (0.07 0.02 0.99) = 0.009% HB3 LYS+ 11 - HN ASN 74 14.39 +/- 1.04 0.090% * 0.7277% (0.73 0.02 0.02) = 0.001% QB LYS+ 80 - HD22 ASN 75 8.51 +/- 0.84 2.319% * 0.0247% (0.02 0.02 0.02) = 0.001% QB MET 54 - HN ASN 74 15.33 +/- 0.44 0.058% * 0.8693% (0.87 0.02 0.02) = 0.001% QB PHE 70 - HD22 ASN 75 11.37 +/- 0.58 0.363% * 0.0410% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 17 - HN ASN 74 14.74 +/- 0.87 0.076% * 0.1546% (0.15 0.02 0.02) = 0.000% HG3 PRO 33 - HN ASN 74 20.70 +/- 0.40 0.009% * 0.4878% (0.49 0.02 0.02) = 0.000% HB VAL 7 - HN ASN 74 20.58 +/- 0.64 0.010% * 0.4120% (0.41 0.02 0.02) = 0.000% HB3 PRO 33 - HN ASN 74 23.37 +/- 0.44 0.005% * 0.6884% (0.69 0.02 0.02) = 0.000% HB3 ARG+ 90 - HN ASN 74 21.78 +/- 0.40 0.007% * 0.1983% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 11 - HD22 ASN 75 17.75 +/- 0.93 0.025% * 0.0526% (0.05 0.02 0.02) = 0.000% QB MET 54 - HD22 ASN 75 20.35 +/- 0.89 0.011% * 0.0628% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 17 - HD22 ASN 75 16.22 +/- 1.66 0.050% * 0.0112% (0.01 0.02 0.02) = 0.000% HB3 GLU- 59 - HN ASN 74 28.49 +/- 0.72 0.001% * 0.3418% (0.34 0.02 0.02) = 0.000% HG3 PRO 33 - HD22 ASN 75 26.64 +/- 0.67 0.002% * 0.0353% (0.04 0.02 0.02) = 0.000% HB VAL 7 - HD22 ASN 75 26.30 +/- 0.97 0.002% * 0.0298% (0.03 0.02 0.02) = 0.000% HB3 PRO 33 - HD22 ASN 75 29.34 +/- 0.68 0.001% * 0.0498% (0.05 0.02 0.02) = 0.000% HB3 ARG+ 90 - HD22 ASN 75 28.55 +/- 0.79 0.001% * 0.0143% (0.01 0.02 0.02) = 0.000% HB3 GLU- 59 - HD22 ASN 75 31.72 +/- 1.33 0.001% * 0.0247% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1462 (1.43, 6.74, 112.74 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 4.12, residual support = 40.7: O HB3 ASN 74 - HN ASN 74 3.22 +/- 0.53 95.503% * 98.9099% (0.90 4.12 40.72) = 99.995% kept HG3 LYS+ 72 - HN ASN 74 6.09 +/- 0.13 2.767% * 0.1488% (0.28 0.02 1.95) = 0.004% HB3 ASN 74 - HD22 ASN 75 7.67 +/- 1.02 1.365% * 0.0347% (0.06 0.02 36.89) = 0.001% HB2 LEU 63 - HN ASN 74 12.70 +/- 0.32 0.034% * 0.4469% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 72 - HD22 ASN 75 9.01 +/- 0.66 0.325% * 0.0108% (0.02 0.02 0.99) = 0.000% HG13 ILE 38 - HN ASN 74 25.59 +/- 0.90 0.001% * 0.3886% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HD22 ASN 75 17.73 +/- 0.70 0.005% * 0.0323% (0.06 0.02 0.02) = 0.000% HG13 ILE 38 - HD22 ASN 75 32.21 +/- 1.12 0.000% * 0.0281% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1463 (0.78, 6.74, 112.74 ppm): 12 chemical-shift based assignments, quality = 0.644, support = 2.64, residual support = 46.7: HB2 LEU 76 - HN ASN 74 4.63 +/- 0.34 42.794% * 96.8031% (0.65 2.65 46.94) = 99.554% kept QG2 VAL 71 - HN ASN 74 4.58 +/- 0.17 44.394% * 0.3144% (0.28 0.02 0.02) = 0.335% QG2 ILE 96 - HN ASN 74 6.82 +/- 0.32 4.201% * 0.9808% (0.87 0.02 13.41) = 0.099% QG2 ILE 96 - HD22 ASN 75 7.54 +/- 0.88 3.168% * 0.0709% (0.06 0.02 0.02) = 0.005% HG LEU 22 - HN ASN 74 12.45 +/- 1.17 0.135% * 0.6858% (0.61 0.02 0.02) = 0.002% HB2 LEU 76 - HD22 ASN 75 7.98 +/- 0.37 1.604% * 0.0529% (0.05 0.02 56.15) = 0.002% QG2 VAL 71 - HD22 ASN 75 7.09 +/- 0.59 3.638% * 0.0227% (0.02 0.02 3.66) = 0.002% QG2 VAL 61 - HN ASN 74 18.13 +/- 0.28 0.011% * 0.7767% (0.69 0.02 0.02) = 0.000% HG13 ILE 24 - HN ASN 74 15.86 +/- 0.47 0.025% * 0.1745% (0.15 0.02 0.02) = 0.000% HG LEU 22 - HD22 ASN 75 16.76 +/- 1.07 0.020% * 0.0496% (0.04 0.02 0.02) = 0.000% QG2 VAL 61 - HD22 ASN 75 22.09 +/- 0.71 0.004% * 0.0561% (0.05 0.02 0.02) = 0.000% HG13 ILE 24 - HD22 ASN 75 20.60 +/- 1.03 0.005% * 0.0126% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1464 (0.60, 6.74, 112.74 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 2.24, residual support = 13.4: QD1 ILE 96 - HN ASN 74 5.21 +/- 0.21 72.584% * 97.1958% (0.45 2.25 13.41) = 99.706% kept QD1 LEU 42 - HN ASN 74 6.52 +/- 0.38 19.885% * 1.0139% (0.53 0.02 0.02) = 0.285% QD1 ILE 96 - HD22 ASN 75 8.39 +/- 1.12 6.923% * 0.0624% (0.03 0.02 0.02) = 0.006% QG2 ILE 24 - HN ASN 74 15.59 +/- 0.41 0.103% * 1.5431% (0.80 0.02 0.02) = 0.002% QD1 LEU 42 - HD22 ASN 75 12.13 +/- 0.68 0.479% * 0.0733% (0.04 0.02 0.02) = 0.000% QG2 ILE 24 - HD22 ASN 75 19.62 +/- 0.77 0.027% * 0.1115% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1465 (0.40, 6.74, 112.74 ppm): 4 chemical-shift based assignments, quality = 0.663, support = 4.0, residual support = 31.2: QD1 LEU 76 - HN ASN 74 3.77 +/- 0.41 57.957% * 57.4968% (1.00 6.02 46.94) = 66.400% kept QD2 LEU 76 - HN ASN 74 4.08 +/- 0.43 39.695% * 42.4788% (0.76 5.81 46.94) = 33.599% QD2 LEU 76 - HD22 ASN 75 6.88 +/- 0.63 1.866% * 0.0106% (0.06 0.02 56.15) = 0.000% QD1 LEU 76 - HD22 ASN 75 8.36 +/- 0.53 0.483% * 0.0138% (0.07 0.02 56.15) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1466 (4.47, 7.67, 117.95 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.06, residual support = 36.9: O HA ASN 74 - HN ASN 75 3.16 +/- 0.03 99.343% * 97.3484% (0.95 4.06 36.89) = 99.997% kept HA ASN 69 - HN ASN 75 7.86 +/- 0.27 0.426% * 0.4896% (0.97 0.02 0.02) = 0.002% HA ASN 100 - HN ASN 75 8.71 +/- 0.21 0.229% * 0.4973% (0.98 0.02 0.02) = 0.001% HA VAL 61 - HN ASN 75 22.23 +/- 0.42 0.001% * 0.4550% (0.90 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 75 24.26 +/- 0.53 0.000% * 0.4062% (0.80 0.02 0.02) = 0.000% HA VAL 7 - HN ASN 75 23.83 +/- 0.42 0.001% * 0.2872% (0.57 0.02 0.02) = 0.000% HA TYR 31 - HN ASN 75 26.53 +/- 0.57 0.000% * 0.3077% (0.61 0.02 0.02) = 0.000% HA MET 1 - HN ASN 75 35.79 +/- 2.10 0.000% * 0.2086% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1467 (3.97, 7.67, 117.95 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 0.987, residual support = 0.987: HA LYS+ 72 - HN ASN 75 2.93 +/- 0.13 99.918% * 95.9194% (0.61 0.99 0.99) = 99.998% kept HA SER 15 - HN ASN 75 9.97 +/- 0.68 0.078% * 2.2008% (0.69 0.02 0.02) = 0.002% HB THR 51 - HN ASN 75 16.25 +/- 0.20 0.004% * 0.8908% (0.28 0.02 0.02) = 0.000% HA1 GLY 5 - HN ASN 75 29.76 +/- 0.81 0.000% * 0.9889% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1468 (2.85, 7.67, 117.95 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 6.29, residual support = 104.8: O HB2 ASN 75 - HN ASN 75 3.43 +/- 0.28 100.000% *100.0000% (0.90 6.29 104.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1469 (2.54, 7.67, 117.95 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 5.71, residual support = 104.8: O HB3 ASN 75 - HN ASN 75 3.99 +/- 0.07 99.283% * 97.0467% (0.45 5.71 104.83) = 99.997% kept HB3 PHE 13 - HN ASN 75 9.44 +/- 0.67 0.629% * 0.4294% (0.57 0.02 0.02) = 0.003% HB3 TYR 81 - HN ASN 75 13.57 +/- 0.49 0.066% * 0.7435% (0.98 0.02 0.02) = 0.001% HB3 ASP- 41 - HN ASN 75 16.65 +/- 0.41 0.019% * 0.4294% (0.57 0.02 0.02) = 0.000% HE2 LYS+ 56 - HN ASN 75 23.83 +/- 0.87 0.002% * 0.6074% (0.80 0.02 0.02) = 0.000% HG3 MET 1 - HN ASN 75 37.08 +/- 2.50 0.000% * 0.7435% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1470 (2.07, 7.67, 117.95 ppm): 7 chemical-shift based assignments, quality = 0.497, support = 0.0108, residual support = 0.0108: HB2 LYS+ 11 - HN ASN 75 13.90 +/- 0.84 44.021% * 19.6993% (0.92 0.02 0.02) = 53.796% kept HB2 GLU- 16 - HN ASN 75 15.47 +/- 0.64 22.967% * 13.8050% (0.65 0.02 0.02) = 19.668% HG3 GLN 83 - HN ASN 75 15.69 +/- 1.15 22.407% * 10.3873% (0.49 0.02 0.02) = 14.438% HG2 MET 54 - HN ASN 75 18.50 +/- 0.58 7.760% * 18.5109% (0.87 0.02 0.02) = 8.911% QB ARG+ 88 - HN ASN 75 23.70 +/- 1.48 1.973% * 21.2926% (1.00 0.02 0.02) = 2.606% HB3 PRO 37 - HN ASN 75 27.42 +/- 0.43 0.721% * 12.0817% (0.57 0.02 0.02) = 0.540% HB2 MET 1 - HN ASN 75 36.01 +/- 2.33 0.152% * 4.2232% (0.20 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 20 structures by 8.40 A, eliminated. Peak unassigned. Peak 1471 (1.43, 7.67, 117.95 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 36.9: HB3 ASN 74 - HN ASN 75 4.29 +/- 0.13 82.583% * 99.3622% (0.90 6.39 36.89) = 99.979% kept HG3 LYS+ 72 - HN ASN 75 5.58 +/- 0.11 17.340% * 0.0964% (0.28 0.02 0.99) = 0.020% HB2 LEU 63 - HN ASN 75 13.80 +/- 0.33 0.076% * 0.2896% (0.84 0.02 0.02) = 0.000% HG13 ILE 38 - HN ASN 75 27.63 +/- 0.90 0.001% * 0.2518% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1472 (0.96, 7.67, 117.95 ppm): 9 chemical-shift based assignments, quality = 0.222, support = 5.07, residual support = 56.0: HG LEU 76 - HN ASN 75 4.81 +/- 1.25 81.692% * 91.7772% (0.22 5.08 56.15) = 99.694% kept QD2 LEU 82 - HN ASN 75 6.86 +/- 0.15 15.570% * 1.2985% (0.80 0.02 0.02) = 0.269% QG2 VAL 52 - HN ASN 75 10.49 +/- 0.30 1.245% * 0.9181% (0.57 0.02 0.02) = 0.015% QG2 ILE 14 - HN ASN 75 12.03 +/- 0.59 0.693% * 1.4969% (0.92 0.02 0.02) = 0.014% HB3 ARG+ 48 - HN ASN 75 12.26 +/- 0.77 0.536% * 0.7893% (0.49 0.02 0.02) = 0.006% QG2 ILE 85 - HN ASN 75 16.46 +/- 0.30 0.087% * 1.1775% (0.73 0.02 0.02) = 0.001% QG2 THR 64 - HN ASN 75 15.85 +/- 0.28 0.106% * 0.7270% (0.45 0.02 0.02) = 0.001% QG1 VAL 40 - HN ASN 75 17.43 +/- 0.39 0.064% * 0.3610% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN ASN 75 24.51 +/- 1.15 0.008% * 1.4543% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.36 A, kept. Peak 1473 (0.75, 7.67, 117.95 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.66, residual support = 3.66: QG2 VAL 71 - HN ASN 75 4.25 +/- 0.21 99.857% * 99.5531% (1.00 3.66 3.66) = 100.000% kept QD1 LEU 43 - HN ASN 75 13.35 +/- 0.68 0.115% * 0.3517% (0.65 0.02 0.02) = 0.000% QG1 VAL 61 - HN ASN 75 16.68 +/- 0.35 0.028% * 0.0952% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1474 (0.39, 7.67, 117.95 ppm): 2 chemical-shift based assignments, quality = 0.45, support = 3.85, residual support = 33.0: QD1 LEU 76 - HN ASN 75 4.94 +/- 0.41 38.673% * 69.3715% (0.76 6.55 56.15) = 58.818% kept QD2 LEU 76 - HN ASN 75 4.55 +/- 0.42 61.327% * 30.6285% (0.31 7.16 56.15) = 41.182% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1475 (2.85, 7.44, 112.96 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 4.08, residual support = 104.8: O HB2 ASN 75 - HD21 ASN 75 2.58 +/- 0.56 100.000% *100.0000% (0.88 4.08 104.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1476 (2.52, 7.44, 112.96 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 3.69, residual support = 104.8: O HB3 ASN 75 - HD21 ASN 75 2.93 +/- 0.49 99.980% * 98.4719% (0.93 3.69 104.83) = 100.000% kept HB3 TYR 81 - HD21 ASN 75 13.46 +/- 1.20 0.017% * 0.1118% (0.19 0.02 0.02) = 0.000% QB PHE 62 - HD21 ASN 75 18.86 +/- 1.02 0.002% * 0.4718% (0.82 0.02 0.02) = 0.000% HB3 ASP- 41 - HD21 ASN 75 20.61 +/- 0.84 0.001% * 0.4900% (0.85 0.02 0.02) = 0.000% HB2 ARG+ 90 - HD21 ASN 75 26.24 +/- 0.76 0.000% * 0.3426% (0.59 0.02 0.02) = 0.000% HG3 MET 1 - HD21 ASN 75 39.83 +/- 2.65 0.000% * 0.1118% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1477 (2.85, 6.71, 112.96 ppm): 2 chemical-shift based assignments, quality = 0.885, support = 4.02, residual support = 103.4: O HB2 ASN 75 - HD22 ASN 75 3.67 +/- 0.27 88.392% * 90.5501% (0.90 4.08 104.83) = 98.648% kept HB2 ASN 75 - HN ASN 74 5.19 +/- 0.18 11.608% * 9.4499% (0.06 5.89 36.89) = 1.352% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1478 (2.52, 6.71, 112.96 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 104.8: O HB3 ASN 75 - HD22 ASN 75 3.83 +/- 0.24 91.505% * 98.3254% (0.95 3.69 104.83) = 99.996% kept HB3 ASN 75 - HN ASN 74 5.80 +/- 0.24 8.333% * 0.0386% (0.07 0.02 36.89) = 0.004% HB3 TYR 81 - HD22 ASN 75 14.39 +/- 0.90 0.037% * 0.1116% (0.20 0.02 0.02) = 0.000% QB PHE 62 - HD22 ASN 75 19.37 +/- 0.93 0.006% * 0.4711% (0.84 0.02 0.02) = 0.000% HB3 ASP- 41 - HD22 ASN 75 21.50 +/- 1.07 0.003% * 0.4893% (0.87 0.02 0.02) = 0.000% HB3 ASP- 41 - HN ASN 74 14.38 +/- 0.44 0.035% * 0.0354% (0.06 0.02 0.02) = 0.000% QB PHE 62 - HN ASN 74 16.01 +/- 0.35 0.018% * 0.0341% (0.06 0.02 0.02) = 0.000% HB3 TYR 81 - HN ASN 74 13.28 +/- 0.40 0.057% * 0.0081% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 90 - HD22 ASN 75 27.18 +/- 0.81 0.001% * 0.3421% (0.61 0.02 0.02) = 0.000% HB2 ARG+ 90 - HN ASN 74 20.39 +/- 0.31 0.004% * 0.0247% (0.04 0.02 0.02) = 0.000% HG3 MET 1 - HD22 ASN 75 40.83 +/- 2.66 0.000% * 0.1116% (0.20 0.02 0.02) = 0.000% HG3 MET 1 - HN ASN 74 35.23 +/- 2.49 0.000% * 0.0081% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1479 (3.52, 7.47, 115.83 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 7.42, residual support = 183.8: O HA LEU 76 - HN LEU 76 2.22 +/- 0.01 99.968% * 98.9149% (0.92 7.42 183.77) = 100.000% kept QB SER 15 - HN LEU 76 9.13 +/- 0.82 0.030% * 0.2788% (0.97 0.02 0.02) = 0.000% QB SER 49 - HN LEU 76 14.62 +/- 0.32 0.001% * 0.2863% (0.99 0.02 0.02) = 0.000% HA GLU- 23 - HN LEU 76 16.30 +/- 0.50 0.001% * 0.2413% (0.84 0.02 0.02) = 0.000% HD3 PRO 37 - HN LEU 76 29.15 +/- 0.45 0.000% * 0.2788% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1480 (2.87, 7.47, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.36, residual support = 56.2: HB2 ASN 75 - HN LEU 76 2.70 +/- 0.51 99.992% * 99.9432% (0.95 7.36 56.15) = 100.000% kept HB2 TYR 93 - HN LEU 76 14.14 +/- 0.82 0.008% * 0.0568% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1481 (2.57, 7.47, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.34, support = 1.99, residual support = 5.25: HB3 ASN 100 - HN LEU 76 4.33 +/- 0.24 87.765% * 91.1962% (0.34 2.00 5.27) = 99.659% kept HB3 PHE 13 - HN LEU 76 6.35 +/- 0.83 11.496% * 2.3191% (0.87 0.02 0.02) = 0.332% HB3 TYR 81 - HN LEU 76 10.02 +/- 0.50 0.634% * 1.0034% (0.38 0.02 0.02) = 0.008% HG3 MET 10 - HN LEU 76 13.61 +/- 0.60 0.099% * 0.9120% (0.34 0.02 0.02) = 0.001% HE2 LYS+ 56 - HN LEU 76 23.29 +/- 0.88 0.004% * 1.7295% (0.65 0.02 0.02) = 0.000% HD3 PRO 35 - HN LEU 76 26.87 +/- 0.48 0.002% * 1.8365% (0.69 0.02 0.02) = 0.000% HG3 MET 1 - HN LEU 76 35.70 +/- 2.55 0.000% * 1.0034% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1482 (1.77, 7.47, 115.83 ppm): 10 chemical-shift based assignments, quality = 0.905, support = 0.0181, residual support = 14.5: HG LEU 82 - HN LEU 76 7.13 +/- 0.24 82.630% * 16.4240% (1.00 0.02 15.96) = 90.538% kept HB ILE 95 - HN LEU 76 11.18 +/- 0.38 5.788% * 7.9944% (0.49 0.02 0.02) = 3.087% HB3 LYS+ 20 - HN LEU 76 13.18 +/- 0.74 2.194% * 15.1612% (0.92 0.02 0.02) = 2.219% HB3 LYS+ 17 - HN LEU 76 13.03 +/- 1.13 2.502% * 11.2817% (0.69 0.02 0.02) = 1.883% HG LEU 42 - HN LEU 76 11.08 +/- 0.47 6.156% * 4.5665% (0.28 0.02 4.34) = 1.875% HG3 ARG+ 53 - HN LEU 76 20.34 +/- 0.61 0.158% * 15.5364% (0.95 0.02 0.02) = 0.164% HD2 LYS+ 55 - HN LEU 76 22.41 +/- 0.76 0.089% * 16.2786% (0.99 0.02 0.02) = 0.097% HG2 ARG+ 53 - HN LEU 76 19.49 +/- 0.54 0.203% * 4.0954% (0.25 0.02 0.02) = 0.055% HB VAL 61 - HN LEU 76 20.57 +/- 0.63 0.148% * 4.5665% (0.28 0.02 0.02) = 0.045% HB2 LYS+ 55 - HN LEU 76 20.87 +/- 0.49 0.133% * 4.0954% (0.25 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 20 structures by 1.63 A, eliminated. Peak unassigned. Peak 1483 (1.46, 7.47, 115.83 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 5.0, residual support = 46.9: HB3 ASN 74 - HN LEU 76 3.82 +/- 0.59 97.367% * 89.6244% (0.15 5.00 46.94) = 99.952% kept HG3 LYS+ 72 - HN LEU 76 7.70 +/- 0.11 2.128% * 1.6860% (0.73 0.02 1.50) = 0.041% HG3 LYS+ 17 - HN LEU 76 11.46 +/- 1.29 0.210% * 0.9546% (0.41 0.02 0.02) = 0.002% HG12 ILE 95 - HN LEU 76 12.69 +/- 0.42 0.114% * 1.0410% (0.45 0.02 0.02) = 0.001% HB3 PHE 84 - HN LEU 76 14.57 +/- 0.52 0.049% * 2.3167% (1.00 0.02 0.02) = 0.001% HB3 GLU- 23 - HN LEU 76 15.24 +/- 0.57 0.034% * 2.1434% (0.92 0.02 0.02) = 0.001% HG2 ARG+ 48 - HN LEU 76 16.61 +/- 0.85 0.025% * 1.7745% (0.76 0.02 0.02) = 0.001% HB2 LEU 63 - HN LEU 76 13.46 +/- 0.35 0.074% * 0.4595% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1484 (0.97, 7.47, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 7.99, residual support = 183.7: HG LEU 76 - HN LEU 76 3.45 +/- 0.61 81.838% * 98.3104% (0.65 7.99 183.77) = 99.971% kept QD2 LEU 82 - HN LEU 76 4.70 +/- 0.24 17.834% * 0.1297% (0.34 0.02 15.96) = 0.029% QG2 ILE 14 - HN LEU 76 10.29 +/- 0.56 0.195% * 0.1851% (0.49 0.02 0.02) = 0.000% QG2 VAL 52 - HN LEU 76 11.06 +/- 0.28 0.099% * 0.0666% (0.18 0.02 0.02) = 0.000% QG2 ILE 85 - HN LEU 76 15.19 +/- 0.33 0.015% * 0.3803% (1.00 0.02 0.02) = 0.000% QG2 THR 64 - HN LEU 76 16.07 +/- 0.33 0.010% * 0.3410% (0.90 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 76 17.38 +/- 0.47 0.007% * 0.2460% (0.65 0.02 0.02) = 0.000% QD1 ILE 38 - HN LEU 76 22.01 +/- 0.77 0.002% * 0.1705% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN LEU 76 23.83 +/- 1.16 0.001% * 0.1705% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1485 (0.79, 7.47, 115.83 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 7.34, residual support = 183.6: O HB2 LEU 76 - HN LEU 76 3.38 +/- 0.19 77.754% * 99.0564% (0.99 7.35 183.77) = 99.924% kept QG2 ILE 96 - HN LEU 76 4.22 +/- 0.34 22.180% * 0.2625% (0.97 0.02 15.90) = 0.076% HG LEU 22 - HN LEU 76 11.87 +/- 1.11 0.054% * 0.2666% (0.98 0.02 0.02) = 0.000% HG13 ILE 24 - HN LEU 76 15.52 +/- 0.61 0.009% * 0.1431% (0.53 0.02 0.02) = 0.000% QG2 VAL 61 - HN LEU 76 18.22 +/- 0.38 0.003% * 0.2714% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1486 (0.41, 7.47, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.69, residual support = 183.8: QD2 LEU 76 - HN LEU 76 2.11 +/- 0.33 97.634% * 99.8213% (1.00 7.69 183.77) = 99.996% kept QD1 LEU 76 - HN LEU 76 4.17 +/- 0.30 2.366% * 0.1787% (0.69 0.02 183.77) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1487 (-0.27, 7.47, 115.83 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 7.48, residual support = 183.8: O HB3 LEU 76 - HN LEU 76 3.96 +/- 0.04 100.000% *100.0000% (0.87 7.48 183.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1488 (3.01, 6.42, 117.16 ppm): 7 chemical-shift based assignments, quality = 0.222, support = 0.0178, residual support = 0.0178: QE LYS+ 72 - HN GLU- 77 5.63 +/- 0.13 95.716% * 5.5258% (0.25 0.02 0.02) = 88.975% kept HB2 TYR 97 - HN GLU- 77 10.75 +/- 0.36 2.022% * 19.2228% (0.87 0.02 0.02) = 6.537% QE LYS+ 20 - HN GLU- 77 13.35 +/- 1.17 0.645% * 16.9358% (0.76 0.02 0.02) = 1.839% HB3 ASN 69 - HN GLU- 77 13.76 +/- 0.28 0.458% * 22.1607% (1.00 0.02 0.02) = 1.706% QE LYS+ 11 - HN GLU- 77 12.19 +/- 1.09 1.104% * 4.3856% (0.20 0.02 0.02) = 0.815% HE2 LYS+ 60 - HN GLU- 77 20.93 +/- 2.16 0.044% * 12.5464% (0.57 0.02 0.02) = 0.094% HA ARG+ 88 - HN GLU- 77 25.79 +/- 0.51 0.011% * 19.2228% (0.87 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 13 structures by 0.14 A, eliminated. Peak unassigned. Peak 1489 (4.81, 6.42, 117.16 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 0.0196, residual support = 0.0196: HA TYR 81 - HN GLU- 77 7.82 +/- 0.27 99.039% * 34.9276% (0.53 0.02 0.02) = 98.224% kept HA TRP 50 - HN GLU- 77 16.97 +/- 0.33 0.961% * 65.0724% (0.98 0.02 0.02) = 1.776% Distance limit 5.50 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 1490 (2.19, 6.42, 117.16 ppm): 7 chemical-shift based assignments, quality = 0.63, support = 3.72, residual support = 41.1: O HB2 GLU- 77 - HN GLU- 77 2.94 +/- 0.21 59.577% * 53.0319% (1.00 5.90 65.18) = 63.047% kept QG GLU- 77 - HN GLU- 77 3.31 +/- 0.81 40.037% * 46.2517% (0.92 5.57 65.18) = 36.952% HB2 MET 101 - HN GLU- 77 8.37 +/- 1.91 0.338% * 0.1782% (0.99 0.02 0.02) = 0.001% QB GLU- 68 - HN GLU- 77 10.27 +/- 0.33 0.040% * 0.1660% (0.92 0.02 0.02) = 0.000% HB2 LEU 42 - HN GLU- 77 14.50 +/- 0.45 0.005% * 0.1613% (0.90 0.02 0.02) = 0.000% HB2 PHE 84 - HN GLU- 77 16.00 +/- 0.47 0.003% * 0.0315% (0.18 0.02 0.02) = 0.000% QG GLU- 6 - HN GLU- 77 21.97 +/- 0.73 0.000% * 0.1794% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1491 (1.94, 6.42, 117.16 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 5.69, residual support = 65.2: O HB3 GLU- 77 - HN GLU- 77 2.79 +/- 0.59 99.950% * 98.7114% (0.99 5.69 65.18) = 100.000% kept HB3 GLN 83 - HN GLU- 77 12.88 +/- 0.52 0.020% * 0.2124% (0.61 0.02 0.02) = 0.000% HB3 GLU- 16 - HN GLU- 77 12.84 +/- 0.57 0.024% * 0.0974% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 77 20.87 +/- 0.56 0.001% * 0.3037% (0.87 0.02 0.02) = 0.000% HB VAL 65 - HN GLU- 77 18.07 +/- 0.54 0.002% * 0.0873% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN GLU- 77 22.33 +/- 0.78 0.001% * 0.0974% (0.28 0.02 0.02) = 0.000% HB3 TYR 31 - HN GLU- 77 24.69 +/- 0.93 0.000% * 0.1842% (0.53 0.02 0.02) = 0.000% QB GLU- 6 - HN GLU- 77 22.62 +/- 0.35 0.001% * 0.1081% (0.31 0.02 0.02) = 0.000% QG PRO 37 - HN GLU- 77 27.45 +/- 0.40 0.000% * 0.1982% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1492 (1.51, 6.42, 117.16 ppm): 4 chemical-shift based assignments, quality = 0.106, support = 0.0121, residual support = 0.0121: HG3 LYS+ 17 - HN GLU- 77 10.62 +/- 1.17 78.794% * 8.9303% (0.18 0.02 0.02) = 60.290% kept HG2 GLU- 23 - HN GLU- 77 16.90 +/- 0.59 5.313% * 44.2321% (0.87 0.02 0.02) = 20.137% HG3 PRO 25 - HN GLU- 77 18.37 +/- 0.64 3.324% * 38.9697% (0.76 0.02 0.02) = 11.100% HG12 ILE 95 - HN GLU- 77 14.69 +/- 0.32 12.568% * 7.8678% (0.15 0.02 0.02) = 8.473% Distance limit 5.50 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 1493 (0.79, 6.42, 117.16 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 6.39, residual support = 56.5: HB2 LEU 76 - HN GLU- 77 4.47 +/- 0.08 70.914% * 98.9169% (0.99 6.39 56.58) = 99.875% kept QG2 ILE 96 - HN GLU- 77 5.24 +/- 0.33 28.816% * 0.3013% (0.97 0.02 0.02) = 0.124% HG LEU 22 - HN GLU- 77 12.04 +/- 1.01 0.218% * 0.3060% (0.98 0.02 0.02) = 0.001% HG13 ILE 24 - HN GLU- 77 15.84 +/- 0.63 0.037% * 0.1643% (0.53 0.02 0.02) = 0.000% QG2 VAL 61 - HN GLU- 77 18.29 +/- 0.37 0.015% * 0.3115% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1494 (0.40, 6.42, 117.16 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 6.12, residual support = 56.6: QD2 LEU 76 - HN GLU- 77 3.97 +/- 0.11 89.280% * 99.5750% (0.76 6.12 56.58) = 99.949% kept QD1 LEU 76 - HN GLU- 77 5.65 +/- 0.10 10.720% * 0.4250% (1.00 0.02 56.58) = 0.051% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1495 (-0.27, 6.42, 117.16 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 6.58, residual support = 56.6: HB3 LEU 76 - HN GLU- 77 4.47 +/- 0.04 100.000% *100.0000% (0.87 6.58 56.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1496 (3.52, 6.42, 117.16 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.52, residual support = 56.6: O HA LEU 76 - HN GLU- 77 2.68 +/- 0.09 99.469% * 98.7674% (0.92 6.52 56.58) = 99.998% kept QB SER 15 - HN GLU- 77 7.00 +/- 0.77 0.527% * 0.3167% (0.97 0.02 0.02) = 0.002% HA GLU- 23 - HN GLU- 77 15.88 +/- 0.51 0.002% * 0.2741% (0.84 0.02 0.02) = 0.000% QB SER 49 - HN GLU- 77 16.95 +/- 0.33 0.002% * 0.3252% (0.99 0.02 0.02) = 0.000% HD3 PRO 37 - HN GLU- 77 30.08 +/- 0.41 0.000% * 0.3167% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1497 (7.27, 8.70, 121.57 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 2.07, residual support = 11.8: HN ILE 14 - HN ASP- 78 5.33 +/- 0.28 99.974% * 98.3210% (0.90 2.07 11.77) = 100.000% kept HN SER 49 - HN ASP- 78 22.63 +/- 0.34 0.018% * 0.9508% (0.90 0.02 0.02) = 0.000% QD PHE 36 - HN ASP- 78 25.72 +/- 0.38 0.008% * 0.7282% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.06 A, kept. Peak 1498 (7.06, 8.70, 121.57 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HN LYS+ 17 - HN ASP- 78 6.64 +/- 0.39 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 1.14 A, eliminated. Peak unassigned. Peak 1499 (3.70, 8.87, 111.67 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.44, residual support = 13.4: O HA2 GLY 79 - HN GLY 79 2.94 +/- 0.01 100.000% *100.0000% (1.00 2.44 13.40) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1500 (8.87, 7.54, 116.89 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.04, residual support = 14.9: T HN GLY 79 - HN LYS+ 80 2.40 +/- 0.37 100.000% * 99.5651% (0.95 4.04 14.87) = 100.000% kept HN PHE 62 - HN LYS+ 80 19.91 +/- 0.58 0.000% * 0.4349% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1501 (6.94, 9.19, 121.52 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 3.02, residual support = 9.54: QD TYR 97 - HN TYR 81 5.09 +/- 0.23 99.796% * 98.8443% (0.34 3.02 9.54) = 99.999% kept HH2 TRP 50 - HN TYR 81 16.81 +/- 0.62 0.082% * 0.8598% (0.45 0.02 0.02) = 0.001% HN PHE 70 - HN TYR 81 15.68 +/- 0.44 0.123% * 0.2959% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1502 (6.93, 8.72, 120.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1503 (5.14, 9.26, 124.15 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.37, residual support = 28.5: O HA LEU 82 - HN GLN 83 2.39 +/- 0.04 99.877% * 99.5441% (0.95 4.37 28.51) = 99.999% kept HA LYS+ 11 - HN GLN 83 7.35 +/- 0.29 0.123% * 0.4559% (0.95 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1504 (6.16, 8.82, 126.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.84, residual support = 27.5: QE PHE 9 - HN PHE 84 4.12 +/- 0.37 100.000% *100.0000% (1.00 2.84 27.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1505 (4.92, 9.62, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 2.96: O HA PHE 84 - HN ILE 85 2.20 +/- 0.01 99.997% * 98.8474% (0.38 2.96 2.96) = 100.000% kept HA ASP- 89 - HN ILE 85 12.23 +/- 0.33 0.003% * 1.1526% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1506 (10.10, 8.70, 121.57 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 4.75, residual support = 13.6: HN SER 15 - HN ASP- 78 3.01 +/- 0.51 100.000% *100.0000% (0.99 4.75 13.56) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1507 (9.38, 9.19, 121.52 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.79, residual support = 9.54: HN TYR 97 - HN TYR 81 3.56 +/- 0.27 99.979% * 96.2640% (0.15 3.79 9.54) = 100.000% kept HN GLY 66 - HN TYR 81 18.90 +/- 0.29 0.005% * 1.9984% (0.61 0.02 0.02) = 0.000% HN GLU- 68 - HN TYR 81 16.43 +/- 0.31 0.011% * 0.8216% (0.25 0.02 0.02) = 0.000% HN VAL 61 - HN TYR 81 19.18 +/- 0.68 0.005% * 0.9161% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1509 (7.55, 8.87, 111.67 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.04, residual support = 14.9: HN LYS+ 80 - HN GLY 79 2.40 +/- 0.37 99.999% * 98.8872% (0.73 4.04 14.87) = 100.000% kept QD PHE 32 - HN GLY 79 19.74 +/- 0.53 0.000% * 0.4627% (0.69 0.02 0.02) = 0.000% HN ASN 29 - HN GLY 79 22.34 +/- 0.71 0.000% * 0.6501% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1510 (6.46, 8.70, 121.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 0.02, residual support = 0.02: HD22 ASN 29 - HN ASP- 78 23.57 +/- 1.11 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 18.07 A, eliminated. Peak unassigned. Peak 1511 (4.86, 8.70, 121.57 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.41, residual support = 15.0: O HA ASP- 78 - HN ASP- 78 2.65 +/- 0.01 99.997% * 99.7437% (1.00 2.41 15.02) = 100.000% kept HA TYR 97 - HN ASP- 78 14.68 +/- 0.30 0.003% * 0.2563% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1512 (4.65, 8.70, 121.57 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.31, residual support = 32.3: O HA GLU- 77 - HN ASP- 78 2.43 +/- 0.07 99.991% * 99.1868% (0.97 4.31 32.35) = 100.000% kept HA ILE 96 - HN ASP- 78 11.55 +/- 0.22 0.009% * 0.3461% (0.73 0.02 0.02) = 0.000% HA ASP- 3 - HN ASP- 78 33.11 +/- 1.71 0.000% * 0.4671% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (4.00, 8.70, 121.57 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 1.97, residual support = 13.6: HA SER 15 - HN ASP- 78 3.93 +/- 0.39 99.203% * 95.1679% (0.76 1.97 13.56) = 99.992% kept HA LYS+ 72 - HN ASP- 78 9.27 +/- 0.31 0.704% * 1.0537% (0.84 0.02 0.02) = 0.008% HA2 GLY 98 - HN ASP- 78 13.72 +/- 0.53 0.066% * 0.1946% (0.15 0.02 0.02) = 0.000% HB2 SER 46 - HN ASP- 78 19.75 +/- 0.90 0.008% * 1.0102% (0.80 0.02 0.02) = 0.000% HA2 GLY 66 - HN ASP- 78 17.04 +/- 0.48 0.017% * 0.3508% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 78 26.35 +/- 0.72 0.001% * 0.9641% (0.76 0.02 0.02) = 0.000% HA1 GLY 5 - HN ASP- 78 31.05 +/- 0.80 0.000% * 1.2587% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1514 (4.31, 8.70, 121.57 ppm): 7 chemical-shift based assignments, quality = 0.114, support = 0.0147, residual support = 0.0147: HA PRO 12 - HN ASP- 78 8.58 +/- 0.44 93.166% * 4.3882% (0.15 0.02 0.02) = 73.611% kept HA ASP- 73 - HN ASP- 78 13.50 +/- 0.22 6.498% * 21.7348% (0.76 0.02 0.02) = 25.431% HA PHE 28 - HN ASP- 78 24.08 +/- 0.50 0.195% * 18.3981% (0.65 0.02 0.02) = 0.648% HA ALA 2 - HN ASP- 78 34.10 +/- 2.30 0.026% * 27.8770% (0.98 0.02 0.02) = 0.131% HB THR 4 - HN ASP- 78 32.85 +/- 3.03 0.036% * 13.8433% (0.49 0.02 0.02) = 0.090% HA THR 4 - HN ASP- 78 32.93 +/- 1.39 0.030% * 8.7780% (0.31 0.02 0.02) = 0.048% HA ILE 38 - HN ASP- 78 30.51 +/- 0.35 0.047% * 4.9807% (0.18 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 20 structures by 3.08 A, eliminated. Peak unassigned. Peak 1515 (3.50, 8.70, 121.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.97, residual support = 13.6: QB SER 15 - HN ASP- 78 3.47 +/- 0.52 96.367% * 96.4883% (0.87 1.97 13.56) = 99.959% kept HA LEU 76 - HN ASP- 78 6.28 +/- 0.09 3.607% * 1.0402% (0.92 0.02 0.02) = 0.040% HA GLU- 23 - HN ASP- 78 14.60 +/- 0.52 0.022% * 1.1046% (0.98 0.02 0.02) = 0.000% QB SER 49 - HN ASP- 78 19.84 +/- 0.26 0.004% * 0.7290% (0.65 0.02 0.02) = 0.000% HD3 PRO 37 - HN ASP- 78 30.37 +/- 0.42 0.000% * 0.6380% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (3.41, 8.70, 121.57 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ILE 24 - HN ASP- 78 16.01 +/- 0.54 21.668% * 30.4089% (0.87 0.02 0.02) = 48.008% HB2 TRP 67 - HN ASP- 78 13.49 +/- 0.52 59.888% * 6.9376% (0.20 0.02 0.02) = 30.272% HB2 TRP 50 - HN ASP- 78 17.42 +/- 0.34 12.964% * 15.7169% (0.45 0.02 0.02) = 14.845% QD ARG+ 53 - HN ASP- 78 21.02 +/- 0.57 4.228% * 11.9580% (0.34 0.02 0.02) = 3.684% HD2 ARG+ 90 - HN ASP- 78 25.97 +/- 1.28 1.252% * 34.9786% (1.00 0.02 0.02) = 3.190% Peak unassigned. Peak 1517 (2.73, 8.70, 121.57 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.28, residual support = 15.0: O QB ASP- 78 - HN ASP- 78 2.12 +/- 0.05 99.989% * 98.9130% (0.73 4.28 15.02) = 100.000% kept HB2 ASN 100 - HN ASP- 78 9.99 +/- 0.47 0.010% * 0.4121% (0.65 0.02 0.02) = 0.000% HB3 TYR 97 - HN ASP- 78 14.22 +/- 0.44 0.001% * 0.1966% (0.31 0.02 0.02) = 0.000% HB3 TYR 93 - HN ASP- 78 18.93 +/- 0.58 0.000% * 0.2391% (0.38 0.02 0.02) = 0.000% HB3 PHE 28 - HN ASP- 78 22.09 +/- 0.50 0.000% * 0.2391% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1518 (2.19, 8.70, 121.57 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 2.3, residual support = 18.3: QG GLU- 77 - HN ASP- 78 2.95 +/- 0.98 61.967% * 44.0000% (0.92 4.07 32.35) = 56.622% kept HB2 GLU- 77 - HN ASP- 78 3.29 +/- 0.29 37.932% * 55.0660% (1.00 4.70 32.35) = 43.377% HB2 MET 101 - HN ASP- 78 11.59 +/- 2.16 0.058% * 0.2324% (0.99 0.02 0.02) = 0.000% QB GLU- 68 - HN ASP- 78 10.50 +/- 0.51 0.039% * 0.2164% (0.92 0.02 0.02) = 0.000% HB2 LEU 42 - HN ASP- 78 16.61 +/- 0.39 0.003% * 0.2103% (0.90 0.02 0.02) = 0.000% QG GLU- 6 - HN ASP- 78 23.59 +/- 0.67 0.000% * 0.2339% (1.00 0.02 0.02) = 0.000% HB2 PHE 84 - HN ASP- 78 17.77 +/- 0.61 0.002% * 0.0411% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1519 (1.94, 8.70, 121.57 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 4.2, residual support = 32.3: HB3 GLU- 77 - HN ASP- 78 3.72 +/- 0.64 99.282% * 98.2627% (0.99 4.20 32.35) = 99.999% kept HB3 GLU- 16 - HN ASP- 78 9.07 +/- 0.57 0.666% * 0.1312% (0.28 0.02 0.02) = 0.001% HB3 GLN 83 - HN ASP- 78 15.29 +/- 0.37 0.028% * 0.2863% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ASP- 78 21.45 +/- 0.63 0.004% * 0.4095% (0.87 0.02 0.02) = 0.000% HB VAL 65 - HN ASP- 78 18.31 +/- 0.99 0.011% * 0.1177% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 60 - HN ASP- 78 20.12 +/- 0.83 0.005% * 0.1312% (0.28 0.02 0.02) = 0.000% HB3 TYR 31 - HN ASP- 78 25.71 +/- 1.04 0.001% * 0.2484% (0.53 0.02 0.02) = 0.000% QB GLU- 6 - HN ASP- 78 24.46 +/- 0.30 0.002% * 0.1457% (0.31 0.02 0.02) = 0.000% QG PRO 37 - HN ASP- 78 27.78 +/- 0.41 0.001% * 0.2673% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1520 (0.94, 8.70, 121.57 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 3.64, residual support = 11.8: QG2 ILE 14 - HN ASP- 78 5.43 +/- 0.72 82.821% * 97.6213% (0.92 3.65 11.77) = 99.878% kept QD2 LEU 82 - HN ASP- 78 7.34 +/- 0.39 16.759% * 0.5746% (0.99 0.02 0.02) = 0.119% QG2 VAL 52 - HN ASP- 78 13.99 +/- 0.36 0.325% * 0.5594% (0.97 0.02 0.02) = 0.002% HB3 ARG+ 48 - HN ASP- 78 21.24 +/- 0.82 0.028% * 0.5351% (0.92 0.02 0.02) = 0.000% QG2 ILE 85 - HN ASP- 78 18.88 +/- 0.24 0.053% * 0.1612% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN ASP- 78 23.39 +/- 0.95 0.015% * 0.5484% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 14 structures by 0.15 A, kept and volume modified. Peak 1521 (2.73, 8.87, 111.67 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 2.32, residual support = 4.64: QB ASP- 78 - HN GLY 79 3.84 +/- 0.04 99.186% * 98.0130% (0.73 2.32 4.64) = 99.995% kept HB2 ASN 100 - HN GLY 79 9.28 +/- 0.64 0.569% * 0.7534% (0.65 0.02 0.02) = 0.004% HB3 TYR 97 - HN GLY 79 10.64 +/- 0.51 0.231% * 0.3594% (0.31 0.02 0.02) = 0.001% HB3 TYR 93 - HN GLY 79 17.80 +/- 0.60 0.010% * 0.4371% (0.38 0.02 0.02) = 0.000% HB3 PHE 28 - HN GLY 79 20.73 +/- 0.67 0.004% * 0.4371% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.59, 8.87, 111.67 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.33, residual support = 13.4: O HA1 GLY 79 - HN GLY 79 2.59 +/- 0.04 100.000% *100.0000% (1.00 2.33 13.40) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1523 (4.90, 8.87, 111.67 ppm): 2 chemical-shift based assignments, quality = 0.683, support = 0.0199, residual support = 0.0199: HA TYR 97 - HN GLY 79 11.72 +/- 0.37 99.503% * 46.1742% (0.69 0.02 0.02) = 99.422% kept HA ASP- 89 - HN GLY 79 28.44 +/- 0.39 0.497% * 53.8258% (0.80 0.02 0.02) = 0.578% Distance limit 5.50 A violated in 20 structures by 6.22 A, eliminated. Peak unassigned. Peak 1524 (1.82, 8.87, 111.67 ppm): 10 chemical-shift based assignments, quality = 0.546, support = 0.0116, residual support = 0.0116: QE MET 10 - HN GLY 79 11.74 +/- 0.98 33.679% * 17.0333% (0.95 0.02 0.02) = 57.760% kept HB3 LYS+ 11 - HN GLY 79 10.94 +/- 0.54 49.798% * 5.0064% (0.28 0.02 0.02) = 25.102% HD3 PRO 25 - HN GLY 79 16.79 +/- 0.89 4.126% * 17.8470% (0.99 0.02 0.02) = 7.414% HB ILE 24 - HN GLY 79 17.64 +/- 0.70 2.952% * 17.0333% (0.95 0.02 0.02) = 5.062% HG LEU 42 - HN GLY 79 16.12 +/- 0.66 5.087% * 5.0064% (0.28 0.02 0.02) = 2.564% QB MET 54 - HN GLY 79 17.75 +/- 0.77 2.893% * 3.1535% (0.18 0.02 0.02) = 0.919% HG3 PRO 33 - HN GLY 79 23.90 +/- 0.53 0.467% * 8.7646% (0.49 0.02 0.02) = 0.412% HB3 ARG+ 90 - HN GLY 79 27.09 +/- 0.38 0.219% * 15.0402% (0.84 0.02 0.02) = 0.332% HG2 ARG+ 53 - HN GLY 79 23.45 +/- 0.65 0.531% * 5.5576% (0.31 0.02 0.02) = 0.297% HB3 PRO 33 - HN GLY 79 26.57 +/- 0.58 0.247% * 5.5576% (0.31 0.02 0.02) = 0.138% Distance limit 5.50 A violated in 20 structures by 6.24 A, eliminated. Peak unassigned. Peak 1525 (5.05, 7.54, 116.89 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.26, residual support = 14.4: O HA LYS+ 80 - HN LYS+ 80 2.93 +/- 0.02 99.998% * 99.0192% (0.95 3.26 14.35) = 100.000% kept HA1 GLY 66 - HN LYS+ 80 18.68 +/- 0.38 0.001% * 0.5143% (0.80 0.02 0.02) = 0.000% HA LYS+ 56 - HN LYS+ 80 22.95 +/- 0.61 0.000% * 0.4664% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1526 (4.85, 7.54, 116.89 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 1.42, residual support = 1.42: HA ASP- 78 - HN LYS+ 80 3.83 +/- 0.35 100.000% *100.0000% (0.69 1.42 1.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1527 (4.49, 7.54, 116.89 ppm): 8 chemical-shift based assignments, quality = 0.272, support = 0.0145, residual support = 0.0145: HA ASN 100 - HN LYS+ 80 6.13 +/- 0.95 81.197% * 7.9143% (0.38 0.02 0.02) = 72.482% kept HB2 SER 18 - HN LYS+ 80 8.50 +/- 0.32 13.692% * 14.4851% (0.69 0.02 0.02) = 22.370% HA ASN 74 - HN LYS+ 80 10.64 +/- 0.61 3.347% * 9.4541% (0.45 0.02 0.02) = 3.569% HA LEU 22 - HN LYS+ 80 12.41 +/- 0.48 1.368% * 7.1931% (0.34 0.02 0.02) = 1.110% HA ASN 69 - HN LYS+ 80 15.98 +/- 0.30 0.295% * 8.6693% (0.41 0.02 0.02) = 0.288% HA VAL 7 - HN LYS+ 80 22.09 +/- 0.35 0.042% * 18.2918% (0.87 0.02 0.02) = 0.087% HA LYS+ 60 - HN LYS+ 80 21.16 +/- 0.91 0.055% * 13.6415% (0.65 0.02 0.02) = 0.085% HA MET 1 - HN LYS+ 80 34.12 +/- 2.46 0.004% * 20.3508% (0.97 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 16 structures by 0.72 A, eliminated. Peak unassigned. Peak 1528 (3.67, 7.54, 116.89 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 3.39, residual support = 14.9: O HA2 GLY 79 - HN LYS+ 80 2.94 +/- 0.19 100.000% * 98.1927% (0.28 3.39 14.87) = 100.000% kept HD3 PRO 33 - HN LYS+ 80 23.15 +/- 0.43 0.000% * 1.8073% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.81, 7.54, 116.89 ppm): 7 chemical-shift based assignments, quality = 0.0883, support = 0.994, residual support = 3.35: QG2 ILE 96 - HN LYS+ 80 5.08 +/- 0.24 71.622% * 27.9904% (0.15 1.74 5.85) = 57.243% kept QD1 ILE 14 - HN LYS+ 80 6.32 +/- 0.50 21.979% * 67.9379% (0.87 0.75 0.31) = 42.636% HB2 LEU 76 - HN LYS+ 80 7.74 +/- 0.19 5.826% * 0.6446% (0.31 0.02 0.90) = 0.107% HG LEU 22 - HN LYS+ 80 12.32 +/- 0.94 0.401% * 0.7124% (0.34 0.02 0.02) = 0.008% HG13 ILE 24 - HN LYS+ 80 15.54 +/- 0.74 0.092% * 1.8117% (0.87 0.02 0.02) = 0.005% QG2 VAL 61 - HN LYS+ 80 18.29 +/- 0.53 0.033% * 0.5807% (0.28 0.02 0.02) = 0.001% QG2 VAL 40 - HN LYS+ 80 17.33 +/- 0.43 0.046% * 0.3223% (0.15 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 1530 (1.59, 7.54, 116.89 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.1, residual support = 14.4: QG LYS+ 80 - HN LYS+ 80 1.84 +/- 0.07 99.987% * 97.0560% (0.73 3.10 14.35) = 100.000% kept HB ILE 96 - HN LYS+ 80 8.42 +/- 0.32 0.011% * 0.6582% (0.76 0.02 5.85) = 0.000% HB VAL 94 - HN LYS+ 80 12.22 +/- 1.07 0.001% * 0.6254% (0.73 0.02 0.02) = 0.000% QB LEU 26 - HN LYS+ 80 21.28 +/- 0.80 0.000% * 0.8147% (0.95 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 80 19.98 +/- 0.56 0.000% * 0.5224% (0.61 0.02 0.02) = 0.000% QG ARG+ 90 - HN LYS+ 80 22.52 +/- 0.89 0.000% * 0.3233% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1531 (1.88, 7.54, 116.89 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.89, residual support = 14.4: O QB LYS+ 80 - HN LYS+ 80 3.02 +/- 0.11 99.856% * 97.1462% (0.99 2.89 14.35) = 99.999% kept HB2 LYS+ 17 - HN LYS+ 80 11.57 +/- 0.81 0.037% * 0.6425% (0.95 0.02 0.02) = 0.000% HB VAL 71 - HN LYS+ 80 10.92 +/- 1.09 0.063% * 0.1888% (0.28 0.02 0.02) = 0.000% QB PHE 70 - HN LYS+ 80 12.64 +/- 0.39 0.019% * 0.5891% (0.87 0.02 0.02) = 0.000% QB LYS+ 72 - HN LYS+ 80 12.19 +/- 0.33 0.023% * 0.1048% (0.15 0.02 0.02) = 0.000% HB VAL 7 - HN LYS+ 80 21.64 +/- 0.48 0.001% * 0.6554% (0.97 0.02 0.02) = 0.000% HB3 GLU- 59 - HN LYS+ 80 25.54 +/- 1.21 0.000% * 0.6731% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1532 (2.22, 7.54, 116.89 ppm): 7 chemical-shift based assignments, quality = 0.199, support = 0.907, residual support = 4.56: HB2 GLU- 77 - HN LYS+ 80 5.28 +/- 0.18 69.642% * 46.0410% (0.28 1.27 6.38) = 71.480% kept QG GLU- 77 - HN LYS+ 80 6.25 +/- 0.15 25.666% * 49.6889% (0.49 0.78 6.38) = 28.430% HB2 MET 101 - HN LYS+ 80 9.18 +/- 1.54 4.284% * 0.8907% (0.34 0.02 0.02) = 0.085% QB GLU- 68 - HN LYS+ 80 13.22 +/- 0.43 0.293% * 0.3534% (0.14 0.02 0.02) = 0.002% HB2 PRO 25 - HN LYS+ 80 17.94 +/- 0.93 0.049% * 1.7936% (0.69 0.02 0.02) = 0.002% HB3 GLN 8 - HN LYS+ 80 18.08 +/- 0.65 0.045% * 0.5813% (0.22 0.02 0.02) = 0.001% QG GLU- 6 - HN LYS+ 80 20.78 +/- 0.80 0.020% * 0.6511% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1533 (5.04, 9.19, 121.52 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.15, residual support = 12.5: O HA LYS+ 80 - HN TYR 81 2.50 +/- 0.05 99.957% * 98.6066% (0.53 3.15 12.47) = 100.000% kept HA VAL 94 - HN TYR 81 9.41 +/- 0.25 0.036% * 0.4471% (0.38 0.02 0.02) = 0.000% HA PHE 9 - HN TYR 81 12.36 +/- 0.33 0.007% * 0.2086% (0.18 0.02 0.02) = 0.000% HA1 GLY 66 - HN TYR 81 19.14 +/- 0.37 0.000% * 0.4064% (0.34 0.02 0.02) = 0.000% HA LYS+ 56 - HN TYR 81 22.63 +/- 0.51 0.000% * 0.3312% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1534 (4.78, 9.19, 121.52 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.67, residual support = 27.6: O HA TYR 81 - HN TYR 81 2.94 +/- 0.00 99.999% * 98.9564% (0.45 3.67 27.62) = 100.000% kept HA THR 64 - HN TYR 81 20.11 +/- 0.30 0.001% * 1.0436% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1535 (4.63, 9.19, 121.52 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 1.97, residual support = 7.48: HA ILE 96 - HN TYR 81 4.42 +/- 0.23 98.701% * 94.1586% (0.28 1.97 7.48) = 99.958% kept HA GLU- 77 - HN TYR 81 9.14 +/- 0.22 1.297% * 2.9759% (0.87 0.02 0.02) = 0.042% HA ASP- 3 - HN TYR 81 27.22 +/- 1.46 0.002% * 2.8655% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1536 (2.98, 9.19, 121.52 ppm): 9 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 9.54: HB2 TYR 97 - HN TYR 81 3.82 +/- 0.38 99.042% * 85.6774% (0.18 2.49 9.54) = 99.964% kept QE LYS+ 11 - HN TYR 81 9.15 +/- 1.13 0.794% * 3.2862% (0.84 0.02 0.02) = 0.031% QE LYS+ 72 - HN TYR 81 11.83 +/- 0.26 0.128% * 3.0067% (0.76 0.02 0.02) = 0.005% QE LYS+ 20 - HN TYR 81 16.93 +/- 0.94 0.016% * 0.9810% (0.25 0.02 0.02) = 0.000% HD3 ARG+ 48 - HN TYR 81 19.92 +/- 0.51 0.006% * 1.9150% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN TYR 81 19.85 +/- 1.63 0.007% * 1.0939% (0.28 0.02 0.02) = 0.000% HD3 ARG+ 88 - HN TYR 81 24.09 +/- 1.39 0.002% * 2.0699% (0.53 0.02 0.02) = 0.000% QE LYS+ 55 - HN TYR 81 21.92 +/- 0.58 0.003% * 1.0939% (0.28 0.02 0.02) = 0.000% HB2 ASP- 89 - HN TYR 81 23.45 +/- 0.64 0.002% * 0.8759% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1537 (2.76, 9.19, 121.52 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 4.04, residual support = 27.6: O HB2 TYR 81 - HN TYR 81 3.53 +/- 0.07 99.936% * 92.8257% (0.15 4.04 27.62) = 99.998% kept HB3 TYR 93 - HN TYR 81 13.17 +/- 0.60 0.039% * 2.9195% (0.98 0.02 0.02) = 0.001% HB2 ASP- 73 - HN TYR 81 14.81 +/- 0.38 0.019% * 1.3353% (0.45 0.02 0.02) = 0.000% HB3 PHE 28 - HN TYR 81 17.89 +/- 0.74 0.006% * 2.9195% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1538 (2.66, 9.19, 121.52 ppm): 5 chemical-shift based assignments, quality = 0.196, support = 0.0157, residual support = 0.0157: HG2 MET 10 - HN TYR 81 7.12 +/- 0.59 83.274% * 13.0278% (0.25 0.02 0.02) = 78.600% kept QG MET 101 - HN TYR 81 10.37 +/- 1.30 13.396% * 14.5265% (0.28 0.02 0.02) = 14.099% HB3 ASP- 73 - HN TYR 81 13.62 +/- 0.42 1.802% * 37.9388% (0.73 0.02 0.02) = 4.954% HD2 PRO 25 - HN TYR 81 14.13 +/- 0.75 1.479% * 21.4792% (0.41 0.02 0.02) = 2.302% QB ASP- 3 - HN TYR 81 25.43 +/- 1.85 0.048% * 13.0278% (0.25 0.02 0.02) = 0.046% Distance limit 5.50 A violated in 20 structures by 1.62 A, eliminated. Peak unassigned. Peak 1539 (1.88, 9.19, 121.52 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.92, residual support = 12.5: QB LYS+ 80 - HN TYR 81 2.51 +/- 0.08 99.975% * 97.1821% (0.99 2.92 12.47) = 100.000% kept QB PHE 70 - HN TYR 81 12.66 +/- 0.46 0.006% * 0.5817% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 17 - HN TYR 81 13.42 +/- 0.80 0.005% * 0.6344% (0.95 0.02 0.02) = 0.000% HB VAL 71 - HN TYR 81 12.32 +/- 1.17 0.010% * 0.1865% (0.28 0.02 0.02) = 0.000% HB VAL 7 - HN TYR 81 18.47 +/- 0.36 0.001% * 0.6472% (0.97 0.02 0.02) = 0.000% QB LYS+ 72 - HN TYR 81 14.07 +/- 0.31 0.003% * 0.1035% (0.15 0.02 0.02) = 0.000% HB3 GLU- 59 - HN TYR 81 25.19 +/- 1.00 0.000% * 0.6647% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1540 (1.79, 9.19, 121.52 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.81, residual support = 11.3: HG LEU 82 - HN TYR 81 5.16 +/- 0.15 99.293% * 97.1426% (0.73 3.81 11.26) = 99.996% kept HB3 LYS+ 17 - HN TYR 81 13.85 +/- 0.98 0.296% * 0.7004% (1.00 0.02 0.02) = 0.002% HG LEU 42 - HN TYR 81 13.50 +/- 0.44 0.323% * 0.5097% (0.73 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN TYR 81 18.20 +/- 0.57 0.053% * 0.3417% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 53 - HN TYR 81 22.43 +/- 0.42 0.015% * 0.4822% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN TYR 81 23.49 +/- 0.46 0.011% * 0.3693% (0.53 0.02 0.02) = 0.000% HD2 LYS+ 55 - HN TYR 81 24.74 +/- 0.58 0.008% * 0.4541% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.58, 9.19, 121.52 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 12.5: QG LYS+ 80 - HN TYR 81 4.12 +/- 0.27 92.639% * 98.3855% (1.00 3.31 12.47) = 99.985% kept HB ILE 96 - HN TYR 81 6.48 +/- 0.31 6.716% * 0.1836% (0.31 0.02 7.48) = 0.014% HB VAL 94 - HN TYR 81 10.57 +/- 1.07 0.427% * 0.1654% (0.28 0.02 0.02) = 0.001% HG12 ILE 85 - HN TYR 81 11.73 +/- 0.37 0.189% * 0.1177% (0.20 0.02 0.02) = 0.000% QB LEU 26 - HN TYR 81 19.89 +/- 0.69 0.008% * 0.5334% (0.90 0.02 0.02) = 0.000% QG ARG+ 90 - HN TYR 81 20.58 +/- 0.87 0.006% * 0.4968% (0.84 0.02 0.02) = 0.000% HG LEU 43 - HN TYR 81 17.93 +/- 0.72 0.015% * 0.1177% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1542 (0.76, 9.19, 121.52 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 5.51, residual support = 7.48: QG2 ILE 96 - HN TYR 81 3.64 +/- 0.33 99.132% * 98.5913% (0.41 5.51 7.48) = 99.997% kept QG2 VAL 71 - HN TYR 81 9.58 +/- 0.37 0.322% * 0.6320% (0.73 0.02 0.02) = 0.002% HB2 LEU 76 - HN TYR 81 9.18 +/- 0.30 0.412% * 0.1938% (0.22 0.02 0.02) = 0.001% HG LEU 22 - HN TYR 81 11.85 +/- 0.88 0.108% * 0.1722% (0.20 0.02 0.02) = 0.000% QD1 LEU 43 - HN TYR 81 15.49 +/- 0.96 0.018% * 0.1938% (0.22 0.02 0.02) = 0.000% QG2 VAL 61 - HN TYR 81 17.65 +/- 0.44 0.008% * 0.2170% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1543 (6.12, 8.72, 120.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1544 (5.07, 8.72, 120.76 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 0.0199, residual support = 0.0199: HA LYS+ 80 - HN LEU 82 6.55 +/- 0.03 99.401% * 31.0539% (0.90 0.02 0.02) = 99.336% kept HA1 GLY 66 - HN LEU 82 16.53 +/- 0.26 0.388% * 34.3198% (0.99 0.02 0.02) = 0.428% HA LYS+ 56 - HN LEU 82 18.31 +/- 0.46 0.212% * 34.6263% (1.00 0.02 0.02) = 0.236% Distance limit 5.50 A violated in 20 structures by 1.05 A, eliminated. Peak unassigned. Peak 1545 (4.84, 8.72, 120.76 ppm): 2 chemical-shift based assignments, quality = 0.247, support = 0.0198, residual support = 0.0198: HA ASP- 78 - HN LEU 82 8.40 +/- 0.19 98.772% * 55.7522% (0.25 0.02 0.02) = 99.023% kept HA TRP 50 - HN LEU 82 17.48 +/- 0.23 1.228% * 44.2478% (0.20 0.02 0.02) = 0.977% Distance limit 5.50 A violated in 20 structures by 2.90 A, eliminated. Peak unassigned. Peak 1546 (4.27, 8.72, 120.76 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.333, residual support = 0.333: HA PRO 12 - HN LEU 82 3.13 +/- 0.41 99.954% * 96.0138% (0.90 0.33 0.33) = 99.999% kept HA ASN 75 - HN LEU 82 12.54 +/- 0.30 0.037% * 1.7901% (0.28 0.02 0.02) = 0.001% HA PHE 28 - HN LEU 82 15.67 +/- 0.65 0.008% * 2.1962% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1547 (9.26, 8.72, 120.76 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.21, residual support = 28.5: HN GLN 83 - HN LEU 82 4.53 +/- 0.02 99.757% * 99.0463% (0.98 5.21 28.51) = 100.000% kept HN LEU 43 - HN LEU 82 13.00 +/- 0.18 0.179% * 0.1322% (0.34 0.02 0.02) = 0.000% HN LYS+ 55 - HN LEU 82 16.51 +/- 0.33 0.043% * 0.3868% (1.00 0.02 0.02) = 0.000% HN ARG+ 90 - HN LEU 82 19.73 +/- 0.33 0.015% * 0.3579% (0.92 0.02 0.02) = 0.000% HN GLY 58 - HN LEU 82 22.78 +/- 0.58 0.006% * 0.0767% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1548 (9.49, 8.72, 120.76 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.97, residual support = 14.4: T HN LYS+ 11 - HN LEU 82 2.70 +/- 0.30 99.987% * 98.8625% (0.69 2.97 14.36) = 100.000% kept HN TRP 67 - HN LEU 82 14.06 +/- 0.14 0.006% * 0.7396% (0.76 0.02 29.29) = 0.000% T HN PHE 92 - HN LEU 82 14.05 +/- 0.37 0.006% * 0.3979% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1549 (8.76, 9.19, 121.52 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 2.62, residual support = 7.62: HN PHE 13 - HN TYR 81 4.95 +/- 0.51 98.643% * 95.8780% (0.34 2.62 7.62) = 99.991% kept HN MET 10 - HN TYR 81 10.47 +/- 0.38 1.265% * 0.5969% (0.28 0.02 0.02) = 0.008% HN THR 64 - HN TYR 81 19.42 +/- 0.34 0.033% * 2.1042% (0.98 0.02 0.02) = 0.001% HN GLY 27 - HN TYR 81 19.57 +/- 0.78 0.032% * 1.0449% (0.49 0.02 0.02) = 0.000% HN ARG+ 53 - HN TYR 81 20.10 +/- 0.35 0.027% * 0.3760% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 1550 (3.05, 8.72, 120.76 ppm): 4 chemical-shift based assignments, quality = 0.183, support = 0.0107, residual support = 0.0107: HB2 PHE 92 - HN LEU 82 12.18 +/- 1.12 61.476% * 21.3611% (0.34 0.02 0.02) = 53.733% kept QB PHE 32 - HN LEU 82 15.84 +/- 0.49 13.189% * 45.4735% (0.73 0.02 0.02) = 24.540% HE2 LYS+ 60 - HN LEU 82 15.23 +/- 2.25 20.678% * 23.5030% (0.38 0.02 0.02) = 19.886% HA ARG+ 88 - HN LEU 82 18.75 +/- 0.64 4.657% * 9.6624% (0.15 0.02 0.02) = 1.841% Distance limit 5.50 A violated in 20 structures by 6.68 A, eliminated. Peak unassigned. Peak 1551 (2.73, 8.72, 120.76 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 TYR 97 - HN LEU 82 7.81 +/- 0.43 61.243% * 12.6894% (0.31 0.02 0.23) = 44.830% QB ASP- 78 - HN LEU 82 9.84 +/- 0.17 15.253% * 29.8541% (0.73 0.02 0.02) = 26.269% HB2 ASN 100 - HN LEU 82 10.41 +/- 0.87 12.388% * 26.5962% (0.65 0.02 0.02) = 19.007% HB3 TYR 93 - HN LEU 82 10.85 +/- 0.47 8.769% * 15.4301% (0.38 0.02 0.02) = 7.805% HB3 PHE 28 - HN LEU 82 13.65 +/- 0.71 2.347% * 15.4301% (0.38 0.02 0.02) = 2.089% Peak unassigned. Peak 1552 (2.13, 8.72, 120.76 ppm): 7 chemical-shift based assignments, quality = 0.308, support = 5.94, residual support = 142.6: O HB2 LEU 82 - HN LEU 82 3.39 +/- 0.52 70.162% * 95.1689% (0.31 5.95 142.96) = 99.719% kept QB MET 10 - HN LEU 82 4.06 +/- 0.40 29.596% * 0.6281% (0.61 0.02 0.02) = 0.278% HB2 ASN 74 - HN LEU 82 9.87 +/- 0.30 0.138% * 0.9560% (0.92 0.02 0.02) = 0.002% QG GLN 8 - HN LEU 82 11.67 +/- 0.26 0.046% * 0.9796% (0.95 0.02 0.02) = 0.001% HB ILE 85 - HN LEU 82 11.96 +/- 0.34 0.040% * 0.8983% (0.87 0.02 0.02) = 0.001% HB3 MET 101 - HN LEU 82 14.55 +/- 1.10 0.016% * 0.8650% (0.84 0.02 0.02) = 0.000% HB2 GLU- 59 - HN LEU 82 20.35 +/- 0.70 0.002% * 0.5041% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.26, 8.72, 120.76 ppm): 4 chemical-shift based assignments, quality = 0.463, support = 3.38, residual support = 86.6: QD1 LEU 82 - HN LEU 82 3.43 +/- 0.20 32.406% * 75.9652% (0.76 5.58 142.96) = 60.587% kept O HB3 LEU 82 - HN LEU 82 3.01 +/- 0.46 67.568% * 23.7010% (0.22 5.98 142.96) = 39.413% HB3 LEU 63 - HN LEU 82 11.35 +/- 0.27 0.026% * 0.1464% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 56 - HN LEU 82 19.89 +/- 0.93 0.001% * 0.1874% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1554 (0.93, 8.72, 120.76 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.25, residual support = 143.0: QD2 LEU 82 - HN LEU 82 3.83 +/- 0.21 99.226% * 98.1815% (0.65 5.25 142.96) = 99.997% kept QG2 ILE 14 - HN LEU 82 9.24 +/- 0.51 0.539% * 0.2815% (0.49 0.02 0.02) = 0.002% QG2 VAL 52 - HN LEU 82 11.29 +/- 0.21 0.160% * 0.5016% (0.87 0.02 0.02) = 0.001% QD1 LEU 26 - HN LEU 82 13.33 +/- 0.56 0.062% * 0.1973% (0.34 0.02 0.02) = 0.000% HB3 ARG+ 48 - HN LEU 82 19.16 +/- 0.75 0.007% * 0.5338% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN LEU 82 19.46 +/- 1.17 0.007% * 0.3043% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1555 (6.79, 9.26, 124.15 ppm): 2 chemical-shift based assignments, quality = 0.45, support = 0.0148, residual support = 0.0148: HH2 TRP 67 - HN GLN 83 5.67 +/- 0.27 82.492% * 37.8063% (0.61 0.02 0.02) = 74.121% kept QD TYR 93 - HN GLN 83 7.41 +/- 0.30 17.508% * 62.1937% (1.00 0.02 0.02) = 25.879% Distance limit 5.50 A violated in 16 structures by 0.22 A, eliminated. Peak unassigned. Peak 1556 (9.03, 9.26, 124.15 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.41, residual support = 14.4: HN ILE 95 - HN GLN 83 2.30 +/- 0.18 99.999% * 98.6048% (0.25 1.41 14.40) = 100.000% kept HN THR 51 - HN GLN 83 15.34 +/- 0.25 0.001% * 1.3952% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1557 (6.93, 9.26, 124.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1558 (2.45, 9.26, 124.15 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 3.59, residual support = 52.8: O HB2 GLN 83 - HN GLN 83 3.44 +/- 0.29 99.943% * 99.5205% (0.76 3.59 52.78) = 100.000% kept HA PHE 70 - HN GLN 83 12.20 +/- 0.29 0.055% * 0.2984% (0.41 0.02 0.02) = 0.000% HB2 PRO 37 - HN GLN 83 23.00 +/- 0.47 0.001% * 0.1810% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1559 (2.16, 9.26, 124.15 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 5.26, residual support = 28.5: HB2 LEU 82 - HN GLN 83 3.02 +/- 0.48 96.824% * 99.0465% (1.00 5.26 28.51) = 99.991% kept HB2 PHE 84 - HN GLN 83 6.10 +/- 0.39 2.582% * 0.3271% (0.87 0.02 5.19) = 0.009% QG GLN 8 - HN GLN 83 9.29 +/- 0.37 0.172% * 0.1691% (0.45 0.02 0.02) = 0.000% HB2 ASN 74 - HN GLN 83 8.57 +/- 0.34 0.279% * 0.0510% (0.14 0.02 0.02) = 0.000% HB2 LEU 42 - HN GLN 83 9.67 +/- 0.26 0.143% * 0.0582% (0.15 0.02 0.02) = 0.000% HB2 GLU- 59 - HN GLN 83 22.02 +/- 0.56 0.001% * 0.3481% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1560 (1.97, 9.26, 124.15 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.59, residual support = 52.8: O HB3 GLN 83 - HN GLN 83 3.01 +/- 0.35 99.977% * 98.9124% (0.84 3.59 52.78) = 100.000% kept HB3 GLU- 77 - HN GLN 83 13.45 +/- 0.51 0.017% * 0.2252% (0.34 0.02 0.02) = 0.000% HB VAL 65 - HN GLN 83 18.68 +/- 0.28 0.002% * 0.6587% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLN 83 16.74 +/- 0.51 0.004% * 0.2038% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1561 (0.88, 9.26, 124.15 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 1.81, residual support = 14.3: QD1 ILE 95 - HN GLN 83 3.77 +/- 0.17 93.130% * 89.4812% (0.20 1.81 14.40) = 99.623% kept QD1 ILE 85 - HN GLN 83 5.89 +/- 0.28 6.827% * 4.6002% (0.92 0.02 7.08) = 0.375% QD2 LEU 26 - HN GLN 83 16.78 +/- 0.53 0.012% * 4.8092% (0.97 0.02 0.02) = 0.001% QD1 LEU 26 - HN GLN 83 14.40 +/- 0.41 0.031% * 1.1095% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (9.54, 8.82, 126.53 ppm): 1 chemical-shift based assignment, quality = 0.175, support = 0.02, residual support = 2.12: HN PHE 92 - HN PHE 84 9.24 +/- 0.42 100.000% *100.0000% (0.18 0.02 2.12) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.74 A, eliminated. Peak unassigned. Peak 1563 (5.84, 8.82, 126.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.36, residual support = 4.56: HA MET 10 - HN PHE 84 3.08 +/- 0.31 98.375% * 99.5219% (0.80 3.36 4.56) = 99.992% kept HA PHE 92 - HN PHE 84 6.42 +/- 0.42 1.625% * 0.4781% (0.65 0.02 2.12) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1564 (5.09, 8.82, 126.53 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.6, residual support = 5.19: O HA GLN 83 - HN PHE 84 2.21 +/- 0.01 99.996% * 98.1339% (0.57 2.60 5.19) = 100.000% kept HA VAL 40 - HN PHE 84 12.47 +/- 0.49 0.003% * 1.1975% (0.90 0.02 0.02) = 0.000% HA1 GLY 66 - HN PHE 84 16.07 +/- 0.54 0.001% * 0.2973% (0.22 0.02 0.02) = 0.000% HA LYS+ 56 - HN PHE 84 17.08 +/- 0.51 0.000% * 0.3713% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1565 (4.95, 8.82, 126.53 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.76, residual support = 23.0: O HA PHE 84 - HN PHE 84 2.92 +/- 0.01 99.993% * 99.3228% (0.98 2.76 23.03) = 100.000% kept HA SER 21 - HN PHE 84 14.48 +/- 0.47 0.007% * 0.6772% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1566 (2.12, 8.82, 126.53 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 1.79, residual support = 4.55: QB MET 10 - HN PHE 84 4.78 +/- 0.29 69.320% * 95.8966% (0.98 1.80 4.56) = 99.643% kept HB ILE 85 - HN PHE 84 6.36 +/- 0.18 12.792% * 1.0505% (0.97 0.02 2.96) = 0.201% QG GLN 8 - HN PHE 84 6.07 +/- 0.31 17.606% * 0.5727% (0.53 0.02 0.02) = 0.151% HB2 ASN 74 - HN PHE 84 12.29 +/- 0.37 0.250% * 1.0048% (0.92 0.02 0.02) = 0.004% HB3 MET 101 - HN PHE 84 19.11 +/- 1.68 0.022% * 1.0669% (0.98 0.02 0.02) = 0.000% HB2 MET 1 - HN PHE 84 22.07 +/- 2.34 0.009% * 0.4085% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1567 (1.45, 8.82, 126.53 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.44, residual support = 23.0: O HB3 PHE 84 - HN PHE 84 2.50 +/- 0.48 99.961% * 96.1356% (0.69 2.44 23.03) = 100.000% kept HB3 GLU- 23 - HN PHE 84 12.16 +/- 0.50 0.013% * 1.0603% (0.92 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 84 12.14 +/- 0.47 0.014% * 0.6967% (0.61 0.02 0.02) = 0.000% HB3 ASN 74 - HN PHE 84 12.53 +/- 0.39 0.010% * 0.6043% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN PHE 84 17.26 +/- 0.31 0.002% * 1.1486% (1.00 0.02 0.02) = 0.000% HG2 ARG+ 48 - HN PHE 84 18.84 +/- 0.52 0.001% * 0.3545% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1568 (0.25, 8.82, 126.53 ppm): 2 chemical-shift based assignments, quality = 0.505, support = 0.0113, residual support = 0.0113: QG2 VAL 94 - HN PHE 84 6.11 +/- 0.38 57.591% * 48.6670% (0.90 0.02 0.02) = 56.284% kept QD1 LEU 22 - HN PHE 84 6.46 +/- 0.36 42.409% * 51.3330% (0.95 0.02 0.02) = 43.716% Distance limit 5.50 A violated in 18 structures by 0.64 A, eliminated. Peak unassigned. Peak 1569 (8.59, 9.62, 122.66 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 0.615, residual support = 0.615: T HN VAL 94 - HN ILE 85 5.40 +/- 0.15 100.000% *100.0000% (0.38 0.62 0.62) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1570 (2.13, 9.62, 122.66 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.28, residual support = 142.3: O HB ILE 85 - HN ILE 85 2.66 +/- 0.15 98.117% * 98.2391% (0.87 5.28 142.26) = 99.993% kept QG GLN 8 - HN ILE 85 5.79 +/- 0.86 1.636% * 0.4057% (0.95 0.02 43.71) = 0.007% QB MET 10 - HN ILE 85 8.34 +/- 0.38 0.113% * 0.2601% (0.61 0.02 0.02) = 0.000% HB2 LEU 82 - HN ILE 85 8.21 +/- 0.47 0.122% * 0.1324% (0.31 0.02 0.02) = 0.000% HB2 ASN 74 - HN ILE 85 12.31 +/- 0.40 0.011% * 0.3959% (0.92 0.02 0.02) = 0.000% HB3 MET 101 - HN ILE 85 19.84 +/- 1.96 0.001% * 0.3582% (0.84 0.02 0.02) = 0.000% HB2 GLU- 59 - HN ILE 85 22.96 +/- 0.62 0.000% * 0.2087% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1571 (1.54, 9.62, 122.66 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.1, residual support = 142.3: HG12 ILE 85 - HN ILE 85 2.50 +/- 0.23 99.982% * 99.3637% (0.84 5.10 142.26) = 100.000% kept QG ARG+ 90 - HN ILE 85 11.05 +/- 0.62 0.015% * 0.0923% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 72 - HN ILE 85 19.44 +/- 0.30 0.001% * 0.4623% (0.99 0.02 0.02) = 0.000% HG2 GLU- 23 - HN ILE 85 15.63 +/- 0.49 0.002% * 0.0817% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1572 (0.23, 9.62, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 0.0176, residual support = 0.541: QG2 VAL 94 - HN ILE 85 6.20 +/- 0.34 87.299% * 51.3330% (0.95 0.02 0.62) = 87.879% kept QD1 LEU 22 - HN ILE 85 8.68 +/- 0.53 12.701% * 48.6670% (0.90 0.02 0.02) = 12.121% Distance limit 5.50 A violated in 18 structures by 0.72 A, eliminated. Peak unassigned. Peak 1574 (0.91, 9.62, 122.66 ppm): 3 chemical-shift based assignments, quality = 0.744, support = 0.015, residual support = 0.015: QD1 LEU 26 - HN ILE 85 15.03 +/- 0.42 40.320% * 64.4610% (0.99 0.02 0.02) = 75.021% kept QD2 LEU 26 - HN ILE 85 17.05 +/- 0.62 18.964% * 26.7373% (0.41 0.02 0.02) = 14.636% HB3 ARG+ 48 - HN ILE 85 15.02 +/- 0.56 40.715% * 8.8017% (0.14 0.02 0.02) = 10.344% Distance limit 5.50 A violated in 20 structures by 9.53 A, eliminated. Peak unassigned. Peak 1575 (0.99, 9.62, 122.66 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 5.53, residual support = 142.2: QG2 ILE 85 - HN ILE 85 3.84 +/- 0.07 90.656% * 95.5284% (0.28 5.53 142.26) = 99.928% kept QG2 THR 91 - HN ILE 85 5.81 +/- 0.64 8.954% * 0.6536% (0.53 0.02 0.02) = 0.068% QG1 VAL 40 - HN ILE 85 10.86 +/- 0.66 0.191% * 0.9947% (0.80 0.02 0.02) = 0.002% HG LEU 76 - HN ILE 85 12.24 +/- 0.75 0.096% * 0.9947% (0.80 0.02 0.02) = 0.001% QD1 ILE 38 - HN ILE 85 12.52 +/- 0.46 0.078% * 1.1751% (0.95 0.02 0.02) = 0.001% QG2 THR 64 - HN ILE 85 15.10 +/- 0.39 0.025% * 0.6536% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1576 (4.79, 9.61, 129.68 ppm): 3 chemical-shift based assignments, quality = 0.54, support = 0.0141, residual support = 0.0141: HA TYR 81 - HN TYR 86 15.75 +/- 0.18 50.039% * 48.3770% (0.76 0.02 0.02) = 70.708% kept HA TRP 50 - HN TYR 86 16.43 +/- 0.72 39.279% * 15.7844% (0.25 0.02 0.02) = 18.110% HA THR 64 - HN TYR 86 20.41 +/- 0.81 10.682% * 35.8386% (0.57 0.02 0.02) = 11.182% Distance limit 5.50 A violated in 20 structures by 10.25 A, eliminated. Peak unassigned. Peak 1577 (6.39, 8.04, 126.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1578 (9.28, 8.08, 119.55 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 6.67, residual support = 37.8: T HN ARG+ 90 - HN ASP- 89 3.98 +/- 0.47 99.764% * 96.9713% (0.18 6.67 37.81) = 99.996% kept HN LEU 43 - HN ASP- 89 11.66 +/- 0.47 0.194% * 1.6608% (1.00 0.02 0.02) = 0.003% HN GLN 83 - HN ASP- 89 15.91 +/- 0.41 0.030% * 0.7446% (0.45 0.02 0.02) = 0.000% T HN LYS+ 55 - HN ASP- 89 18.37 +/- 0.86 0.012% * 0.6233% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1579 (5.25, 9.26, 122.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 6.48, residual support = 123.8: O HA ARG+ 90 - HN ARG+ 90 2.89 +/- 0.01 99.593% * 99.2876% (0.90 6.48 123.83) = 99.999% kept HA THR 39 - HN ARG+ 90 7.45 +/- 0.42 0.366% * 0.3349% (0.98 0.02 0.02) = 0.001% HA TYR 93 - HN ARG+ 90 11.16 +/- 0.25 0.030% * 0.0852% (0.25 0.02 0.02) = 0.000% HA VAL 52 - HN ARG+ 90 13.74 +/- 0.25 0.009% * 0.0852% (0.25 0.02 0.02) = 0.000% HA PHE 62 - HN ARG+ 90 18.14 +/- 0.42 0.002% * 0.2072% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1580 (3.91, 8.46, 118.64 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.92, residual support = 35.6: O HB THR 91 - HN THR 91 2.83 +/- 0.13 99.971% * 98.6641% (0.90 3.92 35.56) = 100.000% kept HA2 GLY 5 - HN THR 91 12.62 +/- 1.26 0.018% * 0.5035% (0.90 0.02 0.02) = 0.000% HA1 GLY 27 - HN THR 91 15.38 +/- 0.40 0.004% * 0.5182% (0.92 0.02 0.02) = 0.000% QD PRO 12 - HN THR 91 15.70 +/- 0.49 0.004% * 0.0983% (0.18 0.02 0.02) = 0.000% HB2 SER 21 - HN THR 91 17.77 +/- 0.50 0.002% * 0.1400% (0.25 0.02 0.02) = 0.000% HA VAL 65 - HN THR 91 17.17 +/- 0.27 0.002% * 0.0760% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1581 (5.83, 9.57, 122.83 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 4.04, residual support = 24.2: O HA PHE 92 - HN TYR 93 2.29 +/- 0.05 99.933% * 98.9665% (0.45 4.04 24.18) = 99.999% kept HA MET 10 - HN TYR 93 7.83 +/- 0.33 0.067% * 1.0335% (0.95 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1582 (5.27, 8.57, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.85, residual support = 64.3: O HA TYR 93 - HN VAL 94 2.21 +/- 0.01 99.990% * 99.2665% (0.98 6.85 64.33) = 100.000% kept HA VAL 52 - HN VAL 94 11.62 +/- 0.23 0.005% * 0.2899% (0.98 0.02 0.02) = 0.000% HA PHE 62 - HN VAL 94 15.84 +/- 0.30 0.001% * 0.2653% (0.90 0.02 0.02) = 0.000% HA ARG+ 90 - HN VAL 94 12.34 +/- 0.09 0.003% * 0.0456% (0.15 0.02 0.02) = 0.000% HA THR 39 - HN VAL 94 15.36 +/- 0.33 0.001% * 0.1326% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1583 (5.03, 9.01, 128.35 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.89, residual support = 67.1: O HA VAL 94 - HN ILE 95 2.19 +/- 0.01 99.975% * 99.5985% (0.76 5.89 67.13) = 100.000% kept HA PHE 9 - HN ILE 95 9.72 +/- 0.28 0.013% * 0.2154% (0.49 0.02 0.02) = 0.000% HA LYS+ 80 - HN ILE 95 10.16 +/- 0.22 0.010% * 0.0876% (0.20 0.02 0.13) = 0.000% HA LEU 63 - HN ILE 95 14.60 +/- 0.28 0.001% * 0.0985% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1584 (8.32, 9.61, 129.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 4.6, residual support = 22.7: T HN VAL 7 - HN TYR 86 3.91 +/- 0.33 99.581% * 99.0928% (0.69 4.60 22.69) = 99.999% kept HN GLY 5 - HN TYR 86 10.16 +/- 0.54 0.370% * 0.2811% (0.45 0.02 0.02) = 0.001% HN ALA 2 - HN TYR 86 16.58 +/- 1.49 0.020% * 0.3550% (0.57 0.02 0.02) = 0.000% HN ILE 24 - HN TYR 86 15.86 +/- 0.79 0.025% * 0.1743% (0.28 0.02 0.02) = 0.000% HN LYS+ 20 - HN TYR 86 21.58 +/- 0.77 0.004% * 0.0967% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1585 (7.24, 9.61, 129.68 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 0.0141, residual support = 0.0141: HN SER 49 - HN TYR 86 16.64 +/- 0.75 70.466% * 50.0000% (0.34 0.02 0.02) = 70.466% kept HN ILE 14 - HN TYR 86 19.30 +/- 0.66 29.534% * 50.0000% (0.34 0.02 0.02) = 29.534% Distance limit 5.50 A violated in 20 structures by 11.14 A, eliminated. Peak unassigned. Peak 1586 (7.01, 9.61, 129.68 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 0.0121, residual support = 0.0121: HE ARG+ 90 - HN TYR 86 8.35 +/- 1.05 79.780% * 7.1960% (0.22 0.02 0.02) = 60.417% kept QE PHE 32 - HN TYR 86 11.11 +/- 0.88 14.616% * 15.7328% (0.49 0.02 0.02) = 24.200% HE3 TRP 67 - HN TYR 86 13.65 +/- 0.67 4.464% * 25.8815% (0.80 0.02 0.02) = 12.160% HZ2 TRP 50 - HN TYR 86 18.46 +/- 0.62 0.784% * 28.9874% (0.90 0.02 0.02) = 2.393% HD2 HIS 99 - HN TYR 86 21.78 +/- 1.54 0.355% * 22.2023% (0.69 0.02 0.02) = 0.831% Distance limit 5.50 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 1587 (6.21, 9.61, 129.68 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.65, residual support = 9.21: HA GLN 8 - HN TYR 86 3.77 +/- 0.41 100.000% *100.0000% (1.00 3.65 9.21) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1588 (5.46, 9.61, 129.68 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.4, residual support = 23.6: O HA TYR 86 - HN TYR 86 2.93 +/- 0.01 99.993% * 99.3431% (0.20 3.40 23.58) = 100.000% kept HA THR 51 - HN TYR 86 14.60 +/- 0.92 0.007% * 0.6569% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1589 (3.27, 9.61, 129.68 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.4, residual support = 23.6: O HB2 TYR 86 - HN TYR 86 3.06 +/- 0.38 100.000% *100.0000% (0.65 3.40 23.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1590 (3.10, 9.61, 129.68 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 0.0188, residual support = 0.0188: HB2 PHE 9 - HN TYR 86 9.20 +/- 0.38 95.834% * 40.1312% (0.65 0.02 0.02) = 93.910% kept HB3 TRP 67 - HN TYR 86 15.63 +/- 0.80 4.166% * 59.8688% (0.97 0.02 0.02) = 6.090% Distance limit 5.50 A violated in 20 structures by 3.70 A, eliminated. Peak unassigned. Peak 1591 (2.14, 9.61, 129.68 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 3.64, residual support = 9.2: QG GLN 8 - HN TYR 86 3.22 +/- 0.97 72.787% * 97.9281% (0.95 3.64 9.21) = 99.900% kept HB ILE 85 - HN TYR 86 4.18 +/- 0.18 22.835% * 0.2766% (0.49 0.02 5.05) = 0.089% HB2 PHE 84 - HN TYR 86 5.84 +/- 0.47 4.185% * 0.1938% (0.34 0.02 0.02) = 0.011% HB2 LEU 82 - HN TYR 86 11.88 +/- 0.36 0.050% * 0.3903% (0.69 0.02 0.02) = 0.000% QB MET 10 - HN TYR 86 10.00 +/- 0.38 0.134% * 0.1417% (0.25 0.02 0.02) = 0.000% HB2 ASN 74 - HN TYR 86 16.61 +/- 0.44 0.007% * 0.3217% (0.57 0.02 0.02) = 0.000% HB2 GLU- 59 - HN TYR 86 22.86 +/- 0.91 0.001% * 0.4929% (0.87 0.02 0.02) = 0.000% HB3 MET 101 - HN TYR 86 23.89 +/- 2.03 0.001% * 0.2548% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1592 (0.97, 9.61, 129.68 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 2.87, residual support = 5.05: QG2 ILE 85 - HN TYR 86 2.59 +/- 0.36 99.922% * 96.8796% (0.90 2.87 5.05) = 100.000% kept QG1 VAL 40 - HN TYR 86 10.90 +/- 1.05 0.028% * 0.6750% (0.90 0.02 0.02) = 0.000% QD1 ILE 38 - HN TYR 86 10.84 +/- 0.87 0.027% * 0.5465% (0.73 0.02 0.02) = 0.000% QD2 LEU 82 - HN TYR 86 11.68 +/- 0.41 0.017% * 0.1161% (0.15 0.02 0.02) = 0.000% QG2 THR 64 - HN TYR 86 16.45 +/- 0.77 0.002% * 0.7526% (1.00 0.02 0.02) = 0.000% HG LEU 76 - HN TYR 86 16.44 +/- 0.80 0.002% * 0.6750% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 56 - HN TYR 86 19.01 +/- 1.65 0.001% * 0.1676% (0.22 0.02 0.02) = 0.000% QG2 ILE 14 - HN TYR 86 18.97 +/- 0.86 0.001% * 0.1877% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1593 (0.49, 9.61, 129.68 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.2, residual support = 22.7: QG2 VAL 7 - HN TYR 86 4.07 +/- 0.62 100.000% *100.0000% (0.92 5.20 22.69) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1594 (8.50, 8.04, 126.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: T HN SER 46 - HN ASP- 87 13.75 +/- 1.48 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.25 A, eliminated. Peak unassigned. Peak 1595 (9.60, 8.04, 126.45 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.71, residual support = 10.3: HN TYR 86 - HN ASP- 87 4.46 +/- 0.07 91.612% * 99.1042% (0.84 2.72 10.31) = 99.972% kept HN ILE 85 - HN ASP- 87 7.22 +/- 0.18 5.138% * 0.3280% (0.38 0.02 0.02) = 0.019% HN TYR 93 - HN ASP- 87 7.96 +/- 0.45 3.003% * 0.2697% (0.31 0.02 0.02) = 0.009% HN LEU 42 - HN ASP- 87 12.08 +/- 0.83 0.247% * 0.2981% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1596 (7.01, 8.04, 126.45 ppm): 5 chemical-shift based assignments, quality = 0.174, support = 0.0156, residual support = 0.0156: HE ARG+ 90 - HN ASP- 87 7.88 +/- 1.00 90.407% * 7.1960% (0.22 0.02 0.02) = 78.082% kept QE PHE 32 - HN ASP- 87 12.27 +/- 0.96 6.640% * 15.7328% (0.49 0.02 0.02) = 12.539% HE3 TRP 67 - HN ASP- 87 15.29 +/- 0.63 2.038% * 25.8815% (0.80 0.02 0.02) = 6.329% HZ2 TRP 50 - HN ASP- 87 18.48 +/- 1.07 0.749% * 28.9874% (0.90 0.02 0.02) = 2.607% HD2 HIS 99 - HN ASP- 87 24.61 +/- 1.95 0.166% * 22.2023% (0.69 0.02 0.02) = 0.443% Distance limit 5.50 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 1597 (7.16, 8.04, 126.45 ppm): 4 chemical-shift based assignments, quality = 0.405, support = 0.0112, residual support = 0.0112: HN PHE 32 - HN ASP- 87 13.40 +/- 1.12 32.125% * 28.7202% (0.73 0.02 0.02) = 55.808% kept QD TYR 45 - HN ASP- 87 11.86 +/- 0.91 59.761% * 7.8272% (0.20 0.02 0.02) = 28.294% HD1 TRP 50 - HN ASP- 87 18.21 +/- 0.86 4.407% * 39.4636% (1.00 0.02 0.02) = 10.519% HZ2 TRP 67 - HN ASP- 87 18.71 +/- 0.42 3.707% * 23.9891% (0.61 0.02 0.02) = 5.379% Distance limit 5.50 A violated in 20 structures by 7.90 A, eliminated. Peak unassigned. Peak 1598 (5.47, 8.04, 126.45 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.0, residual support = 10.3: O HA TYR 86 - HN ASP- 87 2.38 +/- 0.09 100.000% *100.0000% (0.61 3.00 10.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1599 (4.85, 8.04, 126.45 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HA ASP- 78 - HN ASP- 87 24.89 +/- 0.34 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 19.39 A, eliminated. Peak unassigned. Peak 1600 (4.42, 8.04, 126.45 ppm): 4 chemical-shift based assignments, quality = 0.443, support = 0.0198, residual support = 0.0198: HA GLU- 6 - HN ASP- 87 6.16 +/- 1.76 99.319% * 16.8860% (0.45 0.02 0.02) = 98.814% kept HA TRP 67 - HN ASP- 87 16.82 +/- 0.71 0.497% * 31.4597% (0.84 0.02 0.02) = 0.921% HA1 GLY 98 - HN ASP- 87 22.46 +/- 0.38 0.078% * 34.7683% (0.92 0.02 0.02) = 0.160% HB THR 64 - HN ASP- 87 21.60 +/- 0.82 0.106% * 16.8860% (0.45 0.02 0.02) = 0.105% Distance limit 5.50 A violated in 17 structures by 1.16 A, eliminated. Peak unassigned. Peak 1601 (3.26, 8.04, 126.45 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 3.0, residual support = 10.3: HB2 TYR 86 - HN ASP- 87 3.76 +/- 0.53 100.000% *100.0000% (0.25 3.00 10.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1602 (3.08, 8.04, 126.45 ppm): 4 chemical-shift based assignments, quality = 0.697, support = 0.0155, residual support = 0.0155: HB2 PHE 92 - HN ASP- 87 9.66 +/- 0.70 71.681% * 36.5141% (0.90 0.02 0.02) = 77.708% kept HB2 PHE 9 - HN ASP- 87 12.88 +/- 0.78 14.095% * 34.0077% (0.84 0.02 0.02) = 14.231% QB PHE 32 - HN ASP- 87 13.15 +/- 0.99 11.741% * 21.4208% (0.53 0.02 0.02) = 7.467% HB3 TRP 67 - HN ASP- 87 16.94 +/- 0.82 2.484% * 8.0574% (0.20 0.02 0.02) = 0.594% Distance limit 5.50 A violated in 20 structures by 4.16 A, eliminated. Peak unassigned. Peak 1603 (2.59, 8.04, 126.45 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 MET 10 - HN ASP- 87 13.28 +/- 0.92 21.759% * 21.7558% (0.95 0.02 0.02) = 44.344% HB2 ASP- 41 - HN ASP- 87 10.77 +/- 1.01 69.723% * 6.3945% (0.28 0.02 0.02) = 41.763% HG2 MET 1 - HN ASP- 87 19.69 +/- 2.19 2.596% * 22.1953% (0.97 0.02 0.02) = 5.396% HD3 PRO 35 - HN ASP- 87 19.07 +/- 1.15 2.400% * 14.8779% (0.65 0.02 0.02) = 3.344% HA VAL 71 - HN ASP- 87 18.85 +/- 0.67 2.478% * 13.0208% (0.57 0.02 0.02) = 3.022% HB3 ASN 100 - HN ASP- 87 21.79 +/- 0.61 1.045% * 21.7558% (0.95 0.02 0.02) = 2.130% Peak unassigned. Peak 1604 (0.50, 8.04, 126.45 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.58, residual support = 2.58: QG2 VAL 7 - HN ASP- 87 4.40 +/- 0.92 99.319% * 99.7217% (0.95 2.58 2.58) = 99.998% kept QG2 ILE 95 - HN ASP- 87 11.16 +/- 0.34 0.681% * 0.2783% (0.34 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 1605 (8.69, 8.08, 119.55 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 0.0106, residual support = 0.0106: HN GLY 98 - HN ASP- 89 23.76 +/- 0.44 22.590% * 51.4744% (0.98 0.02 0.02) = 52.834% kept HN LYS+ 56 - HN ASP- 89 19.69 +/- 0.87 68.989% * 10.3925% (0.20 0.02 0.02) = 32.576% HN ASP- 78 - HN ASP- 89 27.97 +/- 0.42 8.421% * 38.1331% (0.73 0.02 0.02) = 14.590% Distance limit 5.50 A violated in 20 structures by 18.26 A, eliminated. Peak unassigned. Peak 1606 (8.47, 8.08, 119.55 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.57, residual support = 20.4: T HN THR 91 - HN ASP- 89 4.99 +/- 0.27 99.900% * 99.2801% (0.84 5.57 20.38) = 100.000% kept T HN SER 46 - HN ASP- 89 16.94 +/- 1.26 0.077% * 0.3939% (0.92 0.02 0.02) = 0.000% T HN GLU- 23 - HN ASP- 89 20.27 +/- 0.79 0.023% * 0.3261% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1607 (6.42, 8.08, 119.55 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN GLU- 77 - HN ASP- 89 25.80 +/- 0.40 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 20.30 A, eliminated. Peak unassigned. Peak 1608 (6.19, 8.08, 119.55 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 0.02, residual support = 0.02: HA GLN 8 - HN ASP- 89 9.28 +/- 0.86 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 1609 (5.25, 8.08, 119.55 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.25, residual support = 37.8: HA ARG+ 90 - HN ASP- 89 4.95 +/- 0.42 98.368% * 98.9175% (0.90 4.25 37.81) = 99.995% kept HA THR 39 - HN ASP- 89 11.24 +/- 0.41 0.804% * 0.5088% (0.98 0.02 0.02) = 0.004% HA TYR 93 - HN ASP- 89 11.50 +/- 0.32 0.729% * 0.1294% (0.25 0.02 0.02) = 0.001% HA VAL 52 - HN ASP- 89 16.66 +/- 0.39 0.074% * 0.1294% (0.25 0.02 0.02) = 0.000% HA PHE 62 - HN ASP- 89 19.89 +/- 0.90 0.024% * 0.3148% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1610 (4.89, 8.08, 119.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.38, residual support = 39.1: O HA ASP- 89 - HN ASP- 89 2.74 +/- 0.12 99.999% * 98.4800% (0.38 4.38 39.08) = 100.000% kept HA TYR 97 - HN ASP- 89 21.61 +/- 0.38 0.000% * 1.1870% (0.99 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 89 27.07 +/- 0.55 0.000% * 0.3330% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1611 (4.39, 8.08, 119.55 ppm): 3 chemical-shift based assignments, quality = 0.77, support = 0.0192, residual support = 0.0192: HA ASN 29 - HN ASP- 89 13.15 +/- 1.28 81.107% * 72.0604% (0.80 0.02 0.02) = 96.131% kept HA1 GLY 47 - HN ASP- 89 17.85 +/- 1.46 17.461% * 12.1792% (0.14 0.02 0.02) = 3.498% HA1 GLY 98 - HN ASP- 89 25.99 +/- 0.43 1.432% * 15.7605% (0.18 0.02 0.02) = 0.371% Distance limit 5.50 A violated in 20 structures by 7.65 A, eliminated. Peak unassigned. Peak 1612 (3.90, 8.08, 119.55 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.21, residual support = 20.4: HB THR 91 - HN ASP- 89 5.20 +/- 0.43 96.084% * 95.3384% (0.49 2.21 20.38) = 99.963% kept HA2 GLY 5 - HN ASP- 89 9.66 +/- 1.33 3.701% * 0.8614% (0.49 0.02 0.02) = 0.035% HA1 GLY 27 - HN ASP- 89 16.50 +/- 1.37 0.128% * 0.9310% (0.53 0.02 0.02) = 0.001% QD PRO 12 - HN ASP- 89 18.73 +/- 0.75 0.051% * 0.9310% (0.53 0.02 0.02) = 0.001% HB2 SER 21 - HN ASP- 89 22.46 +/- 0.87 0.017% * 1.1448% (0.65 0.02 0.02) = 0.000% HA VAL 65 - HN ASP- 89 21.98 +/- 0.48 0.018% * 0.7934% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.04 A, kept. Peak 1613 (2.96, 8.08, 119.55 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 4.51, residual support = 39.0: O HB2 ASP- 89 - HN ASP- 89 2.63 +/- 0.49 86.554% * 96.5440% (0.57 4.51 39.08) = 99.891% kept HD3 ARG+ 88 - HN ASP- 89 4.87 +/- 1.13 13.420% * 0.6781% (0.90 0.02 19.72) = 0.109% HB3 PHE 9 - HN ASP- 89 12.26 +/- 1.00 0.017% * 0.2102% (0.28 0.02 0.02) = 0.000% QE LYS+ 11 - HN ASP- 89 14.30 +/- 0.79 0.006% * 0.3390% (0.45 0.02 0.02) = 0.000% QE LYS+ 55 - HN ASP- 89 16.35 +/- 0.73 0.002% * 0.4891% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 48 - HN ASP- 89 18.95 +/- 0.82 0.001% * 0.6559% (0.87 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN ASP- 89 21.92 +/- 1.70 0.000% * 0.4891% (0.65 0.02 0.02) = 0.000% QE LYS+ 17 - HN ASP- 89 20.25 +/- 1.12 0.001% * 0.3108% (0.41 0.02 0.02) = 0.000% QE LYS+ 72 - HN ASP- 89 23.24 +/- 0.41 0.000% * 0.2838% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1614 (2.38, 8.08, 119.55 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.51, residual support = 39.1: O HB3 ASP- 89 - HN ASP- 89 3.57 +/- 0.41 99.755% * 98.7726% (0.99 4.51 39.08) = 99.999% kept HB2 GLN 8 - HN ASP- 89 11.02 +/- 0.87 0.178% * 0.3538% (0.80 0.02 0.02) = 0.001% QG PRO 35 - HN ASP- 89 13.73 +/- 1.02 0.050% * 0.1507% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 56 - HN ASP- 89 17.33 +/- 1.89 0.016% * 0.3691% (0.84 0.02 0.02) = 0.000% HG3 GLU- 68 - HN ASP- 89 24.06 +/- 0.48 0.001% * 0.3538% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1615 (2.06, 8.08, 119.55 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.08, residual support = 19.7: QB ARG+ 88 - HN ASP- 89 3.15 +/- 0.51 99.943% * 98.6409% (0.87 5.08 19.72) = 100.000% kept HG3 GLN 83 - HN ASP- 89 14.35 +/- 0.84 0.018% * 0.3740% (0.84 0.02 0.02) = 0.000% HG2 MET 54 - HN ASP- 89 15.25 +/- 1.31 0.016% * 0.2356% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 11 - HN ASP- 89 18.43 +/- 0.76 0.004% * 0.4389% (0.98 0.02 0.02) = 0.000% HB3 PRO 37 - HN ASP- 89 14.78 +/- 0.72 0.016% * 0.1117% (0.25 0.02 0.02) = 0.000% QG PRO 12 - HN ASP- 89 20.73 +/- 0.74 0.002% * 0.0606% (0.14 0.02 0.02) = 0.000% HB2 GLU- 16 - HN ASP- 89 28.80 +/- 1.05 0.000% * 0.1382% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (1.35, 8.08, 119.55 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.94, residual support = 19.7: HG2 ARG+ 88 - HN ASP- 89 5.01 +/- 0.51 99.614% * 97.4260% (0.57 4.94 19.72) = 99.998% kept QB ALA 34 - HN ASP- 89 14.64 +/- 0.78 0.189% * 0.4783% (0.69 0.02 0.02) = 0.001% HG LEU 63 - HN ASP- 89 16.05 +/- 1.15 0.112% * 0.3122% (0.45 0.02 0.02) = 0.000% QG LYS+ 55 - HN ASP- 89 18.55 +/- 0.75 0.045% * 0.6901% (0.99 0.02 0.02) = 0.000% QG LYS+ 60 - HN ASP- 89 21.20 +/- 1.26 0.021% * 0.3942% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 17 - HN ASP- 89 23.37 +/- 1.01 0.012% * 0.5056% (0.73 0.02 0.02) = 0.000% HG12 ILE 14 - HN ASP- 89 25.77 +/- 1.48 0.007% * 0.1936% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1617 (0.31, 8.08, 119.55 ppm): 4 chemical-shift based assignments, quality = 0.754, support = 0.0197, residual support = 0.0197: QG1 VAL 7 - HN ASP- 89 5.38 +/- 0.85 98.634% * 24.7803% (0.76 0.02 0.02) = 98.693% kept QD1 LEU 63 - HN ASP- 89 12.97 +/- 0.50 0.631% * 29.0800% (0.90 0.02 0.02) = 0.741% QD1 ILE 24 - HN ASP- 89 13.07 +/- 0.88 0.611% * 17.0597% (0.53 0.02 0.02) = 0.421% QG1 VAL 71 - HN ASP- 89 17.12 +/- 0.45 0.124% * 29.0800% (0.90 0.02 0.02) = 0.145% Distance limit 5.50 A violated in 12 structures by 0.29 A, eliminated. Peak unassigned. Peak 1618 (8.08, 9.26, 122.00 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.67, residual support = 37.8: T HN ASP- 89 - HN ARG+ 90 3.98 +/- 0.47 99.810% * 99.3924% (0.99 6.67 37.81) = 100.000% kept HN MET 54 - HN ARG+ 90 12.06 +/- 0.46 0.162% * 0.1946% (0.65 0.02 0.02) = 0.000% HN LEU 22 - HN ARG+ 90 17.89 +/- 0.37 0.015% * 0.3001% (1.00 0.02 0.02) = 0.000% HN ARG+ 48 - HN ARG+ 90 18.19 +/- 0.65 0.013% * 0.1129% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1619 (8.48, 9.26, 122.00 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 8.14, residual support = 42.8: T HN THR 91 - HN ARG+ 90 3.72 +/- 0.20 99.981% * 99.4846% (0.41 8.14 42.77) = 100.000% kept HN SER 46 - HN ARG+ 90 16.73 +/- 0.94 0.013% * 0.3127% (0.53 0.02 0.02) = 0.000% HN GLU- 23 - HN ARG+ 90 19.18 +/- 0.38 0.006% * 0.2027% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1620 (8.08, 8.46, 118.64 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 5.57, residual support = 20.4: T HN ASP- 89 - HN THR 91 4.99 +/- 0.27 98.643% * 99.2737% (0.99 5.57 20.38) = 99.997% kept HN MET 54 - HN THR 91 10.57 +/- 0.41 1.145% * 0.2326% (0.65 0.02 0.02) = 0.003% T HN LEU 22 - HN THR 91 15.05 +/- 0.36 0.137% * 0.3587% (1.00 0.02 0.02) = 0.001% HN ARG+ 48 - HN THR 91 16.67 +/- 0.55 0.076% * 0.1349% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1621 (9.28, 8.46, 118.64 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 8.14, residual support = 42.8: T HN ARG+ 90 - HN THR 91 3.72 +/- 0.20 98.646% * 97.5064% (0.18 8.14 42.77) = 99.982% kept HN LEU 43 - HN THR 91 7.81 +/- 0.24 1.249% * 1.3673% (1.00 0.02 7.43) = 0.018% HN GLN 83 - HN THR 91 12.63 +/- 0.29 0.069% * 0.6130% (0.45 0.02 0.02) = 0.000% HN LYS+ 55 - HN THR 91 14.10 +/- 0.50 0.035% * 0.5132% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1622 (6.70, 6.99, 117.04 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 0.02, residual support = 0.02: QE TYR 31 - HE ARG+ 90 6.06 +/- 1.16 99.982% * 28.9965% (0.34 0.02 0.02) = 99.956% kept HD22 ASN 75 - HE ARG+ 90 27.16 +/- 1.22 0.018% * 71.0035% (0.84 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 17 structures by 0.82 A, eliminated. Peak unassigned. Peak 1623 (6.53, 6.99, 117.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1624 (3.41, 6.99, 117.04 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.0, residual support = 123.8: O HD2 ARG+ 90 - HE ARG+ 90 2.66 +/- 0.28 99.940% * 98.8357% (0.95 4.00 123.83) = 100.000% kept HA ILE 24 - HE ARG+ 90 11.94 +/- 0.79 0.015% * 0.5178% (0.99 0.02 0.02) = 0.000% QD ARG+ 53 - HE ARG+ 90 10.70 +/- 1.53 0.037% * 0.0915% (0.18 0.02 0.02) = 0.000% HB2 TRP 50 - HE ARG+ 90 15.53 +/- 0.69 0.003% * 0.3589% (0.69 0.02 0.02) = 0.000% HB2 TRP 67 - HE ARG+ 90 14.50 +/- 1.13 0.005% * 0.1961% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1625 (3.19, 6.99, 117.04 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.0, residual support = 123.8: O HD3 ARG+ 90 - HE ARG+ 90 2.62 +/- 0.24 98.816% * 97.9832% (0.45 4.00 123.83) = 99.998% kept HD2 ARG+ 88 - HE ARG+ 90 6.07 +/- 0.95 1.183% * 0.1686% (0.15 0.02 0.02) = 0.002% HB2 ASN 69 - HE ARG+ 90 19.38 +/- 1.09 0.001% * 1.0547% (0.97 0.02 0.02) = 0.000% HB3 SER 18 - HE ARG+ 90 20.58 +/- 0.90 0.001% * 0.7936% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1626 (2.50, 6.99, 117.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.38, residual support = 123.8: HB2 ARG+ 90 - HE ARG+ 90 4.42 +/- 0.39 98.971% * 99.0543% (1.00 4.38 123.83) = 99.998% kept HB3 ASP- 41 - HE ARG+ 90 9.84 +/- 0.63 0.933% * 0.1396% (0.31 0.02 0.02) = 0.001% QB PHE 62 - HE ARG+ 90 14.79 +/- 0.84 0.084% * 0.4175% (0.92 0.02 0.02) = 0.000% HG2 GLU- 68 - HE ARG+ 90 21.78 +/- 0.78 0.008% * 0.2027% (0.45 0.02 0.02) = 0.000% HB3 ASN 75 - HE ARG+ 90 24.54 +/- 0.91 0.004% * 0.1859% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1627 (1.82, 6.99, 117.04 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.05, residual support = 123.8: HB3 ARG+ 90 - HE ARG+ 90 4.27 +/- 0.25 96.159% * 97.6161% (0.69 5.05 123.83) = 99.989% kept HG3 PRO 33 - HE ARG+ 90 8.68 +/- 0.78 1.606% * 0.1920% (0.34 0.02 0.02) = 0.003% HD3 PRO 25 - HE ARG+ 90 10.60 +/- 1.01 0.475% * 0.5579% (0.99 0.02 0.02) = 0.003% HB ILE 24 - HE ARG+ 90 10.60 +/- 0.82 0.454% * 0.4702% (0.84 0.02 0.02) = 0.002% HB3 PRO 33 - HE ARG+ 90 9.90 +/- 0.65 0.679% * 0.1114% (0.20 0.02 0.02) = 0.001% HG2 ARG+ 53 - HE ARG+ 90 11.88 +/- 1.04 0.254% * 0.2524% (0.45 0.02 0.02) = 0.001% QE MET 10 - HE ARG+ 90 13.51 +/- 0.65 0.101% * 0.4702% (0.84 0.02 0.02) = 0.001% HG LEU 42 - HE ARG+ 90 12.14 +/- 0.82 0.200% * 0.2314% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 11 - HE ARG+ 90 14.41 +/- 1.10 0.072% * 0.0986% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1628 (1.60, 6.99, 117.04 ppm): 5 chemical-shift based assignments, quality = 0.617, support = 0.0126, residual support = 0.0126: HG LEU 43 - HE ARG+ 90 11.46 +/- 0.98 52.380% * 25.9165% (0.98 0.02 0.02) = 62.946% kept QB LEU 26 - HE ARG+ 90 12.35 +/- 0.56 34.199% * 13.9107% (0.53 0.02 0.02) = 22.059% HB VAL 94 - HE ARG+ 90 14.93 +/- 0.65 10.450% * 26.4401% (1.00 0.02 0.02) = 12.812% HB ILE 96 - HE ARG+ 90 21.06 +/- 0.52 1.326% * 26.3814% (1.00 0.02 0.02) = 1.622% QG LYS+ 80 - HE ARG+ 90 20.42 +/- 0.91 1.645% * 7.3513% (0.28 0.02 0.02) = 0.561% Distance limit 5.50 A violated in 20 structures by 5.96 A, eliminated. Peak unassigned. Peak 1629 (0.99, 6.99, 117.04 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 1.56, residual support = 8.23: QD1 ILE 38 - HE ARG+ 90 4.37 +/- 0.45 67.622% * 95.7275% (1.00 1.57 8.28) = 99.482% kept QG1 VAL 40 - HE ARG+ 90 5.29 +/- 0.60 26.427% * 1.1815% (0.97 0.02 0.02) = 0.480% QG2 THR 91 - HE ARG+ 90 6.81 +/- 0.31 5.092% * 0.3779% (0.31 0.02 42.77) = 0.030% QG2 ILE 85 - HE ARG+ 90 9.55 +/- 0.54 0.694% * 0.5959% (0.49 0.02 0.02) = 0.006% QG2 THR 64 - HE ARG+ 90 12.24 +/- 0.80 0.154% * 0.9356% (0.76 0.02 0.02) = 0.002% HG LEU 76 - HE ARG+ 90 19.03 +/- 1.21 0.011% * 1.1815% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1630 (4.87, 9.26, 122.00 ppm): 2 chemical-shift based assignments, quality = 0.213, support = 0.0104, residual support = 0.0104: HA TYR 97 - HN ARG+ 90 22.74 +/- 0.28 72.240% * 29.3178% (0.41 0.02 0.02) = 51.910% kept HA ASP- 78 - HN ARG+ 90 26.68 +/- 0.35 27.760% * 70.6822% (0.99 0.02 0.02) = 48.090% Distance limit 5.50 A violated in 20 structures by 17.24 A, eliminated. Peak unassigned. Peak 1631 (3.92, 9.26, 122.00 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.39, residual support = 42.8: HB THR 91 - HN ARG+ 90 4.36 +/- 0.56 99.571% * 99.0354% (0.97 4.39 42.77) = 99.999% kept HA2 GLY 5 - HN ARG+ 90 12.91 +/- 1.53 0.240% * 0.4507% (0.97 0.02 0.02) = 0.001% HA1 GLY 27 - HN ARG+ 90 17.07 +/- 0.44 0.035% * 0.4418% (0.95 0.02 0.02) = 0.000% HB THR 51 - HN ARG+ 90 13.47 +/- 0.32 0.154% * 0.0721% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1632 (3.13, 9.26, 122.00 ppm): 5 chemical-shift based assignments, quality = 0.912, support = 0.0198, residual support = 0.0198: HB3 TYR 86 - HN ARG+ 90 7.01 +/- 1.55 97.399% * 24.1678% (0.92 0.02 0.02) = 98.790% kept HD2 ARG+ 48 - HN ARG+ 90 18.77 +/- 0.44 0.619% * 25.6622% (0.98 0.02 0.02) = 0.666% HB3 TRP 67 - HN ARG+ 90 15.74 +/- 0.53 1.735% * 4.0395% (0.15 0.02 0.02) = 0.294% HB2 PHE 13 - HN ARG+ 90 23.57 +/- 1.49 0.162% * 26.1225% (1.00 0.02 0.02) = 0.178% QB HIS 99 - HN ARG+ 90 25.59 +/- 0.58 0.085% * 20.0080% (0.76 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 16 structures by 1.53 A, eliminated. Peak unassigned. Peak 1633 (2.95, 9.26, 122.00 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 5.06, residual support = 37.8: HB2 ASP- 89 - HN ARG+ 90 2.53 +/- 0.66 99.327% * 97.7277% (0.95 5.06 37.81) = 99.997% kept HD3 ARG+ 88 - HN ARG+ 90 7.45 +/- 1.30 0.640% * 0.3942% (0.97 0.02 0.02) = 0.003% QE LYS+ 55 - HN ARG+ 90 13.65 +/- 0.45 0.009% * 0.4004% (0.98 0.02 0.02) = 0.000% HB3 PHE 9 - HN ARG+ 90 13.17 +/- 0.41 0.012% * 0.2806% (0.69 0.02 0.02) = 0.000% HD3 ARG+ 48 - HN ARG+ 90 17.13 +/- 0.46 0.002% * 0.4004% (0.98 0.02 0.02) = 0.000% QE LYS+ 11 - HN ARG+ 90 14.32 +/- 0.59 0.008% * 0.0553% (0.14 0.02 0.02) = 0.000% QE LYS+ 17 - HN ARG+ 90 19.54 +/- 0.97 0.001% * 0.3412% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN ARG+ 90 21.19 +/- 1.23 0.001% * 0.4004% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1634 (2.39, 9.26, 122.00 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.06, residual support = 37.8: HB3 ASP- 89 - HN ARG+ 90 1.83 +/- 0.18 99.999% * 99.1639% (0.80 5.06 37.81) = 100.000% kept HB2 GLN 8 - HN ARG+ 90 13.07 +/- 0.39 0.001% * 0.4853% (0.99 0.02 0.02) = 0.000% HE3 LYS+ 56 - HN ARG+ 90 15.04 +/- 1.03 0.000% * 0.1838% (0.38 0.02 0.02) = 0.000% HG3 GLU- 68 - HN ARG+ 90 21.73 +/- 0.46 0.000% * 0.1670% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1635 (1.83, 9.26, 122.00 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 6.6, residual support = 123.8: O HB3 ARG+ 90 - HN ARG+ 90 2.60 +/- 0.21 99.943% * 98.3983% (0.99 6.60 123.83) = 100.000% kept HG3 PRO 33 - HN ARG+ 90 11.21 +/- 0.29 0.017% * 0.2298% (0.76 0.02 0.02) = 0.000% QB MET 54 - HN ARG+ 90 11.27 +/- 1.01 0.019% * 0.1128% (0.38 0.02 0.02) = 0.000% HB3 PRO 33 - HN ARG+ 90 12.10 +/- 0.34 0.011% * 0.1702% (0.57 0.02 0.02) = 0.000% HB ILE 24 - HN ARG+ 90 14.57 +/- 0.37 0.004% * 0.2980% (0.99 0.02 0.02) = 0.000% HD3 PRO 25 - HN ARG+ 90 14.85 +/- 0.79 0.003% * 0.2511% (0.84 0.02 0.02) = 0.000% QE MET 10 - HN ARG+ 90 15.56 +/- 0.67 0.002% * 0.2980% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 11 - HN ARG+ 90 17.80 +/- 1.17 0.001% * 0.1582% (0.53 0.02 0.02) = 0.000% QB LYS+ 72 - HN ARG+ 90 21.57 +/- 0.31 0.000% * 0.0836% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1636 (1.58, 9.26, 122.00 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 6.71, residual support = 123.8: QG ARG+ 90 - HN ARG+ 90 3.93 +/- 0.56 99.314% * 98.9071% (0.80 6.71 123.83) = 99.999% kept HG LEU 43 - HN ARG+ 90 9.81 +/- 0.59 0.528% * 0.0820% (0.22 0.02 0.02) = 0.000% QB LEU 26 - HN ARG+ 90 16.34 +/- 0.38 0.024% * 0.3399% (0.92 0.02 0.02) = 0.000% HG12 ILE 85 - HN ARG+ 90 13.29 +/- 0.60 0.092% * 0.0645% (0.18 0.02 0.02) = 0.000% HB VAL 94 - HN ARG+ 90 15.50 +/- 0.71 0.034% * 0.1136% (0.31 0.02 0.02) = 0.000% QG LYS+ 80 - HN ARG+ 90 22.08 +/- 0.62 0.004% * 0.3674% (1.00 0.02 0.02) = 0.000% HB ILE 96 - HN ARG+ 90 22.01 +/- 0.42 0.004% * 0.1256% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1637 (1.03, 9.26, 122.00 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 3.5, residual support = 42.8: QG2 THR 91 - HN ARG+ 90 5.36 +/- 0.17 99.450% * 97.8869% (0.34 3.50 42.77) = 99.995% kept HG13 ILE 85 - HN ARG+ 90 13.57 +/- 0.63 0.395% * 0.7989% (0.49 0.02 0.02) = 0.003% HG2 LYS+ 56 - HN ARG+ 90 15.92 +/- 1.08 0.155% * 1.3142% (0.80 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 1638 (3.13, 8.08, 119.55 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 0.0199, residual support = 0.0199: HB3 TYR 86 - HN ASP- 89 5.28 +/- 1.56 99.426% * 24.1678% (0.92 0.02 0.02) = 99.681% kept HD2 ARG+ 48 - HN ASP- 89 20.59 +/- 0.83 0.170% * 25.6622% (0.98 0.02 0.02) = 0.181% HB2 PHE 13 - HN ASP- 89 23.95 +/- 1.42 0.052% * 26.1225% (1.00 0.02 0.02) = 0.056% HB3 TRP 67 - HN ASP- 89 17.79 +/- 0.80 0.318% * 4.0395% (0.15 0.02 0.02) = 0.053% QB HIS 99 - HN ASP- 89 24.95 +/- 0.41 0.034% * 20.0080% (0.76 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 4 structures by 0.48 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1639 (6.41, 8.46, 118.64 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: HN GLU- 77 - HN THR 91 21.74 +/- 0.31 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 16.24 A, eliminated. Peak unassigned. Peak 1640 (6.06, 8.46, 118.64 ppm): 2 chemical-shift based assignments, quality = 0.21, support = 0.0189, residual support = 0.0189: QD PHE 9 - HN THR 91 7.93 +/- 0.44 93.580% * 52.9410% (0.22 0.02 0.02) = 94.252% kept HZ3 TRP 67 - HN THR 91 12.49 +/- 0.46 6.420% * 47.0590% (0.20 0.02 0.02) = 5.748% Distance limit 5.50 A violated in 20 structures by 2.43 A, eliminated. Peak unassigned. Peak 1641 (5.24, 8.46, 118.64 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.96, residual support = 42.8: O HA ARG+ 90 - HN THR 91 2.35 +/- 0.03 99.859% * 99.6378% (0.97 5.96 42.77) = 100.000% kept HA THR 39 - HN THR 91 8.40 +/- 0.32 0.049% * 0.2243% (0.65 0.02 0.02) = 0.000% HA PHE 32 - HN THR 91 7.57 +/- 0.21 0.091% * 0.0607% (0.18 0.02 0.02) = 0.000% HA PHE 62 - HN THR 91 15.54 +/- 0.41 0.001% * 0.0772% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1642 (5.38, 8.46, 118.64 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 3.76, residual support = 35.6: O HA THR 91 - HN THR 91 2.89 +/- 0.01 99.464% * 99.5129% (0.49 3.76 35.56) = 99.997% kept HA LEU 42 - HN THR 91 6.92 +/- 0.20 0.536% * 0.4871% (0.45 0.02 5.47) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1643 (4.85, 8.46, 118.64 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HA ASP- 78 - HN THR 91 23.05 +/- 0.39 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 17.55 A, eliminated. Peak unassigned. Peak 1644 (2.96, 8.46, 118.64 ppm): 9 chemical-shift based assignments, quality = 0.565, support = 3.61, residual support = 20.3: HB2 ASP- 89 - HN THR 91 4.72 +/- 0.34 86.045% * 95.7275% (0.57 3.62 20.38) = 99.869% kept HD3 ARG+ 88 - HN THR 91 8.11 +/- 1.73 12.124% * 0.8383% (0.90 0.02 0.02) = 0.123% HB3 PHE 9 - HN THR 91 10.07 +/- 0.46 0.957% * 0.2599% (0.28 0.02 0.02) = 0.003% QE LYS+ 11 - HN THR 91 11.18 +/- 0.58 0.515% * 0.4191% (0.45 0.02 0.02) = 0.003% QE LYS+ 55 - HN THR 91 12.90 +/- 0.49 0.203% * 0.6047% (0.65 0.02 0.02) = 0.001% HD3 ARG+ 48 - HN THR 91 15.57 +/- 0.37 0.066% * 0.8108% (0.87 0.02 0.02) = 0.001% QE LYS+ 17 - HN THR 91 16.49 +/- 1.03 0.049% * 0.3843% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN THR 91 18.82 +/- 1.31 0.024% * 0.6047% (0.65 0.02 0.02) = 0.000% QE LYS+ 72 - HN THR 91 19.18 +/- 0.32 0.019% * 0.3508% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1645 (2.56, 8.46, 118.64 ppm): 7 chemical-shift based assignments, quality = 0.519, support = 0.0116, residual support = 0.0116: HE2 LYS+ 56 - HN THR 91 13.09 +/- 0.53 34.600% * 22.9478% (0.90 0.02 0.02) = 57.893% kept HD3 PRO 35 - HN THR 91 14.34 +/- 0.22 19.897% * 10.5194% (0.41 0.02 0.02) = 15.261% HG3 MET 10 - HN THR 91 13.36 +/- 0.76 31.014% * 3.9481% (0.15 0.02 0.02) = 8.928% HG3 MET 1 - HN THR 91 18.65 +/- 2.29 5.525% * 16.5528% (0.65 0.02 0.02) = 6.668% HB3 PHE 13 - HN THR 91 19.76 +/- 1.35 3.130% * 25.5309% (1.00 0.02 0.02) = 5.827% HB3 TYR 81 - HN THR 91 18.69 +/- 0.40 4.073% * 16.5528% (0.65 0.02 0.02) = 4.916% HB3 ASN 100 - HN THR 91 21.52 +/- 0.49 1.761% * 3.9481% (0.15 0.02 0.02) = 0.507% Distance limit 5.50 A violated in 20 structures by 7.59 A, eliminated. Peak unassigned. Peak 1646 (2.40, 8.46, 118.64 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.62, residual support = 20.4: HB3 ASP- 89 - HN THR 91 4.94 +/- 0.45 98.089% * 97.9607% (0.38 3.62 20.38) = 99.982% kept HB2 GLN 8 - HN THR 91 10.19 +/- 0.43 1.441% * 0.9912% (0.69 0.02 0.02) = 0.015% HB2 PRO 37 - HN THR 91 12.74 +/- 0.40 0.382% * 0.6469% (0.45 0.02 0.02) = 0.003% HA PHE 70 - HN THR 91 16.18 +/- 0.20 0.088% * 0.4012% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1647 (1.84, 8.46, 118.64 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 6.33, residual support = 42.8: HB3 ARG+ 90 - HN THR 91 4.71 +/- 0.07 95.846% * 97.6345% (0.80 6.33 42.77) = 99.986% kept QB MET 54 - HN THR 91 9.45 +/- 0.83 1.703% * 0.3218% (0.84 0.02 0.02) = 0.006% HG3 PRO 33 - HN THR 91 10.32 +/- 0.34 0.897% * 0.3844% (1.00 0.02 0.02) = 0.004% HB3 PRO 33 - HN THR 91 11.97 +/- 0.33 0.364% * 0.3718% (0.97 0.02 0.02) = 0.001% HB ILE 24 - HN THR 91 11.93 +/- 0.34 0.371% * 0.2493% (0.65 0.02 0.02) = 0.001% QE MET 10 - HN THR 91 12.78 +/- 0.68 0.257% * 0.2493% (0.65 0.02 0.02) = 0.001% HD3 PRO 25 - HN THR 91 11.92 +/- 0.76 0.396% * 0.1446% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 11 - HN THR 91 14.26 +/- 1.21 0.144% * 0.3645% (0.95 0.02 0.02) = 0.001% QB LYS+ 72 - HN THR 91 19.11 +/- 0.26 0.022% * 0.2798% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1648 (1.58, 8.46, 118.64 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 6.4, residual support = 42.8: QG ARG+ 90 - HN THR 91 4.42 +/- 0.35 94.801% * 98.8557% (0.80 6.41 42.77) = 99.995% kept HG LEU 43 - HN THR 91 7.95 +/- 0.84 4.113% * 0.0858% (0.22 0.02 7.43) = 0.004% HG12 ILE 85 - HN THR 91 10.08 +/- 0.47 0.735% * 0.0675% (0.18 0.02 0.02) = 0.001% HB VAL 94 - HN THR 91 12.25 +/- 0.63 0.243% * 0.1190% (0.31 0.02 0.02) = 0.000% QB LEU 26 - HN THR 91 14.85 +/- 0.35 0.072% * 0.3559% (0.92 0.02 0.02) = 0.000% QG LYS+ 80 - HN THR 91 18.86 +/- 0.61 0.017% * 0.3846% (1.00 0.02 0.02) = 0.000% HB ILE 96 - HN THR 91 18.62 +/- 0.32 0.019% * 0.1315% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1649 (1.01, 8.46, 118.64 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.25, residual support = 35.6: QG2 THR 91 - HN THR 91 3.82 +/- 0.13 86.845% * 99.6546% (1.00 4.25 35.56) = 99.981% kept QD1 ILE 38 - HN THR 91 6.13 +/- 0.44 5.746% * 0.1599% (0.34 0.02 0.02) = 0.011% QG1 VAL 40 - HN THR 91 5.84 +/- 0.40 7.398% * 0.0927% (0.20 0.02 0.02) = 0.008% HG LEU 76 - HN THR 91 16.98 +/- 0.72 0.012% * 0.0927% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1650 (8.56, 9.57, 122.83 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.26, residual support = 64.3: T HN VAL 94 - HN TYR 93 4.35 +/- 0.07 88.128% * 99.4990% (0.97 6.27 64.33) = 99.963% kept HN PHE 9 - HN TYR 93 6.15 +/- 0.38 11.785% * 0.2749% (0.84 0.02 0.10) = 0.037% HN ASP- 73 - HN TYR 93 13.81 +/- 0.32 0.087% * 0.2261% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1651 (6.80, 9.57, 122.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.33, residual support = 59.9: QD TYR 93 - HN TYR 93 3.88 +/- 0.10 99.257% * 99.4907% (0.73 5.33 59.88) = 99.996% kept HH2 TRP 67 - HN TYR 93 8.84 +/- 0.34 0.743% * 0.5093% (0.99 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1652 (5.43, 9.57, 122.83 ppm): 2 chemical-shift based assignments, quality = 0.714, support = 0.0159, residual support = 0.0159: HA THR 51 - HN TYR 93 9.90 +/- 0.31 81.195% * 47.5021% (0.90 0.02 0.02) = 79.620% kept HA MET 54 - HN TYR 93 12.67 +/- 0.35 18.805% * 52.4979% (0.99 0.02 0.02) = 20.380% Distance limit 5.50 A violated in 20 structures by 4.40 A, eliminated. Peak unassigned. Peak 1653 (5.30, 9.57, 122.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1654 (3.02, 9.57, 122.83 ppm): 5 chemical-shift based assignments, quality = 0.736, support = 0.0148, residual support = 0.0148: HA ARG+ 88 - HN TYR 93 10.45 +/- 0.47 62.425% * 27.7085% (0.99 0.02 0.02) = 74.221% kept HB2 TYR 97 - HN TYR 93 12.58 +/- 0.34 20.578% * 13.6076% (0.49 0.02 0.02) = 12.016% HB3 ASN 69 - HN TYR 93 14.77 +/- 0.63 8.101% * 22.3853% (0.80 0.02 0.02) = 7.781% HE2 LYS+ 60 - HN TYR 93 18.01 +/- 2.19 3.007% * 25.8065% (0.92 0.02 0.02) = 3.330% QE LYS+ 20 - HN TYR 93 15.61 +/- 0.55 5.889% * 10.4921% (0.38 0.02 0.02) = 2.651% Distance limit 5.50 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 1655 (2.82, 9.57, 122.83 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 5.86, residual support = 24.2: HB3 PHE 92 - HN TYR 93 3.28 +/- 0.23 99.820% * 98.4744% (0.41 5.86 24.18) = 99.999% kept HB2 TYR 31 - HN TYR 93 10.62 +/- 0.87 0.101% * 0.8170% (1.00 0.02 0.02) = 0.001% HB2 PHE 28 - HN TYR 93 10.99 +/- 0.40 0.078% * 0.7087% (0.87 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1656 (2.13, 9.57, 122.83 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 2.24, residual support = 19.1: HB ILE 85 - HN TYR 93 5.29 +/- 0.37 74.827% * 96.0856% (0.90 2.25 19.11) = 99.783% kept QG GLN 8 - HN TYR 93 7.51 +/- 0.77 11.987% * 0.8792% (0.92 0.02 0.02) = 0.146% HB2 LEU 82 - HN TYR 93 7.56 +/- 0.40 9.365% * 0.2648% (0.28 0.02 0.02) = 0.034% QB MET 10 - HN TYR 93 9.16 +/- 0.37 2.963% * 0.6162% (0.65 0.02 0.02) = 0.025% HB2 ASN 74 - HN TYR 93 11.42 +/- 0.52 0.807% * 0.9010% (0.95 0.02 0.02) = 0.010% HB3 MET 101 - HN TYR 93 19.98 +/- 1.90 0.035% * 0.8262% (0.87 0.02 0.02) = 0.000% HB2 GLU- 59 - HN TYR 93 21.76 +/- 0.46 0.016% * 0.4270% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.07 A, kept. Peak 1657 (1.82, 9.57, 122.83 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.41, residual support = 27.0: HG LEU 42 - HN TYR 93 5.32 +/- 0.23 87.870% * 93.9526% (0.41 3.41 27.04) = 99.875% kept QE MET 10 - HN TYR 93 8.87 +/- 0.66 4.549% * 1.1197% (0.84 0.02 0.02) = 0.062% HD3 PRO 25 - HN TYR 93 10.70 +/- 0.51 1.431% * 1.3287% (0.99 0.02 0.02) = 0.023% HB ILE 24 - HN TYR 93 11.36 +/- 0.22 0.955% * 1.1197% (0.84 0.02 0.02) = 0.013% HB3 ARG+ 90 - HN TYR 93 11.04 +/- 0.19 1.145% * 0.9209% (0.69 0.02 0.02) = 0.013% HB3 LYS+ 11 - HN TYR 93 10.02 +/- 1.48 3.003% * 0.2348% (0.18 0.02 0.02) = 0.009% HG2 ARG+ 53 - HN TYR 93 12.86 +/- 0.90 0.502% * 0.6010% (0.45 0.02 0.02) = 0.004% HG3 PRO 33 - HN TYR 93 13.16 +/- 0.45 0.402% * 0.4573% (0.34 0.02 0.02) = 0.002% HB3 PRO 33 - HN TYR 93 15.62 +/- 0.44 0.143% * 0.2653% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1658 (1.19, 9.57, 122.83 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.17, residual support = 27.0: HB3 LEU 42 - HN TYR 93 4.77 +/- 0.13 97.239% * 94.3256% (0.45 3.17 27.04) = 99.965% kept QG2 THR 39 - HN TYR 93 9.83 +/- 1.04 1.514% * 1.1497% (0.87 0.02 0.02) = 0.019% QE MET 54 - HN TYR 93 10.57 +/- 0.32 0.851% * 1.3137% (0.99 0.02 0.02) = 0.012% QG2 THR 4 - HN TYR 93 14.73 +/- 1.73 0.154% * 1.1071% (0.84 0.02 0.02) = 0.002% HG3 GLU- 23 - HN TYR 93 15.57 +/- 0.43 0.084% * 1.1497% (0.87 0.02 0.02) = 0.001% QG1 VAL 65 - HN TYR 93 14.83 +/- 0.35 0.110% * 0.4091% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 56 - HN TYR 93 17.24 +/- 0.98 0.048% * 0.5449% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1659 (0.64, 9.57, 122.83 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 7.01, residual support = 27.0: QD2 LEU 42 - HN TYR 93 3.41 +/- 0.32 95.744% * 99.3993% (0.69 7.01 27.04) = 99.995% kept QD1 LEU 42 - HN TYR 93 5.97 +/- 0.21 3.455% * 0.1030% (0.25 0.02 27.04) = 0.004% QD1 ILE 96 - HN TYR 93 8.02 +/- 0.62 0.675% * 0.1274% (0.31 0.02 0.02) = 0.001% HB2 LEU 22 - HN TYR 93 10.52 +/- 0.45 0.126% * 0.3703% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1660 (9.29, 8.57, 122.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.3, residual support = 31.9: T HN LEU 43 - HN VAL 94 3.76 +/- 0.19 100.000% *100.0000% (0.76 6.30 31.91) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1661 (9.60, 8.57, 122.13 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 6.26, residual support = 64.2: T HN TYR 93 - HN VAL 94 4.35 +/- 0.07 74.944% * 98.4205% (0.31 6.27 64.33) = 99.867% kept T HN ILE 85 - HN VAL 94 5.40 +/- 0.15 20.696% * 0.3820% (0.38 0.02 0.62) = 0.107% HN LEU 42 - HN VAL 94 7.23 +/- 0.25 3.609% * 0.3472% (0.34 0.02 46.25) = 0.017% HN TYR 86 - HN VAL 94 9.41 +/- 0.40 0.751% * 0.8502% (0.84 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1662 (6.80, 8.57, 122.13 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 7.46, residual support = 64.3: QD TYR 93 - HN VAL 94 3.58 +/- 0.22 98.970% * 99.6355% (0.73 7.46 64.33) = 99.996% kept HH2 TRP 67 - HN VAL 94 7.76 +/- 0.29 1.030% * 0.3645% (0.99 0.02 4.44) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1663 (6.64, 8.57, 122.13 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.27, residual support = 64.3: QE TYR 93 - HN VAL 94 5.31 +/- 0.14 99.220% * 99.5991% (0.57 4.27 64.33) = 99.997% kept HE22 GLN 8 - HN VAL 94 11.98 +/- 0.47 0.780% * 0.4009% (0.49 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1664 (5.03, 8.57, 122.13 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.17, residual support = 57.3: O HA VAL 94 - HN VAL 94 2.92 +/- 0.01 99.959% * 99.6169% (0.76 6.17 57.28) = 100.000% kept HA PHE 9 - HN VAL 94 11.89 +/- 0.29 0.022% * 0.2055% (0.49 0.02 0.02) = 0.000% HA LEU 63 - HN VAL 94 13.53 +/- 0.23 0.010% * 0.0940% (0.22 0.02 0.02) = 0.000% HA LYS+ 80 - HN VAL 94 14.01 +/- 0.31 0.008% * 0.0836% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (2.81, 8.57, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.82, residual support = 11.9: HB3 PHE 92 - HN VAL 94 5.31 +/- 0.14 95.673% * 98.6341% (0.87 3.82 11.86) = 99.993% kept HB2 ASP- 73 - HN VAL 94 9.52 +/- 0.50 3.114% * 0.0919% (0.15 0.02 0.02) = 0.003% HB2 TYR 81 - HN VAL 94 11.81 +/- 0.26 0.803% * 0.2670% (0.45 0.02 0.02) = 0.002% HB2 PHE 28 - HN VAL 94 14.90 +/- 0.42 0.201% * 0.5747% (0.97 0.02 0.02) = 0.001% HB2 TYR 31 - HN VAL 94 14.89 +/- 0.87 0.210% * 0.4324% (0.73 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1666 (1.60, 8.57, 122.13 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 57.3: O HB VAL 94 - HN VAL 94 2.67 +/- 0.62 98.454% * 99.0762% (1.00 5.97 57.28) = 99.995% kept HG LEU 43 - HN VAL 94 5.99 +/- 0.72 1.373% * 0.3255% (0.98 0.02 31.91) = 0.005% HB ILE 96 - HN VAL 94 9.03 +/- 0.35 0.128% * 0.3313% (1.00 0.02 0.02) = 0.000% QG LYS+ 80 - HN VAL 94 11.14 +/- 0.52 0.043% * 0.0923% (0.28 0.02 0.02) = 0.000% QB LEU 26 - HN VAL 94 19.07 +/- 0.33 0.002% * 0.1747% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1667 (2.06, 8.57, 122.13 ppm): 7 chemical-shift based assignments, quality = 0.651, support = 0.0156, residual support = 1.42: HG3 GLN 83 - HN VAL 94 7.80 +/- 1.16 76.844% * 21.4043% (0.84 0.02 1.82) = 77.981% kept HB2 LYS+ 11 - HN VAL 94 11.02 +/- 0.84 12.550% * 25.1181% (0.98 0.02 0.02) = 14.946% QB ARG+ 88 - HN VAL 94 13.75 +/- 1.39 3.944% * 22.2283% (0.87 0.02 0.02) = 4.156% HG2 MET 54 - HN VAL 94 13.53 +/- 0.75 3.608% * 13.4822% (0.53 0.02 0.02) = 2.306% QG PRO 12 - HN VAL 94 14.20 +/- 0.35 2.446% * 3.4680% (0.14 0.02 0.02) = 0.402% HB2 GLU- 16 - HN VAL 94 19.81 +/- 0.44 0.335% * 7.9093% (0.31 0.02 0.02) = 0.126% HB3 PRO 37 - HN VAL 94 20.47 +/- 0.35 0.274% * 6.3898% (0.25 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 1668 (1.17, 8.57, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 4.62, residual support = 31.9: HB3 LEU 43 - HN VAL 94 4.88 +/- 0.26 98.538% * 97.8601% (0.57 4.62 31.91) = 99.995% kept QG2 THR 39 - HN VAL 94 11.65 +/- 1.02 0.627% * 0.4541% (0.61 0.02 0.02) = 0.003% HG3 ARG+ 48 - HN VAL 94 12.32 +/- 1.06 0.481% * 0.2810% (0.38 0.02 0.02) = 0.001% QE MET 54 - HN VAL 94 13.12 +/- 0.30 0.282% * 0.1867% (0.25 0.02 0.02) = 0.001% QG2 THR 4 - HN VAL 94 17.85 +/- 1.65 0.051% * 0.4843% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 56 - HN VAL 94 20.40 +/- 1.00 0.021% * 0.7338% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1671 (0.24, 8.57, 122.13 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.1, residual support = 57.3: QG2 VAL 94 - HN VAL 94 3.18 +/- 0.18 99.591% * 99.7114% (0.97 7.10 57.28) = 99.999% kept QD1 LEU 22 - HN VAL 94 8.27 +/- 0.79 0.409% * 0.2886% (0.99 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (0.64, 8.57, 122.13 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 5.44, residual support = 46.2: QD2 LEU 42 - HN VAL 94 2.94 +/- 0.55 90.306% * 99.2273% (0.69 5.44 46.25) = 99.984% kept QD1 LEU 42 - HN VAL 94 4.77 +/- 0.41 6.147% * 0.1324% (0.25 0.02 46.25) = 0.009% QD1 ILE 96 - HN VAL 94 5.51 +/- 0.65 3.500% * 0.1639% (0.31 0.02 0.02) = 0.006% HB2 LEU 22 - HN VAL 94 10.99 +/- 0.32 0.047% * 0.4763% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1673 (0.99, 8.57, 122.13 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 91 - HN VAL 94 6.21 +/- 0.18 66.935% * 6.8779% (0.31 0.02 0.02) = 47.423% HG LEU 76 - HN VAL 94 8.38 +/- 0.38 11.529% * 21.5055% (0.97 0.02 0.02) = 25.539% QG2 ILE 85 - HN VAL 94 7.70 +/- 0.21 18.636% * 10.8467% (0.49 0.02 0.62) = 20.823% QG1 VAL 40 - HN VAL 94 11.27 +/- 0.42 1.921% * 21.5055% (0.97 0.02 0.02) = 4.256% QD1 ILE 38 - HN VAL 94 14.37 +/- 0.53 0.452% * 22.2344% (1.00 0.02 0.02) = 1.036% QG2 THR 64 - HN VAL 94 13.94 +/- 0.16 0.526% * 17.0300% (0.76 0.02 0.02) = 0.923% Peak unassigned. Peak 1674 (0.86, 8.57, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 7.39, residual support = 67.1: QD1 ILE 95 - HN VAL 94 3.17 +/- 0.21 94.368% * 99.4523% (0.92 7.39 67.13) = 99.989% kept QD2 LEU 43 - HN VAL 94 5.33 +/- 0.20 4.524% * 0.1887% (0.65 0.02 31.91) = 0.009% QD1 ILE 85 - HN VAL 94 7.06 +/- 0.52 0.947% * 0.1769% (0.61 0.02 0.62) = 0.002% QG2 VAL 40 - HN VAL 94 9.42 +/- 0.53 0.160% * 0.1095% (0.38 0.02 0.02) = 0.000% QD2 LEU 26 - HN VAL 94 18.98 +/- 0.63 0.002% * 0.0727% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1675 (9.29, 9.01, 128.35 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HN LEU 43 - HN ILE 95 7.91 +/- 0.21 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.41 A, eliminated. Peak unassigned. Peak 1676 (9.61, 9.01, 128.35 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 0.0192, residual support = 0.0192: HN ILE 85 - HN ILE 95 5.68 +/- 0.11 96.475% * 46.0085% (0.84 0.02 0.02) = 95.888% kept HN TYR 86 - HN ILE 95 9.86 +/- 0.16 3.525% * 53.9915% (0.98 0.02 0.02) = 4.112% Distance limit 5.50 A violated in 18 structures by 0.19 A, eliminated. Peak unassigned. Peak 1677 (6.80, 9.01, 128.35 ppm): 2 chemical-shift based assignments, quality = 0.538, support = 0.0109, residual support = 0.0109: HH2 TRP 67 - HN ILE 95 6.35 +/- 0.22 46.546% * 57.7156% (0.99 0.02 0.02) = 54.308% kept QD TYR 93 - HN ILE 95 6.20 +/- 0.26 53.454% * 42.2844% (0.73 0.02 4.91) = 45.692% Distance limit 5.50 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 1678 (4.12, 9.01, 128.35 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.52, residual support = 231.8: O HA ILE 95 - HN ILE 95 2.93 +/- 0.00 99.990% * 98.8433% (0.98 7.52 231.77) = 100.000% kept QB SER 19 - HN ILE 95 15.64 +/- 0.60 0.004% * 0.2476% (0.92 0.02 0.02) = 0.000% HA GLU- 16 - HN ILE 95 18.43 +/- 0.46 0.002% * 0.2682% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN ILE 95 18.53 +/- 0.67 0.002% * 0.2629% (0.98 0.02 0.02) = 0.000% HA LEU 26 - HN ILE 95 18.51 +/- 0.35 0.002% * 0.2476% (0.92 0.02 0.02) = 0.000% HA GLU- 30 - HN ILE 95 20.78 +/- 0.49 0.001% * 0.1305% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1679 (1.74, 9.01, 128.35 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 6.48, residual support = 231.8: O HB ILE 95 - HN ILE 95 2.66 +/- 0.06 99.985% * 97.3538% (0.53 6.48 231.77) = 100.000% kept HB ILE 14 - HN ILE 95 13.88 +/- 0.79 0.005% * 0.5401% (0.95 0.02 0.02) = 0.000% HB3 PRO 25 - HN ILE 95 15.93 +/- 0.52 0.002% * 0.5121% (0.90 0.02 0.02) = 0.000% HB2 ARG+ 48 - HN ILE 95 15.12 +/- 0.32 0.003% * 0.3004% (0.53 0.02 0.02) = 0.000% HB VAL 61 - HN ILE 95 17.27 +/- 0.53 0.001% * 0.4364% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN ILE 95 19.64 +/- 0.35 0.001% * 0.4572% (0.80 0.02 0.02) = 0.000% HG12 ILE 38 - HN ILE 95 20.13 +/- 0.65 0.001% * 0.2347% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ILE 95 17.31 +/- 0.64 0.001% * 0.0881% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ILE 95 18.19 +/- 0.49 0.001% * 0.0773% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1680 (1.57, 9.01, 128.35 ppm): 5 chemical-shift based assignments, quality = 0.45, support = 0.132, residual support = 0.0752: QG LYS+ 80 - HN ILE 95 8.42 +/- 0.48 6.672% * 80.2190% (0.80 0.24 0.13) = 56.161% kept HG12 ILE 85 - HN ILE 95 5.37 +/- 0.16 92.884% * 4.4703% (0.53 0.02 0.02) = 43.573% QG ARG+ 90 - HN ILE 95 14.82 +/- 0.69 0.223% * 8.4779% (1.00 0.02 0.02) = 0.198% HG2 LYS+ 72 - HN ILE 95 15.52 +/- 0.32 0.163% * 2.3624% (0.28 0.02 0.02) = 0.040% QB LEU 26 - HN ILE 95 18.40 +/- 0.33 0.058% * 4.4703% (0.53 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 1681 (1.09, 9.01, 128.35 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 6.48, residual support = 231.8: HG13 ILE 95 - HN ILE 95 3.69 +/- 0.11 99.660% * 98.5046% (0.49 6.48 231.77) = 99.999% kept HG12 ILE 24 - HN ILE 95 11.60 +/- 0.28 0.106% * 0.5764% (0.92 0.02 0.02) = 0.001% QG1 VAL 52 - HN ILE 95 10.55 +/- 0.20 0.185% * 0.2800% (0.45 0.02 0.02) = 0.001% HG13 ILE 14 - HN ILE 95 13.75 +/- 0.93 0.042% * 0.5000% (0.80 0.02 0.02) = 0.000% QG2 ILE 38 - HN ILE 95 18.35 +/- 0.86 0.007% * 0.1390% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1682 (0.86, 9.01, 128.35 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 8.62, residual support = 231.8: QD1 ILE 95 - HN ILE 95 2.58 +/- 0.15 99.039% * 99.5302% (0.92 8.62 231.77) = 99.999% kept QD1 ILE 85 - HN ILE 95 5.75 +/- 0.37 0.880% * 0.1517% (0.61 0.02 0.02) = 0.001% QD2 LEU 43 - HN ILE 95 8.86 +/- 0.25 0.066% * 0.1618% (0.65 0.02 0.02) = 0.000% QG2 VAL 40 - HN ILE 95 11.55 +/- 0.62 0.014% * 0.0939% (0.38 0.02 0.02) = 0.000% QD2 LEU 26 - HN ILE 95 18.34 +/- 0.51 0.001% * 0.0624% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1683 (0.50, 9.01, 128.35 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 6.95, residual support = 231.8: QG2 ILE 95 - HN ILE 95 3.82 +/- 0.05 99.851% * 99.2086% (0.34 6.95 231.77) = 99.999% kept QG2 VAL 7 - HN ILE 95 11.46 +/- 0.70 0.149% * 0.7914% (0.95 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1684 (0.24, 9.01, 128.35 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 6.61, residual support = 67.1: QG2 VAL 94 - HN ILE 95 3.72 +/- 0.10 98.595% * 99.6900% (0.97 6.61 67.13) = 99.996% kept QD1 LEU 22 - HN ILE 95 7.72 +/- 0.63 1.405% * 0.3100% (0.99 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1685 (8.57, 9.01, 128.35 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.89, residual support = 67.1: HN VAL 94 - HN ILE 95 4.38 +/- 0.06 96.878% * 99.7398% (0.90 5.89 67.13) = 99.995% kept HN PHE 9 - HN ILE 95 7.94 +/- 0.26 2.830% * 0.1552% (0.41 0.02 0.02) = 0.005% HN ASP- 73 - HN ILE 95 11.57 +/- 0.37 0.291% * 0.1050% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1686 (4.48, 7.82, 126.19 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 1.0: O HA ASN 100 - HN MET 101 2.92 +/- 0.61 99.326% * 86.8553% (0.69 1.00 1.00) = 99.985% kept HA ASN 74 - HN MET 101 7.96 +/- 1.02 0.652% * 1.9326% (0.76 0.02 0.02) = 0.015% HB2 SER 18 - HN MET 101 13.50 +/- 1.33 0.014% * 0.9491% (0.38 0.02 0.02) = 0.000% HA ASN 69 - HN MET 101 16.82 +/- 1.03 0.005% * 1.8363% (0.73 0.02 0.02) = 0.000% HA VAL 7 - HN MET 101 25.48 +/- 0.64 0.000% * 2.5289% (1.00 0.02 0.02) = 0.000% HA LEU 22 - HN MET 101 18.43 +/- 1.02 0.002% * 0.3422% (0.14 0.02 0.02) = 0.000% HA LYS+ 60 - HN MET 101 28.02 +/- 1.17 0.000% * 2.3344% (0.92 0.02 0.02) = 0.000% HA VAL 61 - HN MET 101 27.21 +/- 0.98 0.000% * 0.7805% (0.31 0.02 0.02) = 0.000% HA MET 1 - HN MET 101 38.30 +/- 1.95 0.000% * 2.4405% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1687 (4.24, 7.82, 126.19 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 0.0162, residual support = 0.0162: HA ASN 75 - HN MET 101 8.87 +/- 1.18 86.797% * 19.8641% (0.65 0.02 0.02) = 81.035% kept HA PHE 13 - HN MET 101 12.80 +/- 1.56 13.073% * 30.6381% (1.00 0.02 0.02) = 18.825% HD2 PRO 33 - HN MET 101 28.67 +/- 0.57 0.088% * 19.8641% (0.65 0.02 0.02) = 0.082% HA GLU- 59 - HN MET 101 32.33 +/- 1.09 0.042% * 29.6337% (0.97 0.02 0.02) = 0.058% Distance limit 5.50 A violated in 20 structures by 3.37 A, eliminated. Peak unassigned. Peak 1688 (2.33, 7.82, 126.19 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 0.0115, residual support = 0.0115: HB2 PRO 33 - HN MET 101 29.98 +/- 0.63 30.275% * 62.0570% (0.73 0.02 0.02) = 57.442% kept QG PRO 35 - HN MET 101 28.66 +/- 0.53 39.531% * 26.3772% (0.31 0.02 0.02) = 31.881% QG GLU- 59 - HN MET 101 30.07 +/- 1.46 30.194% * 11.5658% (0.14 0.02 0.02) = 10.677% Distance limit 5.50 A violated in 20 structures by 24.48 A, eliminated. Peak unassigned. Peak 1689 (2.00, 7.82, 126.19 ppm): 7 chemical-shift based assignments, quality = 0.428, support = 0.0102, residual support = 0.0102: HB2 LYS+ 20 - HN MET 101 20.25 +/- 1.21 37.614% * 19.6135% (0.84 0.02 0.02) = 51.243% kept HG3 MET 54 - HN MET 101 24.11 +/- 0.83 13.178% * 20.3686% (0.87 0.02 0.02) = 18.644% HB VAL 52 - HN MET 101 20.53 +/- 0.74 34.245% * 7.2475% (0.31 0.02 0.02) = 17.239% HB2 ARG+ 53 - HN MET 101 26.51 +/- 0.87 7.380% * 15.1904% (0.65 0.02 0.02) = 7.786% HG2 PRO 33 - HN MET 101 29.28 +/- 0.65 4.087% * 10.5275% (0.45 0.02 0.02) = 2.989% HB3 MET 1 - HN MET 101 38.51 +/- 2.52 0.886% * 23.4295% (1.00 0.02 0.02) = 1.443% HB ILE 38 - HN MET 101 31.60 +/- 0.94 2.609% * 3.6231% (0.15 0.02 0.02) = 0.657% Distance limit 5.50 A violated in 20 structures by 14.75 A, eliminated. Peak unassigned. Peak 1690 (1.82, 7.82, 126.19 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 0.0148, residual support = 0.0148: QE MET 10 - HN MET 101 13.72 +/- 1.38 56.858% * 16.9695% (0.84 0.02 0.02) = 73.942% kept HG LEU 42 - HN MET 101 16.61 +/- 0.75 19.186% * 8.3522% (0.41 0.02 0.02) = 12.281% HD3 PRO 25 - HN MET 101 22.76 +/- 0.83 2.831% * 20.1364% (0.99 0.02 0.02) = 4.368% HB3 LYS+ 11 - HN MET 101 17.16 +/- 1.07 15.653% * 3.5580% (0.18 0.02 0.02) = 4.268% HB ILE 24 - HN MET 101 23.61 +/- 0.80 2.275% * 16.9695% (0.84 0.02 0.02) = 2.959% HG2 ARG+ 53 - HN MET 101 26.00 +/- 0.73 1.289% * 9.1084% (0.45 0.02 0.02) = 0.900% HB3 ARG+ 90 - HN MET 101 28.82 +/- 0.64 0.683% * 13.9554% (0.69 0.02 0.02) = 0.731% HG3 PRO 33 - HN MET 101 28.21 +/- 0.63 0.781% * 6.9300% (0.34 0.02 0.02) = 0.415% HB3 PRO 33 - HN MET 101 30.98 +/- 0.64 0.444% * 4.0205% (0.20 0.02 0.02) = 0.137% Distance limit 5.50 A violated in 20 structures by 8.22 A, eliminated. Peak unassigned. Peak 1691 (4.88, 8.69, 108.37 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 1.91, residual support = 9.95: O HA TYR 97 - HN GLY 98 2.50 +/- 0.01 99.996% * 99.1441% (0.84 1.91 9.95) = 100.000% kept HA ASP- 78 - HN GLY 98 13.74 +/- 0.46 0.004% * 0.8559% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (4.02, 8.69, 108.37 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.95, residual support = 6.43: O HA2 GLY 98 - HN GLY 98 2.77 +/- 0.07 99.997% * 97.2999% (0.97 1.95 6.43) = 100.000% kept HB2 SER 46 - HN GLY 98 16.47 +/- 0.83 0.002% * 0.6277% (0.61 0.02 0.02) = 0.000% HA2 GLY 66 - HN GLY 98 23.58 +/- 0.38 0.000% * 1.0326% (1.00 0.02 0.02) = 0.000% HA1 GLY 5 - HN GLY 98 24.01 +/- 1.15 0.000% * 0.2304% (0.22 0.02 0.02) = 0.000% HA ARG+ 48 - HN GLY 98 22.20 +/- 0.55 0.000% * 0.1401% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLY 98 33.55 +/- 0.61 0.000% * 0.6695% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1693 (4.12, 8.22, 126.68 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.92, residual support = 27.6: O HA ILE 95 - HN ILE 96 2.18 +/- 0.00 99.999% * 98.2433% (0.98 4.92 27.57) = 100.000% kept QB SER 19 - HN ILE 96 16.59 +/- 0.61 0.001% * 0.3760% (0.92 0.02 0.02) = 0.000% HA GLU- 16 - HN ILE 96 19.38 +/- 0.42 0.000% * 0.4073% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN ILE 96 21.92 +/- 0.67 0.000% * 0.3992% (0.98 0.02 0.02) = 0.000% HA LEU 26 - HN ILE 96 22.44 +/- 0.40 0.000% * 0.3760% (0.92 0.02 0.02) = 0.000% HA GLU- 30 - HN ILE 96 24.88 +/- 0.49 0.000% * 0.1982% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1694 (1.60, 8.22, 126.68 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.51, residual support = 97.2: O HB ILE 96 - HN ILE 96 2.61 +/- 0.20 98.572% * 98.9981% (1.00 5.51 97.23) = 99.995% kept HB VAL 94 - HN ILE 96 5.86 +/- 0.66 1.132% * 0.3598% (1.00 0.02 0.02) = 0.004% QG LYS+ 80 - HN ILE 96 7.04 +/- 0.29 0.287% * 0.1000% (0.28 0.02 5.85) = 0.000% HG LEU 43 - HN ILE 96 12.41 +/- 0.62 0.009% * 0.3527% (0.98 0.02 0.02) = 0.000% QB LEU 26 - HN ILE 96 21.83 +/- 0.38 0.000% * 0.1893% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1695 (0.78, 8.22, 126.68 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 97.2: QG2 ILE 96 - HN ILE 96 3.73 +/- 0.06 99.429% * 98.9349% (1.00 5.84 97.23) = 99.998% kept HB2 LEU 76 - HN ILE 96 9.10 +/- 0.31 0.479% * 0.3130% (0.92 0.02 15.90) = 0.002% HG LEU 22 - HN ILE 96 13.05 +/- 1.17 0.063% * 0.3041% (0.90 0.02 0.02) = 0.000% HG13 ILE 24 - HN ILE 96 15.09 +/- 0.29 0.023% * 0.1273% (0.38 0.02 0.02) = 0.000% QG2 VAL 61 - HN ILE 96 18.56 +/- 0.23 0.007% * 0.3207% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1696 (0.53, 8.22, 126.68 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 27.6: QG2 ILE 95 - HN ILE 96 3.06 +/- 0.08 99.991% * 99.9347% (1.00 6.05 27.57) = 100.000% kept QG2 VAL 7 - HN ILE 96 14.56 +/- 0.70 0.009% * 0.0653% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1697 (0.24, 8.22, 126.68 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 0.0193, residual support = 0.0193: QG2 VAL 94 - HN ILE 96 5.91 +/- 0.17 96.702% * 49.3334% (0.97 0.02 0.02) = 96.615% kept QD1 LEU 22 - HN ILE 96 10.53 +/- 0.69 3.298% * 50.6666% (0.99 0.02 0.02) = 3.385% Distance limit 5.50 A violated in 20 structures by 0.41 A, eliminated. Peak unassigned. Peak 1698 (3.20, 8.22, 126.68 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 SER 18 - HN ILE 96 12.88 +/- 0.51 71.593% * 18.2391% (0.31 0.02 0.02) = 48.393% HB2 ASN 69 - HN ILE 96 15.50 +/- 0.41 23.743% * 52.9969% (0.90 0.02 0.02) = 46.635% HD2 ARG+ 88 - HN ILE 96 20.75 +/- 1.19 4.664% * 28.7640% (0.49 0.02 0.02) = 4.972% Peak unassigned. Peak 1699 (6.97, 9.41, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 3.99, residual support = 46.1: QD TYR 97 - HN TYR 97 3.04 +/- 0.19 99.985% * 98.8203% (0.98 3.99 46.07) = 100.000% kept HH2 TRP 50 - HN TYR 97 14.92 +/- 0.52 0.008% * 0.4661% (0.92 0.02 0.02) = 0.000% HN PHE 70 - HN TYR 97 15.61 +/- 0.35 0.006% * 0.4873% (0.96 0.02 0.02) = 0.000% HE ARG+ 90 - HN TYR 97 20.15 +/- 0.46 0.001% * 0.2264% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1700 (4.64, 9.41, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.486, support = 3.58, residual support = 16.1: O HA ILE 96 - HN TYR 97 2.19 +/- 0.02 99.995% * 97.7859% (0.49 3.58 16.06) = 100.000% kept HA GLU- 77 - HN TYR 97 11.36 +/- 0.30 0.005% * 1.1132% (0.99 0.02 0.02) = 0.000% HA ASP- 3 - HN TYR 97 26.10 +/- 1.36 0.000% * 1.1009% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1701 (5.13, 9.41, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.797, support = 0.237, residual support = 0.226: HA LEU 82 - HN TYR 97 4.71 +/- 0.32 92.416% * 88.7978% (0.80 0.24 0.23) = 99.739% kept HA GLN 83 - HN TYR 97 7.36 +/- 0.28 6.592% * 1.8507% (0.20 0.02 11.02) = 0.148% HA LYS+ 11 - HN TYR 97 10.05 +/- 0.43 0.992% * 9.3515% (1.00 0.02 0.02) = 0.113% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1702 (3.01, 9.41, 127.35 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.62, residual support = 46.1: O HB2 TYR 97 - HN TYR 97 2.02 +/- 0.06 99.988% * 98.2625% (0.89 4.62 46.07) = 100.000% kept QE LYS+ 11 - HN TYR 97 9.93 +/- 1.12 0.010% * 0.1057% (0.22 0.02 0.02) = 0.000% QE LYS+ 72 - HN TYR 97 12.86 +/- 0.36 0.002% * 0.1320% (0.28 0.02 0.02) = 0.000% HB3 ASN 69 - HN TYR 97 18.41 +/- 0.45 0.000% * 0.4736% (1.00 0.02 0.02) = 0.000% QE LYS+ 20 - HN TYR 97 18.39 +/- 0.84 0.000% * 0.3801% (0.80 0.02 0.02) = 0.000% HA ARG+ 88 - HN TYR 97 20.33 +/- 0.50 0.000% * 0.3965% (0.83 0.02 0.02) = 0.000% HE2 LYS+ 60 - HN TYR 97 21.14 +/- 2.25 0.000% * 0.2497% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1703 (2.72, 9.41, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 4.24, residual support = 46.1: O HB3 TYR 97 - HN TYR 97 3.33 +/- 0.03 98.210% * 98.9580% (0.92 4.24 46.07) = 99.991% kept HB2 ASN 100 - HN TYR 97 6.98 +/- 0.97 1.737% * 0.4954% (0.98 0.02 0.02) = 0.009% QB ASP- 78 - HN TYR 97 11.75 +/- 0.27 0.052% * 0.4781% (0.94 0.02 0.02) = 0.000% QB ASP- 3 - HN TYR 97 24.43 +/- 1.68 0.001% * 0.0684% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1704 (0.77, 9.41, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 4.52, residual support = 16.1: QG2 ILE 96 - HN TYR 97 2.73 +/- 0.16 99.913% * 98.8822% (0.76 4.52 16.06) = 100.000% kept HB2 LEU 76 - HN TYR 97 10.03 +/- 0.26 0.043% * 0.3009% (0.52 0.02 0.02) = 0.000% QG2 VAL 71 - HN TYR 97 10.52 +/- 0.33 0.033% * 0.2147% (0.37 0.02 0.02) = 0.000% HG LEU 22 - HN TYR 97 13.00 +/- 1.10 0.011% * 0.2784% (0.49 0.02 0.02) = 0.000% QG2 VAL 61 - HN TYR 97 18.53 +/- 0.33 0.001% * 0.3238% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1705 (1.59, 9.41, 127.35 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 4.28, residual support = 16.1: HB ILE 96 - HN TYR 97 4.21 +/- 0.19 84.305% * 97.9750% (0.76 4.28 16.06) = 99.917% kept QG LYS+ 80 - HN TYR 97 5.68 +/- 0.34 14.629% * 0.4350% (0.72 0.02 0.02) = 0.077% HB VAL 94 - HN TYR 97 9.10 +/- 0.81 1.021% * 0.4350% (0.72 0.02 0.02) = 0.005% HG LEU 43 - HN TYR 97 15.99 +/- 0.77 0.031% * 0.3634% (0.61 0.02 0.02) = 0.000% QB LEU 26 - HN TYR 97 20.90 +/- 0.48 0.006% * 0.5667% (0.94 0.02 0.02) = 0.000% QG ARG+ 90 - HN TYR 97 19.84 +/- 0.74 0.008% * 0.2249% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1706 (9.42, 7.37, 117.34 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.83, residual support = 40.6: HN GLU- 68 - HN ASN 69 2.59 +/- 0.11 99.999% * 99.6635% (0.80 6.83 40.59) = 100.000% kept HN TYR 97 - HN ASN 69 17.66 +/- 0.29 0.001% * 0.3365% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1707 (11.65, 8.55, 119.62 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 0.75, residual support = 1.5: HE1 TRP 50 - HN ASP- 73 5.42 +/- 0.17 100.000% *100.0000% (0.65 0.75 1.50) = 100.000% kept Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1709 (4.78, 8.71, 126.13 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 0.02, residual support = 1.83: HA THR 64 - HN LYS+ 56 9.04 +/- 0.39 99.467% * 71.0950% (0.92 0.02 1.84) = 99.783% kept HA TYR 81 - HN LYS+ 56 21.73 +/- 0.47 0.533% * 28.9050% (0.38 0.02 0.02) = 0.217% Distance limit 5.50 A violated in 20 structures by 3.54 A, eliminated. Peak unassigned. Peaks: selected : 1151 with diagonal assignment : 104 without assignment possibility : 35 with one assignment possibility : 95 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 988 with multiple volume contributions : 0 eliminated by violation filter : 226 Peaks: selected : 1151 without assignment : 278 with assignment : 873 with unique assignment : 873 with multiple assignment : 0 with reference assignment : 103 with identical reference assignment : 103 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 770 Atoms with eliminated volume contribution > 2.5: HN GLY 5 2.6 HN GLU- 6 3.4 HN VAL 7 2.9 HN GLN 8 2.6 HE21 GLN 8 2.7 HN MET 10 4.1 HN PHE 13 2.9 HN ILE 14 2.6 HN SER 15 2.6 HN GLU- 16 4.1 HN LYS+ 17 5.1 HN SER 18 2.8 HN SER 21 2.9 HN LEU 22 4.2 HN GLU- 23 2.7 HN VAL 40 6.9 HN LEU 42 3.5 HN LEU 43 2.8 HN ASP- 44 2.7 HA TRP 50 4.8 HB THR 51 3.0 HN MET 54 4.4 HN LYS+ 55 3.0 HN LYS+ 56 2.6 HN ARG+ 57 3.5 HN LYS+ 60 2.8 HN PHE 62 3.6 QD PHE 62 4.0 HN LEU 63 4.0 HN THR 64 2.9 HE1 TRP 67 3.4 HD21 ASN 69 3.5 HN PHE 70 4.0 HN ASP- 73 3.3 HN LEU 76 2.7 HN GLU- 77 4.5 HN ASP- 78 2.7 HA ASP- 78 5.7 HA1 GLY 79 3.0 HA TYR 81 6.0 HN LEU 82 3.5 HN PHE 84 2.6 HN ILE 85 3.6 HN TYR 86 3.0 HA TYR 86 3.0 HN ASP- 87 5.1 HN ASP- 89 5.5 HE ARG+ 90 5.3 HN THR 91 3.5 HN PHE 92 2.5 HN ILE 95 3.1 HN MET 101 2.6 Peak 1 (4.48, 4.49, 55.97 ppm): 3 diagonal assignments: * HA MET 1 - HA MET 1 (0.91) kept HA LYS+ 60 - HA LYS+ 60 (0.10) HA ASN 69 - HA ASN 69 (0.07) Peak 2 (2.10, 4.49, 55.97 ppm): 27 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HB2 MET 1 - HA MET 1 2.88 +/- 0.21 99.795% * 97.5521% (0.91 3.62 65.70) = 100.000% kept T HG2 MET 54 - HA LYS+ 60 9.36 +/- 0.87 0.115% * 0.0378% (0.06 0.02 0.02) = 0.000% QB ARG+ 88 - HA MET 1 12.74 +/- 1.72 0.024% * 0.1553% (0.26 0.02 0.02) = 0.000% HB3 PRO 37 - HA MET 1 17.70 +/- 3.14 0.005% * 0.5011% (0.85 0.02 0.02) = 0.000% T HG2 MET 54 - HA MET 1 21.09 +/- 2.72 0.001% * 0.3389% (0.57 0.02 0.02) = 0.000% HB2 GLU- 16 - HA LYS+ 60 15.15 +/- 1.10 0.005% * 0.0521% (0.09 0.02 0.02) = 0.000% HB3 PRO 37 - HA LYS+ 60 15.79 +/- 0.43 0.004% * 0.0559% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 11 - HA LYS+ 60 12.43 +/- 0.99 0.020% * 0.0096% (0.02 0.02 0.02) = 0.000% QB MET 10 - HA MET 1 21.17 +/- 2.28 0.001% * 0.1906% (0.32 0.02 0.02) = 0.000% HB2 GLU- 16 - HA ASN 69 16.06 +/- 0.63 0.004% * 0.0475% (0.08 0.02 0.02) = 0.000% QB MET 10 - HA LYS+ 60 14.44 +/- 0.51 0.007% * 0.0213% (0.04 0.02 0.02) = 0.000% T HG2 MET 54 - HA ASN 69 15.66 +/- 0.83 0.004% * 0.0345% (0.06 0.02 0.02) = 0.000% T HB2 MET 1 - HA LYS+ 60 21.16 +/- 3.88 0.001% * 0.0602% (0.10 0.02 0.02) = 0.000% HB ILE 85 - HA MET 1 22.14 +/- 1.23 0.001% * 0.0862% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 11 - HA ASN 69 15.73 +/- 0.79 0.004% * 0.0088% (0.01 0.02 0.02) = 0.000% T HB3 MET 101 - HA ASN 69 17.34 +/- 2.17 0.004% * 0.0100% (0.02 0.02 0.02) = 0.000% QB MET 10 - HA ASN 69 18.16 +/- 0.34 0.002% * 0.0194% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 11 - HA MET 1 25.14 +/- 2.68 0.000% * 0.0862% (0.15 0.02 0.02) = 0.000% HB2 GLU- 16 - HA MET 1 34.20 +/- 3.25 0.000% * 0.4667% (0.79 0.02 0.02) = 0.000% HB3 PRO 37 - HA ASN 69 23.00 +/- 0.50 0.000% * 0.0510% (0.09 0.02 0.02) = 0.000% QB ARG+ 88 - HA LYS+ 60 20.76 +/- 0.70 0.001% * 0.0173% (0.03 0.02 0.02) = 0.000% HB ILE 85 - HA ASN 69 19.81 +/- 0.30 0.001% * 0.0088% (0.01 0.02 0.02) = 0.000% QB ARG+ 88 - HA ASN 69 23.60 +/- 1.61 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% HB ILE 85 - HA LYS+ 60 21.86 +/- 0.73 0.001% * 0.0096% (0.02 0.02 0.02) = 0.000% T HB2 MET 1 - HA ASN 69 34.86 +/- 2.56 0.000% * 0.0548% (0.09 0.02 0.02) = 0.000% T HB3 MET 101 - HA MET 1 40.22 +/- 2.52 0.000% * 0.0978% (0.17 0.02 0.02) = 0.000% T HB3 MET 101 - HA LYS+ 60 29.57 +/- 1.35 0.000% * 0.0109% (0.02 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 3 (2.00, 4.49, 55.97 ppm): 21 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HB3 MET 1 - HA MET 1 2.78 +/- 0.17 99.281% * 97.8767% (0.91 3.62 65.70) = 100.000% kept HB2 LYS+ 20 - HA ASN 69 7.30 +/- 0.84 0.367% * 0.0526% (0.09 0.02 0.02) = 0.000% T HG3 MET 54 - HA LYS+ 60 9.32 +/- 0.72 0.079% * 0.0478% (0.08 0.02 0.02) = 0.000% HB VAL 52 - HA ASN 69 9.02 +/- 1.25 0.124% * 0.0127% (0.02 0.02 0.02) = 0.000% HB VAL 65 - HA ASN 69 9.07 +/- 0.39 0.087% * 0.0100% (0.02 0.02 0.02) = 0.000% HG2 PRO 33 - HA LYS+ 60 10.62 +/- 0.36 0.035% * 0.0213% (0.04 0.02 0.02) = 0.000% HG2 PRO 33 - HA MET 1 18.51 +/- 2.80 0.002% * 0.1912% (0.32 0.02 0.02) = 0.000% T HG3 MET 54 - HA MET 1 21.26 +/- 2.30 0.001% * 0.4284% (0.72 0.02 0.02) = 0.000% HB2 ARG+ 53 - HA ASN 69 13.77 +/- 0.97 0.008% * 0.0300% (0.05 0.02 0.02) = 0.000% T HG3 MET 54 - HA ASN 69 15.59 +/- 0.45 0.003% * 0.0436% (0.07 0.02 0.02) = 0.000% HB2 ARG+ 53 - HA LYS+ 60 14.98 +/- 0.39 0.004% * 0.0329% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LYS+ 60 17.22 +/- 0.93 0.002% * 0.0577% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 53 - HA MET 1 24.55 +/- 3.13 0.000% * 0.2949% (0.50 0.02 0.02) = 0.000% T HB3 MET 1 - HA LYS+ 60 21.30 +/- 3.88 0.001% * 0.0604% (0.10 0.02 0.02) = 0.000% HB VAL 52 - HA LYS+ 60 16.73 +/- 0.74 0.002% * 0.0139% (0.02 0.02 0.02) = 0.000% HB VAL 52 - HA MET 1 26.22 +/- 2.79 0.000% * 0.1248% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA MET 1 32.88 +/- 2.81 0.000% * 0.5175% (0.87 0.02 0.02) = 0.000% HB VAL 65 - HA LYS+ 60 17.85 +/- 0.48 0.002% * 0.0110% (0.02 0.02 0.02) = 0.000% HG2 PRO 33 - HA ASN 69 19.80 +/- 0.42 0.001% * 0.0194% (0.03 0.02 0.02) = 0.000% HB VAL 65 - HA MET 1 30.85 +/- 2.91 0.000% * 0.0982% (0.17 0.02 0.02) = 0.000% T HB3 MET 1 - HA ASN 69 34.73 +/- 2.53 0.000% * 0.0550% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 4 (2.59, 4.49, 55.97 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HG2 MET 1 - HA MET 1 2.84 +/- 0.50 99.138% * 97.5908% (0.91 3.62 65.70) = 100.000% kept HA VAL 71 - HA ASN 69 6.82 +/- 0.14 0.751% * 0.0322% (0.05 0.02 9.15) = 0.000% HD3 PRO 35 - HA MET 1 16.15 +/- 3.05 0.010% * 0.3616% (0.61 0.02 0.02) = 0.000% HD3 PRO 35 - HA LYS+ 60 10.17 +/- 0.52 0.072% * 0.0403% (0.07 0.02 0.02) = 0.000% T HB3 ASN 100 - HA ASN 69 14.36 +/- 0.36 0.009% * 0.0538% (0.09 0.02 0.02) = 0.000% T HG3 MET 10 - HA MET 1 23.27 +/- 2.25 0.001% * 0.5287% (0.89 0.02 0.02) = 0.000% T HG3 MET 10 - HA LYS+ 60 17.31 +/- 0.61 0.003% * 0.0590% (0.10 0.02 0.02) = 0.000% HB2 ASP- 41 - HA ASN 69 14.25 +/- 1.11 0.010% * 0.0158% (0.03 0.02 0.02) = 0.000% HB2 ASP- 41 - HA MET 1 23.30 +/- 3.17 0.001% * 0.1554% (0.26 0.02 0.02) = 0.000% T HG2 MET 1 - HA LYS+ 60 22.10 +/- 4.26 0.002% * 0.0602% (0.10 0.02 0.02) = 0.000% T HG3 MET 10 - HA ASN 69 19.84 +/- 0.45 0.001% * 0.0538% (0.09 0.02 0.02) = 0.000% HA VAL 71 - HA LYS+ 60 20.15 +/- 0.55 0.001% * 0.0353% (0.06 0.02 0.02) = 0.000% HA VAL 71 - HA MET 1 31.69 +/- 2.12 0.000% * 0.3164% (0.54 0.02 0.02) = 0.000% T HB3 ASN 100 - HA MET 1 35.52 +/- 1.86 0.000% * 0.5287% (0.89 0.02 0.02) = 0.000% HB2 ASP- 41 - HA LYS+ 60 20.51 +/- 0.47 0.001% * 0.0173% (0.03 0.02 0.02) = 0.000% T HB3 ASN 100 - HA LYS+ 60 25.35 +/- 0.72 0.000% * 0.0590% (0.10 0.02 0.02) = 0.000% HD3 PRO 35 - HA ASN 69 24.30 +/- 0.42 0.000% * 0.0368% (0.06 0.02 0.02) = 0.000% T HG2 MET 1 - HA ASN 69 35.70 +/- 2.93 0.000% * 0.0549% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 5 (2.54, 4.49, 55.97 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HG3 MET 1 - HA MET 1 2.90 +/- 0.68 99.639% * 97.6135% (0.91 3.62 65.70) = 100.000% kept HE2 LYS+ 56 - HA LYS+ 60 9.31 +/- 0.83 0.243% * 0.0477% (0.08 0.02 0.61) = 0.000% HE2 LYS+ 56 - HA MET 1 19.13 +/- 3.14 0.004% * 0.4272% (0.72 0.02 0.02) = 0.000% HB3 ASN 75 - HA ASN 69 11.13 +/- 0.34 0.059% * 0.0277% (0.05 0.02 0.02) = 0.000% HB3 PHE 13 - HA ASN 69 13.52 +/- 0.75 0.021% * 0.0299% (0.05 0.02 0.02) = 0.000% HB3 ASP- 41 - HA ASN 69 13.95 +/- 0.60 0.016% * 0.0345% (0.06 0.02 0.02) = 0.000% HB3 ASP- 41 - HA MET 1 23.58 +/- 2.73 0.001% * 0.3391% (0.57 0.02 0.02) = 0.000% HB3 PHE 13 - HA LYS+ 60 17.81 +/- 1.69 0.006% * 0.0328% (0.06 0.02 0.02) = 0.000% HB3 TYR 81 - HA ASN 69 18.88 +/- 0.28 0.002% * 0.0549% (0.09 0.02 0.02) = 0.000% HB3 TYR 81 - HA LYS+ 60 19.76 +/- 0.99 0.002% * 0.0602% (0.10 0.02 0.02) = 0.000% T HG3 MET 1 - HA LYS+ 60 22.32 +/- 4.43 0.002% * 0.0602% (0.10 0.02 0.02) = 0.000% HB3 TYR 81 - HA MET 1 29.31 +/- 2.38 0.000% * 0.5395% (0.91 0.02 0.02) = 0.000% HE2 LYS+ 56 - HA ASN 69 20.11 +/- 1.06 0.002% * 0.0435% (0.07 0.02 0.02) = 0.000% HB3 ASP- 41 - HA LYS+ 60 20.70 +/- 0.42 0.001% * 0.0378% (0.06 0.02 0.02) = 0.000% HB3 PHE 13 - HA MET 1 31.85 +/- 2.75 0.000% * 0.2941% (0.50 0.02 0.02) = 0.000% HB3 ASN 75 - HA LYS+ 60 24.27 +/- 0.64 0.001% * 0.0304% (0.05 0.02 0.02) = 0.000% HB3 ASN 75 - HA MET 1 36.75 +/- 2.23 0.000% * 0.2721% (0.46 0.02 0.02) = 0.000% T HG3 MET 1 - HA ASN 69 35.79 +/- 2.79 0.000% * 0.0549% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.48, 2.11, 32.80 ppm): 27 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HA MET 1 - HB2 MET 1 2.88 +/- 0.21 91.626% * 95.5258% (0.91 3.62 65.70) = 99.986% kept T HA ASN 74 - HB3 MET 101 8.94 +/- 2.11 3.656% * 0.1982% (0.34 0.02 0.02) = 0.008% T HA ASN 100 - HB3 MET 101 5.45 +/- 0.53 2.512% * 0.1781% (0.31 0.02 1.00) = 0.005% HA VAL 61 - HG2 MET 54 6.00 +/- 0.89 1.786% * 0.0135% (0.02 0.02 29.91) = 0.000% HA VAL 7 - HB2 MET 1 14.40 +/- 1.94 0.010% * 0.5471% (0.95 0.02 0.02) = 0.000% T HA LYS+ 60 - HG2 MET 54 9.36 +/- 0.87 0.102% * 0.0403% (0.07 0.02 0.02) = 0.000% HA LEU 22 - HG2 MET 54 7.82 +/- 0.57 0.272% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 SER 18 - HB3 MET 101 14.47 +/- 1.78 0.007% * 0.0973% (0.17 0.02 0.02) = 0.000% T HA LYS+ 60 - HB2 MET 1 21.16 +/- 3.88 0.001% * 0.5050% (0.87 0.02 0.02) = 0.000% T HA ASN 69 - HB3 MET 101 17.34 +/- 2.17 0.003% * 0.1883% (0.33 0.02 0.02) = 0.000% HA VAL 7 - HG2 MET 54 13.76 +/- 0.98 0.009% * 0.0436% (0.08 0.02 0.02) = 0.000% HA VAL 61 - HB2 MET 1 21.58 +/- 3.44 0.001% * 0.1689% (0.29 0.02 0.02) = 0.000% HB2 SER 18 - HG2 MET 54 14.25 +/- 0.85 0.007% * 0.0164% (0.03 0.02 0.02) = 0.000% T HA ASN 69 - HG2 MET 54 15.66 +/- 0.83 0.004% * 0.0317% (0.05 0.02 0.02) = 0.000% T HA MET 1 - HG2 MET 54 21.09 +/- 2.72 0.001% * 0.0421% (0.07 0.02 0.02) = 0.000% HA VAL 7 - HB3 MET 101 27.50 +/- 1.84 0.000% * 0.2593% (0.45 0.02 0.02) = 0.000% HA LEU 22 - HB3 MET 101 19.83 +/- 1.53 0.001% * 0.0351% (0.06 0.02 0.02) = 0.000% HA ASN 74 - HG2 MET 54 19.52 +/- 0.65 0.001% * 0.0334% (0.06 0.02 0.02) = 0.000% T HA LYS+ 60 - HB3 MET 101 29.57 +/- 1.35 0.000% * 0.2394% (0.41 0.02 0.02) = 0.000% HA LEU 22 - HB2 MET 1 26.73 +/- 3.05 0.000% * 0.0740% (0.13 0.02 0.02) = 0.000% T HA ASN 69 - HB2 MET 1 34.86 +/- 2.56 0.000% * 0.3973% (0.69 0.02 0.02) = 0.000% HA ASN 100 - HG2 MET 54 22.23 +/- 0.79 0.000% * 0.0300% (0.05 0.02 0.02) = 0.000% T HA ASN 74 - HB2 MET 1 35.68 +/- 2.24 0.000% * 0.4181% (0.72 0.02 0.02) = 0.000% HB2 SER 18 - HB2 MET 1 33.17 +/- 3.12 0.000% * 0.2053% (0.36 0.02 0.02) = 0.000% T HA ASN 100 - HB2 MET 1 36.76 +/- 2.55 0.000% * 0.3758% (0.65 0.02 0.02) = 0.000% HA VAL 61 - HB3 MET 101 28.68 +/- 1.48 0.000% * 0.0800% (0.14 0.02 0.02) = 0.000% T HA MET 1 - HB3 MET 101 40.22 +/- 2.52 0.000% * 0.2502% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.10, 2.11, 32.80 ppm): 3 diagonal assignments: * HB2 MET 1 - HB2 MET 1 (0.91) kept HB3 MET 101 - HB3 MET 101 (0.08) HG2 MET 54 - HG2 MET 54 (0.05) Peak 8 (2.00, 2.11, 32.80 ppm): 21 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HB3 MET 1 - HB2 MET 1 1.75 +/- 0.00 49.958% * 96.5830% (0.91 3.00 65.70) = 99.958% kept O T HG3 MET 54 - HG2 MET 54 1.75 +/- 0.00 49.973% * 0.0407% (0.06 0.02 107.05) = 0.042% HG2 PRO 33 - HG2 MET 54 5.72 +/- 0.18 0.042% * 0.0182% (0.03 0.02 35.29) = 0.000% HB2 ARG+ 53 - HG2 MET 54 7.02 +/- 0.74 0.017% * 0.0280% (0.04 0.02 23.01) = 0.000% HB VAL 52 - HG2 MET 54 8.00 +/- 1.02 0.008% * 0.0118% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 MET 54 12.27 +/- 1.10 0.000% * 0.0491% (0.07 0.02 0.02) = 0.000% HG2 PRO 33 - HB2 MET 1 18.25 +/- 2.96 0.000% * 0.2276% (0.32 0.02 0.02) = 0.000% T HG3 MET 54 - HB2 MET 1 21.09 +/- 2.60 0.000% * 0.5099% (0.72 0.02 0.02) = 0.000% HB VAL 65 - HG2 MET 54 11.24 +/- 0.87 0.001% * 0.0093% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB3 MET 101 20.94 +/- 2.11 0.000% * 0.2919% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 53 - HB2 MET 1 24.46 +/- 3.05 0.000% * 0.3510% (0.50 0.02 0.02) = 0.000% T HB3 MET 1 - HG2 MET 54 20.92 +/- 2.94 0.000% * 0.0514% (0.07 0.02 0.02) = 0.000% T HG3 MET 54 - HB3 MET 101 25.68 +/- 1.65 0.000% * 0.2417% (0.34 0.02 0.02) = 0.000% HB VAL 52 - HB3 MET 101 21.79 +/- 1.91 0.000% * 0.0704% (0.10 0.02 0.02) = 0.000% HB VAL 52 - HB2 MET 1 26.31 +/- 3.07 0.000% * 0.1485% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 MET 1 32.77 +/- 2.93 0.000% * 0.6159% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 53 - HB3 MET 101 27.74 +/- 1.94 0.000% * 0.1664% (0.24 0.02 0.02) = 0.000% HB VAL 65 - HB3 MET 101 25.01 +/- 1.95 0.000% * 0.0554% (0.08 0.02 0.02) = 0.000% HB VAL 65 - HB2 MET 1 30.74 +/- 2.77 0.000% * 0.1168% (0.17 0.02 0.02) = 0.000% HG2 PRO 33 - HB3 MET 101 30.83 +/- 1.71 0.000% * 0.1079% (0.15 0.02 0.02) = 0.000% T HB3 MET 1 - HB3 MET 101 40.42 +/- 2.82 0.000% * 0.3052% (0.43 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.59, 2.11, 32.80 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HG2 MET 1 - HB2 MET 1 2.76 +/- 0.26 97.609% * 96.1537% (0.91 3.00 65.70) = 99.993% kept HB3 ASN 100 - HB3 MET 101 5.97 +/- 1.02 2.240% * 0.2978% (0.42 0.02 1.00) = 0.007% HA VAL 71 - HB3 MET 101 12.91 +/- 1.77 0.023% * 0.1782% (0.25 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 MET 1 15.69 +/- 3.26 0.009% * 0.4297% (0.61 0.02 0.02) = 0.000% HD3 PRO 35 - HG2 MET 54 9.33 +/- 0.46 0.078% * 0.0343% (0.05 0.02 0.02) = 0.000% T HG3 MET 10 - HB3 MET 101 18.10 +/- 1.63 0.002% * 0.2978% (0.42 0.02 0.02) = 0.000% HB2 ASP- 41 - HG2 MET 54 11.39 +/- 1.02 0.024% * 0.0147% (0.02 0.02 0.02) = 0.000% T HG3 MET 10 - HG2 MET 54 14.48 +/- 0.66 0.006% * 0.0501% (0.07 0.02 0.02) = 0.000% T HG3 MET 10 - HB2 MET 1 23.56 +/- 2.58 0.000% * 0.6283% (0.89 0.02 0.02) = 0.000% HA VAL 71 - HG2 MET 54 14.01 +/- 0.61 0.007% * 0.0300% (0.04 0.02 0.02) = 0.000% HB2 ASP- 41 - HB2 MET 1 23.63 +/- 3.30 0.000% * 0.1847% (0.26 0.02 0.02) = 0.000% T HG2 MET 1 - HG2 MET 54 21.85 +/- 3.38 0.001% * 0.0511% (0.07 0.02 0.02) = 0.000% HB3 ASN 100 - HG2 MET 54 20.87 +/- 0.48 0.001% * 0.0501% (0.07 0.02 0.02) = 0.000% HB2 ASP- 41 - HB3 MET 101 24.90 +/- 2.16 0.000% * 0.0875% (0.12 0.02 0.02) = 0.000% HA VAL 71 - HB2 MET 1 31.87 +/- 2.41 0.000% * 0.3761% (0.54 0.02 0.02) = 0.000% HB3 ASN 100 - HB2 MET 1 35.82 +/- 2.20 0.000% * 0.6283% (0.89 0.02 0.02) = 0.000% HD3 PRO 35 - HB3 MET 101 34.37 +/- 1.58 0.000% * 0.2036% (0.29 0.02 0.02) = 0.000% T HG2 MET 1 - HB3 MET 101 41.49 +/- 2.89 0.000% * 0.3038% (0.43 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 10 (2.54, 2.11, 32.80 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HG3 MET 1 - HB2 MET 1 2.87 +/- 0.17 96.883% * 96.1878% (0.91 3.00 65.70) = 99.997% kept HB3 ASN 75 - HB3 MET 101 7.46 +/- 2.11 1.291% * 0.1533% (0.22 0.02 0.02) = 0.002% HE2 LYS+ 56 - HG2 MET 54 5.84 +/- 0.67 1.741% * 0.0405% (0.06 0.02 13.83) = 0.001% HB3 PHE 13 - HB3 MET 101 12.37 +/- 1.88 0.027% * 0.1657% (0.24 0.02 0.02) = 0.000% HB3 TYR 81 - HB3 MET 101 13.14 +/- 1.29 0.013% * 0.3039% (0.43 0.02 0.02) = 0.000% HE2 LYS+ 56 - HB2 MET 1 18.79 +/- 3.33 0.003% * 0.5078% (0.72 0.02 0.02) = 0.000% HB3 ASP- 41 - HG2 MET 54 11.60 +/- 0.98 0.031% * 0.0322% (0.05 0.02 0.02) = 0.000% HB3 ASP- 41 - HB2 MET 1 23.94 +/- 2.46 0.000% * 0.4030% (0.57 0.02 0.02) = 0.000% HB3 PHE 13 - HG2 MET 54 15.31 +/- 1.79 0.005% * 0.0279% (0.04 0.02 0.02) = 0.000% HB3 TYR 81 - HG2 MET 54 17.68 +/- 0.60 0.002% * 0.0512% (0.07 0.02 0.02) = 0.000% HB3 ASP- 41 - HB3 MET 101 24.06 +/- 2.10 0.000% * 0.1910% (0.27 0.02 0.02) = 0.000% HB3 TYR 81 - HB2 MET 1 29.57 +/- 2.88 0.000% * 0.6413% (0.91 0.02 0.02) = 0.000% T HG3 MET 1 - HG2 MET 54 21.98 +/- 3.24 0.001% * 0.0512% (0.07 0.02 0.02) = 0.000% HB3 ASN 75 - HG2 MET 54 19.83 +/- 0.48 0.001% * 0.0258% (0.04 0.02 0.02) = 0.000% HB3 PHE 13 - HB2 MET 1 31.93 +/- 3.17 0.000% * 0.3496% (0.50 0.02 0.02) = 0.000% HE2 LYS+ 56 - HB3 MET 101 31.02 +/- 1.69 0.000% * 0.2407% (0.34 0.02 0.02) = 0.000% HB3 ASN 75 - HB2 MET 1 36.94 +/- 2.40 0.000% * 0.3234% (0.46 0.02 0.02) = 0.000% T HG3 MET 1 - HB3 MET 101 41.66 +/- 2.82 0.000% * 0.3039% (0.43 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.48, 2.00, 32.80 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HA MET 1 - HB3 MET 1 2.78 +/- 0.17 97.930% * 96.3613% (0.91 3.62 65.70) = 99.999% kept HA VAL 61 - HG3 MET 54 5.84 +/- 0.92 1.712% * 0.0484% (0.08 0.02 29.91) = 0.001% T HA LYS+ 60 - HG3 MET 54 9.32 +/- 0.72 0.078% * 0.1449% (0.25 0.02 0.02) = 0.000% HA VAL 7 - HB3 MET 1 14.23 +/- 2.05 0.010% * 0.5519% (0.95 0.02 0.02) = 0.000% HA LEU 22 - HG3 MET 54 7.77 +/- 0.73 0.249% * 0.0212% (0.04 0.02 0.02) = 0.000% HA VAL 7 - HG3 MET 54 14.07 +/- 1.14 0.007% * 0.1569% (0.27 0.02 0.02) = 0.000% T HA LYS+ 60 - HB3 MET 1 21.30 +/- 3.88 0.001% * 0.5094% (0.87 0.02 0.02) = 0.000% T HA ASN 69 - HG3 MET 54 15.59 +/- 0.45 0.003% * 0.1140% (0.20 0.02 0.02) = 0.000% HB2 SER 18 - HG3 MET 54 14.20 +/- 0.92 0.007% * 0.0589% (0.10 0.02 0.02) = 0.000% HA VAL 61 - HB3 MET 1 21.66 +/- 3.38 0.001% * 0.1703% (0.29 0.02 0.02) = 0.000% HA ASN 74 - HG3 MET 54 19.60 +/- 0.62 0.001% * 0.1199% (0.21 0.02 0.02) = 0.000% T HA MET 1 - HG3 MET 54 21.26 +/- 2.30 0.001% * 0.1515% (0.26 0.02 0.02) = 0.000% HA ASN 100 - HG3 MET 54 22.35 +/- 0.86 0.000% * 0.1078% (0.18 0.02 0.02) = 0.000% HA LEU 22 - HB3 MET 1 26.72 +/- 3.08 0.000% * 0.0747% (0.13 0.02 0.02) = 0.000% T HA ASN 69 - HB3 MET 1 34.73 +/- 2.53 0.000% * 0.4007% (0.69 0.02 0.02) = 0.000% HA ASN 74 - HB3 MET 1 35.54 +/- 2.27 0.000% * 0.4218% (0.72 0.02 0.02) = 0.000% HB2 SER 18 - HB3 MET 1 33.14 +/- 3.23 0.000% * 0.2071% (0.36 0.02 0.02) = 0.000% HA ASN 100 - HB3 MET 1 36.65 +/- 2.77 0.000% * 0.3791% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 12 (2.10, 2.00, 32.80 ppm): 18 chemical-shift based assignments, quality = 0.912, support = 3.0, residual support = 65.6: * O T HB2 MET 1 - HB3 MET 1 1.75 +/- 0.00 49.991% * 96.8588% (0.91 3.00 65.70) = 99.881% kept O T HG2 MET 54 - HG3 MET 54 1.75 +/- 0.00 50.006% * 0.1154% (0.16 0.02 107.05) = 0.119% HB3 PRO 37 - HG3 MET 54 10.82 +/- 0.58 0.001% * 0.1706% (0.24 0.02 0.02) = 0.000% QB ARG+ 88 - HB3 MET 1 13.24 +/- 2.02 0.001% * 0.1860% (0.26 0.02 0.02) = 0.000% HB3 PRO 37 - HB3 MET 1 17.46 +/- 2.76 0.000% * 0.6001% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 11 - HG3 MET 54 10.35 +/- 0.68 0.001% * 0.0294% (0.04 0.02 0.02) = 0.000% QB MET 10 - HG3 MET 54 13.23 +/- 0.59 0.000% * 0.0649% (0.09 0.02 0.02) = 0.000% HB2 GLU- 16 - HG3 MET 54 15.91 +/- 1.14 0.000% * 0.1589% (0.22 0.02 0.02) = 0.000% T HG2 MET 54 - HB3 MET 1 20.92 +/- 2.94 0.000% * 0.4058% (0.57 0.02 0.02) = 0.000% QB MET 10 - HB3 MET 1 21.32 +/- 2.82 0.000% * 0.2282% (0.32 0.02 0.02) = 0.000% QB ARG+ 88 - HG3 MET 54 16.05 +/- 1.28 0.000% * 0.0529% (0.07 0.02 0.02) = 0.000% T HB2 MET 1 - HG3 MET 54 21.09 +/- 2.60 0.000% * 0.1836% (0.26 0.02 0.02) = 0.000% HB ILE 85 - HG3 MET 54 16.15 +/- 1.21 0.000% * 0.0294% (0.04 0.02 0.02) = 0.000% HB ILE 85 - HB3 MET 1 22.51 +/- 1.71 0.000% * 0.1032% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 11 - HB3 MET 1 25.15 +/- 3.27 0.000% * 0.1032% (0.15 0.02 0.02) = 0.000% HB2 GLU- 16 - HB3 MET 1 34.03 +/- 3.61 0.000% * 0.5589% (0.79 0.02 0.02) = 0.000% T HB3 MET 101 - HG3 MET 54 25.68 +/- 1.65 0.000% * 0.0333% (0.05 0.02 0.02) = 0.000% T HB3 MET 101 - HB3 MET 1 40.42 +/- 2.82 0.000% * 0.1172% (0.17 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 13 (2.00, 2.00, 32.80 ppm): 2 diagonal assignments: * HB3 MET 1 - HB3 MET 1 (0.91) kept HG3 MET 54 - HG3 MET 54 (0.21) Peak 14 (2.59, 2.00, 32.80 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HG2 MET 1 - HB3 MET 1 2.67 +/- 0.30 99.890% * 96.9075% (0.91 3.00 65.70) = 100.000% kept T HD3 PRO 35 - HG3 MET 54 9.35 +/- 0.37 0.065% * 0.1232% (0.17 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 MET 1 15.76 +/- 3.05 0.005% * 0.4331% (0.61 0.02 0.02) = 0.000% HB2 ASP- 41 - HG3 MET 54 11.51 +/- 1.01 0.026% * 0.0529% (0.07 0.02 0.02) = 0.000% T HG3 MET 10 - HG3 MET 54 14.72 +/- 0.80 0.005% * 0.1801% (0.25 0.02 0.02) = 0.000% HA VAL 71 - HG3 MET 54 14.05 +/- 0.53 0.006% * 0.1078% (0.15 0.02 0.02) = 0.000% T HG3 MET 10 - HB3 MET 1 23.47 +/- 2.88 0.000% * 0.6333% (0.89 0.02 0.02) = 0.000% HB3 ASN 100 - HG3 MET 54 20.99 +/- 0.60 0.001% * 0.1801% (0.25 0.02 0.02) = 0.000% T HG2 MET 1 - HG3 MET 54 21.98 +/- 2.93 0.000% * 0.1837% (0.26 0.02 0.02) = 0.000% HB2 ASP- 41 - HB3 MET 1 23.44 +/- 3.18 0.000% * 0.1861% (0.26 0.02 0.02) = 0.000% HA VAL 71 - HB3 MET 1 31.77 +/- 2.44 0.000% * 0.3790% (0.54 0.02 0.02) = 0.000% HB3 ASN 100 - HB3 MET 1 35.71 +/- 2.33 0.000% * 0.6333% (0.89 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 15 (2.54, 2.00, 32.80 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HG3 MET 1 - HB3 MET 1 2.58 +/- 0.22 99.005% * 96.9361% (0.91 3.00 65.70) = 99.998% kept HE2 LYS+ 56 - HG3 MET 54 5.81 +/- 0.64 0.973% * 0.1455% (0.21 0.02 13.83) = 0.001% HB3 ASP- 41 - HG3 MET 54 11.74 +/- 0.95 0.014% * 0.1155% (0.16 0.02 0.02) = 0.000% HE2 LYS+ 56 - HB3 MET 1 18.82 +/- 3.27 0.003% * 0.5118% (0.72 0.02 0.02) = 0.000% HB3 PHE 13 - HG3 MET 54 15.38 +/- 1.72 0.003% * 0.1002% (0.14 0.02 0.02) = 0.000% HB3 TYR 81 - HG3 MET 54 17.86 +/- 0.71 0.001% * 0.1838% (0.26 0.02 0.02) = 0.000% HB3 ASP- 41 - HB3 MET 1 23.73 +/- 2.37 0.000% * 0.4062% (0.57 0.02 0.02) = 0.000% T HG3 MET 1 - HG3 MET 54 22.12 +/- 2.99 0.000% * 0.1838% (0.26 0.02 0.02) = 0.000% HB3 ASN 75 - HG3 MET 54 19.88 +/- 0.57 0.001% * 0.0927% (0.13 0.02 0.02) = 0.000% HB3 TYR 81 - HB3 MET 1 29.50 +/- 3.06 0.000% * 0.6462% (0.91 0.02 0.02) = 0.000% HB3 PHE 13 - HB3 MET 1 31.88 +/- 3.37 0.000% * 0.3523% (0.50 0.02 0.02) = 0.000% HB3 ASN 75 - HB3 MET 1 36.85 +/- 2.44 0.000% * 0.3259% (0.46 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 16 (4.48, 2.60, 32.46 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HA MET 1 - HG2 MET 1 2.84 +/- 0.50 99.871% * 95.1356% (0.91 3.62 65.70) = 100.000% kept HA VAL 7 - HG3 MET 10 10.52 +/- 0.76 0.064% * 0.3711% (0.64 0.02 0.02) = 0.000% HA VAL 7 - HG2 MET 1 15.40 +/- 2.03 0.011% * 0.5449% (0.95 0.02 0.02) = 0.000% T HA ASN 100 - HG3 MET 10 13.94 +/- 0.72 0.011% * 0.2549% (0.44 0.02 0.02) = 0.000% T HA ASN 74 - HG3 MET 10 15.59 +/- 0.53 0.005% * 0.2836% (0.49 0.02 0.02) = 0.000% T HA LYS+ 60 - HG3 MET 10 17.31 +/- 0.61 0.003% * 0.3426% (0.59 0.02 0.02) = 0.000% HA LEU 22 - HG3 MET 10 12.74 +/- 0.59 0.019% * 0.0502% (0.09 0.02 0.02) = 0.000% HB2 SER 18 - HG3 MET 10 15.14 +/- 0.92 0.007% * 0.1393% (0.24 0.02 0.02) = 0.000% T HA LYS+ 60 - HG2 MET 1 22.10 +/- 4.26 0.002% * 0.5030% (0.87 0.02 0.02) = 0.000% T HA ASN 69 - HG3 MET 10 19.84 +/- 0.45 0.001% * 0.2695% (0.47 0.02 0.02) = 0.000% HA VAL 61 - HG3 MET 10 17.49 +/- 0.41 0.003% * 0.1145% (0.20 0.02 0.02) = 0.000% T HA MET 1 - HG3 MET 10 23.27 +/- 2.25 0.001% * 0.3581% (0.62 0.02 0.02) = 0.000% HA VAL 61 - HG2 MET 1 22.48 +/- 3.80 0.001% * 0.1682% (0.29 0.02 0.02) = 0.000% HA LEU 22 - HG2 MET 1 27.71 +/- 3.36 0.000% * 0.0737% (0.13 0.02 0.02) = 0.000% T HA ASN 69 - HG2 MET 1 35.70 +/- 2.93 0.000% * 0.3956% (0.69 0.02 0.02) = 0.000% T HA ASN 74 - HG2 MET 1 36.60 +/- 2.50 0.000% * 0.4164% (0.72 0.02 0.02) = 0.000% HB2 SER 18 - HG2 MET 1 34.15 +/- 3.42 0.000% * 0.2045% (0.36 0.02 0.02) = 0.000% T HA ASN 100 - HG2 MET 1 37.72 +/- 2.89 0.000% * 0.3743% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 17 (2.10, 2.60, 32.46 ppm): 18 chemical-shift based assignments, quality = 0.548, support = 1.8, residual support = 39.4: * O T HB2 MET 1 - HG2 MET 1 2.76 +/- 0.26 38.417% * 68.5045% (0.91 3.00 65.70) = 60.024% kept O T QB MET 10 - HG3 MET 10 2.53 +/- 0.05 61.378% * 28.5566% (0.22 5.19 87.48) = 39.976% HB2 LYS+ 11 - HG3 MET 10 7.22 +/- 0.62 0.135% * 0.0497% (0.10 0.02 25.20) = 0.000% HB ILE 85 - HG3 MET 10 8.30 +/- 0.85 0.059% * 0.0497% (0.10 0.02 0.02) = 0.000% HB3 PRO 37 - HG2 MET 1 18.09 +/- 3.33 0.001% * 0.4244% (0.85 0.02 0.02) = 0.000% QB ARG+ 88 - HG2 MET 1 14.07 +/- 2.12 0.004% * 0.1316% (0.26 0.02 0.02) = 0.000% T HG2 MET 54 - HG3 MET 10 14.48 +/- 0.66 0.002% * 0.1955% (0.39 0.02 0.02) = 0.000% QB ARG+ 88 - HG3 MET 10 14.56 +/- 0.86 0.002% * 0.0896% (0.18 0.02 0.02) = 0.000% HB2 GLU- 16 - HG3 MET 10 18.05 +/- 1.10 0.000% * 0.2692% (0.54 0.02 0.02) = 0.000% T HG2 MET 54 - HG2 MET 1 21.85 +/- 3.38 0.000% * 0.2870% (0.57 0.02 0.02) = 0.000% T HB2 MET 1 - HG3 MET 10 23.56 +/- 2.58 0.000% * 0.3111% (0.62 0.02 0.02) = 0.000% HB3 PRO 37 - HG3 MET 10 22.76 +/- 0.63 0.000% * 0.2891% (0.58 0.02 0.02) = 0.000% T QB MET 10 - HG2 MET 1 22.29 +/- 2.85 0.000% * 0.1614% (0.32 0.02 0.02) = 0.000% T HB3 MET 101 - HG3 MET 10 18.10 +/- 1.63 0.001% * 0.0564% (0.11 0.02 0.02) = 0.000% HB ILE 85 - HG2 MET 1 23.58 +/- 1.79 0.000% * 0.0730% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 11 - HG2 MET 1 26.20 +/- 3.47 0.000% * 0.0730% (0.15 0.02 0.02) = 0.000% HB2 GLU- 16 - HG2 MET 1 34.98 +/- 3.80 0.000% * 0.3953% (0.79 0.02 0.02) = 0.000% T HB3 MET 101 - HG2 MET 1 41.49 +/- 2.89 0.000% * 0.0829% (0.17 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 18 (2.00, 2.60, 32.46 ppm): 14 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HB3 MET 1 - HG2 MET 1 2.67 +/- 0.30 99.987% * 96.2625% (0.91 3.00 65.70) = 100.000% kept T HG3 MET 54 - HG3 MET 10 14.72 +/- 0.80 0.005% * 0.3461% (0.49 0.02 0.02) = 0.000% HG2 PRO 33 - HG2 MET 1 19.04 +/- 3.32 0.001% * 0.2268% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG3 MET 10 19.99 +/- 0.67 0.001% * 0.4181% (0.59 0.02 0.02) = 0.000% HB VAL 52 - HG3 MET 10 15.86 +/- 0.90 0.003% * 0.1008% (0.14 0.02 0.02) = 0.000% T HG3 MET 54 - HG2 MET 1 21.98 +/- 2.93 0.000% * 0.5082% (0.72 0.02 0.02) = 0.000% HB2 ARG+ 53 - HG3 MET 10 19.86 +/- 0.46 0.001% * 0.2383% (0.34 0.02 0.02) = 0.000% HG2 PRO 33 - HG3 MET 10 18.65 +/- 0.58 0.001% * 0.1545% (0.22 0.02 0.02) = 0.000% T HB3 MET 1 - HG3 MET 10 23.47 +/- 2.88 0.000% * 0.4371% (0.62 0.02 0.02) = 0.000% HB2 ARG+ 53 - HG2 MET 1 25.21 +/- 3.34 0.000% * 0.3499% (0.50 0.02 0.02) = 0.000% HB VAL 65 - HG3 MET 10 21.84 +/- 0.41 0.000% * 0.0793% (0.11 0.02 0.02) = 0.000% HB VAL 52 - HG2 MET 1 27.16 +/- 3.40 0.000% * 0.1480% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 MET 1 33.63 +/- 3.25 0.000% * 0.6139% (0.87 0.02 0.02) = 0.000% HB VAL 65 - HG2 MET 1 31.51 +/- 3.13 0.000% * 0.1165% (0.17 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 19 (2.59, 2.60, 32.46 ppm): 2 diagonal assignments: * HG2 MET 1 - HG2 MET 1 (0.91) kept HG3 MET 10 - HG3 MET 10 (0.61) Peak 20 (2.54, 2.60, 32.46 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HG3 MET 1 - HG2 MET 1 1.75 +/- 0.00 99.921% * 95.8379% (0.91 3.00 65.70) = 100.000% kept HB3 TYR 81 - HG3 MET 10 6.47 +/- 0.79 0.077% * 0.4352% (0.62 0.02 0.02) = 0.000% HB3 PHE 13 - HG3 MET 10 11.39 +/- 1.12 0.002% * 0.2372% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 56 - HG2 MET 1 19.60 +/- 3.81 0.000% * 0.5060% (0.72 0.02 0.02) = 0.000% HB3 ASP- 41 - HG3 MET 10 16.21 +/- 0.61 0.000% * 0.2735% (0.39 0.02 0.02) = 0.000% HB3 ASN 75 - HG3 MET 10 15.83 +/- 1.06 0.000% * 0.2195% (0.31 0.02 0.02) = 0.000% HE2 LYS+ 56 - HG3 MET 10 18.92 +/- 0.95 0.000% * 0.3446% (0.49 0.02 0.02) = 0.000% T HG3 MET 1 - HG3 MET 10 24.84 +/- 2.95 0.000% * 0.4352% (0.62 0.02 0.02) = 0.000% HB3 ASP- 41 - HG2 MET 1 24.67 +/- 2.83 0.000% * 0.4016% (0.57 0.02 0.02) = 0.000% HB3 TYR 81 - HG2 MET 1 30.57 +/- 3.08 0.000% * 0.6389% (0.91 0.02 0.02) = 0.000% HB3 PHE 13 - HG2 MET 1 32.92 +/- 3.52 0.000% * 0.3483% (0.50 0.02 0.02) = 0.000% HB3 ASN 75 - HG2 MET 1 37.91 +/- 2.76 0.000% * 0.3223% (0.46 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 21 (4.48, 2.55, 32.46 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 3.62, residual support = 65.7: * O T HA MET 1 - HG3 MET 1 2.90 +/- 0.68 99.978% * 97.2596% (0.91 3.62 65.70) = 100.000% kept HA VAL 7 - HG3 MET 1 15.59 +/- 2.17 0.017% * 0.5570% (0.95 0.02 0.02) = 0.000% T HA LYS+ 60 - HG3 MET 1 22.32 +/- 4.43 0.002% * 0.5142% (0.87 0.02 0.02) = 0.000% HA VAL 61 - HG3 MET 1 22.65 +/- 3.88 0.002% * 0.1719% (0.29 0.02 0.02) = 0.000% HA LEU 22 - HG3 MET 1 27.91 +/- 3.41 0.000% * 0.0754% (0.13 0.02 0.02) = 0.000% T HA ASN 69 - HG3 MET 1 35.79 +/- 2.79 0.000% * 0.4045% (0.69 0.02 0.02) = 0.000% HA ASN 74 - HG3 MET 1 36.74 +/- 2.39 0.000% * 0.4257% (0.72 0.02 0.02) = 0.000% HB2 SER 18 - HG3 MET 1 34.36 +/- 3.43 0.000% * 0.2091% (0.36 0.02 0.02) = 0.000% HA ASN 100 - HG3 MET 1 37.94 +/- 2.86 0.000% * 0.3826% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 22 (2.10, 2.55, 32.46 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HB2 MET 1 - HG3 MET 1 2.87 +/- 0.17 99.984% * 97.6778% (0.91 3.00 65.70) = 100.000% kept HB3 PRO 37 - HG3 MET 1 18.05 +/- 3.01 0.003% * 0.6051% (0.85 0.02 0.02) = 0.000% QB ARG+ 88 - HG3 MET 1 14.10 +/- 1.87 0.010% * 0.1876% (0.26 0.02 0.02) = 0.000% T HG2 MET 54 - HG3 MET 1 21.98 +/- 3.24 0.001% * 0.4093% (0.57 0.02 0.02) = 0.000% QB MET 10 - HG3 MET 1 22.53 +/- 2.94 0.001% * 0.2302% (0.32 0.02 0.02) = 0.000% HB ILE 85 - HG3 MET 1 23.72 +/- 1.77 0.000% * 0.1041% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 11 - HG3 MET 1 26.45 +/- 3.52 0.000% * 0.1041% (0.15 0.02 0.02) = 0.000% HB2 GLU- 16 - HG3 MET 1 35.22 +/- 3.87 0.000% * 0.5636% (0.79 0.02 0.02) = 0.000% T HB3 MET 101 - HG3 MET 1 41.66 +/- 2.82 0.000% * 0.1182% (0.17 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 23 (2.00, 2.55, 32.46 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HB3 MET 1 - HG3 MET 1 2.58 +/- 0.22 99.998% * 98.0013% (0.91 3.00 65.70) = 100.000% kept T HG2 PRO 33 - HG3 MET 1 19.11 +/- 3.18 0.001% * 0.2309% (0.32 0.02 0.02) = 0.000% T HG3 MET 54 - HG3 MET 1 22.12 +/- 2.99 0.000% * 0.5174% (0.72 0.02 0.02) = 0.000% T HB2 ARG+ 53 - HG3 MET 1 25.24 +/- 3.15 0.000% * 0.3562% (0.50 0.02 0.02) = 0.000% HB VAL 52 - HG3 MET 1 27.23 +/- 2.96 0.000% * 0.1507% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG3 MET 1 33.74 +/- 3.20 0.000% * 0.6249% (0.87 0.02 0.02) = 0.000% HB VAL 65 - HG3 MET 1 31.57 +/- 2.99 0.000% * 0.1186% (0.17 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 24 (2.59, 2.55, 32.46 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 65.7: * O T HG2 MET 1 - HG3 MET 1 1.75 +/- 0.00 100.000% * 97.7164% (0.91 3.00 65.70) = 100.000% kept T HD3 PRO 35 - HG3 MET 1 16.50 +/- 3.64 0.000% * 0.4367% (0.61 0.02 0.02) = 0.000% T HG3 MET 10 - HG3 MET 1 24.84 +/- 2.95 0.000% * 0.6385% (0.89 0.02 0.02) = 0.000% HB2 ASP- 41 - HG3 MET 1 24.37 +/- 3.27 0.000% * 0.1877% (0.26 0.02 0.02) = 0.000% HA VAL 71 - HG3 MET 1 32.95 +/- 2.58 0.000% * 0.3822% (0.54 0.02 0.02) = 0.000% HB3 ASN 100 - HG3 MET 1 36.97 +/- 2.39 0.000% * 0.6385% (0.89 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 25 (2.54, 2.55, 32.46 ppm): 1 diagonal assignment: * HG3 MET 1 - HG3 MET 1 (0.91) kept Peak 26 (4.30, 4.31, 52.93 ppm): 1 diagonal assignment: * HA ALA 2 - HA ALA 2 (0.91) kept Peak 27 (1.38, 4.31, 52.93 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 2.31, residual support = 11.0: * O T QB ALA 2 - HA ALA 2 2.12 +/- 0.01 99.973% * 98.3627% (0.89 2.31 10.96) = 100.000% kept HG2 ARG+ 88 - HA ALA 2 10.48 +/- 2.36 0.027% * 0.5594% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ALA 2 23.90 +/- 2.65 0.000% * 0.5221% (0.55 0.02 0.02) = 0.000% QG LYS+ 55 - HA ALA 2 22.02 +/- 1.97 0.000% * 0.1423% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 17 - HA ALA 2 28.44 +/- 2.39 0.000% * 0.4135% (0.43 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.30, 1.39, 60.73 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 2.31, residual support = 11.0: * O T HA ALA 2 - QB ALA 2 2.12 +/- 0.01 98.938% * 98.2300% (0.93 2.31 10.96) = 99.997% kept HB THR 4 - QB ALA 2 5.29 +/- 0.88 0.874% * 0.2001% (0.22 0.02 0.94) = 0.002% HA PHE 28 - QB ALA 2 8.25 +/- 2.48 0.188% * 0.8297% (0.90 0.02 0.02) = 0.002% HA PRO 12 - QB ALA 2 21.24 +/- 2.33 0.000% * 0.3373% (0.37 0.02 0.02) = 0.000% HA ASP- 73 - QB ALA 2 27.88 +/- 1.78 0.000% * 0.4030% (0.44 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.38, 1.39, 60.73 ppm): 1 diagonal assignment: * QB ALA 2 - QB ALA 2 (0.90) kept Peak 30 (4.64, 4.65, 54.70 ppm): 1 diagonal assignment: * HA ASP- 3 - HA ASP- 3 (0.91) kept Peak 31 (2.68, 4.65, 54.70 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 2.0, residual support = 8.66: * O T QB ASP- 3 - HA ASP- 3 2.39 +/- 0.13 100.000% * 99.8189% (0.91 2.00 8.66) = 100.000% kept T HB3 TYR 97 - HA ASP- 3 26.36 +/- 1.28 0.000% * 0.1811% (0.17 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.64, 2.69, 41.69 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 2.0, residual support = 8.66: * O T HA ASP- 3 - QB ASP- 3 2.39 +/- 0.13 100.000% * 98.5414% (0.91 2.00 8.66) = 100.000% kept HA ILE 96 - QB ASP- 3 24.30 +/- 1.72 0.000% * 0.4578% (0.42 0.02 0.02) = 0.000% HA GLU- 77 - QB ASP- 3 29.93 +/- 1.96 0.000% * 1.0009% (0.93 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 33 (2.68, 2.69, 41.69 ppm): 1 diagonal assignment: * QB ASP- 3 - QB ASP- 3 (0.91) kept Peak 34 (4.33, 4.33, 61.61 ppm): 1 diagonal assignment: * HA THR 4 - HA THR 4 (0.90) kept Peak 35 (4.32, 4.33, 61.61 ppm): 1 diagonal assignment: HA THR 4 - HA THR 4 (0.75) kept Reference assignment not found: HB THR 4 - HA THR 4 Peak 36 (1.17, 4.33, 61.61 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 2.96, residual support = 25.0: * O T QG2 THR 4 - HA THR 4 2.72 +/- 0.40 99.990% * 97.7722% (0.90 2.96 25.02) = 100.000% kept T QG2 THR 39 - HA THR 4 15.97 +/- 1.88 0.005% * 0.6424% (0.88 0.02 0.02) = 0.000% T QE MET 54 - HA THR 4 16.80 +/- 1.35 0.003% * 0.3769% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 56 - HA THR 4 21.74 +/- 1.92 0.001% * 0.6776% (0.93 0.02 0.02) = 0.000% HB3 LEU 43 - HA THR 4 21.86 +/- 1.86 0.001% * 0.1992% (0.27 0.02 0.02) = 0.000% HG3 GLU- 23 - HA THR 4 24.25 +/- 1.87 0.000% * 0.2211% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 48 - HA THR 4 30.30 +/- 2.25 0.000% * 0.1105% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 37 (4.33, 4.33, 28.59 ppm): 1 diagonal assignment: HB THR 4 - HB THR 4 (0.98) kept Reference assignment not found: HA THR 4 - HB THR 4 Peak 38 (4.32, 4.33, 28.59 ppm): 1 diagonal assignment: * HB THR 4 - HB THR 4 (0.90) kept Peak 39 (1.17, 4.33, 28.59 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 3.3, residual support = 25.0: * O T QG2 THR 4 - HB THR 4 2.15 +/- 0.02 99.998% * 97.9981% (0.90 3.30 25.02) = 100.000% kept T QG2 THR 39 - HB THR 4 16.11 +/- 1.68 0.001% * 0.5773% (0.88 0.02 0.02) = 0.000% T QE MET 54 - HB THR 4 16.51 +/- 2.30 0.001% * 0.3387% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB THR 4 21.32 +/- 2.83 0.000% * 0.6089% (0.93 0.02 0.02) = 0.000% HB3 LEU 43 - HB THR 4 22.27 +/- 1.59 0.000% * 0.1790% (0.27 0.02 0.02) = 0.000% HG3 GLU- 23 - HB THR 4 23.83 +/- 3.40 0.000% * 0.1987% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 48 - HB THR 4 30.68 +/- 2.04 0.000% * 0.0993% (0.15 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 40 (4.33, 1.18, 63.23 ppm): 21 chemical-shift based assignments, quality = 0.976, support = 3.29, residual support = 25.0: O T HB THR 4 - QG2 THR 4 2.15 +/- 0.02 74.144% * 96.7904% (0.98 3.30 25.02) = 99.814% kept * O T HA THR 4 - QG2 THR 4 2.72 +/- 0.40 23.940% * 0.5430% (0.90 0.02 25.02) = 0.181% HA ALA 2 - QG2 THR 4 6.03 +/- 1.67 1.183% * 0.2418% (0.40 0.02 0.94) = 0.004% HA ILE 38 - QG2 THR 39 5.18 +/- 0.77 0.683% * 0.1224% (0.20 0.02 101.18) = 0.001% HA PRO 33 - QG2 THR 39 7.52 +/- 0.35 0.043% * 0.0247% (0.04 0.02 7.09) = 0.000% HA ILE 38 - QG2 THR 4 16.47 +/- 1.88 0.001% * 0.4495% (0.75 0.02 0.02) = 0.000% HA ASP- 73 - QG1 VAL 65 12.99 +/- 0.33 0.002% * 0.0855% (0.14 0.02 0.02) = 0.000% T HB THR 4 - QG2 THR 39 16.11 +/- 1.68 0.001% * 0.1598% (0.27 0.02 0.02) = 0.000% T HA THR 4 - QG2 THR 39 15.97 +/- 1.88 0.001% * 0.1478% (0.25 0.02 0.02) = 0.000% HA PRO 33 - QG2 THR 4 15.74 +/- 1.99 0.001% * 0.0908% (0.15 0.02 0.02) = 0.000% HA ALA 2 - QG2 THR 39 16.18 +/- 2.30 0.001% * 0.0658% (0.11 0.02 0.02) = 0.000% HA ASP- 73 - QG2 THR 39 17.74 +/- 0.92 0.000% * 0.1478% (0.25 0.02 0.02) = 0.000% HA ILE 38 - QG1 VAL 65 15.93 +/- 0.86 0.000% * 0.0708% (0.12 0.02 0.02) = 0.000% HA ILE 14 - QG1 VAL 65 14.49 +/- 0.55 0.001% * 0.0316% (0.05 0.02 0.02) = 0.000% HA PRO 33 - QG1 VAL 65 14.04 +/- 0.53 0.001% * 0.0143% (0.02 0.02 0.02) = 0.000% HA ASP- 73 - QG2 THR 4 27.26 +/- 1.77 0.000% * 0.5430% (0.90 0.02 0.02) = 0.000% HA ILE 14 - QG2 THR 4 25.39 +/- 2.86 0.000% * 0.2006% (0.33 0.02 0.02) = 0.000% HA ILE 14 - QG2 THR 39 21.32 +/- 0.81 0.000% * 0.0546% (0.09 0.02 0.02) = 0.000% HB THR 4 - QG1 VAL 65 26.37 +/- 2.12 0.000% * 0.0924% (0.15 0.02 0.02) = 0.000% HA THR 4 - QG1 VAL 65 26.48 +/- 1.34 0.000% * 0.0855% (0.14 0.02 0.02) = 0.000% HA ALA 2 - QG1 VAL 65 26.06 +/- 1.92 0.000% * 0.0381% (0.06 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 41 (4.32, 1.18, 63.23 ppm): 21 chemical-shift based assignments, quality = 0.903, support = 3.29, residual support = 25.0: * O T HB THR 4 - QG2 THR 4 2.15 +/- 0.02 74.157% * 96.7012% (0.90 3.30 25.02) = 99.831% kept O T HA THR 4 - QG2 THR 4 2.72 +/- 0.40 23.942% * 0.4854% (0.75 0.02 25.02) = 0.162% HA ALA 2 - QG2 THR 4 6.03 +/- 1.67 1.183% * 0.3853% (0.59 0.02 0.94) = 0.006% HA ILE 38 - QG2 THR 39 5.18 +/- 0.77 0.683% * 0.0979% (0.15 0.02 101.18) = 0.001% HA PHE 28 - QG2 THR 4 10.11 +/- 2.61 0.027% * 0.1414% (0.22 0.02 0.02) = 0.000% HA ILE 38 - QG2 THR 4 16.47 +/- 1.88 0.001% * 0.3596% (0.55 0.02 0.02) = 0.000% HA ASP- 73 - QG1 VAL 65 12.99 +/- 0.33 0.002% * 0.0998% (0.15 0.02 0.02) = 0.000% T HB THR 4 - QG2 THR 39 16.11 +/- 1.68 0.001% * 0.1596% (0.25 0.02 0.02) = 0.000% T HA THR 4 - QG2 THR 39 15.97 +/- 1.88 0.001% * 0.1322% (0.20 0.02 0.02) = 0.000% HA ALA 2 - QG2 THR 39 16.18 +/- 2.30 0.001% * 0.1049% (0.16 0.02 0.02) = 0.000% HA PHE 28 - QG2 THR 39 13.20 +/- 0.74 0.001% * 0.0385% (0.06 0.02 0.02) = 0.000% HA ASP- 73 - QG2 THR 39 17.74 +/- 0.92 0.000% * 0.1725% (0.27 0.02 0.02) = 0.000% HA ILE 38 - QG1 VAL 65 15.93 +/- 0.86 0.000% * 0.0566% (0.09 0.02 0.02) = 0.000% HA ILE 14 - QG1 VAL 65 14.49 +/- 0.55 0.001% * 0.0198% (0.03 0.02 0.02) = 0.000% HA ASP- 73 - QG2 THR 4 27.26 +/- 1.77 0.000% * 0.6338% (0.98 0.02 0.02) = 0.000% HA ILE 14 - QG2 THR 4 25.39 +/- 2.86 0.000% * 0.1257% (0.19 0.02 0.02) = 0.000% HA PHE 28 - QG1 VAL 65 18.92 +/- 0.40 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% HA ILE 14 - QG2 THR 39 21.32 +/- 0.81 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% HB THR 4 - QG1 VAL 65 26.37 +/- 2.12 0.000% * 0.0923% (0.14 0.02 0.02) = 0.000% HA THR 4 - QG1 VAL 65 26.48 +/- 1.34 0.000% * 0.0764% (0.12 0.02 0.02) = 0.000% HA ALA 2 - QG1 VAL 65 26.06 +/- 1.92 0.000% * 0.0606% (0.09 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 42 (1.17, 1.18, 63.23 ppm): 2 diagonal assignments: * QG2 THR 4 - QG2 THR 4 (0.90) kept QG2 THR 39 - QG2 THR 39 (0.24) Peak 43 (3.91, 3.92, 45.50 ppm): 1 diagonal assignment: * HA2 GLY 5 - HA2 GLY 5 (0.89) kept Peak 44 (4.43, 4.44, 57.17 ppm): 1 diagonal assignment: * HA GLU- 6 - HA GLU- 6 (0.90) kept Peak 45 (1.91, 4.44, 57.17 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 3.63, residual support = 42.9: * O T QB GLU- 6 - HA GLU- 6 2.20 +/- 0.00 99.950% * 97.2168% (0.90 3.63 42.93) = 100.000% kept T HB3 TYR 31 - HA GLU- 6 8.02 +/- 0.69 0.049% * 0.4211% (0.71 0.02 0.02) = 0.000% QG PRO 37 - HA GLU- 6 16.83 +/- 0.50 0.001% * 0.3983% (0.67 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA GLU- 6 20.75 +/- 0.87 0.000% * 0.2176% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 60 - HA GLU- 6 24.18 +/- 0.89 0.000% * 0.5485% (0.93 0.02 0.02) = 0.000% HB VAL 71 - HA GLU- 6 23.94 +/- 0.61 0.000% * 0.5200% (0.88 0.02 0.02) = 0.000% HB3 GLU- 16 - HA GLU- 6 30.03 +/- 1.08 0.000% * 0.5485% (0.93 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA GLU- 6 25.36 +/- 1.11 0.000% * 0.1291% (0.22 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 46 (2.19, 4.44, 57.17 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 3.63, residual support = 42.9: * O T QG GLU- 6 - HA GLU- 6 3.36 +/- 0.04 99.867% * 97.1448% (0.90 3.63 42.93) = 100.000% kept HB2 PHE 84 - HA GLU- 6 10.73 +/- 1.00 0.119% * 0.2175% (0.37 0.02 0.02) = 0.000% HB2 LEU 42 - HA GLU- 6 16.79 +/- 0.75 0.007% * 0.5795% (0.98 0.02 0.02) = 0.000% QB GLU- 68 - HA GLU- 6 23.30 +/- 0.53 0.001% * 0.5782% (0.98 0.02 0.02) = 0.000% HB2 LEU 82 - HA GLU- 6 17.26 +/- 0.51 0.006% * 0.0784% (0.13 0.02 0.02) = 0.000% QG GLU- 77 - HA GLU- 6 25.82 +/- 0.64 0.000% * 0.3980% (0.67 0.02 0.02) = 0.000% HB2 GLU- 77 - HA GLU- 6 28.94 +/- 0.44 0.000% * 0.5197% (0.88 0.02 0.02) = 0.000% HB2 MET 101 - HA GLU- 6 29.30 +/- 1.88 0.000% * 0.4840% (0.82 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 47 (4.43, 1.92, 30.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 3.63, residual support = 42.9: * O T HA GLU- 6 - QB GLU- 6 2.20 +/- 0.00 99.988% * 98.1882% (0.90 3.63 42.93) = 100.000% kept T HA TYR 31 - QB GLU- 6 10.14 +/- 0.55 0.011% * 0.1808% (0.30 0.02 0.02) = 0.000% HA TRP 67 - QB GLU- 6 18.33 +/- 0.46 0.000% * 0.5652% (0.95 0.02 0.02) = 0.000% HA1 GLY 98 - QB GLU- 6 20.14 +/- 0.36 0.000% * 0.5252% (0.88 0.02 0.02) = 0.000% HB THR 64 - QB GLU- 6 22.18 +/- 0.46 0.000% * 0.5406% (0.90 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 48 (1.91, 1.92, 30.93 ppm): 1 diagonal assignment: * QB GLU- 6 - QB GLU- 6 (0.90) kept Peak 49 (2.19, 1.92, 30.93 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 4.0, residual support = 42.9: * O T QG GLU- 6 - QB GLU- 6 2.09 +/- 0.03 99.982% * 97.3998% (0.90 4.00 42.93) = 100.000% kept HB2 PHE 84 - QB GLU- 6 9.12 +/- 0.53 0.016% * 0.1980% (0.37 0.02 0.02) = 0.000% HB2 LEU 42 - QB GLU- 6 14.88 +/- 0.47 0.001% * 0.5277% (0.98 0.02 0.02) = 0.000% HB2 LEU 82 - QB GLU- 6 14.70 +/- 0.32 0.001% * 0.0714% (0.13 0.02 0.02) = 0.000% QB GLU- 68 - QB GLU- 6 20.71 +/- 0.41 0.000% * 0.5265% (0.98 0.02 0.02) = 0.000% T QG GLU- 77 - QB GLU- 6 22.43 +/- 0.41 0.000% * 0.3625% (0.67 0.02 0.02) = 0.000% HB2 MET 101 - QB GLU- 6 24.93 +/- 1.71 0.000% * 0.4408% (0.82 0.02 0.02) = 0.000% T HB2 GLU- 77 - QB GLU- 6 25.01 +/- 0.35 0.000% * 0.4733% (0.88 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.43, 2.20, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 3.63, residual support = 42.9: * O T HA GLU- 6 - QG GLU- 6 3.36 +/- 0.04 99.852% * 98.1881% (0.90 3.63 42.93) = 100.000% kept HA TYR 31 - QG GLU- 6 10.22 +/- 0.63 0.140% * 0.1808% (0.30 0.02 0.02) = 0.000% HA TRP 67 - QG GLU- 6 18.33 +/- 0.69 0.004% * 0.5652% (0.95 0.02 0.02) = 0.000% HA1 GLY 98 - QG GLU- 6 19.26 +/- 0.86 0.003% * 0.5253% (0.88 0.02 0.02) = 0.000% HB THR 64 - QG GLU- 6 22.14 +/- 0.63 0.001% * 0.5407% (0.90 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 51 (1.91, 2.20, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 4.0, residual support = 42.9: * O T QB GLU- 6 - QG GLU- 6 2.09 +/- 0.03 99.974% * 97.4655% (0.90 4.00 42.93) = 100.000% kept HB3 TYR 31 - QG GLU- 6 8.45 +/- 0.53 0.026% * 0.3834% (0.71 0.02 0.02) = 0.000% QG PRO 37 - QG GLU- 6 16.72 +/- 0.54 0.000% * 0.3627% (0.67 0.02 0.02) = 0.000% HB VAL 71 - QG GLU- 6 20.68 +/- 1.15 0.000% * 0.4736% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 60 - QG GLU- 6 21.13 +/- 0.91 0.000% * 0.4995% (0.93 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG GLU- 6 19.46 +/- 1.00 0.000% * 0.1982% (0.37 0.02 0.02) = 0.000% HB3 GLU- 16 - QG GLU- 6 25.66 +/- 1.04 0.000% * 0.4995% (0.93 0.02 0.02) = 0.000% HB2 LYS+ 17 - QG GLU- 6 21.55 +/- 1.12 0.000% * 0.1176% (0.22 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.19, 2.20, 36.69 ppm): 1 diagonal assignment: * QG GLU- 6 - QG GLU- 6 (0.90) kept Peak 53 (4.48, 4.49, 60.59 ppm): 1 diagonal assignment: * HA VAL 7 - HA VAL 7 (0.91) kept Peak 54 (1.87, 4.49, 60.59 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 4.0, residual support = 94.3: * O T HB VAL 7 - HA VAL 7 2.62 +/- 0.16 99.979% * 97.6610% (0.91 4.00 94.29) = 100.000% kept QB MET 54 - HA VAL 7 12.60 +/- 0.61 0.009% * 0.1593% (0.30 0.02 0.02) = 0.000% QB PHE 70 - HA VAL 7 16.90 +/- 0.32 0.001% * 0.5151% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 11 - HA VAL 7 13.11 +/- 0.83 0.007% * 0.1022% (0.19 0.02 0.02) = 0.000% T QB LYS+ 80 - HA VAL 7 18.47 +/- 0.24 0.001% * 0.4629% (0.87 0.02 0.02) = 0.000% HB3 GLU- 59 - HA VAL 7 20.59 +/- 0.83 0.000% * 0.4629% (0.87 0.02 0.02) = 0.000% HB3 PRO 33 - HA VAL 7 15.66 +/- 0.33 0.002% * 0.0904% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA VAL 7 21.28 +/- 1.17 0.000% * 0.3339% (0.62 0.02 0.02) = 0.000% QB LYS+ 72 - HA VAL 7 23.08 +/- 0.37 0.000% * 0.2122% (0.40 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.29, 4.49, 60.59 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.62, residual support = 94.3: * O T QG1 VAL 7 - HA VAL 7 2.22 +/- 0.31 99.994% * 99.7599% (0.87 4.62 94.29) = 100.000% kept QD1 LEU 63 - HA VAL 7 12.16 +/- 0.45 0.005% * 0.1200% (0.24 0.02 0.02) = 0.000% QG1 VAL 71 - HA VAL 7 15.98 +/- 0.37 0.001% * 0.1200% (0.24 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 56 (0.49, 4.49, 60.59 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.92, residual support = 94.3: * O T QG2 VAL 7 - HA VAL 7 3.08 +/- 0.15 100.000% *100.0000% (0.87 4.92 94.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.48, 1.88, 34.23 ppm): 18 chemical-shift based assignments, quality = 0.912, support = 4.0, residual support = 94.2: * O T HA VAL 7 - HB VAL 7 2.62 +/- 0.16 74.875% * 95.2197% (0.91 4.00 94.29) = 99.904% kept HA ASN 100 - QB LYS+ 80 3.54 +/- 0.97 24.683% * 0.2760% (0.53 0.02 0.02) = 0.095% HA TYR 31 - HB VAL 7 6.66 +/- 0.56 0.307% * 0.1121% (0.21 0.02 22.99) = 0.000% HA ASN 74 - QB LYS+ 80 8.20 +/- 0.64 0.081% * 0.2938% (0.56 0.02 0.02) = 0.000% HB2 SER 18 - QB LYS+ 80 9.21 +/- 0.41 0.042% * 0.0708% (0.14 0.02 0.02) = 0.000% HA MET 1 - HB VAL 7 14.46 +/- 1.61 0.003% * 0.4204% (0.81 0.02 0.02) = 0.000% HA ASN 69 - QB LYS+ 80 14.41 +/- 0.36 0.003% * 0.2854% (0.55 0.02 0.02) = 0.000% HA LYS+ 60 - HB VAL 7 16.31 +/- 0.73 0.001% * 0.5022% (0.96 0.02 0.02) = 0.000% HA VAL 61 - HB VAL 7 15.47 +/- 0.54 0.002% * 0.2450% (0.47 0.02 0.02) = 0.000% T HA VAL 7 - QB LYS+ 80 18.47 +/- 0.24 0.001% * 0.3010% (0.58 0.02 0.02) = 0.000% HA LYS+ 60 - QB LYS+ 80 19.98 +/- 0.63 0.000% * 0.3175% (0.61 0.02 0.02) = 0.000% HA ASN 74 - HB VAL 7 21.84 +/- 0.74 0.000% * 0.4646% (0.89 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 7 22.55 +/- 0.69 0.000% * 0.4514% (0.87 0.02 0.02) = 0.000% HA ASN 100 - HB VAL 7 23.20 +/- 0.92 0.000% * 0.4366% (0.84 0.02 0.02) = 0.000% HA VAL 61 - QB LYS+ 80 19.67 +/- 0.43 0.000% * 0.1549% (0.30 0.02 0.02) = 0.000% HB2 SER 18 - HB VAL 7 21.15 +/- 0.98 0.000% * 0.1121% (0.21 0.02 0.02) = 0.000% HA TYR 31 - QB LYS+ 80 22.76 +/- 0.57 0.000% * 0.0708% (0.14 0.02 0.02) = 0.000% HA MET 1 - QB LYS+ 80 29.67 +/- 1.91 0.000% * 0.2658% (0.51 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.87, 1.88, 34.23 ppm): 2 diagonal assignments: * HB VAL 7 - HB VAL 7 (0.91) kept QB LYS+ 80 - QB LYS+ 80 (0.55) Peak 59 (0.29, 1.88, 34.23 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 4.62, residual support = 94.3: * O T QG1 VAL 7 - HB VAL 7 2.12 +/- 0.01 99.938% * 99.3380% (0.87 4.62 94.29) = 100.000% kept T QG1 VAL 71 - QB LYS+ 80 7.63 +/- 0.32 0.048% * 0.0756% (0.15 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 7 10.46 +/- 0.60 0.007% * 0.1195% (0.24 0.02 0.02) = 0.000% QD1 LEU 63 - QB LYS+ 80 11.24 +/- 0.22 0.005% * 0.0756% (0.15 0.02 0.02) = 0.000% T QG1 VAL 7 - QB LYS+ 80 16.44 +/- 0.62 0.000% * 0.2718% (0.55 0.02 0.02) = 0.000% T QG1 VAL 71 - HB VAL 7 14.67 +/- 0.54 0.001% * 0.1195% (0.24 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 60 (0.49, 1.88, 34.23 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 4.92, residual support = 94.3: * O T QG2 VAL 7 - HB VAL 7 2.12 +/- 0.02 99.999% * 99.7439% (0.87 4.92 94.29) = 100.000% kept T QG2 VAL 7 - QB LYS+ 80 16.16 +/- 0.49 0.001% * 0.2561% (0.55 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 61 (4.48, 0.30, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.62, residual support = 94.3: * O T HA VAL 7 - QG1 VAL 7 2.22 +/- 0.31 98.429% * 97.5663% (0.94 4.62 94.29) = 99.998% kept HA TYR 31 - QG1 VAL 7 4.57 +/- 0.42 1.550% * 0.0994% (0.22 0.02 22.99) = 0.002% HA MET 1 - QG1 VAL 7 10.52 +/- 1.24 0.013% * 0.3728% (0.83 0.02 0.02) = 0.000% HA LYS+ 60 - QG1 VAL 7 13.75 +/- 0.88 0.002% * 0.4454% (0.99 0.02 0.02) = 0.000% HA VAL 61 - QG1 VAL 7 13.21 +/- 0.61 0.003% * 0.2173% (0.48 0.02 0.02) = 0.000% HA ASN 74 - QG1 VAL 7 19.80 +/- 0.99 0.000% * 0.4120% (0.91 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 7 20.17 +/- 0.85 0.000% * 0.4003% (0.89 0.02 0.02) = 0.000% HA ASN 100 - QG1 VAL 7 20.87 +/- 1.01 0.000% * 0.3872% (0.86 0.02 0.02) = 0.000% HB2 SER 18 - QG1 VAL 7 18.97 +/- 0.77 0.000% * 0.0994% (0.22 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 62 (1.87, 0.30, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.62, residual support = 94.3: * O T HB VAL 7 - QG1 VAL 7 2.12 +/- 0.01 99.974% * 97.9691% (0.94 4.62 94.29) = 100.000% kept T QB MET 54 - QG1 VAL 7 9.45 +/- 0.63 0.014% * 0.1383% (0.31 0.02 0.02) = 0.000% QB PHE 70 - QG1 VAL 7 13.98 +/- 0.74 0.001% * 0.4472% (0.99 0.02 0.02) = 0.000% T HB3 LYS+ 11 - QG1 VAL 7 11.53 +/- 0.83 0.004% * 0.0887% (0.20 0.02 0.02) = 0.000% HB3 PRO 33 - QG1 VAL 7 11.17 +/- 0.38 0.005% * 0.0785% (0.17 0.02 0.02) = 0.000% HB3 GLU- 59 - QG1 VAL 7 16.46 +/- 0.82 0.000% * 0.4020% (0.89 0.02 0.02) = 0.000% T QB LYS+ 80 - QG1 VAL 7 16.44 +/- 0.62 0.000% * 0.4020% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 17 - QG1 VAL 7 17.83 +/- 0.93 0.000% * 0.2899% (0.64 0.02 0.02) = 0.000% QB LYS+ 72 - QG1 VAL 7 19.29 +/- 0.69 0.000% * 0.1843% (0.41 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 63 (0.29, 0.30, 63.55 ppm): 1 diagonal assignment: * QG1 VAL 7 - QG1 VAL 7 (0.89) kept Peak 64 (0.49, 0.30, 63.55 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 6.31, residual support = 94.3: * O T QG2 VAL 7 - QG1 VAL 7 2.05 +/- 0.07 100.000% *100.0000% (0.89 6.31 94.29) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 65 (4.48, 0.50, 60.97 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.92, residual support = 94.3: * O T HA VAL 7 - QG2 VAL 7 3.08 +/- 0.15 97.233% * 97.7126% (0.94 4.92 94.29) = 99.997% kept HA TYR 31 - QG2 VAL 7 5.69 +/- 0.53 2.703% * 0.0934% (0.22 0.02 22.99) = 0.003% HA MET 1 - QG2 VAL 7 11.69 +/- 1.36 0.040% * 0.3504% (0.83 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 VAL 7 15.34 +/- 0.61 0.007% * 0.4186% (0.99 0.02 0.02) = 0.000% HA VAL 61 - QG2 VAL 7 14.41 +/- 0.46 0.010% * 0.2042% (0.48 0.02 0.02) = 0.000% HA ASN 74 - QG2 VAL 7 18.83 +/- 0.95 0.002% * 0.3873% (0.91 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 7 19.47 +/- 0.86 0.002% * 0.3762% (0.89 0.02 0.02) = 0.000% HA ASN 100 - QG2 VAL 7 20.28 +/- 0.96 0.001% * 0.3639% (0.86 0.02 0.02) = 0.000% HB2 SER 18 - QG2 VAL 7 18.98 +/- 0.98 0.002% * 0.0934% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.87, 0.50, 60.97 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.92, residual support = 94.3: * O T HB VAL 7 - QG2 VAL 7 2.12 +/- 0.02 99.979% * 98.0918% (0.94 4.92 94.29) = 100.000% kept QB MET 54 - QG2 VAL 7 9.85 +/- 0.72 0.011% * 0.1300% (0.31 0.02 0.02) = 0.000% QB PHE 70 - QG2 VAL 7 13.20 +/- 0.66 0.002% * 0.4202% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 11 - QG2 VAL 7 12.13 +/- 0.99 0.003% * 0.0833% (0.20 0.02 0.02) = 0.000% HB3 PRO 33 - QG2 VAL 7 11.77 +/- 0.31 0.003% * 0.0738% (0.17 0.02 0.02) = 0.000% T QB LYS+ 80 - QG2 VAL 7 16.16 +/- 0.49 0.001% * 0.3777% (0.89 0.02 0.02) = 0.000% HB3 GLU- 59 - QG2 VAL 7 18.28 +/- 0.50 0.000% * 0.3777% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 17 - QG2 VAL 7 18.43 +/- 0.97 0.000% * 0.2724% (0.64 0.02 0.02) = 0.000% QB LYS+ 72 - QG2 VAL 7 18.65 +/- 0.70 0.000% * 0.1731% (0.41 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.29, 0.50, 60.97 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 6.31, residual support = 94.3: * O T QG1 VAL 7 - QG2 VAL 7 2.05 +/- 0.07 99.989% * 99.8240% (0.89 6.31 94.29) = 100.000% kept QD1 LEU 63 - QG2 VAL 7 9.63 +/- 0.64 0.010% * 0.0880% (0.25 0.02 0.02) = 0.000% QG1 VAL 71 - QG2 VAL 7 13.12 +/- 0.64 0.001% * 0.0880% (0.25 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 68 (0.49, 0.50, 60.97 ppm): 1 diagonal assignment: * QG2 VAL 7 - QG2 VAL 7 (0.89) kept Peak 69 (6.21, 6.22, 54.04 ppm): 1 diagonal assignment: * HA GLN 8 - HA GLN 8 (0.90) kept Peak 70 (2.38, 6.22, 54.04 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 4.21, residual support = 124.6: * O T HB2 GLN 8 - HA GLN 8 2.83 +/- 0.19 99.962% * 98.7052% (0.90 4.21 124.60) = 100.000% kept HB3 ASP- 89 - HA GLN 8 11.54 +/- 0.68 0.025% * 0.5037% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 56 - HA GLN 8 16.75 +/- 1.27 0.003% * 0.3491% (0.67 0.02 0.02) = 0.000% QG PRO 35 - HA GLN 8 13.45 +/- 0.33 0.009% * 0.1132% (0.22 0.02 0.02) = 0.000% HG3 GLU- 68 - HA GLN 8 21.09 +/- 0.35 0.001% * 0.3288% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 71 (2.24, 6.22, 54.04 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.74, residual support = 124.6: * O T HB3 GLN 8 - HA GLN 8 2.37 +/- 0.06 99.706% * 99.4376% (0.90 4.74 124.60) = 100.000% kept T HG2 GLN 83 - HA GLN 8 6.84 +/- 1.10 0.285% * 0.1550% (0.33 0.02 0.02) = 0.000% HB2 PRO 25 - HA GLN 8 11.26 +/- 0.67 0.010% * 0.4074% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 72 (2.13, 6.22, 54.04 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 4.28, residual support = 124.6: * O T QG GLN 8 - HA GLN 8 2.93 +/- 0.38 97.919% * 98.0512% (0.93 4.28 124.60) = 99.992% kept HB ILE 85 - HA GLN 8 6.04 +/- 0.22 1.562% * 0.4197% (0.85 0.02 43.71) = 0.007% QB MET 10 - HA GLN 8 7.44 +/- 0.27 0.428% * 0.2935% (0.59 0.02 0.02) = 0.001% HB2 LEU 82 - HA GLN 8 9.90 +/- 0.28 0.085% * 0.1493% (0.30 0.02 0.02) = 0.000% HB2 ASN 74 - HA GLN 8 16.15 +/- 0.47 0.004% * 0.4466% (0.90 0.02 0.02) = 0.000% HB2 GLU- 59 - HA GLN 8 19.60 +/- 0.56 0.001% * 0.2355% (0.48 0.02 0.02) = 0.000% HB3 MET 101 - HA GLN 8 23.25 +/- 1.76 0.001% * 0.4041% (0.82 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 73 (6.21, 2.39, 32.92 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 4.21, residual support = 124.6: * O T HA GLN 8 - HB2 GLN 8 2.83 +/- 0.19 100.000% *100.0000% (0.90 4.21 124.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 74 (2.38, 2.39, 32.92 ppm): 1 diagonal assignment: * HB2 GLN 8 - HB2 GLN 8 (0.90) kept Peak 75 (2.24, 2.39, 32.92 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 5.3, residual support = 124.6: * O T HB3 GLN 8 - HB2 GLN 8 1.75 +/- 0.00 99.887% * 99.4963% (0.90 5.30 124.60) = 100.000% kept T HG2 GLN 83 - HB2 GLN 8 6.14 +/- 1.42 0.112% * 0.1388% (0.33 0.02 0.02) = 0.000% HB2 PRO 25 - HB2 GLN 8 11.89 +/- 0.68 0.001% * 0.3649% (0.88 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 76 (2.13, 2.39, 32.92 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 5.57, residual support = 124.6: * O T QG GLN 8 - HB2 GLN 8 2.43 +/- 0.08 99.355% * 98.4936% (0.93 5.57 124.60) = 99.998% kept HB ILE 85 - HB2 GLN 8 6.38 +/- 0.60 0.385% * 0.3244% (0.85 0.02 43.71) = 0.001% QB MET 10 - HB2 GLN 8 6.73 +/- 0.43 0.243% * 0.2269% (0.59 0.02 0.02) = 0.001% HB2 LEU 82 - HB2 GLN 8 10.66 +/- 0.86 0.016% * 0.1154% (0.30 0.02 0.02) = 0.000% HB2 ASN 74 - HB2 GLN 8 16.98 +/- 0.87 0.001% * 0.3453% (0.90 0.02 0.02) = 0.000% HB3 MET 101 - HB2 GLN 8 23.09 +/- 2.32 0.000% * 0.3124% (0.82 0.02 0.02) = 0.000% HB2 GLU- 59 - HB2 GLN 8 20.75 +/- 0.63 0.000% * 0.1821% (0.48 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 77 (6.21, 2.25, 32.92 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 4.74, residual support = 124.6: * O T HA GLN 8 - HB3 GLN 8 2.37 +/- 0.06 99.715% * 99.9588% (0.90 4.74 124.60) = 100.000% kept T HA GLN 8 - HG2 GLN 83 6.84 +/- 1.10 0.285% * 0.0412% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 78 (2.38, 2.25, 32.92 ppm): 10 chemical-shift based assignments, quality = 0.905, support = 5.3, residual support = 124.6: * O T HB2 GLN 8 - HB3 GLN 8 1.75 +/- 0.00 99.887% * 98.8333% (0.90 5.30 124.60) = 100.000% kept T HB2 GLN 8 - HG2 GLN 83 6.14 +/- 1.42 0.112% * 0.0365% (0.09 0.02 0.02) = 0.000% HB3 ASP- 89 - HB3 GLN 8 12.69 +/- 0.91 0.001% * 0.4006% (0.97 0.02 0.02) = 0.000% QG PRO 35 - HB3 GLN 8 15.35 +/- 0.35 0.000% * 0.0900% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 56 - HB3 GLN 8 19.01 +/- 1.27 0.000% * 0.2776% (0.67 0.02 0.02) = 0.000% HG3 GLU- 68 - HB3 GLN 8 22.44 +/- 0.33 0.000% * 0.2615% (0.63 0.02 0.02) = 0.000% HB3 ASP- 89 - HG2 GLN 83 16.73 +/- 1.10 0.000% * 0.0391% (0.09 0.02 0.02) = 0.000% HG3 GLU- 68 - HG2 GLN 83 20.04 +/- 0.78 0.000% * 0.0255% (0.06 0.02 0.02) = 0.000% HE3 LYS+ 56 - HG2 GLN 83 21.45 +/- 1.22 0.000% * 0.0271% (0.07 0.02 0.02) = 0.000% QG PRO 35 - HG2 GLN 83 18.58 +/- 0.93 0.000% * 0.0088% (0.02 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 79 (2.24, 2.25, 32.92 ppm): 2 diagonal assignments: * HB3 GLN 8 - HB3 GLN 8 (0.90) kept HG2 GLN 83 - HG2 GLN 83 (0.03) Peak 80 (2.13, 2.25, 32.92 ppm): 14 chemical-shift based assignments, quality = 0.927, support = 6.1, residual support = 124.6: * O T QG GLN 8 - HB3 GLN 8 2.35 +/- 0.09 95.946% * 98.4588% (0.93 6.10 124.60) = 99.996% kept HB ILE 85 - HB3 GLN 8 5.21 +/- 0.34 0.896% * 0.2962% (0.85 0.02 43.71) = 0.003% QB MET 10 - HG2 GLN 83 5.28 +/- 0.78 1.644% * 0.0202% (0.06 0.02 4.80) = 0.000% QB MET 10 - HB3 GLN 8 7.30 +/- 0.77 0.150% * 0.2071% (0.59 0.02 0.02) = 0.000% HB ILE 85 - HG2 GLN 83 5.69 +/- 1.06 0.921% * 0.0289% (0.08 0.02 7.08) = 0.000% T QG GLN 8 - HG2 GLN 83 6.86 +/- 0.96 0.233% * 0.0316% (0.09 0.02 0.02) = 0.000% HB2 LEU 82 - HG2 GLN 83 7.01 +/- 0.74 0.188% * 0.0103% (0.03 0.02 28.51) = 0.000% HB2 LEU 82 - HB3 GLN 8 10.51 +/- 0.41 0.013% * 0.1054% (0.30 0.02 0.02) = 0.000% HB2 ASN 74 - HB3 GLN 8 16.40 +/- 0.50 0.001% * 0.3152% (0.90 0.02 0.02) = 0.000% HB2 ASN 74 - HG2 GLN 83 11.94 +/- 1.07 0.007% * 0.0308% (0.09 0.02 0.02) = 0.000% HB3 MET 101 - HB3 GLN 8 22.80 +/- 1.79 0.000% * 0.2852% (0.82 0.02 0.02) = 0.000% HB2 GLU- 59 - HB3 GLN 8 21.37 +/- 0.69 0.000% * 0.1662% (0.48 0.02 0.02) = 0.000% HB3 MET 101 - HG2 GLN 83 17.26 +/- 1.93 0.001% * 0.0279% (0.08 0.02 0.02) = 0.000% HB2 GLU- 59 - HG2 GLN 83 23.31 +/- 0.90 0.000% * 0.0162% (0.05 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 81 (6.21, 2.14, 34.42 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 4.28, residual support = 124.6: * O T HA GLN 8 - QG GLN 8 2.93 +/- 0.38 100.000% *100.0000% (0.89 4.28 124.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 82 (2.38, 2.14, 34.42 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 5.57, residual support = 124.6: * O T HB2 GLN 8 - QG GLN 8 2.43 +/- 0.08 99.981% * 99.0184% (0.89 5.57 124.60) = 100.000% kept HB3 ASP- 89 - QG GLN 8 10.91 +/- 0.87 0.014% * 0.3819% (0.96 0.02 0.02) = 0.000% QG PRO 35 - QG GLN 8 13.29 +/- 0.35 0.004% * 0.0858% (0.21 0.02 0.02) = 0.000% HE3 LYS+ 56 - QG GLN 8 17.03 +/- 1.30 0.001% * 0.2647% (0.66 0.02 0.02) = 0.000% HG3 GLU- 68 - QG GLN 8 21.38 +/- 0.50 0.000% * 0.2493% (0.62 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 83 (2.24, 2.14, 34.42 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 6.1, residual support = 124.6: * O T HB3 GLN 8 - QG GLN 8 2.35 +/- 0.09 99.747% * 99.5620% (0.89 6.10 124.60) = 100.000% kept T HG2 GLN 83 - QG GLN 8 6.86 +/- 0.96 0.244% * 0.1207% (0.33 0.02 0.02) = 0.000% HB2 PRO 25 - QG GLN 8 11.41 +/- 0.76 0.008% * 0.3173% (0.87 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 84 (2.13, 2.14, 34.42 ppm): 1 diagonal assignment: * QG GLN 8 - QG GLN 8 (0.91) kept Peak 85 (5.01, 5.02, 57.41 ppm): 1 diagonal assignment: * HA PHE 9 - HA PHE 9 (0.93) kept Peak 86 (3.08, 5.02, 57.41 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.38, residual support = 45.1: * O T HB2 PHE 9 - HA PHE 9 2.47 +/- 0.04 99.970% * 99.3062% (0.93 4.38 45.09) = 100.000% kept HB2 PHE 92 - HA PHE 9 11.25 +/- 1.27 0.017% * 0.3662% (0.75 0.02 0.16) = 0.000% QB PHE 32 - HA PHE 9 11.40 +/- 0.36 0.011% * 0.1798% (0.37 0.02 1.50) = 0.000% HB3 TRP 67 - HA PHE 9 14.76 +/- 0.57 0.002% * 0.1479% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 87 (2.94, 5.02, 57.41 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 4.38, residual support = 45.1: * O HB3 PHE 9 - HA PHE 9 2.56 +/- 0.05 99.957% * 98.1871% (0.93 4.38 45.09) = 100.000% kept QE LYS+ 17 - HA PHE 9 11.63 +/- 1.14 0.014% * 0.3957% (0.82 0.02 0.02) = 0.000% QB ASN 29 - HA PHE 9 11.20 +/- 0.55 0.015% * 0.1778% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 60 - HA PHE 9 13.94 +/- 1.39 0.005% * 0.2873% (0.59 0.02 0.02) = 0.000% HD3 ARG+ 88 - HA PHE 9 13.26 +/- 1.00 0.006% * 0.1616% (0.33 0.02 0.02) = 0.000% HB2 ASP- 89 - HA PHE 9 15.05 +/- 0.67 0.003% * 0.3254% (0.67 0.02 0.02) = 0.000% QE LYS+ 55 - HA PHE 9 17.19 +/- 0.33 0.001% * 0.2873% (0.59 0.02 0.02) = 0.000% HD3 ARG+ 48 - HA PHE 9 21.59 +/- 0.44 0.000% * 0.1778% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 88 (5.01, 3.09, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 4.38, residual support = 45.1: * O T HA PHE 9 - HB2 PHE 9 2.47 +/- 0.04 99.975% * 99.1835% (0.91 4.38 45.09) = 100.000% kept HA VAL 94 - HB2 PHE 9 10.31 +/- 0.38 0.020% * 0.3475% (0.70 0.02 0.02) = 0.000% HA LEU 63 - HB2 PHE 9 12.66 +/- 0.44 0.006% * 0.4690% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (3.08, 3.09, 41.54 ppm): 1 diagonal assignment: * HB2 PHE 9 - HB2 PHE 9 (0.91) kept Peak 90 (2.94, 3.09, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 45.1: * O HB3 PHE 9 - HB2 PHE 9 1.75 +/- 0.00 99.990% * 97.3738% (0.91 3.00 45.09) = 100.000% kept QE LYS+ 17 - HB2 PHE 9 10.24 +/- 1.04 0.003% * 0.5732% (0.81 0.02 0.02) = 0.000% QB ASN 29 - HB2 PHE 9 9.47 +/- 0.57 0.004% * 0.2576% (0.36 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB2 PHE 9 11.65 +/- 1.38 0.001% * 0.4162% (0.59 0.02 0.02) = 0.000% HD3 ARG+ 88 - HB2 PHE 9 13.65 +/- 0.98 0.001% * 0.2341% (0.33 0.02 0.02) = 0.000% HB2 ASP- 89 - HB2 PHE 9 15.18 +/- 0.60 0.000% * 0.4714% (0.66 0.02 0.02) = 0.000% QE LYS+ 55 - HB2 PHE 9 15.32 +/- 0.36 0.000% * 0.4162% (0.59 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB2 PHE 9 21.40 +/- 0.46 0.000% * 0.2576% (0.36 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 91 (5.01, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 4.38, residual support = 45.1: * O T HA PHE 9 - HB3 PHE 9 2.56 +/- 0.05 99.973% * 99.1835% (0.91 4.38 45.09) = 100.000% kept HA VAL 94 - HB3 PHE 9 10.55 +/- 0.40 0.021% * 0.3475% (0.70 0.02 0.02) = 0.000% HA LEU 63 - HB3 PHE 9 13.01 +/- 0.40 0.006% * 0.4690% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 92 (3.08, 2.94, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 45.1: * O T HB2 PHE 9 - HB3 PHE 9 1.75 +/- 0.00 99.990% * 98.9897% (0.91 3.00 45.09) = 100.000% kept HB2 PHE 92 - HB3 PHE 9 10.12 +/- 1.23 0.004% * 0.5331% (0.74 0.02 0.16) = 0.000% QB PHE 32 - HB3 PHE 9 9.12 +/- 0.35 0.005% * 0.2618% (0.36 0.02 1.50) = 0.000% HB3 TRP 67 - HB3 PHE 9 13.77 +/- 0.58 0.000% * 0.2153% (0.30 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 93 (2.94, 2.94, 41.54 ppm): 1 diagonal assignment: * HB3 PHE 9 - HB3 PHE 9 (0.91) kept Peak 94 (5.82, 5.83, 53.84 ppm): 1 diagonal assignment: * HA MET 10 - HA MET 10 (0.90) kept Peak 95 (2.11, 5.83, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 4.94, residual support = 87.5: * O T QB MET 10 - HA MET 10 2.48 +/- 0.08 99.840% * 98.4773% (0.90 4.94 87.48) = 100.000% kept HB ILE 85 - HA MET 10 9.11 +/- 0.42 0.044% * 0.2966% (0.67 0.02 0.02) = 0.000% QG GLN 8 - HA MET 10 7.82 +/- 0.22 0.107% * 0.0961% (0.22 0.02 0.02) = 0.000% HB2 ASN 74 - HA MET 10 12.46 +/- 0.28 0.006% * 0.2619% (0.59 0.02 0.02) = 0.000% HB3 MET 101 - HA MET 10 18.23 +/- 1.42 0.001% * 0.3135% (0.71 0.02 0.02) = 0.000% HB2 GLU- 16 - HA MET 10 16.26 +/- 0.63 0.001% * 0.1077% (0.24 0.02 0.02) = 0.000% HB2 MET 1 - HA MET 10 23.25 +/- 2.69 0.000% * 0.3135% (0.71 0.02 0.02) = 0.000% HB3 PRO 37 - HA MET 10 21.22 +/- 0.42 0.000% * 0.1333% (0.30 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.58, 5.83, 53.84 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 3.76, residual support = 87.5: * O T HG3 MET 10 - HA MET 10 2.38 +/- 0.20 99.967% * 98.3090% (0.90 3.76 87.48) = 100.000% kept HB3 PHE 13 - HA MET 10 10.19 +/- 1.12 0.024% * 0.1575% (0.27 0.02 0.02) = 0.000% HB3 ASN 100 - HA MET 10 13.52 +/- 0.51 0.003% * 0.5228% (0.90 0.02 0.02) = 0.000% HA VAL 71 - HA MET 10 12.40 +/- 0.23 0.006% * 0.1121% (0.19 0.02 0.02) = 0.000% HD3 PRO 35 - HA MET 10 18.98 +/- 0.46 0.000% * 0.5551% (0.96 0.02 0.02) = 0.000% T HG2 MET 1 - HA MET 10 24.27 +/- 2.94 0.000% * 0.3435% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (5.82, 2.12, 35.95 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 4.94, residual support = 87.5: * O T HA MET 10 - QB MET 10 2.48 +/- 0.08 99.981% * 99.9407% (0.90 4.94 87.48) = 100.000% kept HA PHE 92 - QB MET 10 10.34 +/- 0.37 0.019% * 0.0593% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (2.11, 2.12, 35.95 ppm): 1 diagonal assignment: * QB MET 10 - QB MET 10 (0.90) kept Peak 99 (2.58, 2.12, 35.95 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 5.19, residual support = 87.5: * O T HG3 MET 10 - QB MET 10 2.53 +/- 0.05 99.933% * 98.7700% (0.90 5.19 87.48) = 100.000% kept HB3 PHE 13 - QB MET 10 9.38 +/- 0.95 0.051% * 0.1145% (0.27 0.02 0.02) = 0.000% HB3 ASN 100 - QB MET 10 12.30 +/- 0.63 0.008% * 0.3803% (0.90 0.02 0.02) = 0.000% HA VAL 71 - QB MET 10 12.52 +/- 0.37 0.007% * 0.0815% (0.19 0.02 0.02) = 0.000% HD3 PRO 35 - QB MET 10 18.41 +/- 0.40 0.001% * 0.4038% (0.96 0.02 0.02) = 0.000% T HG2 MET 1 - QB MET 10 22.29 +/- 2.85 0.000% * 0.2499% (0.59 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 100 (5.82, 2.59, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 3.76, residual support = 87.5: * O T HA MET 10 - HG3 MET 10 2.38 +/- 0.20 99.978% * 99.3543% (0.90 3.76 87.48) = 100.000% kept HA PHE 92 - HG3 MET 10 9.89 +/- 0.67 0.021% * 0.0775% (0.13 0.02 0.02) = 0.000% T HA MET 10 - HG2 MET 1 24.27 +/- 2.94 0.000% * 0.4956% (0.85 0.02 0.02) = 0.000% HA PHE 92 - HG2 MET 1 21.64 +/- 2.42 0.000% * 0.0727% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.11, 2.59, 32.48 ppm): 16 chemical-shift based assignments, quality = 0.714, support = 4.1, residual support = 69.1: * O T QB MET 10 - HG3 MET 10 2.53 +/- 0.05 61.359% * 68.7111% (0.90 5.19 87.48) = 78.936% kept O T HB2 MET 1 - HG2 MET 1 2.76 +/- 0.26 38.425% * 29.2776% (0.67 3.00 65.70) = 21.063% HB ILE 85 - HG3 MET 10 8.30 +/- 0.85 0.059% * 0.1968% (0.67 0.02 0.02) = 0.000% QG GLN 8 - HG3 MET 10 7.14 +/- 0.78 0.149% * 0.0638% (0.22 0.02 0.02) = 0.000% HB2 ASN 74 - HG3 MET 10 13.05 +/- 0.47 0.003% * 0.1738% (0.59 0.02 0.02) = 0.000% T HB3 MET 101 - HG3 MET 10 18.10 +/- 1.63 0.001% * 0.2081% (0.71 0.02 0.02) = 0.000% HB3 PRO 37 - HG2 MET 1 18.09 +/- 3.33 0.001% * 0.0830% (0.28 0.02 0.02) = 0.000% QG GLN 8 - HG2 MET 1 16.55 +/- 1.78 0.001% * 0.0598% (0.20 0.02 0.02) = 0.000% T QB MET 10 - HG2 MET 1 22.29 +/- 2.85 0.000% * 0.2481% (0.85 0.02 0.02) = 0.000% HB2 GLU- 16 - HG3 MET 10 18.05 +/- 1.10 0.000% * 0.0715% (0.24 0.02 0.02) = 0.000% T HB2 MET 1 - HG3 MET 10 23.56 +/- 2.58 0.000% * 0.2081% (0.71 0.02 0.02) = 0.000% HB ILE 85 - HG2 MET 1 23.58 +/- 1.79 0.000% * 0.1846% (0.63 0.02 0.02) = 0.000% HB3 PRO 37 - HG3 MET 10 22.76 +/- 0.63 0.000% * 0.0884% (0.30 0.02 0.02) = 0.000% HB2 ASN 74 - HG2 MET 1 33.90 +/- 2.50 0.000% * 0.1630% (0.56 0.02 0.02) = 0.000% HB2 GLU- 16 - HG2 MET 1 34.98 +/- 3.80 0.000% * 0.0670% (0.23 0.02 0.02) = 0.000% T HB3 MET 101 - HG2 MET 1 41.49 +/- 2.89 0.000% * 0.1952% (0.67 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 102 (2.58, 2.59, 32.48 ppm): 2 diagonal assignments: * HG3 MET 10 - HG3 MET 10 (0.90) kept HG2 MET 1 - HG2 MET 1 (0.56) Peak 103 (5.13, 5.14, 53.84 ppm): 2 diagonal assignments: * HA LYS+ 11 - HA LYS+ 11 (0.90) kept HA LEU 82 - HA LEU 82 (0.46) Peak 104 (2.06, 5.14, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.905, support = 5.17, residual support = 101.0: * O T HB2 LYS+ 11 - HA LYS+ 11 2.92 +/- 0.09 80.941% * 97.6666% (0.90 5.17 101.05) = 99.971% kept T QG PRO 12 - HA LYS+ 11 3.84 +/- 0.04 15.666% * 0.0810% (0.19 0.02 44.47) = 0.016% HG3 GLN 83 - HA LEU 82 5.99 +/- 0.72 1.882% * 0.3139% (0.75 0.02 28.51) = 0.007% T HB2 LYS+ 11 - HA LEU 82 6.12 +/- 0.63 1.166% * 0.3139% (0.75 0.02 14.36) = 0.005% HG3 GLN 83 - HA LYS+ 11 8.88 +/- 0.80 0.126% * 0.3780% (0.90 0.02 0.02) = 0.001% T QG PRO 12 - HA LEU 82 8.17 +/- 0.38 0.174% * 0.0673% (0.16 0.02 0.33) = 0.000% HG2 MET 54 - HA LYS+ 11 12.10 +/- 0.82 0.018% * 0.1683% (0.40 0.02 0.02) = 0.000% HB2 GLU- 16 - HA LYS+ 11 12.61 +/- 0.90 0.014% * 0.0912% (0.22 0.02 0.02) = 0.000% HG2 MET 54 - HA LEU 82 14.21 +/- 0.43 0.006% * 0.1398% (0.33 0.02 0.02) = 0.000% QB ARG+ 88 - HA LEU 82 17.37 +/- 0.95 0.002% * 0.2599% (0.62 0.02 0.02) = 0.000% QB ARG+ 88 - HA LYS+ 11 18.06 +/- 0.62 0.001% * 0.3129% (0.75 0.02 0.02) = 0.000% HB2 GLU- 16 - HA LEU 82 14.94 +/- 0.42 0.005% * 0.0757% (0.18 0.02 0.02) = 0.000% HB3 PRO 37 - HA LYS+ 11 21.93 +/- 0.55 0.000% * 0.0717% (0.17 0.02 0.02) = 0.000% HB3 PRO 37 - HA LEU 82 23.62 +/- 0.47 0.000% * 0.0596% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.84, 5.14, 53.84 ppm): 18 chemical-shift based assignments, quality = 0.927, support = 5.14, residual support = 101.0: * O T HB3 LYS+ 11 - HA LYS+ 11 2.52 +/- 0.26 97.432% * 95.3836% (0.93 5.14 101.05) = 99.994% kept QE MET 10 - HA LEU 82 6.40 +/- 0.88 1.298% * 0.2109% (0.53 0.02 0.02) = 0.003% T HB3 LYS+ 11 - HA LEU 82 6.89 +/- 0.90 0.514% * 0.3085% (0.77 0.02 14.36) = 0.002% QE MET 10 - HA LYS+ 11 6.94 +/- 0.70 0.314% * 0.2540% (0.63 0.02 25.20) = 0.001% HD3 PRO 25 - HA LYS+ 11 7.28 +/- 0.95 0.351% * 0.1474% (0.37 0.02 0.02) = 0.001% T HB ILE 24 - HA LYS+ 11 9.45 +/- 0.60 0.047% * 0.2540% (0.63 0.02 0.02) = 0.000% T QB MET 54 - HA LYS+ 11 11.77 +/- 0.63 0.012% * 0.3279% (0.82 0.02 0.02) = 0.000% QB LYS+ 72 - HA LEU 82 12.75 +/- 0.24 0.007% * 0.2368% (0.59 0.02 0.02) = 0.000% T QB MET 54 - HA LEU 82 13.25 +/- 0.42 0.005% * 0.2724% (0.68 0.02 0.02) = 0.000% HD3 PRO 25 - HA LEU 82 11.84 +/- 0.60 0.010% * 0.1224% (0.31 0.02 0.02) = 0.000% T HB ILE 24 - HA LEU 82 13.20 +/- 0.45 0.005% * 0.2109% (0.53 0.02 0.02) = 0.000% HG3 PRO 33 - HA LYS+ 11 16.48 +/- 0.54 0.002% * 0.3917% (0.98 0.02 0.02) = 0.000% QB LYS+ 72 - HA LYS+ 11 16.36 +/- 0.45 0.002% * 0.2851% (0.71 0.02 0.02) = 0.000% HB3 PRO 33 - HA LYS+ 11 18.96 +/- 0.54 0.001% * 0.3789% (0.95 0.02 0.02) = 0.000% HG3 PRO 33 - HA LEU 82 18.30 +/- 0.46 0.001% * 0.3254% (0.81 0.02 0.02) = 0.000% HB3 ARG+ 90 - HA LYS+ 11 19.31 +/- 0.64 0.001% * 0.3144% (0.78 0.02 0.02) = 0.000% HB3 ARG+ 90 - HA LEU 82 19.07 +/- 0.30 0.001% * 0.2611% (0.65 0.02 0.02) = 0.000% HB3 PRO 33 - HA LEU 82 21.04 +/- 0.45 0.000% * 0.3147% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 106 (1.65, 5.14, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.979, support = 4.61, residual support = 100.9: * QD LYS+ 11 - HA LYS+ 11 3.61 +/- 0.76 70.882% * 96.1054% (0.98 4.62 101.05) = 99.838% kept QB PRO 12 - HA LYS+ 11 4.61 +/- 0.01 21.331% * 0.4014% (0.95 0.02 44.47) = 0.125% QD LYS+ 17 - HA LYS+ 11 7.08 +/- 1.20 2.373% * 0.3839% (0.90 0.02 0.02) = 0.013% QD LYS+ 11 - HA LEU 82 7.24 +/- 0.71 2.118% * 0.3454% (0.81 0.02 14.36) = 0.011% QB PRO 12 - HA LEU 82 7.21 +/- 0.46 1.592% * 0.3334% (0.79 0.02 0.33) = 0.008% HG2 PRO 25 - HA LYS+ 11 7.81 +/- 0.75 1.205% * 0.1561% (0.37 0.02 0.02) = 0.003% QD LYS+ 17 - HA LEU 82 9.51 +/- 1.42 0.377% * 0.3189% (0.75 0.02 0.02) = 0.002% HB2 LEU 43 - HA LEU 82 13.31 +/- 0.17 0.038% * 0.3268% (0.77 0.02 0.02) = 0.000% HG2 PRO 25 - HA LEU 82 12.73 +/- 0.63 0.056% * 0.1296% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 56 - HA LYS+ 11 16.81 +/- 1.24 0.010% * 0.3020% (0.71 0.02 0.02) = 0.000% HB2 LEU 43 - HA LYS+ 11 17.96 +/- 0.52 0.006% * 0.3934% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 11 17.25 +/- 0.62 0.008% * 0.3020% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LEU 82 20.09 +/- 0.47 0.003% * 0.2508% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 56 - HA LEU 82 20.76 +/- 1.08 0.003% * 0.2508% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 107 (2.98, 5.14, 53.84 ppm): 16 chemical-shift based assignments, quality = 0.927, support = 4.47, residual support = 101.0: * QE LYS+ 11 - HA LYS+ 11 3.06 +/- 0.46 91.681% * 97.4333% (0.93 4.48 101.05) = 99.975% kept QE LYS+ 11 - HA LEU 82 6.32 +/- 1.17 5.049% * 0.3617% (0.77 0.02 14.36) = 0.020% HB2 TYR 97 - HA LEU 82 5.62 +/- 0.36 2.989% * 0.1063% (0.23 0.02 0.23) = 0.004% QE LYS+ 72 - HA LEU 82 11.06 +/- 0.28 0.053% * 0.3429% (0.73 0.02 0.02) = 0.000% HB2 TYR 97 - HA LYS+ 11 9.72 +/- 0.54 0.122% * 0.1280% (0.27 0.02 0.02) = 0.000% QE LYS+ 72 - HA LYS+ 11 13.85 +/- 0.55 0.013% * 0.4128% (0.88 0.02 0.02) = 0.000% HE3 LYS+ 60 - HA LYS+ 11 11.82 +/- 1.50 0.051% * 0.0806% (0.17 0.02 0.02) = 0.000% QE LYS+ 20 - HA LYS+ 11 14.11 +/- 0.90 0.012% * 0.1728% (0.37 0.02 0.02) = 0.000% QE LYS+ 20 - HA LEU 82 14.82 +/- 0.67 0.009% * 0.1435% (0.31 0.02 0.02) = 0.000% HD3 ARG+ 48 - HA LEU 82 16.28 +/- 0.40 0.005% * 0.1304% (0.28 0.02 0.02) = 0.000% QE LYS+ 55 - HA LYS+ 11 16.69 +/- 0.62 0.004% * 0.0806% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 88 - HA LYS+ 11 19.52 +/- 1.20 0.002% * 0.1728% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 60 - HA LEU 82 17.79 +/- 1.60 0.004% * 0.0670% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 88 - HA LEU 82 19.89 +/- 1.50 0.002% * 0.1435% (0.31 0.02 0.02) = 0.000% QE LYS+ 55 - HA LEU 82 18.30 +/- 0.56 0.003% * 0.0670% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 48 - HA LYS+ 11 21.31 +/- 0.61 0.001% * 0.1570% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (5.13, 2.07, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 5.17, residual support = 101.0: * O T HA LYS+ 11 - HB2 LYS+ 11 2.92 +/- 0.09 97.660% * 99.6068% (0.90 5.17 101.05) = 99.995% kept T HA LEU 82 - HB2 LYS+ 11 6.12 +/- 0.63 1.409% * 0.2364% (0.55 0.02 14.36) = 0.003% T HA GLN 83 - HB2 LYS+ 11 6.43 +/- 0.38 0.930% * 0.1567% (0.37 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 109 (2.06, 2.07, 37.34 ppm): 1 diagonal assignment: * HB2 LYS+ 11 - HB2 LYS+ 11 (0.90) kept Peak 110 (1.84, 2.07, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 4.97, residual support = 101.1: * O T HB3 LYS+ 11 - HB2 LYS+ 11 1.75 +/- 0.00 99.929% * 97.5158% (0.93 4.97 101.05) = 100.000% kept HD3 PRO 25 - HB2 LYS+ 11 7.21 +/- 1.08 0.041% * 0.1555% (0.37 0.02 0.02) = 0.000% QE MET 10 - HB2 LYS+ 11 8.23 +/- 0.78 0.015% * 0.2681% (0.63 0.02 25.20) = 0.000% T HB ILE 24 - HB2 LYS+ 11 8.25 +/- 0.73 0.011% * 0.2681% (0.63 0.02 0.02) = 0.000% T QB MET 54 - HB2 LYS+ 11 9.97 +/- 0.59 0.003% * 0.3462% (0.82 0.02 0.02) = 0.000% HG3 PRO 33 - HB2 LYS+ 11 14.78 +/- 0.46 0.000% * 0.4135% (0.98 0.02 0.02) = 0.000% QB LYS+ 72 - HB2 LYS+ 11 14.22 +/- 0.75 0.000% * 0.3009% (0.71 0.02 0.02) = 0.000% HB3 PRO 33 - HB2 LYS+ 11 17.40 +/- 0.50 0.000% * 0.4000% (0.95 0.02 0.02) = 0.000% HB3 ARG+ 90 - HB2 LYS+ 11 18.03 +/- 0.49 0.000% * 0.3319% (0.78 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 111 (1.65, 2.07, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.21, residual support = 101.0: * O QD LYS+ 11 - HB2 LYS+ 11 3.05 +/- 0.43 86.560% * 97.8328% (0.98 4.21 101.05) = 99.932% kept QD LYS+ 17 - HB2 LYS+ 11 5.28 +/- 1.23 10.417% * 0.4292% (0.90 0.02 0.02) = 0.053% QB PRO 12 - HB2 LYS+ 11 5.64 +/- 0.10 2.704% * 0.4487% (0.95 0.02 44.47) = 0.014% HG2 PRO 25 - HB2 LYS+ 11 8.49 +/- 1.02 0.300% * 0.1745% (0.37 0.02 0.02) = 0.001% HB2 LEU 43 - HB2 LYS+ 11 16.03 +/- 0.84 0.006% * 0.4398% (0.93 0.02 0.02) = 0.000% HB2 LYS+ 56 - HB2 LYS+ 11 15.65 +/- 1.35 0.007% * 0.3376% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 LYS+ 11 15.36 +/- 0.49 0.007% * 0.3376% (0.71 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 112 (2.98, 2.07, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 4.31, residual support = 101.1: * QE LYS+ 11 - HB2 LYS+ 11 2.99 +/- 0.66 99.738% * 98.7334% (0.93 4.31 101.05) = 99.999% kept QE LYS+ 72 - HB2 LYS+ 11 11.84 +/- 0.75 0.051% * 0.4341% (0.88 0.02 0.02) = 0.000% HB2 TYR 97 - HB2 LYS+ 11 10.46 +/- 0.65 0.103% * 0.1346% (0.27 0.02 0.02) = 0.000% QE LYS+ 20 - HB2 LYS+ 11 11.90 +/- 0.73 0.051% * 0.1816% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB2 LYS+ 11 11.86 +/- 1.83 0.040% * 0.0848% (0.17 0.02 0.02) = 0.000% QE LYS+ 55 - HB2 LYS+ 11 14.88 +/- 0.57 0.010% * 0.0848% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB2 LYS+ 11 19.02 +/- 0.88 0.003% * 0.1651% (0.33 0.02 0.02) = 0.000% HD3 ARG+ 88 - HB2 LYS+ 11 19.40 +/- 1.26 0.003% * 0.1816% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 113 (5.13, 1.85, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.905, support = 5.14, residual support = 101.0: * O T HA LYS+ 11 - HB3 LYS+ 11 2.52 +/- 0.26 98.266% * 98.9432% (0.90 5.14 101.05) = 99.997% kept HA GLN 83 - HB3 LYS+ 11 6.31 +/- 1.02 1.135% * 0.1566% (0.37 0.02 0.02) = 0.002% T HA LEU 82 - HB3 LYS+ 11 6.89 +/- 0.90 0.511% * 0.2363% (0.55 0.02 14.36) = 0.001% T HA LYS+ 11 - HB ILE 24 9.45 +/- 0.60 0.047% * 0.1320% (0.31 0.02 0.02) = 0.000% T HA LYS+ 11 - QB MET 54 11.77 +/- 0.63 0.012% * 0.1966% (0.46 0.02 0.02) = 0.000% T HA LEU 82 - QB MET 54 13.25 +/- 0.42 0.005% * 0.1206% (0.28 0.02 0.02) = 0.000% HA GLN 83 - HB ILE 24 11.59 +/- 0.35 0.012% * 0.0537% (0.13 0.02 0.02) = 0.000% HA GLN 83 - QB MET 54 12.40 +/- 0.38 0.008% * 0.0799% (0.19 0.02 0.02) = 0.000% T HA LEU 82 - HB ILE 24 13.20 +/- 0.45 0.005% * 0.0810% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.06, 1.85, 37.34 ppm): 21 chemical-shift based assignments, quality = 0.905, support = 4.97, residual support = 101.0: * O T HB2 LYS+ 11 - HB3 LYS+ 11 1.75 +/- 0.00 82.074% * 97.5445% (0.90 4.97 101.05) = 99.981% kept O HG2 MET 54 - QB MET 54 2.31 +/- 0.14 16.416% * 0.0891% (0.21 0.02 107.05) = 0.018% HG2 MET 54 - HB ILE 24 4.04 +/- 1.02 1.318% * 0.0599% (0.14 0.02 0.02) = 0.001% QG PRO 12 - HB3 LYS+ 11 5.29 +/- 0.70 0.160% * 0.0841% (0.19 0.02 44.47) = 0.000% HG3 GLN 83 - HB3 LYS+ 11 9.10 +/- 1.23 0.006% * 0.3922% (0.90 0.02 0.02) = 0.000% T HB2 LYS+ 11 - HB ILE 24 8.25 +/- 0.73 0.009% * 0.1344% (0.31 0.02 0.02) = 0.000% T HB2 LYS+ 11 - QB MET 54 9.97 +/- 0.59 0.003% * 0.2002% (0.46 0.02 0.02) = 0.000% HG2 MET 54 - HB3 LYS+ 11 10.14 +/- 0.83 0.002% * 0.1746% (0.40 0.02 0.02) = 0.000% HB3 PRO 37 - QB MET 54 8.62 +/- 0.89 0.007% * 0.0380% (0.09 0.02 0.02) = 0.000% HB2 GLU- 16 - HB3 LYS+ 11 12.36 +/- 1.15 0.001% * 0.0946% (0.22 0.02 0.02) = 0.000% HG3 GLN 83 - QB MET 54 14.08 +/- 0.56 0.000% * 0.2002% (0.46 0.02 0.02) = 0.000% QB ARG+ 88 - QB MET 54 13.95 +/- 1.04 0.000% * 0.1657% (0.38 0.02 0.02) = 0.000% HG3 GLN 83 - HB ILE 24 13.85 +/- 0.69 0.000% * 0.1344% (0.31 0.02 0.02) = 0.000% QG PRO 12 - HB ILE 24 10.88 +/- 0.74 0.002% * 0.0288% (0.07 0.02 0.02) = 0.000% QB ARG+ 88 - HB3 LYS+ 11 17.26 +/- 1.29 0.000% * 0.3247% (0.75 0.02 0.02) = 0.000% QG PRO 12 - QB MET 54 12.75 +/- 0.77 0.001% * 0.0429% (0.10 0.02 0.02) = 0.000% QB ARG+ 88 - HB ILE 24 15.84 +/- 0.61 0.000% * 0.1113% (0.26 0.02 0.02) = 0.000% HB3 PRO 37 - HB ILE 24 13.03 +/- 0.17 0.000% * 0.0255% (0.06 0.02 0.02) = 0.000% HB2 GLU- 16 - QB MET 54 15.00 +/- 1.14 0.000% * 0.0483% (0.11 0.02 0.02) = 0.000% HB2 GLU- 16 - HB ILE 24 15.10 +/- 0.86 0.000% * 0.0324% (0.07 0.02 0.02) = 0.000% HB3 PRO 37 - HB3 LYS+ 11 20.04 +/- 0.70 0.000% * 0.0744% (0.17 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 115 (1.84, 1.85, 37.34 ppm): 3 diagonal assignments: * HB3 LYS+ 11 - HB3 LYS+ 11 (0.93) kept QB MET 54 - QB MET 54 (0.42) HB ILE 24 - HB ILE 24 (0.22) Peak 117 (2.98, 1.85, 37.34 ppm): 24 chemical-shift based assignments, quality = 0.927, support = 4.42, residual support = 101.0: * QE LYS+ 11 - HB3 LYS+ 11 2.46 +/- 0.65 94.158% * 97.3677% (0.93 4.42 101.05) = 99.996% kept QE LYS+ 55 - QB MET 54 4.64 +/- 0.29 4.332% * 0.0416% (0.09 0.02 78.85) = 0.002% QE LYS+ 11 - HB ILE 24 6.20 +/- 0.92 0.453% * 0.1509% (0.32 0.02 0.02) = 0.001% QE LYS+ 11 - QB MET 54 8.32 +/- 0.62 0.115% * 0.2247% (0.47 0.02 0.02) = 0.000% QE LYS+ 20 - QB MET 54 8.69 +/- 1.16 0.179% * 0.0891% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB ILE 24 7.50 +/- 1.28 0.458% * 0.0279% (0.06 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 LYS+ 11 11.12 +/- 1.79 0.070% * 0.0815% (0.17 0.02 0.02) = 0.000% QE LYS+ 72 - HB3 LYS+ 11 13.08 +/- 0.76 0.008% * 0.4174% (0.88 0.02 0.02) = 0.000% HB2 TYR 97 - HB3 LYS+ 11 10.90 +/- 0.67 0.023% * 0.1294% (0.27 0.02 0.02) = 0.000% QE LYS+ 55 - HB ILE 24 8.93 +/- 0.32 0.094% * 0.0279% (0.06 0.02 0.02) = 0.000% HE3 LYS+ 60 - QB MET 54 10.44 +/- 1.10 0.044% * 0.0416% (0.09 0.02 0.02) = 0.000% QE LYS+ 72 - QB MET 54 13.56 +/- 0.66 0.008% * 0.2130% (0.45 0.02 0.02) = 0.000% QE LYS+ 20 - HB3 LYS+ 11 12.66 +/- 0.83 0.009% * 0.1747% (0.37 0.02 0.02) = 0.000% QE LYS+ 20 - HB ILE 24 11.25 +/- 0.40 0.026% * 0.0599% (0.13 0.02 0.02) = 0.000% QE LYS+ 72 - HB ILE 24 15.99 +/- 0.55 0.003% * 0.1430% (0.30 0.02 0.02) = 0.000% HD3 ARG+ 88 - QB MET 54 14.66 +/- 1.36 0.005% * 0.0891% (0.19 0.02 0.02) = 0.000% QE LYS+ 55 - HB3 LYS+ 11 14.89 +/- 0.68 0.004% * 0.0815% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 48 - QB MET 54 15.67 +/- 0.34 0.003% * 0.0810% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 88 - HB3 LYS+ 11 18.61 +/- 1.64 0.001% * 0.1747% (0.37 0.02 0.02) = 0.000% HD3 ARG+ 88 - HB ILE 24 16.19 +/- 0.90 0.002% * 0.0599% (0.13 0.02 0.02) = 0.000% HB2 TYR 97 - QB MET 54 18.04 +/- 0.42 0.001% * 0.0660% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB3 LYS+ 11 19.84 +/- 1.41 0.001% * 0.1587% (0.33 0.02 0.02) = 0.000% HB2 TYR 97 - HB ILE 24 17.93 +/- 0.46 0.001% * 0.0443% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB ILE 24 20.65 +/- 0.31 0.001% * 0.0544% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (5.13, 2.99, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.89, support = 4.47, residual support = 101.0: * T HA LYS+ 11 - QE LYS+ 11 3.06 +/- 0.46 80.771% * 98.6359% (0.89 4.48 101.05) = 99.953% kept HA GLN 83 - QE LYS+ 11 4.71 +/- 0.88 16.168% * 0.1792% (0.36 0.02 0.02) = 0.036% T HA LEU 82 - QE LYS+ 11 6.32 +/- 1.17 3.001% * 0.2704% (0.55 0.02 14.36) = 0.010% T HA LEU 82 - QE LYS+ 72 11.06 +/- 0.28 0.042% * 0.2777% (0.56 0.02 0.02) = 0.000% T HA LYS+ 11 - QE LYS+ 72 13.85 +/- 0.55 0.011% * 0.4527% (0.91 0.02 0.02) = 0.000% HA GLN 83 - QE LYS+ 72 14.49 +/- 0.32 0.008% * 0.1841% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 119 (2.06, 2.99, 42.19 ppm): 14 chemical-shift based assignments, quality = 0.891, support = 4.31, residual support = 101.0: * T HB2 LYS+ 11 - QE LYS+ 11 2.99 +/- 0.66 95.079% * 96.8809% (0.89 4.31 101.05) = 99.991% kept QG PRO 12 - QE LYS+ 11 5.86 +/- 0.38 3.542% * 0.0963% (0.19 0.02 44.47) = 0.004% HG3 GLN 83 - QE LYS+ 11 7.11 +/- 1.01 0.747% * 0.4493% (0.89 0.02 0.02) = 0.004% HG2 MET 54 - QE LYS+ 11 8.44 +/- 0.81 0.404% * 0.2001% (0.40 0.02 0.02) = 0.001% T HB2 LYS+ 11 - QE LYS+ 72 11.84 +/- 0.75 0.047% * 0.4614% (0.91 0.02 0.02) = 0.000% HB2 GLU- 16 - QE LYS+ 72 10.39 +/- 0.69 0.079% * 0.1113% (0.22 0.02 0.02) = 0.000% T QB ARG+ 88 - QE LYS+ 11 13.87 +/- 0.62 0.018% * 0.3719% (0.74 0.02 0.02) = 0.000% HB2 GLU- 16 - QE LYS+ 11 12.48 +/- 0.75 0.031% * 0.1083% (0.21 0.02 0.02) = 0.000% HG3 GLN 83 - QE LYS+ 72 15.89 +/- 0.85 0.007% * 0.4614% (0.91 0.02 0.02) = 0.000% QG PRO 12 - QE LYS+ 72 12.40 +/- 0.45 0.030% * 0.0989% (0.20 0.02 0.02) = 0.000% HG2 MET 54 - QE LYS+ 72 15.04 +/- 0.65 0.009% * 0.2055% (0.41 0.02 0.02) = 0.000% HB3 PRO 37 - QE LYS+ 11 16.79 +/- 0.82 0.005% * 0.0852% (0.17 0.02 0.02) = 0.000% T QB ARG+ 88 - QE LYS+ 72 22.51 +/- 1.18 0.001% * 0.3820% (0.76 0.02 0.02) = 0.000% HB3 PRO 37 - QE LYS+ 72 23.35 +/- 0.48 0.001% * 0.0875% (0.17 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 120 (1.84, 2.99, 42.19 ppm): 18 chemical-shift based assignments, quality = 0.912, support = 4.42, residual support = 100.9: * T HB3 LYS+ 11 - QE LYS+ 11 2.46 +/- 0.65 75.398% * 94.0986% (0.91 4.42 101.05) = 99.895% kept QB LYS+ 72 - QE LYS+ 72 3.30 +/- 0.19 18.971% * 0.3354% (0.72 0.02 75.59) = 0.090% HD3 PRO 25 - QE LYS+ 11 4.35 +/- 1.15 4.623% * 0.1688% (0.36 0.02 0.02) = 0.011% QE MET 10 - QE LYS+ 11 6.49 +/- 0.59 0.603% * 0.2909% (0.62 0.02 25.20) = 0.002% T HB ILE 24 - QE LYS+ 11 6.20 +/- 0.92 0.300% * 0.2909% (0.62 0.02 0.02) = 0.001% T QB MET 54 - QE LYS+ 11 8.32 +/- 0.62 0.070% * 0.3757% (0.81 0.02 0.02) = 0.000% HG3 PRO 33 - QE LYS+ 11 12.03 +/- 0.76 0.007% * 0.4487% (0.96 0.02 0.02) = 0.000% T HB3 LYS+ 11 - QE LYS+ 72 13.08 +/- 0.76 0.005% * 0.4369% (0.94 0.02 0.02) = 0.000% T QB MET 54 - QE LYS+ 72 13.56 +/- 0.66 0.005% * 0.3858% (0.83 0.02 0.02) = 0.000% QB LYS+ 72 - QE LYS+ 11 14.37 +/- 0.95 0.005% * 0.3266% (0.70 0.02 0.02) = 0.000% HB3 PRO 33 - QE LYS+ 11 14.27 +/- 0.80 0.003% * 0.4340% (0.93 0.02 0.02) = 0.000% HB3 ARG+ 90 - QE LYS+ 11 14.25 +/- 0.78 0.003% * 0.3601% (0.77 0.02 0.02) = 0.000% QE MET 10 - QE LYS+ 72 14.90 +/- 0.95 0.003% * 0.2988% (0.64 0.02 0.02) = 0.000% T HB ILE 24 - QE LYS+ 72 15.99 +/- 0.55 0.002% * 0.2988% (0.64 0.02 0.02) = 0.000% HG3 PRO 33 - QE LYS+ 72 18.68 +/- 0.43 0.001% * 0.4609% (0.99 0.02 0.02) = 0.000% HD3 PRO 25 - QE LYS+ 72 17.18 +/- 0.60 0.001% * 0.1734% (0.37 0.02 0.02) = 0.000% HB3 PRO 33 - QE LYS+ 72 20.97 +/- 0.49 0.000% * 0.4458% (0.96 0.02 0.02) = 0.000% HB3 ARG+ 90 - QE LYS+ 72 21.81 +/- 0.40 0.000% * 0.3699% (0.79 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 121 (1.65, 2.99, 42.19 ppm): 14 chemical-shift based assignments, quality = 0.965, support = 3.58, residual support = 101.0: * O QD LYS+ 11 - QE LYS+ 11 2.10 +/- 0.03 98.796% * 94.4684% (0.97 3.58 101.05) = 99.996% kept HG2 PRO 25 - QE LYS+ 11 5.26 +/- 1.11 0.863% * 0.1982% (0.36 0.02 0.02) = 0.002% QD LYS+ 17 - QE LYS+ 11 6.56 +/- 0.97 0.179% * 0.4874% (0.89 0.02 0.02) = 0.001% QB PRO 12 - QE LYS+ 11 6.51 +/- 0.46 0.127% * 0.5096% (0.93 0.02 44.47) = 0.001% QD LYS+ 17 - QE LYS+ 72 9.14 +/- 1.00 0.021% * 0.5006% (0.91 0.02 0.02) = 0.000% QB PRO 12 - QE LYS+ 72 11.36 +/- 0.54 0.004% * 0.5233% (0.96 0.02 0.02) = 0.000% QD LYS+ 11 - QE LYS+ 72 12.38 +/- 0.47 0.002% * 0.5423% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 56 - QE LYS+ 11 13.02 +/- 1.30 0.002% * 0.3834% (0.70 0.02 0.02) = 0.000% HB2 LEU 43 - QE LYS+ 11 14.07 +/- 0.81 0.001% * 0.4995% (0.91 0.02 0.02) = 0.000% HB2 LEU 43 - QE LYS+ 72 14.29 +/- 0.62 0.001% * 0.5130% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 55 - QE LYS+ 11 13.62 +/- 0.70 0.001% * 0.3834% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 55 - QE LYS+ 72 17.35 +/- 0.62 0.000% * 0.3938% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 56 - QE LYS+ 72 20.69 +/- 0.79 0.000% * 0.3938% (0.72 0.02 0.02) = 0.000% HG2 PRO 25 - QE LYS+ 72 18.86 +/- 0.57 0.000% * 0.2035% (0.37 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.98, 2.99, 42.19 ppm): 2 diagonal assignments: * QE LYS+ 11 - QE LYS+ 11 (0.91) kept QE LYS+ 72 - QE LYS+ 72 (0.89) Peak 123 (4.28, 3.88, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 4.71, residual support = 47.1: * O T HA PRO 12 - QD PRO 12 3.45 +/- 0.00 99.934% * 99.7163% (0.91 4.71 47.07) = 100.000% kept HA PHE 28 - QD PRO 12 12.59 +/- 0.67 0.045% * 0.1840% (0.40 0.02 0.02) = 0.000% HA ASN 75 - QD PRO 12 14.16 +/- 0.36 0.021% * 0.0997% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.64, 3.88, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.912, support = 4.22, residual support = 47.0: * O QB PRO 12 - QD PRO 12 3.05 +/- 0.00 78.738% * 98.3070% (0.91 4.23 47.07) = 99.892% kept QD LYS+ 11 - QD PRO 12 4.24 +/- 0.77 18.221% * 0.4106% (0.81 0.02 44.47) = 0.097% QD LYS+ 17 - QD PRO 12 5.71 +/- 1.03 3.029% * 0.2981% (0.59 0.02 0.02) = 0.012% HB2 LYS+ 56 - QD PRO 12 15.42 +/- 1.21 0.005% * 0.4818% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 55 - QD PRO 12 15.60 +/- 0.67 0.004% * 0.1845% (0.36 0.02 0.02) = 0.000% HB2 LEU 43 - QD PRO 12 17.41 +/- 0.42 0.002% * 0.3180% (0.62 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 125 (2.03, 3.88, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 4.78, residual support = 47.1: * O T QG PRO 12 - QD PRO 12 1.97 +/- 0.00 99.986% * 98.4800% (0.91 4.78 47.07) = 100.000% kept HG3 GLN 83 - QD PRO 12 9.41 +/- 0.80 0.010% * 0.0970% (0.21 0.02 0.02) = 0.000% HG3 MET 54 - QD PRO 12 11.72 +/- 0.74 0.002% * 0.1211% (0.27 0.02 0.02) = 0.000% HB VAL 52 - QD PRO 12 14.21 +/- 0.79 0.001% * 0.3638% (0.81 0.02 0.02) = 0.000% T HG2 PRO 33 - QD PRO 12 15.89 +/- 0.61 0.000% * 0.2992% (0.66 0.02 0.02) = 0.000% HB2 ARG+ 53 - QD PRO 12 16.92 +/- 0.59 0.000% * 0.2120% (0.47 0.02 0.02) = 0.000% HB ILE 38 - QD PRO 12 20.75 +/- 0.64 0.000% * 0.4269% (0.95 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 126 (3.88, 3.88, 51.25 ppm): 1 diagonal assignment: * QD PRO 12 - QD PRO 12 (0.91) kept Peak 127 (4.28, 4.28, 62.81 ppm): 1 diagonal assignment: * HA PRO 12 - HA PRO 12 (0.91) kept Peak 128 (1.64, 4.28, 62.81 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 47.1: * O QB PRO 12 - HA PRO 12 2.19 +/- 0.00 99.780% * 97.6302% (0.91 3.00 47.07) = 99.999% kept QD LYS+ 11 - HA PRO 12 6.73 +/- 0.40 0.127% * 0.5747% (0.81 0.02 44.47) = 0.001% QD LYS+ 17 - HA PRO 12 7.37 +/- 0.95 0.092% * 0.4173% (0.59 0.02 0.02) = 0.000% HB2 LEU 43 - HA PRO 12 18.48 +/- 0.48 0.000% * 0.4451% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 56 - HA PRO 12 20.08 +/- 1.33 0.000% * 0.6744% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA PRO 12 19.56 +/- 0.64 0.000% * 0.2582% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 129 (2.03, 4.28, 62.81 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 3.97, residual support = 47.1: * O T QG PRO 12 - HA PRO 12 3.50 +/- 0.00 99.765% * 98.1732% (0.91 3.97 47.07) = 100.000% kept HG3 GLN 83 - HA PRO 12 10.05 +/- 0.70 0.200% * 0.1165% (0.21 0.02 0.02) = 0.000% HB VAL 52 - HA PRO 12 15.94 +/- 0.50 0.011% * 0.4372% (0.81 0.02 0.02) = 0.000% T HG3 MET 54 - HA PRO 12 14.97 +/- 0.78 0.017% * 0.1455% (0.27 0.02 0.02) = 0.000% T HG2 PRO 33 - HA PRO 12 20.03 +/- 0.59 0.003% * 0.3596% (0.66 0.02 0.02) = 0.000% T HB2 ARG+ 53 - HA PRO 12 20.01 +/- 0.46 0.003% * 0.2548% (0.47 0.02 0.02) = 0.000% HB ILE 38 - HA PRO 12 24.79 +/- 0.73 0.001% * 0.5131% (0.95 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.88, 4.28, 62.81 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 4.71, residual support = 47.1: * O T QD PRO 12 - HA PRO 12 3.45 +/- 0.00 99.947% * 98.9799% (0.91 4.71 47.07) = 100.000% kept HB2 SER 21 - HA PRO 12 13.91 +/- 0.37 0.024% * 0.3854% (0.84 0.02 0.02) = 0.000% HA MET 101 - HA PRO 12 14.31 +/- 0.99 0.022% * 0.1992% (0.43 0.02 0.02) = 0.000% HA VAL 65 - HA PRO 12 17.21 +/- 0.49 0.007% * 0.4355% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 131 (4.28, 1.65, 32.30 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 47.1: * O T HA PRO 12 - QB PRO 12 2.19 +/- 0.00 99.997% * 99.5554% (0.91 3.00 47.07) = 100.000% kept HA ASN 75 - QB PRO 12 12.79 +/- 0.40 0.003% * 0.1562% (0.21 0.02 0.02) = 0.000% HA PHE 28 - QB PRO 12 15.75 +/- 0.67 0.001% * 0.2884% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 132 (1.64, 1.65, 32.30 ppm): 1 diagonal assignment: * QB PRO 12 - QB PRO 12 (0.91) kept Peak 133 (2.03, 1.65, 32.30 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 3.31, residual support = 47.1: * O T QG PRO 12 - QB PRO 12 1.97 +/- 0.00 99.994% * 97.8204% (0.91 3.31 47.07) = 100.000% kept HG3 GLN 83 - QB PRO 12 10.60 +/- 0.75 0.005% * 0.1390% (0.21 0.02 0.02) = 0.000% HB VAL 52 - QB PRO 12 15.74 +/- 0.42 0.000% * 0.5217% (0.81 0.02 0.02) = 0.000% HG3 MET 54 - QB PRO 12 14.28 +/- 0.70 0.001% * 0.1737% (0.27 0.02 0.02) = 0.000% T HG2 PRO 33 - QB PRO 12 18.72 +/- 0.54 0.000% * 0.4290% (0.66 0.02 0.02) = 0.000% HB2 ARG+ 53 - QB PRO 12 19.00 +/- 0.38 0.000% * 0.3040% (0.47 0.02 0.02) = 0.000% HB ILE 38 - QB PRO 12 23.49 +/- 0.60 0.000% * 0.6122% (0.95 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 134 (3.88, 1.65, 32.30 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 4.23, residual support = 47.1: * O T QD PRO 12 - QB PRO 12 3.05 +/- 0.00 99.964% * 98.8650% (0.91 4.23 47.07) = 100.000% kept HB2 SER 21 - QB PRO 12 12.82 +/- 0.45 0.018% * 0.4288% (0.84 0.02 0.02) = 0.000% HA MET 101 - QB PRO 12 13.79 +/- 0.96 0.013% * 0.2216% (0.43 0.02 0.02) = 0.000% HA VAL 65 - QB PRO 12 16.38 +/- 0.42 0.004% * 0.4845% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 135 (4.28, 2.04, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 3.97, residual support = 47.1: * O T HA PRO 12 - QG PRO 12 3.50 +/- 0.00 99.865% * 99.3684% (0.91 3.97 47.07) = 100.000% kept HA PHE 28 - HG2 PRO 33 11.37 +/- 0.43 0.088% * 0.0770% (0.14 0.02 0.02) = 0.000% HA PHE 28 - QG PRO 12 14.38 +/- 0.73 0.022% * 0.2178% (0.40 0.02 0.02) = 0.000% HA ASN 75 - QG PRO 12 14.29 +/- 0.32 0.022% * 0.1180% (0.21 0.02 0.02) = 0.000% T HA PRO 12 - HG2 PRO 33 20.03 +/- 0.59 0.003% * 0.1772% (0.32 0.02 0.02) = 0.000% HA ASN 75 - HG2 PRO 33 24.27 +/- 0.35 0.001% * 0.0417% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 136 (1.64, 2.04, 27.30 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 3.31, residual support = 47.1: * O QB PRO 12 - QG PRO 12 1.97 +/- 0.00 99.216% * 96.9088% (0.91 3.31 47.07) = 99.997% kept QD LYS+ 11 - QG PRO 12 5.96 +/- 0.79 0.206% * 0.5168% (0.81 0.02 44.47) = 0.001% HB2 LYS+ 56 - HG2 PRO 33 5.22 +/- 0.58 0.377% * 0.2144% (0.33 0.02 20.37) = 0.001% QD LYS+ 17 - QG PRO 12 6.28 +/- 0.86 0.134% * 0.3753% (0.59 0.02 0.02) = 0.001% HB3 LYS+ 55 - HG2 PRO 33 6.76 +/- 0.23 0.063% * 0.0821% (0.13 0.02 4.29) = 0.000% QD LYS+ 11 - HG2 PRO 33 11.64 +/- 0.66 0.003% * 0.1827% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 56 - QG PRO 12 16.82 +/- 1.28 0.000% * 0.6065% (0.95 0.02 0.02) = 0.000% QD LYS+ 17 - HG2 PRO 33 13.34 +/- 0.86 0.001% * 0.1326% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG PRO 12 16.83 +/- 0.78 0.000% * 0.2322% (0.36 0.02 0.02) = 0.000% HB2 LEU 43 - QG PRO 12 19.00 +/- 0.35 0.000% * 0.4003% (0.62 0.02 0.02) = 0.000% QB PRO 12 - HG2 PRO 33 18.72 +/- 0.54 0.000% * 0.2069% (0.32 0.02 0.02) = 0.000% HB2 LEU 43 - HG2 PRO 33 18.15 +/- 0.37 0.000% * 0.1415% (0.22 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 137 (2.03, 2.04, 27.30 ppm): 2 diagonal assignments: * QG PRO 12 - QG PRO 12 (0.91) kept HG2 PRO 33 - HG2 PRO 33 (0.23) Peak 138 (3.88, 2.04, 27.30 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 4.78, residual support = 47.1: * O T QD PRO 12 - QG PRO 12 1.97 +/- 0.00 99.994% * 98.5006% (0.91 4.78 47.07) = 100.000% kept HB2 SER 21 - QG PRO 12 12.32 +/- 0.75 0.002% * 0.3779% (0.84 0.02 0.02) = 0.000% HB2 SER 21 - HG2 PRO 33 12.13 +/- 0.44 0.002% * 0.1336% (0.30 0.02 0.02) = 0.000% HA VAL 65 - HG2 PRO 33 13.65 +/- 0.33 0.001% * 0.1509% (0.33 0.02 0.02) = 0.000% HA VAL 65 - QG PRO 12 16.40 +/- 0.58 0.000% * 0.4270% (0.95 0.02 0.02) = 0.000% HA MET 101 - QG PRO 12 15.70 +/- 0.96 0.000% * 0.1953% (0.43 0.02 0.02) = 0.000% T QD PRO 12 - HG2 PRO 33 15.89 +/- 0.61 0.000% * 0.1457% (0.32 0.02 0.02) = 0.000% HA MET 101 - HG2 PRO 33 30.38 +/- 1.18 0.000% * 0.0690% (0.15 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 139 (4.23, 4.24, 59.35 ppm): 1 diagonal assignment: * HA PHE 13 - HA PHE 13 (0.89) kept Peak 140 (3.13, 4.24, 59.35 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 3.52, residual support = 39.5: * O T HB2 PHE 13 - HA PHE 13 2.85 +/- 0.27 99.918% * 98.4884% (0.94 3.52 39.55) = 100.000% kept QB HIS 99 - HA PHE 13 12.92 +/- 1.48 0.025% * 0.3591% (0.60 0.02 0.02) = 0.000% HB3 TRP 67 - HA PHE 13 10.10 +/- 0.66 0.054% * 0.1476% (0.25 0.02 0.02) = 0.000% HB3 TYR 86 - HA PHE 13 18.67 +/- 0.71 0.002% * 0.4740% (0.79 0.02 0.02) = 0.000% HD2 ARG+ 48 - HA PHE 13 19.59 +/- 0.61 0.001% * 0.5309% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (2.55, 4.24, 59.35 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 3.03, residual support = 39.5: * O T HB3 PHE 13 - HA PHE 13 2.67 +/- 0.22 99.769% * 97.6486% (0.91 3.03 39.55) = 99.999% kept T HB3 TYR 81 - HA PHE 13 7.89 +/- 0.52 0.159% * 0.6260% (0.89 0.02 7.62) = 0.001% T HB3 ASN 75 - HA PHE 13 9.34 +/- 1.20 0.068% * 0.1077% (0.15 0.02 0.02) = 0.000% T HE2 LYS+ 56 - HA PHE 13 18.60 +/- 1.15 0.001% * 0.6981% (0.99 0.02 0.02) = 0.000% HB3 ASP- 41 - HA PHE 13 18.02 +/- 0.61 0.001% * 0.1554% (0.22 0.02 0.02) = 0.000% HD3 PRO 35 - HA PHE 13 21.78 +/- 1.09 0.000% * 0.1381% (0.20 0.02 0.02) = 0.000% HG3 MET 1 - HA PHE 13 31.42 +/- 3.38 0.000% * 0.6260% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.23, 3.14, 39.77 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 3.52, residual support = 39.5: * O T HA PHE 13 - HB2 PHE 13 2.85 +/- 0.27 99.902% * 98.6989% (0.87 3.52 39.55) = 100.000% kept HA ASN 75 - HB2 PHE 13 9.20 +/- 0.38 0.097% * 0.2572% (0.40 0.02 0.02) = 0.000% HD2 PRO 33 - HB2 PHE 13 20.47 +/- 1.88 0.001% * 0.5428% (0.84 0.02 0.02) = 0.000% HA GLU- 59 - HB2 PHE 13 22.27 +/- 1.58 0.000% * 0.5011% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 143 (3.13, 3.14, 39.77 ppm): 1 diagonal assignment: * HB2 PHE 13 - HB2 PHE 13 (0.91) kept Peak 144 (2.55, 3.14, 39.77 ppm): 7 chemical-shift based assignments, quality = 0.891, support = 2.2, residual support = 39.5: * O T HB3 PHE 13 - HB2 PHE 13 1.75 +/- 0.00 99.963% * 96.7875% (0.89 2.20 39.55) = 100.000% kept HB3 TYR 81 - HB2 PHE 13 7.27 +/- 0.78 0.023% * 0.8553% (0.87 0.02 7.62) = 0.000% HB3 ASN 75 - HB2 PHE 13 7.91 +/- 0.83 0.014% * 0.1471% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 56 - HB2 PHE 13 20.83 +/- 2.02 0.000% * 0.9537% (0.97 0.02 0.02) = 0.000% HB3 ASP- 41 - HB2 PHE 13 19.16 +/- 1.64 0.000% * 0.2123% (0.21 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 PHE 13 24.03 +/- 1.89 0.000% * 0.1887% (0.19 0.02 0.02) = 0.000% HG3 MET 1 - HB2 PHE 13 33.07 +/- 3.59 0.000% * 0.8553% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 145 (4.23, 2.56, 39.77 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 3.03, residual support = 39.5: * O T HA PHE 13 - HB3 PHE 13 2.67 +/- 0.22 99.895% * 98.4931% (0.88 3.03 39.55) = 100.000% kept HA ASN 75 - HB3 PHE 13 8.66 +/- 0.92 0.104% * 0.2979% (0.40 0.02 0.02) = 0.000% HD2 PRO 33 - HB3 PHE 13 20.27 +/- 1.75 0.001% * 0.6287% (0.85 0.02 0.02) = 0.000% HA GLU- 59 - HB3 PHE 13 22.23 +/- 1.69 0.000% * 0.5803% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 146 (3.13, 2.56, 39.77 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 2.2, residual support = 39.5: * O T HB2 PHE 13 - HB3 PHE 13 1.75 +/- 0.00 99.995% * 97.6036% (0.93 2.20 39.55) = 100.000% kept QB HIS 99 - HB3 PHE 13 11.33 +/- 1.54 0.002% * 0.5692% (0.59 0.02 0.02) = 0.000% HB3 TRP 67 - HB3 PHE 13 11.19 +/- 1.33 0.002% * 0.2340% (0.24 0.02 0.02) = 0.000% HD2 ARG+ 48 - HB3 PHE 13 19.24 +/- 0.75 0.000% * 0.8417% (0.88 0.02 0.02) = 0.000% HB3 TYR 86 - HB3 PHE 13 19.74 +/- 1.24 0.000% * 0.7515% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 147 (2.55, 2.56, 39.77 ppm): 1 diagonal assignment: * HB3 PHE 13 - HB3 PHE 13 (0.90) kept Peak 148 (4.34, 4.35, 58.87 ppm): 1 diagonal assignment: * HA ILE 14 - HA ILE 14 (0.91) kept Peak 149 (1.73, 4.35, 58.87 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 6.28, residual support = 256.5: * O T HB ILE 14 - HA ILE 14 3.00 +/- 0.01 99.906% * 98.6912% (0.91 6.28 256.49) = 100.000% kept HB2 GLU- 23 - HA ILE 14 9.96 +/- 0.54 0.079% * 0.0924% (0.27 0.02 0.02) = 0.000% HB3 PRO 25 - HA ILE 14 16.91 +/- 0.54 0.003% * 0.3256% (0.95 0.02 0.02) = 0.000% HB VAL 61 - HA ILE 14 16.07 +/- 0.58 0.004% * 0.1247% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA ILE 14 17.80 +/- 0.52 0.002% * 0.1366% (0.40 0.02 0.02) = 0.000% HB ILE 95 - HA ILE 14 15.91 +/- 0.37 0.005% * 0.0657% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 48 - HA ILE 14 24.19 +/- 0.52 0.000% * 0.2979% (0.87 0.02 0.02) = 0.000% T HG12 ILE 38 - HA ILE 14 26.66 +/- 0.82 0.000% * 0.2660% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 150 (0.94, 4.35, 58.87 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 5.98, residual support = 256.5: * O T QG2 ILE 14 - HA ILE 14 2.51 +/- 0.06 99.840% * 98.5349% (0.89 5.98 256.49) = 99.999% kept QD2 LEU 82 - HA ILE 14 7.45 +/- 0.32 0.154% * 0.3539% (0.96 0.02 0.02) = 0.001% QG2 VAL 52 - HA ILE 14 13.50 +/- 0.23 0.004% * 0.3446% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 56 - HA ILE 14 20.36 +/- 0.86 0.000% * 0.3378% (0.91 0.02 0.02) = 0.000% T QG2 ILE 85 - HA ILE 14 18.27 +/- 0.37 0.001% * 0.0993% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 48 - HA ILE 14 22.74 +/- 0.64 0.000% * 0.3296% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 151 (1.32, 4.35, 58.87 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 5.44, residual support = 256.5: * O T HG12 ILE 14 - HA ILE 14 3.45 +/- 0.28 99.930% * 99.1412% (0.91 5.44 256.49) = 100.000% kept QG LYS+ 60 - HA ILE 14 13.43 +/- 0.73 0.034% * 0.2647% (0.66 0.02 0.02) = 0.000% T HG LEU 63 - HA ILE 14 13.66 +/- 0.31 0.029% * 0.3085% (0.77 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 14 20.21 +/- 0.46 0.003% * 0.2181% (0.55 0.02 0.02) = 0.000% QG2 THR 51 - HA ILE 14 18.76 +/- 0.22 0.004% * 0.0675% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 152 (1.09, 4.35, 58.87 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 5.98, residual support = 256.5: * O T HG13 ILE 14 - HA ILE 14 3.08 +/- 0.36 99.955% * 99.1800% (0.91 5.98 256.49) = 100.000% kept HG12 ILE 24 - HA ILE 14 13.70 +/- 1.12 0.017% * 0.3499% (0.96 0.02 0.02) = 0.000% QG1 VAL 52 - HA ILE 14 12.69 +/- 0.24 0.024% * 0.0975% (0.27 0.02 0.02) = 0.000% HG13 ILE 95 - HA ILE 14 17.54 +/- 0.31 0.003% * 0.2409% (0.66 0.02 0.02) = 0.000% T QG2 ILE 38 - HA ILE 14 24.59 +/- 0.44 0.000% * 0.1316% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 153 (0.81, 4.35, 58.87 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.56, residual support = 256.5: * T QD1 ILE 14 - HA ILE 14 1.98 +/- 0.30 99.929% * 99.4261% (0.89 6.56 256.49) = 100.000% kept HB2 LEU 76 - HA ILE 14 8.66 +/- 0.53 0.054% * 0.0818% (0.24 0.02 0.02) = 0.000% HG LEU 22 - HA ILE 14 9.78 +/- 0.62 0.013% * 0.0912% (0.27 0.02 0.02) = 0.000% HG13 ILE 24 - HA ILE 14 13.18 +/- 0.66 0.002% * 0.2628% (0.77 0.02 0.02) = 0.000% QG2 VAL 61 - HA ILE 14 14.94 +/- 0.36 0.001% * 0.0731% (0.21 0.02 0.02) = 0.000% QG2 VAL 40 - HA ILE 14 15.83 +/- 0.37 0.001% * 0.0649% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (4.34, 1.74, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 6.28, residual support = 256.5: * O T HA ILE 14 - HB ILE 14 3.00 +/- 0.01 99.995% * 98.7702% (0.91 6.28 256.49) = 100.000% kept HA ASP- 73 - HB ILE 14 16.69 +/- 0.48 0.003% * 0.1026% (0.30 0.02 0.02) = 0.000% HA PRO 33 - HB ILE 14 21.76 +/- 0.76 0.001% * 0.2414% (0.70 0.02 0.02) = 0.000% T HA ILE 38 - HB ILE 14 26.38 +/- 0.77 0.000% * 0.3069% (0.89 0.02 0.02) = 0.000% HA1 GLY 47 - HB ILE 14 25.93 +/- 0.81 0.000% * 0.1367% (0.40 0.02 0.02) = 0.000% HA THR 4 - HB ILE 14 29.22 +/- 2.04 0.000% * 0.2541% (0.74 0.02 0.02) = 0.000% HB THR 4 - HB ILE 14 28.98 +/- 3.49 0.000% * 0.1882% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.73, 1.74, 38.95 ppm): 1 diagonal assignment: * HB ILE 14 - HB ILE 14 (0.91) kept Peak 156 (0.94, 1.74, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.31, residual support = 256.5: * O T QG2 ILE 14 - HB ILE 14 2.11 +/- 0.01 99.942% * 98.6116% (0.89 6.31 256.49) = 100.000% kept T QD2 LEU 82 - HB ILE 14 7.53 +/- 0.67 0.055% * 0.3354% (0.96 0.02 0.02) = 0.000% QG2 VAL 52 - HB ILE 14 12.31 +/- 0.58 0.003% * 0.3265% (0.93 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HB ILE 14 17.59 +/- 0.99 0.000% * 0.3201% (0.91 0.02 0.02) = 0.000% T QG2 ILE 85 - HB ILE 14 17.64 +/- 0.83 0.000% * 0.0941% (0.27 0.02 0.02) = 0.000% T HB3 ARG+ 48 - HB ILE 14 22.63 +/- 0.95 0.000% * 0.3123% (0.89 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 157 (1.32, 1.74, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 5.62, residual support = 256.5: * O T HG12 ILE 14 - HB ILE 14 2.47 +/- 0.08 99.975% * 99.1685% (0.91 5.62 256.49) = 100.000% kept QG LYS+ 60 - HB ILE 14 11.06 +/- 0.76 0.013% * 0.2563% (0.66 0.02 0.02) = 0.000% T HG LEU 63 - HB ILE 14 11.53 +/- 0.77 0.010% * 0.2987% (0.77 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 14 17.91 +/- 0.69 0.001% * 0.2112% (0.55 0.02 0.02) = 0.000% QG2 THR 51 - HB ILE 14 17.43 +/- 0.57 0.001% * 0.0653% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 158 (1.09, 1.74, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 6.3, residual support = 256.5: * O T HG13 ILE 14 - HB ILE 14 2.46 +/- 0.12 99.975% * 99.2219% (0.91 6.30 256.49) = 100.000% kept HG12 ILE 24 - HB ILE 14 11.37 +/- 1.37 0.013% * 0.3321% (0.96 0.02 0.02) = 0.000% QG1 VAL 52 - HB ILE 14 11.21 +/- 0.58 0.011% * 0.0925% (0.27 0.02 0.02) = 0.000% T HG13 ILE 95 - HB ILE 14 17.50 +/- 0.77 0.001% * 0.2286% (0.66 0.02 0.02) = 0.000% T QG2 ILE 38 - HB ILE 14 22.74 +/- 0.63 0.000% * 0.1249% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.81, 1.74, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 7.3, residual support = 256.5: * O T QD1 ILE 14 - HB ILE 14 3.14 +/- 0.27 99.043% * 99.4834% (0.89 7.30 256.49) = 99.999% kept HG LEU 22 - HB ILE 14 7.73 +/- 0.94 0.655% * 0.0821% (0.27 0.02 0.02) = 0.001% HG13 ILE 24 - HB ILE 14 10.88 +/- 0.89 0.073% * 0.2366% (0.77 0.02 0.02) = 0.000% HB2 LEU 76 - HB ILE 14 9.24 +/- 0.75 0.189% * 0.0737% (0.24 0.02 0.02) = 0.000% T QG2 VAL 61 - HB ILE 14 12.63 +/- 0.60 0.027% * 0.0658% (0.21 0.02 0.02) = 0.000% QG2 VAL 40 - HB ILE 14 14.12 +/- 0.67 0.014% * 0.0585% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.34, 0.95, 59.67 ppm): 14 chemical-shift based assignments, quality = 0.927, support = 5.98, residual support = 256.5: * O T HA ILE 14 - QG2 ILE 14 2.51 +/- 0.06 99.964% * 98.4407% (0.93 5.98 256.49) = 100.000% kept HA THR 4 - QG2 ILE 85 11.66 +/- 0.77 0.011% * 0.0447% (0.13 0.02 0.02) = 0.000% HB THR 4 - QG2 ILE 85 12.05 +/- 1.30 0.011% * 0.0331% (0.09 0.02 0.02) = 0.000% HA ASP- 73 - QG2 ILE 14 14.73 +/- 0.54 0.003% * 0.1074% (0.30 0.02 0.02) = 0.000% HA1 GLY 47 - QG2 ILE 85 12.77 +/- 0.71 0.006% * 0.0240% (0.07 0.02 0.02) = 0.000% HA PRO 33 - QG2 ILE 14 19.49 +/- 0.75 0.000% * 0.2528% (0.71 0.02 0.02) = 0.000% HA PRO 33 - QG2 ILE 85 15.74 +/- 0.63 0.002% * 0.0425% (0.12 0.02 0.02) = 0.000% T HA ILE 38 - QG2 ILE 85 16.47 +/- 0.75 0.001% * 0.0540% (0.15 0.02 0.02) = 0.000% HA ILE 38 - QG2 ILE 14 23.43 +/- 0.69 0.000% * 0.3213% (0.90 0.02 0.02) = 0.000% T HA ILE 14 - QG2 ILE 85 18.27 +/- 0.37 0.001% * 0.0553% (0.16 0.02 0.02) = 0.000% HA1 GLY 47 - QG2 ILE 14 23.14 +/- 0.67 0.000% * 0.1431% (0.40 0.02 0.02) = 0.000% HA THR 4 - QG2 ILE 14 26.12 +/- 1.81 0.000% * 0.2660% (0.75 0.02 0.02) = 0.000% HB THR 4 - QG2 ILE 14 25.91 +/- 3.03 0.000% * 0.1971% (0.55 0.02 0.02) = 0.000% HA ASP- 73 - QG2 ILE 85 17.07 +/- 0.30 0.001% * 0.0180% (0.05 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 161 (1.73, 0.95, 59.67 ppm): 16 chemical-shift based assignments, quality = 0.927, support = 6.31, residual support = 256.5: * O T HB ILE 14 - QG2 ILE 14 2.11 +/- 0.01 99.718% * 98.4309% (0.93 6.31 256.49) = 100.000% kept HB2 GLU- 23 - QG2 ILE 14 6.80 +/- 0.85 0.111% * 0.0916% (0.27 0.02 0.02) = 0.000% HB ILE 95 - QG2 ILE 85 6.19 +/- 0.17 0.159% * 0.0110% (0.03 0.02 0.02) = 0.000% T HB3 PRO 25 - QG2 ILE 14 13.63 +/- 0.84 0.001% * 0.3231% (0.96 0.02 0.02) = 0.000% HB VAL 61 - QG2 ILE 14 12.19 +/- 0.89 0.003% * 0.1237% (0.37 0.02 0.02) = 0.000% T HB2 LYS+ 55 - QG2 ILE 14 13.38 +/- 0.84 0.002% * 0.1355% (0.40 0.02 0.02) = 0.000% HB3 PRO 25 - QG2 ILE 85 13.48 +/- 0.68 0.002% * 0.0543% (0.16 0.02 0.02) = 0.000% HB ILE 95 - QG2 ILE 14 15.03 +/- 0.53 0.001% * 0.0652% (0.19 0.02 0.02) = 0.000% T HG12 ILE 38 - QG2 ILE 85 14.61 +/- 0.59 0.001% * 0.0443% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 48 - QG2 ILE 85 15.46 +/- 0.50 0.001% * 0.0496% (0.15 0.02 0.02) = 0.000% T HB2 ARG+ 48 - QG2 ILE 14 21.41 +/- 0.49 0.000% * 0.2956% (0.88 0.02 0.02) = 0.000% HG12 ILE 38 - QG2 ILE 14 21.82 +/- 0.96 0.000% * 0.2639% (0.78 0.02 0.02) = 0.000% T HB ILE 14 - QG2 ILE 85 17.64 +/- 0.83 0.000% * 0.0524% (0.16 0.02 0.02) = 0.000% HB VAL 61 - QG2 ILE 85 16.13 +/- 0.67 0.001% * 0.0208% (0.06 0.02 0.02) = 0.000% HB2 GLU- 23 - QG2 ILE 85 17.10 +/- 0.49 0.000% * 0.0154% (0.05 0.02 0.02) = 0.000% T HB2 LYS+ 55 - QG2 ILE 85 19.21 +/- 0.48 0.000% * 0.0228% (0.07 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 162 (0.94, 0.95, 59.67 ppm): 2 diagonal assignments: * QG2 ILE 14 - QG2 ILE 14 (0.90) kept QG2 ILE 85 - QG2 ILE 85 (0.05) Peak 163 (1.32, 0.95, 59.67 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 5.44, residual support = 256.5: * O T HG12 ILE 14 - QG2 ILE 14 2.50 +/- 0.42 99.888% * 98.9384% (0.93 5.44 256.49) = 100.000% kept QG LYS+ 60 - QG2 ILE 14 9.55 +/- 0.85 0.061% * 0.2640% (0.67 0.02 0.02) = 0.000% T HG LEU 63 - QG2 ILE 14 11.01 +/- 0.65 0.025% * 0.3078% (0.78 0.02 0.02) = 0.000% QB ALA 34 - QG2 ILE 14 15.79 +/- 0.70 0.003% * 0.2176% (0.55 0.02 0.02) = 0.000% T HG LEU 63 - QG2 ILE 85 13.68 +/- 0.73 0.006% * 0.0517% (0.13 0.02 0.02) = 0.000% QG2 THR 51 - QG2 ILE 14 15.62 +/- 0.36 0.003% * 0.0673% (0.17 0.02 0.02) = 0.000% QG2 THR 51 - QG2 ILE 85 12.70 +/- 0.36 0.009% * 0.0113% (0.03 0.02 0.02) = 0.000% T HG12 ILE 14 - QG2 ILE 85 17.93 +/- 1.10 0.002% * 0.0611% (0.16 0.02 0.02) = 0.000% QB ALA 34 - QG2 ILE 85 15.94 +/- 0.46 0.002% * 0.0365% (0.09 0.02 0.02) = 0.000% QG LYS+ 60 - QG2 ILE 85 17.70 +/- 0.77 0.001% * 0.0443% (0.11 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 164 (1.09, 0.95, 59.67 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 6.0, residual support = 256.5: * O T HG13 ILE 14 - QG2 ILE 14 2.96 +/- 0.42 98.472% * 98.9920% (0.93 6.00 256.49) = 99.999% kept HG13 ILE 95 - QG2 ILE 85 6.35 +/- 0.35 1.322% * 0.0402% (0.11 0.02 0.02) = 0.001% HG12 ILE 24 - QG2 ILE 14 11.12 +/- 1.15 0.055% * 0.3480% (0.98 0.02 0.02) = 0.000% T QG1 VAL 52 - QG2 ILE 14 10.40 +/- 0.41 0.066% * 0.0970% (0.27 0.02 0.02) = 0.000% HG12 ILE 24 - QG2 ILE 85 11.95 +/- 0.71 0.029% * 0.0585% (0.16 0.02 0.02) = 0.000% HG13 ILE 95 - QG2 ILE 14 16.37 +/- 0.43 0.004% * 0.2396% (0.67 0.02 0.02) = 0.000% QG1 VAL 52 - QG2 ILE 85 11.99 +/- 0.38 0.028% * 0.0163% (0.05 0.02 0.02) = 0.000% T QG2 ILE 38 - QG2 ILE 85 12.92 +/- 0.97 0.019% * 0.0220% (0.06 0.02 0.02) = 0.000% T HG13 ILE 14 - QG2 ILE 85 17.33 +/- 0.81 0.003% * 0.0554% (0.16 0.02 0.02) = 0.000% QG2 ILE 38 - QG2 ILE 14 20.24 +/- 0.59 0.001% * 0.1309% (0.37 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 165 (0.81, 0.95, 59.67 ppm): 12 chemical-shift based assignments, quality = 0.905, support = 6.61, residual support = 256.5: * T QD1 ILE 14 - QG2 ILE 14 2.17 +/- 0.21 99.878% * 99.2846% (0.90 6.61 256.49) = 100.000% kept HG LEU 22 - QG2 ILE 14 8.14 +/- 0.75 0.043% * 0.0905% (0.27 0.02 0.02) = 0.000% T HB2 LEU 76 - QG2 ILE 14 8.80 +/- 0.56 0.042% * 0.0812% (0.24 0.02 0.02) = 0.000% HG13 ILE 24 - QG2 ILE 14 10.73 +/- 0.84 0.008% * 0.2607% (0.78 0.02 0.02) = 0.000% QG2 VAL 61 - QG2 ILE 14 11.40 +/- 0.68 0.005% * 0.0725% (0.22 0.02 0.02) = 0.000% HG13 ILE 24 - QG2 ILE 85 11.90 +/- 0.45 0.004% * 0.0438% (0.13 0.02 0.02) = 0.000% QG2 VAL 40 - QG2 ILE 14 12.99 +/- 0.57 0.003% * 0.0644% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - QG2 ILE 85 10.72 +/- 0.70 0.009% * 0.0108% (0.03 0.02 0.02) = 0.000% HG LEU 22 - QG2 ILE 85 12.94 +/- 0.75 0.003% * 0.0152% (0.05 0.02 0.02) = 0.000% T QD1 ILE 14 - QG2 ILE 85 15.58 +/- 0.44 0.001% * 0.0505% (0.15 0.02 0.02) = 0.000% QG2 VAL 61 - QG2 ILE 85 13.93 +/- 0.45 0.002% * 0.0122% (0.04 0.02 0.02) = 0.000% T HB2 LEU 76 - QG2 ILE 85 14.88 +/- 0.24 0.001% * 0.0136% (0.04 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 166 (4.34, 1.33, 26.98 ppm): 14 chemical-shift based assignments, quality = 0.913, support = 5.44, residual support = 256.5: * O T HA ILE 14 - HG12 ILE 14 3.45 +/- 0.28 99.847% * 98.0967% (0.91 5.44 256.49) = 100.000% kept HA PRO 33 - HG LEU 63 11.56 +/- 0.70 0.082% * 0.0771% (0.20 0.02 0.02) = 0.000% T HA ILE 14 - HG LEU 63 13.66 +/- 0.31 0.029% * 0.1004% (0.25 0.02 0.02) = 0.000% HA ILE 38 - HG LEU 63 15.31 +/- 0.45 0.014% * 0.0980% (0.25 0.02 0.02) = 0.000% HA ASP- 73 - HG12 ILE 14 18.41 +/- 0.71 0.004% * 0.1177% (0.30 0.02 0.02) = 0.000% HA ASP- 73 - HG LEU 63 15.67 +/- 0.99 0.014% * 0.0328% (0.08 0.02 0.02) = 0.000% HA PRO 33 - HG12 ILE 14 22.96 +/- 1.15 0.001% * 0.2768% (0.70 0.02 0.02) = 0.000% HA ILE 38 - HG12 ILE 14 27.76 +/- 1.10 0.000% * 0.3519% (0.89 0.02 0.02) = 0.000% HA1 GLY 47 - HG LEU 63 20.05 +/- 0.54 0.003% * 0.0436% (0.11 0.02 0.02) = 0.000% HA THR 4 - HG LEU 63 22.98 +/- 1.90 0.001% * 0.0811% (0.21 0.02 0.02) = 0.000% HB THR 4 - HG LEU 63 22.82 +/- 3.01 0.002% * 0.0601% (0.15 0.02 0.02) = 0.000% HA THR 4 - HG12 ILE 14 29.25 +/- 2.55 0.000% * 0.2914% (0.74 0.02 0.02) = 0.000% HB THR 4 - HG12 ILE 14 29.00 +/- 3.83 0.000% * 0.2158% (0.55 0.02 0.02) = 0.000% HA1 GLY 47 - HG12 ILE 14 27.31 +/- 0.95 0.000% * 0.1567% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (1.73, 1.33, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.913, support = 5.62, residual support = 256.5: * O T HB ILE 14 - HG12 ILE 14 2.47 +/- 0.08 99.601% * 98.0451% (0.91 5.62 256.49) = 100.000% kept HB2 GLU- 23 - HG12 ILE 14 7.88 +/- 1.11 0.120% * 0.1026% (0.27 0.02 0.02) = 0.000% T HB2 LYS+ 55 - HG LEU 63 7.83 +/- 0.31 0.101% * 0.0422% (0.11 0.02 13.64) = 0.000% HB VAL 61 - HG LEU 63 8.53 +/- 1.14 0.082% * 0.0385% (0.10 0.02 0.02) = 0.000% HB2 GLU- 23 - HG LEU 63 8.72 +/- 0.78 0.062% * 0.0285% (0.07 0.02 5.87) = 0.000% T HB ILE 14 - HG LEU 63 11.53 +/- 0.77 0.010% * 0.0971% (0.25 0.02 0.02) = 0.000% HB3 PRO 25 - HG12 ILE 14 14.42 +/- 1.27 0.003% * 0.3615% (0.95 0.02 0.02) = 0.000% HB3 PRO 25 - HG LEU 63 12.60 +/- 1.41 0.007% * 0.1006% (0.26 0.02 0.02) = 0.000% HB VAL 61 - HG12 ILE 14 14.01 +/- 1.24 0.003% * 0.1384% (0.36 0.02 0.02) = 0.000% HG12 ILE 38 - HG LEU 63 13.74 +/- 1.04 0.004% * 0.0822% (0.22 0.02 0.02) = 0.000% T HB2 LYS+ 55 - HG12 ILE 14 16.87 +/- 1.14 0.001% * 0.1516% (0.40 0.02 0.02) = 0.000% HB ILE 95 - HG12 ILE 14 16.24 +/- 1.15 0.001% * 0.0730% (0.19 0.02 0.02) = 0.000% HB ILE 95 - HG LEU 63 14.29 +/- 0.71 0.003% * 0.0203% (0.05 0.02 0.02) = 0.000% HB2 ARG+ 48 - HG LEU 63 18.39 +/- 0.82 0.001% * 0.0921% (0.24 0.02 0.02) = 0.000% HB2 ARG+ 48 - HG12 ILE 14 25.85 +/- 0.81 0.000% * 0.3308% (0.87 0.02 0.02) = 0.000% HG12 ILE 38 - HG12 ILE 14 25.56 +/- 1.45 0.000% * 0.2953% (0.77 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 168 (0.94, 1.33, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 5.44, residual support = 256.5: * O T QG2 ILE 14 - HG12 ILE 14 2.50 +/- 0.42 94.724% * 97.8565% (0.89 5.44 256.49) = 99.993% kept QG2 VAL 52 - HG LEU 63 4.65 +/- 0.61 4.883% * 0.1046% (0.26 0.02 34.15) = 0.006% QD2 LEU 82 - HG12 ILE 14 8.41 +/- 0.95 0.214% * 0.3861% (0.96 0.02 0.02) = 0.001% QD2 LEU 82 - HG LEU 63 8.55 +/- 0.41 0.086% * 0.1075% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG LEU 63 9.98 +/- 1.53 0.056% * 0.1026% (0.25 0.02 0.02) = 0.000% T QG2 ILE 14 - HG LEU 63 11.01 +/- 0.65 0.022% * 0.1001% (0.25 0.02 0.02) = 0.000% QG2 VAL 52 - HG12 ILE 14 13.90 +/- 0.72 0.006% * 0.3759% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG12 ILE 14 18.70 +/- 1.26 0.001% * 0.3685% (0.91 0.02 0.02) = 0.000% T QG2 ILE 85 - HG LEU 63 13.68 +/- 0.73 0.006% * 0.0301% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG LEU 63 16.90 +/- 0.97 0.001% * 0.1001% (0.25 0.02 0.02) = 0.000% T QG2 ILE 85 - HG12 ILE 14 17.93 +/- 1.10 0.001% * 0.1083% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG12 ILE 14 24.35 +/- 0.88 0.000% * 0.3596% (0.89 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 169 (1.32, 1.33, 26.98 ppm): 2 diagonal assignments: * HG12 ILE 14 - HG12 ILE 14 (0.91) kept HG LEU 63 - HG LEU 63 (0.22) Peak 170 (1.09, 1.33, 26.98 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 5.26, residual support = 253.9: * O T HG13 ILE 14 - HG12 ILE 14 1.75 +/- 0.00 82.825% * 94.1214% (0.91 5.31 256.49) = 98.999% kept QG1 VAL 52 - HG LEU 63 2.99 +/- 0.87 16.801% * 4.6897% (0.07 3.24 34.15) = 1.001% HG12 ILE 24 - HG LEU 63 5.18 +/- 1.39 0.371% * 0.1040% (0.27 0.02 7.25) = 0.000% HG12 ILE 24 - HG12 ILE 14 12.30 +/- 1.69 0.001% * 0.3737% (0.96 0.02 0.02) = 0.000% QG1 VAL 52 - HG12 ILE 14 12.87 +/- 0.71 0.001% * 0.1041% (0.27 0.02 0.02) = 0.000% T HG13 ILE 14 - HG LEU 63 12.92 +/- 0.85 0.001% * 0.0986% (0.25 0.02 0.02) = 0.000% HG13 ILE 95 - HG12 ILE 14 18.19 +/- 1.04 0.000% * 0.2572% (0.66 0.02 0.02) = 0.000% HG13 ILE 95 - HG LEU 63 14.71 +/- 0.47 0.000% * 0.0716% (0.18 0.02 0.02) = 0.000% T QG2 ILE 38 - HG LEU 63 13.73 +/- 0.59 0.000% * 0.0391% (0.10 0.02 0.02) = 0.000% T QG2 ILE 38 - HG12 ILE 14 23.77 +/- 0.89 0.000% * 0.1405% (0.36 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 171 (0.81, 1.33, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 6.04, residual support = 256.5: * O T QD1 ILE 14 - HG12 ILE 14 2.13 +/- 0.00 97.169% * 99.1136% (0.89 6.04 256.49) = 99.999% kept HG13 ILE 24 - HG LEU 63 5.46 +/- 1.48 0.879% * 0.0793% (0.22 0.02 7.25) = 0.001% HG LEU 22 - HG LEU 63 5.09 +/- 0.82 1.029% * 0.0275% (0.07 0.02 47.57) = 0.000% QG2 VAL 40 - HG LEU 63 4.82 +/- 0.35 0.803% * 0.0196% (0.05 0.02 0.02) = 0.000% HG LEU 22 - HG12 ILE 14 9.12 +/- 1.14 0.020% * 0.0989% (0.27 0.02 0.02) = 0.000% QG2 VAL 61 - HG LEU 63 7.22 +/- 0.86 0.080% * 0.0220% (0.06 0.02 0.02) = 0.000% HG13 ILE 24 - HG12 ILE 14 11.74 +/- 1.23 0.004% * 0.2848% (0.77 0.02 0.02) = 0.000% HB2 LEU 76 - HG12 ILE 14 10.85 +/- 0.88 0.006% * 0.0887% (0.24 0.02 0.02) = 0.000% T QD1 ILE 14 - HG LEU 63 12.42 +/- 0.41 0.002% * 0.0914% (0.25 0.02 0.02) = 0.000% QG2 VAL 61 - HG12 ILE 14 13.38 +/- 0.97 0.002% * 0.0792% (0.21 0.02 0.02) = 0.000% HB2 LEU 76 - HG LEU 63 11.27 +/- 0.57 0.005% * 0.0247% (0.07 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 14 15.47 +/- 0.87 0.001% * 0.0704% (0.19 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.34, 1.10, 26.98 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 5.98, residual support = 256.5: * O T HA ILE 14 - HG13 ILE 14 3.08 +/- 0.36 99.995% * 98.7087% (0.91 5.98 256.49) = 100.000% kept HA ASP- 73 - HG13 ILE 14 17.76 +/- 0.77 0.003% * 0.1077% (0.30 0.02 0.02) = 0.000% HA PRO 33 - HG13 ILE 14 22.76 +/- 0.91 0.001% * 0.2535% (0.70 0.02 0.02) = 0.000% HA ILE 38 - HG13 ILE 14 27.46 +/- 0.86 0.000% * 0.3222% (0.89 0.02 0.02) = 0.000% HB THR 4 - HG13 ILE 14 28.58 +/- 3.52 0.000% * 0.1976% (0.55 0.02 0.02) = 0.000% HA THR 4 - HG13 ILE 14 28.81 +/- 2.14 0.000% * 0.2668% (0.74 0.02 0.02) = 0.000% HA1 GLY 47 - HG13 ILE 14 26.53 +/- 1.03 0.000% * 0.1435% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 173 (1.73, 1.10, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 6.3, residual support = 256.5: * O T HB ILE 14 - HG13 ILE 14 2.46 +/- 0.12 99.888% * 98.6956% (0.91 6.30 256.49) = 100.000% kept HB2 GLU- 23 - HG13 ILE 14 8.04 +/- 1.03 0.103% * 0.0920% (0.27 0.02 0.02) = 0.000% HB3 PRO 25 - HG13 ILE 14 14.32 +/- 1.05 0.003% * 0.3245% (0.95 0.02 0.02) = 0.000% HB VAL 61 - HG13 ILE 14 14.04 +/- 1.08 0.003% * 0.1242% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG13 ILE 14 16.90 +/- 1.00 0.001% * 0.1361% (0.40 0.02 0.02) = 0.000% T HB ILE 95 - HG13 ILE 14 15.43 +/- 0.95 0.002% * 0.0655% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 48 - HG13 ILE 14 25.14 +/- 0.92 0.000% * 0.2969% (0.87 0.02 0.02) = 0.000% T HG12 ILE 38 - HG13 ILE 14 25.25 +/- 1.27 0.000% * 0.2651% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 174 (0.94, 1.10, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.0, residual support = 256.5: * O T QG2 ILE 14 - HG13 ILE 14 2.96 +/- 0.42 99.460% * 98.5399% (0.89 6.00 256.49) = 99.998% kept QD2 LEU 82 - HG13 ILE 14 7.71 +/- 0.63 0.518% * 0.3527% (0.96 0.02 0.02) = 0.002% QG2 VAL 52 - HG13 ILE 14 13.47 +/- 0.61 0.016% * 0.3434% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG13 ILE 14 18.75 +/- 1.10 0.002% * 0.3366% (0.91 0.02 0.02) = 0.000% T QG2 ILE 85 - HG13 ILE 14 17.33 +/- 0.81 0.003% * 0.0989% (0.27 0.02 0.02) = 0.000% T HB3 ARG+ 48 - HG13 ILE 14 23.64 +/- 1.09 0.001% * 0.3285% (0.89 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 175 (1.32, 1.10, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 5.31, residual support = 256.5: * O T HG12 ILE 14 - HG13 ILE 14 1.75 +/- 0.00 99.998% * 99.1210% (0.91 5.31 256.49) = 100.000% kept QG LYS+ 60 - HG13 ILE 14 11.42 +/- 1.12 0.002% * 0.2709% (0.66 0.02 0.02) = 0.000% T HG LEU 63 - HG13 ILE 14 12.92 +/- 0.85 0.001% * 0.3158% (0.77 0.02 0.02) = 0.000% QB ALA 34 - HG13 ILE 14 18.79 +/- 0.89 0.000% * 0.2233% (0.55 0.02 0.02) = 0.000% QG2 THR 51 - HG13 ILE 14 18.69 +/- 0.60 0.000% * 0.0691% (0.17 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 176 (1.09, 1.10, 26.98 ppm): 1 diagonal assignment: * HG13 ILE 14 - HG13 ILE 14 (0.91) kept Peak 177 (0.81, 1.10, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.61, residual support = 256.5: * O T QD1 ILE 14 - HG13 ILE 14 2.13 +/- 0.00 99.955% * 99.4298% (0.89 6.61 256.49) = 100.000% kept HG LEU 22 - HG13 ILE 14 8.64 +/- 0.98 0.028% * 0.0907% (0.27 0.02 0.02) = 0.000% HG13 ILE 24 - HG13 ILE 14 11.42 +/- 0.99 0.005% * 0.2611% (0.77 0.02 0.02) = 0.000% HB2 LEU 76 - HG13 ILE 14 10.12 +/- 0.84 0.010% * 0.0813% (0.24 0.02 0.02) = 0.000% T QG2 VAL 61 - HG13 ILE 14 13.40 +/- 0.83 0.002% * 0.0726% (0.21 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 14 15.16 +/- 0.66 0.001% * 0.0645% (0.19 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 178 (4.34, 0.82, 53.52 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 6.56, residual support = 256.5: * T HA ILE 14 - QD1 ILE 14 1.98 +/- 0.30 99.999% * 98.8225% (0.93 6.56 256.49) = 100.000% kept HA ASP- 73 - QD1 ILE 14 15.26 +/- 0.20 0.001% * 0.0982% (0.30 0.02 0.02) = 0.000% HA PRO 33 - QD1 ILE 14 20.75 +/- 0.43 0.000% * 0.2311% (0.71 0.02 0.02) = 0.000% HA ILE 38 - QD1 ILE 14 24.66 +/- 0.44 0.000% * 0.2938% (0.90 0.02 0.02) = 0.000% HA1 GLY 47 - QD1 ILE 14 23.18 +/- 0.54 0.000% * 0.1309% (0.40 0.02 0.02) = 0.000% HB THR 4 - QD1 ILE 14 25.38 +/- 2.97 0.000% * 0.1802% (0.55 0.02 0.02) = 0.000% HA THR 4 - QD1 ILE 14 25.57 +/- 1.69 0.000% * 0.2433% (0.75 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 179 (1.73, 0.82, 53.52 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 7.3, residual support = 256.5: * O T HB ILE 14 - QD1 ILE 14 3.14 +/- 0.27 99.583% * 98.8711% (0.93 7.30 256.49) = 100.000% kept HB2 GLU- 23 - QD1 ILE 14 8.21 +/- 0.46 0.357% * 0.0797% (0.27 0.02 0.02) = 0.000% HB3 PRO 25 - QD1 ILE 14 13.47 +/- 0.58 0.018% * 0.2808% (0.96 0.02 0.02) = 0.000% HB VAL 61 - QD1 ILE 14 13.36 +/- 0.54 0.019% * 0.1075% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 55 - QD1 ILE 14 15.58 +/- 0.49 0.007% * 0.1178% (0.40 0.02 0.02) = 0.000% HB ILE 95 - QD1 ILE 14 13.90 +/- 0.37 0.014% * 0.0567% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 48 - QD1 ILE 14 21.91 +/- 0.39 0.001% * 0.2569% (0.88 0.02 0.02) = 0.000% HG12 ILE 38 - QD1 ILE 14 22.84 +/- 0.75 0.001% * 0.2294% (0.78 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 180 (0.94, 0.82, 53.52 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 6.61, residual support = 256.5: * T QG2 ILE 14 - QD1 ILE 14 2.17 +/- 0.21 99.911% * 98.6723% (0.90 6.61 256.49) = 100.000% kept QD2 LEU 82 - QD1 ILE 14 7.22 +/- 0.27 0.084% * 0.3207% (0.97 0.02 0.02) = 0.000% QG2 VAL 52 - QD1 ILE 14 12.47 +/- 0.24 0.003% * 0.3123% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 56 - QD1 ILE 14 17.26 +/- 0.82 0.001% * 0.3061% (0.93 0.02 0.02) = 0.000% T QG2 ILE 85 - QD1 ILE 14 15.58 +/- 0.44 0.001% * 0.0900% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 48 - QD1 ILE 14 20.70 +/- 0.63 0.000% * 0.2987% (0.90 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 181 (1.32, 0.82, 53.52 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 6.04, residual support = 256.5: * O T HG12 ILE 14 - QD1 ILE 14 2.13 +/- 0.00 99.989% * 99.2255% (0.93 6.04 256.49) = 100.000% kept QG LYS+ 60 - QD1 ILE 14 10.58 +/- 0.66 0.007% * 0.2387% (0.67 0.02 0.02) = 0.000% T HG LEU 63 - QD1 ILE 14 12.42 +/- 0.41 0.003% * 0.2782% (0.78 0.02 0.02) = 0.000% QB ALA 34 - QD1 ILE 14 17.06 +/- 0.45 0.000% * 0.1967% (0.55 0.02 0.02) = 0.000% QG2 THR 51 - QD1 ILE 14 16.84 +/- 0.24 0.000% * 0.0609% (0.17 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 182 (1.09, 0.82, 53.52 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 6.61, residual support = 256.5: * O T HG13 ILE 14 - QD1 ILE 14 2.13 +/- 0.00 99.992% * 99.2574% (0.93 6.61 256.49) = 100.000% kept HG12 ILE 24 - QD1 ILE 14 11.80 +/- 1.00 0.004% * 0.3169% (0.98 0.02 0.02) = 0.000% QG1 VAL 52 - QD1 ILE 14 11.72 +/- 0.23 0.004% * 0.0883% (0.27 0.02 0.02) = 0.000% HG13 ILE 95 - QD1 ILE 14 15.53 +/- 0.28 0.001% * 0.2182% (0.67 0.02 0.02) = 0.000% QG2 ILE 38 - QD1 ILE 14 21.08 +/- 0.44 0.000% * 0.1192% (0.37 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 183 (0.81, 0.82, 53.52 ppm): 1 diagonal assignment: * QD1 ILE 14 - QD1 ILE 14 (0.90) kept Peak 186 (3.99, 3.99, 62.90 ppm): 1 diagonal assignment: * HA SER 15 - HA SER 15 (1.00) kept Peak 188 (4.12, 4.13, 59.15 ppm): 1 diagonal assignment: * HA GLU- 16 - HA GLU- 16 (0.91) kept Peak 189 (2.08, 4.13, 59.15 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 4.0, residual support = 90.4: * O T HB2 GLU- 16 - HA GLU- 16 3.02 +/- 0.06 99.976% * 97.9363% (0.91 4.00 90.44) = 100.000% kept HB2 LYS+ 11 - HA GLU- 16 12.86 +/- 0.75 0.018% * 0.3140% (0.59 0.02 0.02) = 0.000% HG2 MET 54 - HA GLU- 16 16.33 +/- 0.84 0.004% * 0.5165% (0.96 0.02 0.02) = 0.000% HB3 PRO 37 - HA GLU- 16 26.30 +/- 0.62 0.000% * 0.4642% (0.87 0.02 0.02) = 0.000% HG3 GLN 83 - HA GLU- 16 20.96 +/- 0.66 0.001% * 0.1024% (0.19 0.02 0.02) = 0.000% QB ARG+ 88 - HA GLU- 16 28.05 +/- 1.03 0.000% * 0.4145% (0.77 0.02 0.02) = 0.000% HB2 MET 1 - HA GLU- 16 35.35 +/- 3.40 0.000% * 0.2520% (0.47 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.91, 4.13, 59.15 ppm): 8 chemical-shift based assignments, quality = 0.891, support = 4.0, residual support = 90.4: * O T HB3 GLU- 16 - HA GLU- 16 2.54 +/- 0.11 98.871% * 97.5343% (0.89 4.00 90.44) = 99.998% kept HB2 LYS+ 17 - HA GLU- 16 5.42 +/- 0.23 1.108% * 0.1317% (0.24 0.02 72.96) = 0.002% HB VAL 71 - HA GLU- 16 10.82 +/- 0.64 0.019% * 0.4877% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 60 - HA GLU- 16 15.69 +/- 1.08 0.002% * 0.4877% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA GLU- 16 18.80 +/- 0.80 0.001% * 0.1802% (0.33 0.02 0.02) = 0.000% QB GLU- 6 - HA GLU- 16 26.66 +/- 0.60 0.000% * 0.4738% (0.87 0.02 0.02) = 0.000% HB3 TYR 31 - HA GLU- 16 25.73 +/- 1.20 0.000% * 0.3629% (0.66 0.02 0.02) = 0.000% QG PRO 37 - HA GLU- 16 25.36 +/- 0.57 0.000% * 0.3418% (0.62 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.27, 4.13, 59.15 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 4.31, residual support = 90.4: * O T QG GLU- 16 - HA GLU- 16 2.44 +/- 0.26 99.999% * 99.0767% (0.91 4.31 90.44) = 100.000% kept T HB VAL 40 - HA GLU- 16 21.08 +/- 0.61 0.000% * 0.4856% (0.97 0.02 0.02) = 0.000% HG2 GLN 83 - HA GLU- 16 21.21 +/- 0.85 0.000% * 0.3526% (0.70 0.02 0.02) = 0.000% HB3 GLN 8 - HA GLU- 16 24.21 +/- 0.71 0.000% * 0.0851% (0.17 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 192 (4.12, 2.09, 30.10 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 4.0, residual support = 90.4: * O T HA GLU- 16 - HB2 GLU- 16 3.02 +/- 0.06 98.372% * 97.8921% (0.93 4.00 90.44) = 99.993% kept QB SER 19 - HB2 GLU- 16 6.06 +/- 0.36 1.624% * 0.3954% (0.75 0.02 4.42) = 0.007% HA LEU 26 - HB2 GLU- 16 19.34 +/- 0.96 0.002% * 0.3954% (0.75 0.02 0.02) = 0.000% HA ILE 95 - HB2 GLU- 16 19.94 +/- 0.30 0.001% * 0.4488% (0.85 0.02 0.02) = 0.000% HA GLU- 30 - HB2 GLU- 16 25.56 +/- 0.96 0.000% * 0.3554% (0.67 0.02 0.02) = 0.000% HB THR 39 - HB2 GLU- 16 27.46 +/- 0.88 0.000% * 0.5128% (0.97 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 193 (2.08, 2.09, 30.10 ppm): 1 diagonal assignment: * HB2 GLU- 16 - HB2 GLU- 16 (0.93) kept Peak 194 (1.91, 2.09, 30.10 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 4.0, residual support = 90.4: * O T HB3 GLU- 16 - HB2 GLU- 16 1.75 +/- 0.00 99.420% * 97.5343% (0.90 4.00 90.44) = 99.999% kept HB2 LYS+ 17 - HB2 GLU- 16 4.22 +/- 0.36 0.578% * 0.1317% (0.24 0.02 72.96) = 0.001% HB VAL 71 - HB2 GLU- 16 12.06 +/- 0.50 0.001% * 0.4877% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 60 - HB2 GLU- 16 14.23 +/- 1.20 0.000% * 0.4877% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 GLU- 16 19.52 +/- 0.78 0.000% * 0.1802% (0.33 0.02 0.02) = 0.000% QB GLU- 6 - HB2 GLU- 16 25.70 +/- 0.76 0.000% * 0.4738% (0.88 0.02 0.02) = 0.000% HB3 TYR 31 - HB2 GLU- 16 24.80 +/- 1.32 0.000% * 0.3629% (0.67 0.02 0.02) = 0.000% T QG PRO 37 - HB2 GLU- 16 25.19 +/- 0.75 0.000% * 0.3418% (0.63 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.27, 2.09, 30.10 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.31, residual support = 90.4: * O T QG GLU- 16 - HB2 GLU- 16 2.21 +/- 0.06 100.000% * 99.0767% (0.93 4.31 90.44) = 100.000% kept HG2 GLN 83 - HB2 GLU- 16 20.19 +/- 0.87 0.000% * 0.3526% (0.71 0.02 0.02) = 0.000% T HB VAL 40 - HB2 GLU- 16 21.29 +/- 0.75 0.000% * 0.4856% (0.98 0.02 0.02) = 0.000% HB3 GLN 8 - HB2 GLU- 16 23.04 +/- 0.88 0.000% * 0.0851% (0.17 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 196 (4.12, 1.92, 30.10 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 4.0, residual support = 90.4: * O T HA GLU- 16 - HB3 GLU- 16 2.54 +/- 0.11 99.054% * 97.8921% (0.93 4.00 90.44) = 99.996% kept QB SER 19 - HB3 GLU- 16 5.61 +/- 0.35 0.945% * 0.3954% (0.75 0.02 4.42) = 0.004% HA LEU 26 - HB3 GLU- 16 19.76 +/- 1.15 0.000% * 0.3954% (0.75 0.02 0.02) = 0.000% HA ILE 95 - HB3 GLU- 16 21.20 +/- 0.35 0.000% * 0.4488% (0.85 0.02 0.02) = 0.000% HA GLU- 30 - HB3 GLU- 16 25.98 +/- 1.15 0.000% * 0.3554% (0.67 0.02 0.02) = 0.000% HB THR 39 - HB3 GLU- 16 27.69 +/- 1.08 0.000% * 0.5128% (0.97 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.08, 1.92, 30.10 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 4.0, residual support = 90.4: * O T HB2 GLU- 16 - HB3 GLU- 16 1.75 +/- 0.00 99.999% * 97.9363% (0.93 4.00 90.44) = 100.000% kept HB2 LYS+ 11 - HB3 GLU- 16 12.74 +/- 0.88 0.001% * 0.3140% (0.59 0.02 0.02) = 0.000% HG2 MET 54 - HB3 GLU- 16 16.18 +/- 1.14 0.000% * 0.5165% (0.98 0.02 0.02) = 0.000% T HB3 PRO 37 - HB3 GLU- 16 26.12 +/- 1.05 0.000% * 0.4642% (0.88 0.02 0.02) = 0.000% HG3 GLN 83 - HB3 GLU- 16 21.25 +/- 0.81 0.000% * 0.1024% (0.19 0.02 0.02) = 0.000% QB ARG+ 88 - HB3 GLU- 16 28.16 +/- 1.19 0.000% * 0.4145% (0.78 0.02 0.02) = 0.000% HB2 MET 1 - HB3 GLU- 16 34.53 +/- 3.69 0.000% * 0.2520% (0.48 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 198 (1.91, 1.92, 30.10 ppm): 1 diagonal assignment: * HB3 GLU- 16 - HB3 GLU- 16 (0.90) kept Peak 199 (2.27, 1.92, 30.10 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.31, residual support = 90.4: * O T QG GLU- 16 - HB3 GLU- 16 2.53 +/- 0.05 99.999% * 99.0767% (0.93 4.31 90.44) = 100.000% kept T HB VAL 40 - HB3 GLU- 16 21.46 +/- 0.93 0.000% * 0.4856% (0.98 0.02 0.02) = 0.000% HG2 GLN 83 - HB3 GLU- 16 21.55 +/- 0.88 0.000% * 0.3526% (0.71 0.02 0.02) = 0.000% HB3 GLN 8 - HB3 GLU- 16 24.22 +/- 0.95 0.000% * 0.0851% (0.17 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 200 (4.12, 2.28, 36.04 ppm): 18 chemical-shift based assignments, quality = 0.913, support = 4.31, residual support = 90.4: * O T HA GLU- 16 - QG GLU- 16 2.44 +/- 0.26 98.339% * 95.9713% (0.91 4.31 90.44) = 99.994% kept QB SER 19 - QG GLU- 16 5.47 +/- 0.43 1.198% * 0.3595% (0.74 0.02 4.42) = 0.005% HB THR 39 - HB VAL 40 6.54 +/- 0.38 0.311% * 0.3809% (0.78 0.02 28.94) = 0.001% HA LEU 26 - QG GLU- 59 7.64 +/- 0.34 0.126% * 0.0279% (0.06 0.02 14.91) = 0.000% HA GLU- 30 - HB VAL 40 13.18 +/- 0.98 0.006% * 0.2640% (0.54 0.02 0.02) = 0.000% HA LEU 26 - HB VAL 40 13.49 +/- 0.92 0.005% * 0.2937% (0.60 0.02 0.02) = 0.000% QB SER 19 - HB VAL 40 16.45 +/- 0.39 0.001% * 0.2937% (0.60 0.02 0.02) = 0.000% HA ILE 95 - HB VAL 40 17.34 +/- 0.68 0.001% * 0.3333% (0.68 0.02 0.02) = 0.000% HA LEU 26 - QG GLU- 16 18.93 +/- 1.27 0.001% * 0.3595% (0.74 0.02 0.02) = 0.000% HA ILE 95 - QG GLU- 16 18.69 +/- 0.45 0.001% * 0.4081% (0.84 0.02 0.02) = 0.000% HA GLU- 30 - QG GLU- 59 11.88 +/- 0.73 0.009% * 0.0251% (0.05 0.02 0.02) = 0.000% T HA GLU- 16 - HB VAL 40 21.08 +/- 0.61 0.000% * 0.3635% (0.75 0.02 0.02) = 0.000% HA GLU- 30 - QG GLU- 16 24.48 +/- 1.33 0.000% * 0.3231% (0.66 0.02 0.02) = 0.000% HB THR 39 - QG GLU- 16 25.88 +/- 0.90 0.000% * 0.4663% (0.96 0.02 0.02) = 0.000% QB SER 19 - QG GLU- 59 17.88 +/- 1.19 0.001% * 0.0279% (0.06 0.02 0.02) = 0.000% HA GLU- 16 - QG GLU- 59 19.40 +/- 1.48 0.001% * 0.0345% (0.07 0.02 0.02) = 0.000% HB THR 39 - QG GLU- 59 21.20 +/- 0.61 0.000% * 0.0362% (0.07 0.02 0.02) = 0.000% HA ILE 95 - QG GLU- 59 25.38 +/- 0.74 0.000% * 0.0317% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.08, 2.28, 36.04 ppm): 21 chemical-shift based assignments, quality = 0.913, support = 4.31, residual support = 90.4: * O T HB2 GLU- 16 - QG GLU- 16 2.21 +/- 0.06 99.681% * 96.0461% (0.91 4.31 90.44) = 99.999% kept HG2 MET 54 - HB VAL 40 6.64 +/- 0.94 0.264% * 0.3837% (0.79 0.02 0.46) = 0.001% HB3 PRO 37 - HB VAL 40 8.36 +/- 0.54 0.036% * 0.3449% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 11 - QG GLU- 16 11.76 +/- 0.87 0.006% * 0.2855% (0.59 0.02 0.02) = 0.000% QB ARG+ 88 - HB VAL 40 13.19 +/- 1.18 0.003% * 0.3080% (0.63 0.02 0.02) = 0.000% HG2 MET 54 - QG GLU- 16 15.82 +/- 1.25 0.001% * 0.4697% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 11 - HB VAL 40 14.55 +/- 1.01 0.001% * 0.2333% (0.48 0.02 0.02) = 0.000% HG2 MET 54 - QG GLU- 59 12.81 +/- 0.93 0.003% * 0.0364% (0.07 0.02 0.02) = 0.000% T HG3 GLN 83 - HB VAL 40 16.41 +/- 1.31 0.001% * 0.0761% (0.16 0.02 0.02) = 0.000% HB2 MET 1 - HB VAL 40 20.67 +/- 3.00 0.000% * 0.1872% (0.38 0.02 0.02) = 0.000% T HB2 GLU- 16 - HB VAL 40 21.29 +/- 0.75 0.000% * 0.3638% (0.75 0.02 0.02) = 0.000% HB3 PRO 37 - QG GLU- 59 15.56 +/- 0.81 0.001% * 0.0327% (0.07 0.02 0.02) = 0.000% T HG3 GLN 83 - QG GLU- 16 19.02 +/- 0.74 0.000% * 0.0932% (0.19 0.02 0.02) = 0.000% HB3 PRO 37 - QG GLU- 16 24.88 +/- 1.10 0.000% * 0.4222% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 11 - QG GLU- 59 16.13 +/- 1.20 0.001% * 0.0221% (0.05 0.02 0.02) = 0.000% QB ARG+ 88 - QG GLU- 16 25.78 +/- 0.91 0.000% * 0.3770% (0.77 0.02 0.02) = 0.000% HB2 GLU- 16 - QG GLU- 59 17.92 +/- 1.58 0.000% * 0.0345% (0.07 0.02 0.02) = 0.000% HB2 MET 1 - QG GLU- 59 18.39 +/- 4.03 0.001% * 0.0178% (0.04 0.02 0.02) = 0.000% QB ARG+ 88 - QG GLU- 59 20.85 +/- 0.55 0.000% * 0.0292% (0.06 0.02 0.02) = 0.000% HB2 MET 1 - QG GLU- 16 31.92 +/- 3.44 0.000% * 0.2292% (0.47 0.02 0.02) = 0.000% HG3 GLN 83 - QG GLU- 59 21.75 +/- 1.00 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 202 (1.91, 2.28, 36.04 ppm): 24 chemical-shift based assignments, quality = 0.891, support = 4.31, residual support = 90.4: * O T HB3 GLU- 16 - QG GLU- 16 2.53 +/- 0.05 89.717% * 95.3688% (0.89 4.31 90.44) = 99.988% kept HB2 LYS+ 17 - QG GLU- 16 5.45 +/- 0.99 4.494% * 0.1194% (0.24 0.02 72.96) = 0.006% HB3 ARG+ 53 - HB VAL 40 5.35 +/- 1.35 2.989% * 0.1335% (0.27 0.02 1.23) = 0.005% HB2 LYS+ 60 - QG GLU- 59 5.60 +/- 1.10 2.699% * 0.0343% (0.07 0.02 44.69) = 0.001% HB3 TYR 31 - HB VAL 40 9.99 +/- 1.35 0.036% * 0.2688% (0.54 0.02 0.02) = 0.000% QG PRO 37 - HB VAL 40 9.54 +/- 0.39 0.033% * 0.2531% (0.51 0.02 0.02) = 0.000% HB VAL 71 - QG GLU- 16 11.39 +/- 0.57 0.012% * 0.4422% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 60 - QG GLU- 16 14.15 +/- 1.72 0.004% * 0.4422% (0.89 0.02 0.02) = 0.000% QB GLU- 6 - HB VAL 40 14.76 +/- 1.05 0.003% * 0.3509% (0.71 0.02 0.02) = 0.000% HB VAL 71 - HB VAL 40 14.91 +/- 0.52 0.002% * 0.3612% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 60 - HB VAL 40 16.92 +/- 0.52 0.001% * 0.3612% (0.73 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG GLU- 16 18.66 +/- 1.14 0.001% * 0.1634% (0.33 0.02 0.02) = 0.000% T HB3 GLU- 16 - HB VAL 40 21.46 +/- 0.93 0.000% * 0.3612% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 17 - HB VAL 40 17.41 +/- 0.85 0.001% * 0.0976% (0.20 0.02 0.02) = 0.000% QG PRO 37 - QG GLU- 59 14.11 +/- 0.86 0.003% * 0.0240% (0.05 0.02 0.02) = 0.000% QB GLU- 6 - QG GLU- 16 24.26 +/- 0.82 0.000% * 0.4296% (0.87 0.02 0.02) = 0.000% HB3 TYR 31 - QG GLU- 16 23.76 +/- 1.49 0.000% * 0.3291% (0.66 0.02 0.02) = 0.000% HB3 TYR 31 - QG GLU- 59 15.80 +/- 0.93 0.002% * 0.0255% (0.05 0.02 0.02) = 0.000% QG PRO 37 - QG GLU- 16 23.81 +/- 1.02 0.000% * 0.3099% (0.62 0.02 0.02) = 0.000% HB3 GLU- 16 - QG GLU- 59 17.83 +/- 1.69 0.001% * 0.0343% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 17 - QG GLU- 59 15.72 +/- 1.40 0.002% * 0.0093% (0.02 0.02 0.02) = 0.000% QB GLU- 6 - QG GLU- 59 20.12 +/- 0.60 0.000% * 0.0333% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG GLU- 59 17.23 +/- 0.64 0.001% * 0.0127% (0.03 0.02 0.02) = 0.000% HB VAL 71 - QG GLU- 59 22.15 +/- 0.85 0.000% * 0.0343% (0.07 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 203 (2.27, 2.28, 36.04 ppm): 2 diagonal assignments: * QG GLU- 16 - QG GLU- 16 (0.91) kept HB VAL 40 - HB VAL 40 (0.79) Peak 204 (4.55, 4.56, 56.61 ppm): 1 diagonal assignment: * HA LYS+ 17 - HA LYS+ 17 (0.91) kept Peak 205 (1.88, 4.56, 56.61 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HB2 LYS+ 17 - HA LYS+ 17 2.66 +/- 0.22 99.892% * 98.7335% (0.91 7.00 297.17) = 100.000% kept HB VAL 71 - HA LYS+ 17 9.28 +/- 0.67 0.069% * 0.0829% (0.27 0.02 0.02) = 0.000% QB PHE 70 - HA LYS+ 17 11.67 +/- 0.71 0.016% * 0.2587% (0.84 0.02 0.02) = 0.000% QB LYS+ 80 - HA LYS+ 17 13.39 +/- 0.50 0.007% * 0.2956% (0.96 0.02 0.02) = 0.000% QB LYS+ 72 - HA LYS+ 17 11.95 +/- 0.55 0.014% * 0.0460% (0.15 0.02 0.02) = 0.000% HB3 GLU- 59 - HA LYS+ 17 17.18 +/- 0.82 0.002% * 0.2956% (0.96 0.02 0.02) = 0.000% HB VAL 7 - HA LYS+ 17 21.09 +/- 1.14 0.000% * 0.2878% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 206 (1.78, 4.56, 56.61 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HB3 LYS+ 17 - HA LYS+ 17 2.41 +/- 0.28 99.448% * 98.7128% (0.91 7.00 297.17) = 99.999% kept T HB3 LYS+ 20 - HA LYS+ 17 6.92 +/- 0.88 0.528% * 0.1929% (0.62 0.02 3.08) = 0.001% HG LEU 82 - HA LYS+ 17 11.02 +/- 0.77 0.015% * 0.2586% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 55 - HA LYS+ 17 14.43 +/- 0.92 0.003% * 0.2388% (0.77 0.02 0.02) = 0.000% HG LEU 42 - HA LYS+ 17 14.48 +/- 1.23 0.003% * 0.1688% (0.55 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA LYS+ 17 16.30 +/- 0.73 0.001% * 0.2048% (0.66 0.02 0.02) = 0.000% HG2 ARG+ 53 - HA LYS+ 17 15.95 +/- 1.10 0.002% * 0.1569% (0.51 0.02 0.02) = 0.000% HB ILE 95 - HA LYS+ 17 18.51 +/- 0.94 0.001% * 0.0664% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (1.35, 4.56, 56.61 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG2 LYS+ 17 - HA LYS+ 17 3.76 +/- 0.30 99.389% * 99.1841% (0.91 7.00 297.17) = 99.999% kept HG LEU 63 - HA LYS+ 17 10.08 +/- 0.86 0.323% * 0.0667% (0.21 0.02 0.02) = 0.000% T QG LYS+ 55 - HA LYS+ 17 12.76 +/- 0.67 0.071% * 0.2834% (0.91 0.02 0.02) = 0.000% QG LYS+ 60 - HA LYS+ 17 10.74 +/- 0.56 0.200% * 0.0925% (0.30 0.02 0.02) = 0.000% QB ALA 34 - HA LYS+ 17 16.30 +/- 0.53 0.016% * 0.1232% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 88 - HA LYS+ 17 27.90 +/- 2.10 0.001% * 0.2502% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 208 (1.48, 4.56, 56.61 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG3 LYS+ 17 - HA LYS+ 17 3.19 +/- 0.33 98.938% * 98.9565% (0.91 7.00 297.17) = 99.999% kept HB3 GLU- 23 - HA LYS+ 17 7.22 +/- 0.64 0.961% * 0.1122% (0.36 0.02 0.02) = 0.001% HG3 LYS+ 72 - HA LYS+ 17 10.77 +/- 0.61 0.079% * 0.0591% (0.19 0.02 0.02) = 0.000% HB3 PHE 84 - HA LYS+ 17 16.09 +/- 1.38 0.008% * 0.1934% (0.62 0.02 0.02) = 0.000% HG3 PRO 25 - HA LYS+ 17 14.80 +/- 0.68 0.012% * 0.1020% (0.33 0.02 0.02) = 0.000% HG12 ILE 95 - HA LYS+ 17 20.65 +/- 0.91 0.002% * 0.2884% (0.93 0.02 0.02) = 0.000% HG2 ARG+ 48 - HA LYS+ 17 23.05 +/- 0.93 0.001% * 0.2884% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 209 (1.66, 4.56, 56.61 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.57, residual support = 297.2: * QD LYS+ 17 - HA LYS+ 17 4.02 +/- 0.23 98.762% * 98.2413% (0.97 5.57 297.17) = 99.996% kept QD LYS+ 11 - HA LYS+ 17 10.01 +/- 1.10 0.540% * 0.3255% (0.89 0.02 0.02) = 0.002% QB PRO 12 - HA LYS+ 17 10.04 +/- 0.39 0.438% * 0.2824% (0.77 0.02 0.02) = 0.001% HB3 LYS+ 55 - HA LYS+ 17 12.64 +/- 0.73 0.116% * 0.3255% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA LYS+ 17 13.58 +/- 0.91 0.078% * 0.0879% (0.24 0.02 0.02) = 0.000% HG2 PRO 25 - HA LYS+ 17 15.77 +/- 0.69 0.030% * 0.2139% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 56 - HA LYS+ 17 15.92 +/- 0.81 0.029% * 0.1716% (0.47 0.02 0.02) = 0.000% HB2 LEU 43 - HA LYS+ 17 20.20 +/- 0.90 0.007% * 0.3518% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 210 (2.94, 4.56, 56.61 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.98, residual support = 297.2: * QE LYS+ 17 - HA LYS+ 17 5.01 +/- 0.41 99.186% * 98.4967% (0.97 6.98 297.17) = 99.998% kept HE3 LYS+ 60 - HA LYS+ 17 13.53 +/- 1.15 0.339% * 0.2606% (0.89 0.02 0.02) = 0.001% QE LYS+ 55 - HA LYS+ 17 13.76 +/- 0.87 0.286% * 0.2606% (0.89 0.02 0.02) = 0.001% HB3 PHE 9 - HA LYS+ 17 17.28 +/- 1.17 0.073% * 0.2725% (0.93 0.02 0.02) = 0.000% HD3 ARG+ 48 - HA LYS+ 17 20.68 +/- 0.78 0.023% * 0.2050% (0.70 0.02 0.02) = 0.000% QB ASN 29 - HA LYS+ 17 16.76 +/- 0.68 0.081% * 0.0382% (0.13 0.02 0.02) = 0.000% HB2 ASP- 89 - HA LYS+ 17 25.36 +/- 1.13 0.007% * 0.2725% (0.93 0.02 0.02) = 0.000% HD3 ARG+ 88 - HA LYS+ 17 26.92 +/- 1.44 0.005% * 0.1939% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 211 (4.55, 1.89, 34.94 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 7.0, residual support = 297.2: * O T HA LYS+ 17 - HB2 LYS+ 17 2.66 +/- 0.22 100.000% *100.0000% (0.91 7.00 297.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.88, 1.89, 34.94 ppm): 1 diagonal assignment: * HB2 LYS+ 17 - HB2 LYS+ 17 (0.91) kept Peak 213 (1.78, 1.89, 34.94 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HB3 LYS+ 17 - HB2 LYS+ 17 1.75 +/- 0.00 99.989% * 98.7129% (0.91 7.00 297.17) = 100.000% kept T HB3 LYS+ 20 - HB2 LYS+ 17 9.30 +/- 0.82 0.006% * 0.1929% (0.62 0.02 3.08) = 0.000% HG LEU 82 - HB2 LYS+ 17 9.69 +/- 0.98 0.004% * 0.2586% (0.84 0.02 0.02) = 0.000% HG LEU 42 - HB2 LYS+ 17 14.59 +/- 1.26 0.000% * 0.1688% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB2 LYS+ 17 15.67 +/- 0.96 0.000% * 0.2387% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 LYS+ 17 17.52 +/- 0.75 0.000% * 0.2048% (0.66 0.02 0.02) = 0.000% HG2 ARG+ 53 - HB2 LYS+ 17 17.04 +/- 0.99 0.000% * 0.1569% (0.51 0.02 0.02) = 0.000% HB ILE 95 - HB2 LYS+ 17 17.41 +/- 1.07 0.000% * 0.0664% (0.21 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 214 (1.35, 1.89, 34.94 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG2 LYS+ 17 - HB2 LYS+ 17 2.44 +/- 0.14 99.947% * 99.1841% (0.91 7.00 297.17) = 100.000% kept QG LYS+ 60 - HB2 LYS+ 17 9.78 +/- 0.68 0.028% * 0.0925% (0.30 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 17 10.43 +/- 0.85 0.020% * 0.0667% (0.21 0.02 0.02) = 0.000% T QG LYS+ 55 - HB2 LYS+ 17 13.72 +/- 0.74 0.004% * 0.2834% (0.91 0.02 0.02) = 0.000% QB ALA 34 - HB2 LYS+ 17 16.42 +/- 0.65 0.001% * 0.1232% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 88 - HB2 LYS+ 17 27.09 +/- 1.97 0.000% * 0.2502% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 215 (1.48, 1.89, 34.94 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG3 LYS+ 17 - HB2 LYS+ 17 2.97 +/- 0.15 96.851% * 98.9565% (0.91 7.00 297.17) = 99.996% kept HB3 GLU- 23 - HB2 LYS+ 17 5.54 +/- 0.75 3.102% * 0.1122% (0.36 0.02 0.02) = 0.004% HG3 PRO 25 - HB2 LYS+ 17 13.02 +/- 0.77 0.015% * 0.1020% (0.33 0.02 0.02) = 0.000% HB3 PHE 84 - HB2 LYS+ 17 15.03 +/- 1.40 0.007% * 0.1934% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 LYS+ 17 12.13 +/- 0.64 0.023% * 0.0591% (0.19 0.02 0.02) = 0.000% HG12 ILE 95 - HB2 LYS+ 17 19.72 +/- 1.04 0.001% * 0.2884% (0.93 0.02 0.02) = 0.000% HG2 ARG+ 48 - HB2 LYS+ 17 23.93 +/- 1.02 0.000% * 0.2884% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 216 (1.66, 1.89, 34.94 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.82, residual support = 297.2: * O QD LYS+ 17 - HB2 LYS+ 17 2.83 +/- 0.34 99.522% * 98.3139% (0.97 5.82 297.17) = 99.999% kept QB PRO 12 - HB2 LYS+ 17 7.97 +/- 0.66 0.256% * 0.2707% (0.77 0.02 0.02) = 0.001% QD LYS+ 11 - HB2 LYS+ 17 8.62 +/- 1.21 0.189% * 0.3121% (0.89 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB2 LYS+ 17 13.50 +/- 0.86 0.013% * 0.3121% (0.89 0.02 0.02) = 0.000% HG2 PRO 25 - HB2 LYS+ 17 14.17 +/- 0.78 0.008% * 0.2050% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 56 - HB2 LYS+ 17 15.91 +/- 1.11 0.005% * 0.1646% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB2 LYS+ 17 14.61 +/- 0.93 0.007% * 0.0843% (0.24 0.02 0.02) = 0.000% HB2 LEU 43 - HB2 LYS+ 17 20.53 +/- 0.91 0.001% * 0.3373% (0.96 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.94, 1.89, 34.94 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.98, residual support = 297.2: * QE LYS+ 17 - HB2 LYS+ 17 3.10 +/- 0.65 99.871% * 98.4976% (0.97 6.98 297.17) = 100.000% kept HE3 LYS+ 60 - HB2 LYS+ 17 12.24 +/- 1.23 0.077% * 0.2605% (0.89 0.02 0.02) = 0.000% QE LYS+ 55 - HB2 LYS+ 17 14.59 +/- 0.98 0.026% * 0.2605% (0.89 0.02 0.02) = 0.000% HB3 PHE 9 - HB2 LYS+ 17 15.79 +/- 1.20 0.012% * 0.2723% (0.93 0.02 0.02) = 0.000% QB ASN 29 - HB2 LYS+ 17 15.98 +/- 0.73 0.011% * 0.0382% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB2 LYS+ 17 21.59 +/- 0.82 0.002% * 0.2049% (0.70 0.02 0.02) = 0.000% HB2 ASP- 89 - HB2 LYS+ 17 25.10 +/- 1.17 0.001% * 0.2723% (0.93 0.02 0.02) = 0.000% HD3 ARG+ 88 - HB2 LYS+ 17 26.11 +/- 1.34 0.001% * 0.1938% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 218 (4.55, 1.79, 34.94 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HA LYS+ 17 - HB3 LYS+ 17 2.41 +/- 0.28 99.472% * 99.9402% (0.91 7.00 297.17) = 100.000% kept T HA LYS+ 17 - HB3 LYS+ 20 6.92 +/- 0.88 0.528% * 0.0598% (0.19 0.02 3.08) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 219 (1.88, 1.79, 34.94 ppm): 14 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HB2 LYS+ 17 - HB3 LYS+ 17 1.75 +/- 0.00 99.945% * 98.4142% (0.91 7.00 297.17) = 100.000% kept HB VAL 71 - HB3 LYS+ 20 7.37 +/- 1.12 0.027% * 0.0173% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 17 - HB3 LYS+ 20 9.30 +/- 0.82 0.006% * 0.0589% (0.19 0.02 3.08) = 0.000% HB VAL 71 - HB3 LYS+ 17 9.86 +/- 0.91 0.004% * 0.0826% (0.27 0.02 0.02) = 0.000% QB PHE 70 - HB3 LYS+ 17 11.90 +/- 1.03 0.001% * 0.2578% (0.84 0.02 0.02) = 0.000% QB PHE 70 - HB3 LYS+ 20 9.20 +/- 0.74 0.005% * 0.0540% (0.18 0.02 0.02) = 0.000% QB LYS+ 80 - HB3 LYS+ 17 12.67 +/- 0.95 0.001% * 0.2946% (0.96 0.02 0.02) = 0.000% QB LYS+ 72 - HB3 LYS+ 20 8.39 +/- 0.87 0.010% * 0.0096% (0.03 0.02 0.02) = 0.000% HB3 GLU- 59 - HB3 LYS+ 17 15.92 +/- 1.10 0.000% * 0.2946% (0.96 0.02 0.02) = 0.000% QB LYS+ 72 - HB3 LYS+ 17 12.96 +/- 0.71 0.001% * 0.0459% (0.15 0.02 0.02) = 0.000% HB VAL 7 - HB3 LYS+ 17 19.59 +/- 1.43 0.000% * 0.2869% (0.93 0.02 0.02) = 0.000% QB LYS+ 80 - HB3 LYS+ 20 15.55 +/- 0.60 0.000% * 0.0617% (0.20 0.02 0.02) = 0.000% HB3 GLU- 59 - HB3 LYS+ 20 21.73 +/- 1.10 0.000% * 0.0617% (0.20 0.02 0.02) = 0.000% HB VAL 7 - HB3 LYS+ 20 22.81 +/- 0.77 0.000% * 0.0601% (0.20 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 220 (1.78, 1.79, 34.94 ppm): 2 diagonal assignments: * HB3 LYS+ 17 - HB3 LYS+ 17 (0.91) kept HB3 LYS+ 20 - HB3 LYS+ 20 (0.13) Peak 221 (1.35, 1.79, 34.94 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG2 LYS+ 17 - HB3 LYS+ 17 2.95 +/- 0.20 99.496% * 98.9562% (0.91 7.00 297.17) = 100.000% kept QG LYS+ 60 - HB3 LYS+ 17 9.51 +/- 0.63 0.108% * 0.0922% (0.30 0.02 0.02) = 0.000% HG LEU 63 - HB3 LYS+ 17 9.57 +/- 1.22 0.129% * 0.0665% (0.21 0.02 0.02) = 0.000% T HG2 LYS+ 17 - HB3 LYS+ 20 9.14 +/- 0.61 0.134% * 0.0592% (0.19 0.02 3.08) = 0.000% T QG LYS+ 55 - HB3 LYS+ 17 12.87 +/- 1.01 0.018% * 0.2827% (0.91 0.02 0.02) = 0.000% T QG LYS+ 55 - HB3 LYS+ 20 12.26 +/- 0.56 0.022% * 0.0592% (0.19 0.02 0.02) = 0.000% HG LEU 63 - HB3 LYS+ 20 10.29 +/- 1.15 0.078% * 0.0139% (0.05 0.02 0.02) = 0.000% QB ALA 34 - HB3 LYS+ 17 15.69 +/- 0.91 0.005% * 0.1229% (0.40 0.02 0.02) = 0.000% QG LYS+ 60 - HB3 LYS+ 20 15.38 +/- 0.81 0.006% * 0.0193% (0.06 0.02 0.02) = 0.000% QB ALA 34 - HB3 LYS+ 20 17.10 +/- 0.41 0.003% * 0.0257% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 88 - HB3 LYS+ 17 26.53 +/- 2.18 0.000% * 0.2496% (0.81 0.02 0.02) = 0.000% HG2 ARG+ 88 - HB3 LYS+ 20 28.80 +/- 2.42 0.000% * 0.0523% (0.17 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 222 (1.48, 1.79, 34.94 ppm): 14 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG3 LYS+ 17 - HB3 LYS+ 17 2.68 +/- 0.18 97.237% * 98.6823% (0.91 7.00 297.17) = 99.997% kept HB3 GLU- 23 - HB3 LYS+ 17 5.33 +/- 0.76 2.057% * 0.1119% (0.36 0.02 0.02) = 0.002% T HG3 LYS+ 17 - HB3 LYS+ 20 7.93 +/- 0.67 0.259% * 0.0591% (0.19 0.02 3.08) = 0.000% HG3 LYS+ 72 - HB3 LYS+ 20 7.09 +/- 0.91 0.404% * 0.0124% (0.04 0.02 0.02) = 0.000% HG3 PRO 25 - HB3 LYS+ 17 12.79 +/- 0.89 0.009% * 0.1017% (0.33 0.02 0.02) = 0.000% HB3 PHE 84 - HB3 LYS+ 17 14.63 +/- 1.69 0.005% * 0.1928% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB3 LYS+ 17 11.96 +/- 0.77 0.014% * 0.0590% (0.19 0.02 0.02) = 0.000% HB3 GLU- 23 - HB3 LYS+ 20 12.75 +/- 0.62 0.010% * 0.0234% (0.08 0.02 0.02) = 0.000% HG12 ILE 95 - HB3 LYS+ 17 19.57 +/- 1.35 0.001% * 0.2876% (0.93 0.02 0.02) = 0.000% HG2 ARG+ 48 - HB3 LYS+ 17 23.39 +/- 1.20 0.000% * 0.2876% (0.93 0.02 0.02) = 0.000% HG2 ARG+ 48 - HB3 LYS+ 20 18.92 +/- 0.92 0.001% * 0.0603% (0.20 0.02 0.02) = 0.000% HB3 PHE 84 - HB3 LYS+ 20 18.01 +/- 0.92 0.001% * 0.0404% (0.13 0.02 0.02) = 0.000% HG12 ILE 95 - HB3 LYS+ 20 21.43 +/- 0.59 0.000% * 0.0603% (0.20 0.02 0.02) = 0.000% HG3 PRO 25 - HB3 LYS+ 20 19.32 +/- 0.40 0.001% * 0.0213% (0.07 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 223 (1.66, 1.79, 34.94 ppm): 16 chemical-shift based assignments, quality = 0.965, support = 5.57, residual support = 297.2: * O QD LYS+ 17 - HB3 LYS+ 17 2.33 +/- 0.24 99.733% * 97.8087% (0.97 5.57 297.17) = 99.999% kept QD LYS+ 11 - HB3 LYS+ 17 8.37 +/- 1.41 0.089% * 0.3241% (0.89 0.02 0.02) = 0.000% QB PRO 12 - HB3 LYS+ 17 8.54 +/- 0.77 0.088% * 0.2811% (0.77 0.02 0.02) = 0.000% QD LYS+ 17 - HB3 LYS+ 20 8.81 +/- 0.81 0.062% * 0.0735% (0.20 0.02 3.08) = 0.000% HB3 LYS+ 55 - HB3 LYS+ 17 12.58 +/- 1.10 0.005% * 0.3241% (0.89 0.02 0.02) = 0.000% HG2 PRO 25 - HB3 LYS+ 17 13.84 +/- 0.93 0.003% * 0.2129% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 LYS+ 17 13.63 +/- 1.35 0.003% * 0.0875% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 56 - HB3 LYS+ 17 15.11 +/- 1.25 0.002% * 0.1709% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 LYS+ 20 13.10 +/- 0.64 0.004% * 0.0679% (0.19 0.02 0.02) = 0.000% QD LYS+ 11 - HB3 LYS+ 20 13.53 +/- 0.59 0.003% * 0.0679% (0.19 0.02 0.02) = 0.000% HB2 LEU 43 - HB3 LYS+ 17 19.97 +/- 1.27 0.000% * 0.3503% (0.96 0.02 0.02) = 0.000% QB PRO 12 - HB3 LYS+ 20 14.82 +/- 0.44 0.002% * 0.0589% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 LYS+ 20 12.69 +/- 0.83 0.005% * 0.0183% (0.05 0.02 0.02) = 0.000% HB2 LEU 43 - HB3 LYS+ 20 17.81 +/- 1.02 0.001% * 0.0734% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 56 - HB3 LYS+ 20 17.87 +/- 0.71 0.001% * 0.0358% (0.10 0.02 0.02) = 0.000% HG2 PRO 25 - HB3 LYS+ 20 19.87 +/- 0.36 0.000% * 0.0446% (0.12 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 224 (2.94, 1.79, 34.94 ppm): 16 chemical-shift based assignments, quality = 0.965, support = 6.98, residual support = 297.2: * QE LYS+ 17 - HB3 LYS+ 17 3.46 +/- 0.60 99.495% * 98.1295% (0.97 6.98 297.17) = 99.999% kept HE3 LYS+ 60 - HB3 LYS+ 17 11.90 +/- 1.19 0.116% * 0.2597% (0.89 0.02 0.02) = 0.000% QE LYS+ 17 - HB3 LYS+ 20 10.06 +/- 0.71 0.211% * 0.0589% (0.20 0.02 3.08) = 0.000% QE LYS+ 55 - HB3 LYS+ 17 13.72 +/- 1.09 0.044% * 0.2597% (0.89 0.02 0.02) = 0.000% HB3 PHE 9 - HB3 LYS+ 17 15.47 +/- 1.43 0.022% * 0.2715% (0.93 0.02 0.02) = 0.000% QE LYS+ 55 - HB3 LYS+ 20 12.91 +/- 1.03 0.057% * 0.0544% (0.19 0.02 0.02) = 0.000% QB ASN 29 - HB3 LYS+ 17 15.42 +/- 0.88 0.021% * 0.0381% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB3 LYS+ 17 21.06 +/- 1.11 0.003% * 0.2043% (0.70 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB3 LYS+ 20 16.61 +/- 1.05 0.013% * 0.0428% (0.15 0.02 0.02) = 0.000% HB2 ASP- 89 - HB3 LYS+ 17 24.38 +/- 1.54 0.001% * 0.2715% (0.93 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 LYS+ 20 18.57 +/- 1.47 0.006% * 0.0544% (0.19 0.02 0.02) = 0.000% HD3 ARG+ 88 - HB3 LYS+ 17 25.53 +/- 1.61 0.001% * 0.1932% (0.66 0.02 0.02) = 0.000% HB3 PHE 9 - HB3 LYS+ 20 20.51 +/- 0.59 0.003% * 0.0569% (0.20 0.02 0.02) = 0.000% HB2 ASP- 89 - HB3 LYS+ 20 24.91 +/- 0.70 0.001% * 0.0569% (0.20 0.02 0.02) = 0.000% QB ASN 29 - HB3 LYS+ 20 19.43 +/- 0.39 0.004% * 0.0080% (0.03 0.02 0.02) = 0.000% HD3 ARG+ 88 - HB3 LYS+ 20 28.01 +/- 1.64 0.001% * 0.0405% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 225 (4.55, 1.36, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HA LYS+ 17 - HG2 LYS+ 17 3.76 +/- 0.30 99.929% * 99.9485% (0.91 7.00 297.17) = 100.000% kept T HA LYS+ 17 - QG LYS+ 55 12.76 +/- 0.67 0.071% * 0.0515% (0.16 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 226 (1.88, 1.36, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HB2 LYS+ 17 - HG2 LYS+ 17 2.44 +/- 0.14 99.867% * 98.4583% (0.91 7.00 297.17) = 100.000% kept HB VAL 71 - HG2 LYS+ 17 8.62 +/- 0.97 0.074% * 0.0827% (0.27 0.02 0.02) = 0.000% QB LYS+ 80 - HG2 LYS+ 17 10.91 +/- 1.07 0.016% * 0.2947% (0.96 0.02 0.02) = 0.000% QB PHE 70 - HG2 LYS+ 17 10.84 +/- 0.89 0.017% * 0.2580% (0.84 0.02 0.02) = 0.000% QB LYS+ 72 - HG2 LYS+ 17 12.05 +/- 0.84 0.008% * 0.0459% (0.15 0.02 0.02) = 0.000% HB3 GLU- 59 - QG LYS+ 55 12.48 +/- 0.31 0.006% * 0.0532% (0.17 0.02 0.02) = 0.000% HB3 GLU- 59 - HG2 LYS+ 17 17.02 +/- 1.34 0.001% * 0.2947% (0.96 0.02 0.02) = 0.000% T HB2 LYS+ 17 - QG LYS+ 55 13.72 +/- 0.74 0.004% * 0.0508% (0.16 0.02 0.02) = 0.000% HB VAL 7 - HG2 LYS+ 17 18.74 +/- 0.96 0.001% * 0.2870% (0.93 0.02 0.02) = 0.000% QB PHE 70 - QG LYS+ 55 13.68 +/- 0.28 0.003% * 0.0466% (0.15 0.02 0.02) = 0.000% HB VAL 7 - QG LYS+ 55 16.44 +/- 0.49 0.001% * 0.0518% (0.17 0.02 0.02) = 0.000% HB VAL 71 - QG LYS+ 55 15.52 +/- 0.75 0.002% * 0.0149% (0.05 0.02 0.02) = 0.000% QB LYS+ 80 - QG LYS+ 55 20.47 +/- 0.24 0.000% * 0.0532% (0.17 0.02 0.02) = 0.000% QB LYS+ 72 - QG LYS+ 55 16.95 +/- 0.44 0.001% * 0.0083% (0.03 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.78, 1.36, 25.04 ppm): 16 chemical-shift based assignments, quality = 0.549, support = 4.21, residual support = 178.6: * O T HB3 LYS+ 17 - HG2 LYS+ 17 2.95 +/- 0.20 15.334% * 88.0196% (0.91 7.00 297.17) = 60.098% kept O HD2 LYS+ 55 - QG LYS+ 55 2.19 +/- 0.01 84.389% * 10.6187% (0.14 5.53 130.62) = 39.901% HG LEU 82 - HG2 LYS+ 17 7.88 +/- 1.27 0.060% * 0.2306% (0.84 0.02 0.02) = 0.001% T HB3 LYS+ 20 - HG2 LYS+ 17 9.14 +/- 0.61 0.019% * 0.1720% (0.62 0.02 3.08) = 0.000% HG3 ARG+ 53 - QG LYS+ 55 7.53 +/- 0.83 0.093% * 0.0330% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 53 - QG LYS+ 55 7.93 +/- 0.94 0.094% * 0.0252% (0.09 0.02 0.02) = 0.000% HG LEU 42 - HG2 LYS+ 17 12.79 +/- 1.35 0.003% * 0.1505% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 55 - HG2 LYS+ 17 15.49 +/- 0.96 0.001% * 0.2129% (0.77 0.02 0.02) = 0.000% T HB3 LYS+ 17 - QG LYS+ 55 12.87 +/- 1.01 0.002% * 0.0454% (0.16 0.02 0.02) = 0.000% T HB3 LYS+ 20 - QG LYS+ 55 12.26 +/- 0.56 0.003% * 0.0310% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG2 LYS+ 17 16.68 +/- 0.81 0.000% * 0.1826% (0.66 0.02 0.02) = 0.000% HG2 ARG+ 53 - HG2 LYS+ 17 16.09 +/- 0.94 0.001% * 0.1399% (0.51 0.02 0.02) = 0.000% HB ILE 95 - HG2 LYS+ 17 15.51 +/- 1.24 0.001% * 0.0592% (0.21 0.02 0.02) = 0.000% HG LEU 42 - QG LYS+ 55 14.87 +/- 0.80 0.001% * 0.0272% (0.10 0.02 0.02) = 0.000% HG LEU 82 - QG LYS+ 55 17.83 +/- 0.31 0.000% * 0.0416% (0.15 0.02 0.02) = 0.000% HB ILE 95 - QG LYS+ 55 21.23 +/- 0.33 0.000% * 0.0107% (0.04 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 228 (1.35, 1.36, 25.04 ppm): 2 diagonal assignments: * HG2 LYS+ 17 - HG2 LYS+ 17 (0.91) kept QG LYS+ 55 - QG LYS+ 55 (0.16) Peak 229 (1.48, 1.36, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG3 LYS+ 17 - HG2 LYS+ 17 1.75 +/- 0.00 99.765% * 98.7202% (0.91 7.00 297.17) = 100.000% kept HB3 GLU- 23 - HG2 LYS+ 17 5.46 +/- 0.90 0.230% * 0.1119% (0.36 0.02 0.02) = 0.000% HB3 PHE 84 - HG2 LYS+ 17 13.38 +/- 1.30 0.001% * 0.1929% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 72 - HG2 LYS+ 17 11.03 +/- 0.90 0.002% * 0.0590% (0.19 0.02 0.02) = 0.000% HG3 PRO 25 - HG2 LYS+ 17 12.28 +/- 0.68 0.001% * 0.1017% (0.33 0.02 0.02) = 0.000% T HG3 LYS+ 17 - QG LYS+ 55 12.59 +/- 0.71 0.001% * 0.0509% (0.16 0.02 0.02) = 0.000% HG12 ILE 95 - HG2 LYS+ 17 17.79 +/- 1.24 0.000% * 0.2878% (0.93 0.02 0.02) = 0.000% HB3 GLU- 23 - QG LYS+ 55 12.18 +/- 0.23 0.001% * 0.0202% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 48 - HG2 LYS+ 17 22.25 +/- 1.11 0.000% * 0.2878% (0.93 0.02 0.02) = 0.000% HB3 PHE 84 - QG LYS+ 55 15.88 +/- 0.68 0.000% * 0.0348% (0.11 0.02 0.02) = 0.000% HG3 PRO 25 - QG LYS+ 55 14.97 +/- 0.28 0.000% * 0.0184% (0.06 0.02 0.02) = 0.000% HG2 ARG+ 48 - QG LYS+ 55 21.12 +/- 0.38 0.000% * 0.0519% (0.17 0.02 0.02) = 0.000% HG12 ILE 95 - QG LYS+ 55 22.29 +/- 0.33 0.000% * 0.0519% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 72 - QG LYS+ 55 17.16 +/- 0.46 0.000% * 0.0106% (0.03 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 230 (1.66, 1.36, 25.04 ppm): 16 chemical-shift based assignments, quality = 0.663, support = 4.06, residual support = 204.3: * O QD LYS+ 17 - HG2 LYS+ 17 2.51 +/- 0.07 24.328% * 79.8093% (0.97 5.91 297.17) = 68.744% kept O HB3 LYS+ 55 - QG LYS+ 55 2.20 +/- 0.01 52.953% * 15.2472% (0.16 6.78 130.62) = 28.586% O HD3 LYS+ 55 - QG LYS+ 55 2.55 +/- 0.06 22.429% * 3.3613% (0.04 5.53 130.62) = 2.669% QD LYS+ 11 - HG2 LYS+ 17 7.55 +/- 0.89 0.046% * 0.2494% (0.89 0.02 0.02) = 0.000% QB PRO 12 - HG2 LYS+ 17 7.28 +/- 0.74 0.048% * 0.2163% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 56 - QG LYS+ 55 5.76 +/- 0.43 0.186% * 0.0237% (0.08 0.02 52.33) = 0.000% HB3 LYS+ 55 - HG2 LYS+ 17 13.64 +/- 1.13 0.001% * 0.2494% (0.89 0.02 0.02) = 0.000% HG2 PRO 25 - HG2 LYS+ 17 13.38 +/- 0.70 0.001% * 0.1639% (0.59 0.02 0.02) = 0.000% QD LYS+ 17 - QG LYS+ 55 11.39 +/- 0.86 0.003% * 0.0488% (0.17 0.02 0.02) = 0.000% QD LYS+ 11 - QG LYS+ 55 12.35 +/- 0.52 0.002% * 0.0450% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 56 - HG2 LYS+ 17 15.91 +/- 1.31 0.000% * 0.1315% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 LYS+ 17 14.34 +/- 0.93 0.001% * 0.0674% (0.24 0.02 0.02) = 0.000% HB2 LEU 43 - HG2 LYS+ 17 18.69 +/- 1.04 0.000% * 0.2696% (0.96 0.02 0.02) = 0.000% HG2 PRO 25 - QG LYS+ 55 14.50 +/- 0.35 0.001% * 0.0296% (0.11 0.02 0.02) = 0.000% QB PRO 12 - QG LYS+ 55 17.45 +/- 0.46 0.000% * 0.0390% (0.14 0.02 0.02) = 0.000% HB2 LEU 43 - QG LYS+ 55 18.41 +/- 0.45 0.000% * 0.0486% (0.17 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 231 (2.94, 1.36, 25.04 ppm): 16 chemical-shift based assignments, quality = 0.832, support = 6.02, residual support = 256.3: * O QE LYS+ 17 - HG2 LYS+ 17 2.23 +/- 0.25 45.518% * 86.8523% (0.97 6.98 297.17) = 86.240% kept O QE LYS+ 55 - QG LYS+ 55 2.15 +/- 0.14 54.468% * 11.5804% (0.16 5.59 130.62) = 13.760% HE3 LYS+ 60 - HG2 LYS+ 17 12.61 +/- 1.44 0.002% * 0.2297% (0.89 0.02 0.02) = 0.000% QE LYS+ 55 - HG2 LYS+ 17 14.30 +/- 1.10 0.001% * 0.2297% (0.89 0.02 0.02) = 0.000% HB3 PHE 9 - HG2 LYS+ 17 14.52 +/- 1.03 0.001% * 0.2401% (0.93 0.02 0.02) = 0.000% HE3 LYS+ 60 - QG LYS+ 55 12.02 +/- 0.89 0.002% * 0.0414% (0.16 0.02 0.02) = 0.000% QE LYS+ 17 - QG LYS+ 55 12.99 +/- 0.62 0.001% * 0.0449% (0.17 0.02 0.02) = 0.000% QB ASN 29 - QG LYS+ 55 10.15 +/- 0.43 0.005% * 0.0061% (0.02 0.02 0.02) = 0.000% HD3 ARG+ 48 - HG2 LYS+ 17 19.92 +/- 0.99 0.000% * 0.1807% (0.70 0.02 0.02) = 0.000% QB ASN 29 - HG2 LYS+ 17 15.61 +/- 0.86 0.000% * 0.0337% (0.13 0.02 0.02) = 0.000% HB3 PHE 9 - QG LYS+ 55 16.23 +/- 0.33 0.000% * 0.0433% (0.17 0.02 0.02) = 0.000% HB2 ASP- 89 - HG2 LYS+ 17 23.55 +/- 0.98 0.000% * 0.2401% (0.93 0.02 0.02) = 0.000% HB2 ASP- 89 - QG LYS+ 55 18.03 +/- 0.73 0.000% * 0.0433% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG2 LYS+ 17 24.75 +/- 1.44 0.000% * 0.1709% (0.66 0.02 0.02) = 0.000% HD3 ARG+ 48 - QG LYS+ 55 19.63 +/- 0.26 0.000% * 0.0326% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 88 - QG LYS+ 55 19.63 +/- 0.86 0.000% * 0.0308% (0.12 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 232 (4.55, 1.49, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 7.0, residual support = 297.2: * O T HA LYS+ 17 - HG3 LYS+ 17 3.19 +/- 0.33 100.000% *100.0000% (0.91 7.00 297.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.88, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HB2 LYS+ 17 - HG3 LYS+ 17 2.97 +/- 0.15 99.450% * 98.7335% (0.91 7.00 297.17) = 99.999% kept HB VAL 71 - HG3 LYS+ 17 7.95 +/- 0.98 0.395% * 0.0829% (0.27 0.02 0.02) = 0.000% QB PHE 70 - HG3 LYS+ 17 10.04 +/- 0.97 0.083% * 0.2587% (0.84 0.02 0.02) = 0.000% QB LYS+ 80 - HG3 LYS+ 17 11.63 +/- 0.96 0.034% * 0.2956% (0.96 0.02 0.02) = 0.000% QB LYS+ 72 - HG3 LYS+ 17 11.54 +/- 0.79 0.033% * 0.0460% (0.15 0.02 0.02) = 0.000% HB3 GLU- 59 - HG3 LYS+ 17 16.87 +/- 1.08 0.003% * 0.2956% (0.96 0.02 0.02) = 0.000% HB VAL 7 - HG3 LYS+ 17 18.37 +/- 0.91 0.002% * 0.2878% (0.93 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 234 (1.78, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HB3 LYS+ 17 - HG3 LYS+ 17 2.68 +/- 0.18 99.556% * 98.7129% (0.91 7.00 297.17) = 99.999% kept T HB3 LYS+ 20 - HG3 LYS+ 17 7.93 +/- 0.67 0.263% * 0.1929% (0.62 0.02 3.08) = 0.001% HG LEU 82 - HG3 LYS+ 17 8.40 +/- 1.23 0.147% * 0.2586% (0.84 0.02 0.02) = 0.000% HG LEU 42 - HG3 LYS+ 17 12.01 +/- 1.50 0.017% * 0.1688% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 55 - HG3 LYS+ 17 14.10 +/- 0.82 0.006% * 0.2387% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG3 LYS+ 17 15.23 +/- 0.63 0.003% * 0.2048% (0.66 0.02 0.02) = 0.000% HG2 ARG+ 53 - HG3 LYS+ 17 14.69 +/- 0.83 0.004% * 0.1569% (0.51 0.02 0.02) = 0.000% T HB ILE 95 - HG3 LYS+ 17 15.67 +/- 1.26 0.003% * 0.0664% (0.21 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 235 (1.35, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 7.0, residual support = 297.2: * O T HG2 LYS+ 17 - HG3 LYS+ 17 1.75 +/- 0.00 99.985% * 99.1841% (0.91 7.00 297.17) = 100.000% kept HG LEU 63 - HG3 LYS+ 17 8.13 +/- 0.57 0.011% * 0.0667% (0.21 0.02 0.02) = 0.000% QG LYS+ 60 - HG3 LYS+ 17 10.44 +/- 1.02 0.003% * 0.0925% (0.30 0.02 0.02) = 0.000% T QG LYS+ 55 - HG3 LYS+ 17 12.59 +/- 0.71 0.001% * 0.2834% (0.91 0.02 0.02) = 0.000% QB ALA 34 - HG3 LYS+ 17 15.43 +/- 0.56 0.000% * 0.1232% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 88 - HG3 LYS+ 17 25.20 +/- 2.05 0.000% * 0.2502% (0.81 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 236 (1.48, 1.49, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 17 - HG3 LYS+ 17 (0.91) kept Peak 237 (1.66, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.82, residual support = 297.2: * O QD LYS+ 17 - HG3 LYS+ 17 2.19 +/- 0.01 99.886% * 98.3139% (0.97 5.82 297.17) = 100.000% kept QD LYS+ 11 - HG3 LYS+ 17 7.63 +/- 0.84 0.071% * 0.3121% (0.89 0.02 0.02) = 0.000% QB PRO 12 - HG3 LYS+ 17 8.45 +/- 0.60 0.034% * 0.2707% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG3 LYS+ 17 12.44 +/- 0.90 0.003% * 0.3121% (0.89 0.02 0.02) = 0.000% HG2 PRO 25 - HG3 LYS+ 17 13.44 +/- 0.29 0.002% * 0.2050% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 LYS+ 17 12.99 +/- 0.80 0.003% * 0.0843% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 56 - HG3 LYS+ 17 15.06 +/- 0.93 0.001% * 0.1646% (0.47 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 LYS+ 17 17.91 +/- 1.13 0.000% * 0.3373% (0.96 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 238 (2.94, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.98, residual support = 297.2: * O QE LYS+ 17 - HG3 LYS+ 17 3.20 +/- 0.19 99.912% * 98.4976% (0.97 6.98 297.17) = 100.000% kept HE3 LYS+ 60 - HG3 LYS+ 17 12.60 +/- 1.18 0.036% * 0.2605% (0.89 0.02 0.02) = 0.000% QE LYS+ 55 - HG3 LYS+ 17 13.13 +/- 0.90 0.027% * 0.2605% (0.89 0.02 0.02) = 0.000% HB3 PHE 9 - HG3 LYS+ 17 14.54 +/- 0.94 0.012% * 0.2723% (0.93 0.02 0.02) = 0.000% HD3 ARG+ 48 - HG3 LYS+ 17 19.01 +/- 1.05 0.002% * 0.2049% (0.70 0.02 0.02) = 0.000% QB ASN 29 - HG3 LYS+ 17 15.22 +/- 0.48 0.009% * 0.0382% (0.13 0.02 0.02) = 0.000% HB2 ASP- 89 - HG3 LYS+ 17 22.82 +/- 0.99 0.001% * 0.2723% (0.93 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG3 LYS+ 17 24.29 +/- 1.42 0.001% * 0.1938% (0.66 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 239 (5.97, 5.98, 57.88 ppm): 1 diagonal assignment: * HA SER 18 - HA SER 18 (0.90) kept Peak 240 (4.50, 5.98, 57.88 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 3.69, residual support = 45.7: * O T HB2 SER 18 - HA SER 18 3.01 +/- 0.03 88.873% * 98.4159% (0.93 3.69 45.76) = 99.954% kept HA LEU 22 - HA SER 18 4.62 +/- 0.74 10.991% * 0.3650% (0.63 0.02 0.02) = 0.046% HA ASN 69 - HA SER 18 9.58 +/- 0.46 0.093% * 0.0988% (0.17 0.02 0.02) = 0.000% HA ASN 74 - HA SER 18 12.02 +/- 0.99 0.026% * 0.1117% (0.19 0.02 0.02) = 0.000% HA LYS+ 60 - HA SER 18 15.12 +/- 0.83 0.006% * 0.1925% (0.33 0.02 0.02) = 0.000% HA ASN 100 - HA SER 18 13.88 +/- 0.73 0.010% * 0.0871% (0.15 0.02 0.02) = 0.000% HA VAL 7 - HA SER 18 20.44 +/- 0.58 0.001% * 0.3194% (0.55 0.02 0.02) = 0.000% HA MET 1 - HA SER 18 30.78 +/- 2.59 0.000% * 0.4097% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 241 (3.17, 5.98, 57.88 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 3.41, residual support = 45.8: * O T HB3 SER 18 - HA SER 18 2.61 +/- 0.13 99.973% * 99.0465% (0.90 3.41 45.76) = 100.000% kept HB2 ASN 69 - HA SER 18 10.59 +/- 0.52 0.025% * 0.2148% (0.33 0.02 0.02) = 0.000% HD3 ARG+ 90 - HA SER 18 19.32 +/- 1.04 0.001% * 0.6284% (0.98 0.02 0.02) = 0.000% QB HIS 99 - HA SER 18 16.15 +/- 1.19 0.002% * 0.1103% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 242 (5.97, 4.51, 64.60 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 3.69, residual support = 45.8: * O T HA SER 18 - HB2 SER 18 3.01 +/- 0.03 100.000% *100.0000% (0.89 3.69 45.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 243 (4.50, 4.51, 64.60 ppm): 1 diagonal assignment: * HB2 SER 18 - HB2 SER 18 (0.91) kept Peak 244 (3.17, 4.51, 64.60 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 3.3, residual support = 45.8: * O T HB3 SER 18 - HB2 SER 18 1.75 +/- 0.00 99.998% * 99.0151% (0.89 3.30 45.76) = 100.000% kept HB2 ASN 69 - HB2 SER 18 11.49 +/- 0.54 0.001% * 0.2219% (0.33 0.02 0.02) = 0.000% QB HIS 99 - HB2 SER 18 14.69 +/- 1.05 0.000% * 0.1139% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 90 - HB2 SER 18 21.93 +/- 1.10 0.000% * 0.6491% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 245 (5.97, 3.18, 64.60 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 3.41, residual support = 45.8: * O T HA SER 18 - HB3 SER 18 2.61 +/- 0.13 100.000% *100.0000% (0.90 3.41 45.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.50, 3.18, 64.60 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 3.3, residual support = 45.8: * O T HB2 SER 18 - HB3 SER 18 1.75 +/- 0.00 99.916% * 98.2318% (0.93 3.30 45.76) = 100.000% kept HA LEU 22 - HB3 SER 18 6.24 +/- 0.90 0.079% * 0.4074% (0.63 0.02 0.02) = 0.000% T HA ASN 69 - HB3 SER 18 10.63 +/- 0.85 0.002% * 0.1103% (0.17 0.02 0.02) = 0.000% HA ASN 74 - HB3 SER 18 11.23 +/- 1.07 0.002% * 0.1246% (0.19 0.02 0.02) = 0.000% HA ASN 100 - HB3 SER 18 12.00 +/- 0.66 0.001% * 0.0972% (0.15 0.02 0.02) = 0.000% T HA LYS+ 60 - HB3 SER 18 16.46 +/- 1.01 0.000% * 0.2148% (0.33 0.02 0.02) = 0.000% HA VAL 7 - HB3 SER 18 21.24 +/- 0.67 0.000% * 0.3565% (0.55 0.02 0.02) = 0.000% T HA MET 1 - HB3 SER 18 32.03 +/- 2.67 0.000% * 0.4573% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 247 (3.17, 3.18, 64.60 ppm): 1 diagonal assignment: * HB3 SER 18 - HB3 SER 18 (0.90) kept Peak 248 (4.15, 4.16, 63.23 ppm): 2 diagonal assignments: * HA SER 19 - HA SER 19 (0.91) kept HA PRO 25 - HA PRO 25 (0.13) Peak 249 (4.12, 4.16, 63.23 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 2.23, residual support = 9.12: * O T QB SER 19 - HA SER 19 2.39 +/- 0.12 96.217% * 95.5069% (0.91 2.23 9.12) = 99.991% kept HA GLU- 16 - HA SER 19 5.85 +/- 0.15 0.483% * 0.8786% (0.94 0.02 4.42) = 0.005% HA LEU 26 - HA PRO 25 4.22 +/- 0.00 3.284% * 0.1229% (0.13 0.02 30.28) = 0.004% HA GLU- 30 - HA PRO 25 10.71 +/- 0.25 0.013% * 0.0523% (0.06 0.02 0.02) = 0.000% HA ILE 95 - HA SER 19 17.32 +/- 0.57 0.001% * 0.8844% (0.94 0.02 0.02) = 0.000% HA LEU 26 - HA SER 19 21.55 +/- 0.33 0.000% * 0.8554% (0.91 0.02 0.02) = 0.000% T QB SER 19 - HA PRO 25 16.42 +/- 0.48 0.001% * 0.1229% (0.13 0.02 0.02) = 0.000% HB THR 39 - HA SER 19 23.91 +/- 0.73 0.000% * 0.8385% (0.89 0.02 0.02) = 0.000% HA GLU- 16 - HA PRO 25 17.80 +/- 0.70 0.001% * 0.1262% (0.13 0.02 0.02) = 0.000% HA ILE 95 - HA PRO 25 19.25 +/- 0.42 0.000% * 0.1270% (0.14 0.02 0.02) = 0.000% HB THR 39 - HA PRO 25 19.35 +/- 0.37 0.000% * 0.1204% (0.13 0.02 0.02) = 0.000% HA GLU- 30 - HA SER 19 26.42 +/- 0.41 0.000% * 0.3644% (0.39 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 250 (4.15, 4.13, 61.83 ppm): 1 diagonal assignment: QB SER 19 - QB SER 19 (0.32) kept Reference assignment not found: HA SER 19 - QB SER 19 Peak 251 (4.12, 4.13, 61.83 ppm): 1 diagonal assignment: * QB SER 19 - QB SER 19 (0.91) kept Peak 252 (4.71, 4.72, 56.69 ppm): 2 diagonal assignments: * HA LYS+ 20 - HA LYS+ 20 (0.91) kept HA ARG+ 53 - HA ARG+ 53 (0.52) Peak 253 (1.98, 4.72, 56.69 ppm): 12 chemical-shift based assignments, quality = 0.844, support = 4.0, residual support = 50.2: * O HB2 LYS+ 20 - HA LYS+ 20 2.43 +/- 0.14 69.077% * 87.0828% (0.89 4.23 53.03) = 94.731% kept O HB2 ARG+ 53 - HA ARG+ 53 2.84 +/- 0.21 29.201% * 11.4510% (0.08 5.86 75.93) = 5.266% HG3 MET 54 - HA ARG+ 53 5.72 +/- 1.07 1.410% * 0.0781% (0.17 0.02 23.01) = 0.002% HB VAL 65 - HA LYS+ 20 6.85 +/- 1.03 0.240% * 0.2527% (0.55 0.02 0.02) = 0.001% HB VAL 65 - HA ARG+ 53 8.50 +/- 0.96 0.049% * 0.1433% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ARG+ 53 11.81 +/- 0.80 0.006% * 0.2337% (0.51 0.02 0.02) = 0.000% HG3 MET 54 - HA LYS+ 20 11.17 +/- 0.64 0.007% * 0.1378% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 53 - HA LYS+ 20 11.15 +/- 0.65 0.008% * 0.0689% (0.15 0.02 0.02) = 0.000% HB3 GLN 83 - HA LYS+ 20 17.51 +/- 0.72 0.001% * 0.0994% (0.21 0.02 0.02) = 0.000% HB3 GLN 83 - HA ARG+ 53 17.61 +/- 0.60 0.001% * 0.0564% (0.12 0.02 0.02) = 0.000% HB3 MET 1 - HA ARG+ 53 22.88 +/- 2.64 0.000% * 0.1433% (0.31 0.02 0.02) = 0.000% HB3 MET 1 - HA LYS+ 20 31.66 +/- 2.67 0.000% * 0.2527% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 254 (1.76, 4.72, 56.69 ppm): 18 chemical-shift based assignments, quality = 0.89, support = 5.07, residual support = 53.0: * O T HB3 LYS+ 20 - HA LYS+ 20 2.65 +/- 0.26 80.271% * 96.4406% (0.89 5.08 53.03) = 99.947% kept O T HG3 ARG+ 53 - HA ARG+ 53 3.44 +/- 0.34 18.949% * 0.2093% (0.49 0.02 75.93) = 0.051% T HD2 LYS+ 55 - HA ARG+ 53 6.75 +/- 0.60 0.326% * 0.1869% (0.44 0.02 0.02) = 0.001% T HB2 LYS+ 55 - HA ARG+ 53 7.42 +/- 0.29 0.192% * 0.1603% (0.38 0.02 0.02) = 0.000% T HB3 LYS+ 17 - HA LYS+ 20 7.91 +/- 0.62 0.141% * 0.1026% (0.24 0.02 3.08) = 0.000% T HB2 LYS+ 55 - HA LYS+ 20 11.13 +/- 0.47 0.016% * 0.2827% (0.66 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HA LYS+ 20 12.16 +/- 0.70 0.010% * 0.3691% (0.87 0.02 0.02) = 0.000% HB VAL 61 - HA ARG+ 53 11.01 +/- 0.63 0.021% * 0.1695% (0.40 0.02 0.02) = 0.000% T HG LEU 82 - HA LYS+ 20 11.83 +/- 0.48 0.011% * 0.2989% (0.70 0.02 0.02) = 0.000% T HD2 LYS+ 55 - HA LYS+ 20 12.41 +/- 0.92 0.009% * 0.3296% (0.77 0.02 0.02) = 0.000% HB ILE 14 - HA LYS+ 20 9.89 +/- 0.36 0.034% * 0.0721% (0.17 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ARG+ 53 12.91 +/- 0.54 0.007% * 0.2155% (0.51 0.02 0.02) = 0.000% HB VAL 61 - HA LYS+ 20 14.53 +/- 0.52 0.003% * 0.2989% (0.70 0.02 0.02) = 0.000% HB ILE 95 - HA LYS+ 20 17.56 +/- 0.65 0.001% * 0.3799% (0.89 0.02 0.02) = 0.000% T HG LEU 82 - HA ARG+ 53 15.91 +/- 0.44 0.002% * 0.1695% (0.40 0.02 0.02) = 0.000% HB ILE 95 - HA ARG+ 53 17.57 +/- 0.47 0.001% * 0.2155% (0.51 0.02 0.02) = 0.000% T HB3 LYS+ 17 - HA ARG+ 53 14.57 +/- 1.16 0.004% * 0.0582% (0.14 0.02 0.02) = 0.000% HB ILE 14 - HA ARG+ 53 16.94 +/- 0.76 0.001% * 0.0409% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 255 (3.00, 4.72, 56.69 ppm): 14 chemical-shift based assignments, quality = 0.965, support = 2.31, residual support = 53.0: * QE LYS+ 20 - HA LYS+ 20 4.03 +/- 0.28 90.497% * 94.8956% (0.97 2.31 53.03) = 99.941% kept QE LYS+ 72 - HA LYS+ 20 6.32 +/- 0.43 7.029% * 0.5313% (0.62 0.02 0.02) = 0.043% HB3 ASN 69 - HA LYS+ 20 8.29 +/- 0.57 1.365% * 0.6277% (0.74 0.02 0.02) = 0.010% QE LYS+ 20 - HA ARG+ 53 10.16 +/- 1.27 0.616% * 0.4658% (0.55 0.02 0.02) = 0.003% QE LYS+ 11 - HA LYS+ 20 12.40 +/- 0.54 0.119% * 0.4650% (0.55 0.02 0.02) = 0.001% HB3 ASN 69 - HA ARG+ 53 12.47 +/- 0.65 0.114% * 0.3560% (0.42 0.02 0.02) = 0.000% QE LYS+ 11 - HA ARG+ 53 12.10 +/- 0.72 0.141% * 0.2637% (0.31 0.02 0.02) = 0.000% QE LYS+ 72 - HA ARG+ 53 15.07 +/- 0.44 0.036% * 0.3013% (0.35 0.02 0.02) = 0.000% HB2 TYR 97 - HA LYS+ 20 18.98 +/- 0.66 0.009% * 0.8051% (0.95 0.02 0.02) = 0.000% HA ARG+ 88 - HA ARG+ 53 16.11 +/- 0.47 0.024% * 0.2088% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 60 - HA LYS+ 20 16.93 +/- 1.69 0.019% * 0.1625% (0.19 0.02 0.02) = 0.000% HE2 LYS+ 60 - HA ARG+ 53 16.24 +/- 1.64 0.026% * 0.0922% (0.11 0.02 0.02) = 0.000% HB2 TYR 97 - HA ARG+ 53 21.86 +/- 0.45 0.004% * 0.4566% (0.54 0.02 0.02) = 0.000% HA ARG+ 88 - HA LYS+ 20 24.13 +/- 0.69 0.002% * 0.3682% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 256 (4.71, 1.99, 35.12 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 4.23, residual support = 53.0: * O HA LYS+ 20 - HB2 LYS+ 20 2.43 +/- 0.14 99.987% * 98.4831% (0.93 4.23 53.03) = 100.000% kept HA ARG+ 53 - HB2 LYS+ 20 11.81 +/- 0.80 0.008% * 0.4660% (0.93 0.02 0.02) = 0.000% HA LYS+ 55 - HB2 LYS+ 20 13.45 +/- 0.81 0.004% * 0.0760% (0.15 0.02 0.02) = 0.000% HA ALA 34 - HB2 LYS+ 20 20.65 +/- 0.98 0.000% * 0.4114% (0.82 0.02 0.02) = 0.000% HA HIS 99 - HB2 LYS+ 20 22.56 +/- 0.57 0.000% * 0.4660% (0.93 0.02 0.02) = 0.000% HA ILE 85 - HB2 LYS+ 20 21.85 +/- 0.72 0.000% * 0.0975% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 257 (1.98, 1.99, 35.12 ppm): 1 diagonal assignment: * HB2 LYS+ 20 - HB2 LYS+ 20 (0.90) kept Peak 258 (1.76, 1.99, 35.12 ppm): 9 chemical-shift based assignments, quality = 0.905, support = 4.58, residual support = 53.0: * O T HB3 LYS+ 20 - HB2 LYS+ 20 1.75 +/- 0.00 99.986% * 97.6084% (0.90 4.58 53.03) = 100.000% kept T HB3 LYS+ 17 - HB2 LYS+ 20 9.13 +/- 0.89 0.008% * 0.1150% (0.24 0.02 3.08) = 0.000% HB2 LYS+ 55 - HB2 LYS+ 20 11.04 +/- 0.94 0.002% * 0.3169% (0.67 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB2 LYS+ 20 12.02 +/- 1.40 0.001% * 0.3694% (0.78 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 LYS+ 20 12.15 +/- 1.06 0.001% * 0.4137% (0.88 0.02 0.02) = 0.000% HG LEU 82 - HB2 LYS+ 20 13.99 +/- 0.47 0.000% * 0.3350% (0.71 0.02 0.02) = 0.000% HB ILE 14 - HB2 LYS+ 20 11.47 +/- 0.65 0.001% * 0.0808% (0.17 0.02 0.02) = 0.000% HB VAL 61 - HB2 LYS+ 20 15.44 +/- 0.76 0.000% * 0.3350% (0.71 0.02 0.02) = 0.000% HB ILE 95 - HB2 LYS+ 20 19.65 +/- 0.50 0.000% * 0.4258% (0.90 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 259 (3.00, 1.99, 35.12 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 2.61, residual support = 53.0: * QE LYS+ 20 - HB2 LYS+ 20 3.74 +/- 0.53 95.648% * 97.3159% (0.98 2.61 53.03) = 99.977% kept QE LYS+ 72 - HB2 LYS+ 20 7.46 +/- 0.82 3.312% * 0.4818% (0.63 0.02 0.02) = 0.017% HB3 ASN 69 - HB2 LYS+ 20 8.69 +/- 1.07 0.985% * 0.5692% (0.75 0.02 0.02) = 0.006% QE LYS+ 11 - HB2 LYS+ 20 14.11 +/- 0.62 0.040% * 0.4217% (0.55 0.02 0.02) = 0.000% HB2 TYR 97 - HB2 LYS+ 20 21.12 +/- 0.61 0.004% * 0.7301% (0.96 0.02 0.02) = 0.000% HE2 LYS+ 60 - HB2 LYS+ 20 17.90 +/- 1.93 0.010% * 0.1474% (0.19 0.02 0.02) = 0.000% HA ARG+ 88 - HB2 LYS+ 20 25.62 +/- 0.78 0.001% * 0.3339% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 260 (4.71, 1.77, 35.12 ppm): 12 chemical-shift based assignments, quality = 0.927, support = 5.08, residual support = 53.0: * O HA LYS+ 20 - HB3 LYS+ 20 2.65 +/- 0.26 99.793% * 98.1195% (0.93 5.08 53.03) = 100.000% kept HA LYS+ 20 - HB3 LYS+ 17 7.91 +/- 0.62 0.179% * 0.1462% (0.35 0.02 3.08) = 0.000% HA ARG+ 53 - HB3 LYS+ 20 12.91 +/- 0.54 0.009% * 0.3865% (0.93 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 LYS+ 17 14.57 +/- 1.16 0.005% * 0.1462% (0.35 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LYS+ 20 14.29 +/- 0.50 0.005% * 0.0630% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LYS+ 17 13.75 +/- 1.08 0.006% * 0.0239% (0.06 0.02 0.02) = 0.000% HA ALA 34 - HB3 LYS+ 20 21.59 +/- 0.52 0.000% * 0.3413% (0.82 0.02 0.02) = 0.000% HA HIS 99 - HB3 LYS+ 20 22.33 +/- 0.62 0.000% * 0.3865% (0.93 0.02 0.02) = 0.000% HA HIS 99 - HB3 LYS+ 17 20.26 +/- 1.10 0.001% * 0.1462% (0.35 0.02 0.02) = 0.000% HA ALA 34 - HB3 LYS+ 17 20.63 +/- 1.10 0.001% * 0.1291% (0.31 0.02 0.02) = 0.000% HA ILE 85 - HB3 LYS+ 17 19.46 +/- 1.57 0.001% * 0.0306% (0.07 0.02 0.02) = 0.000% HA ILE 85 - HB3 LYS+ 20 22.42 +/- 0.69 0.000% * 0.0809% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 261 (1.98, 1.77, 35.12 ppm): 12 chemical-shift based assignments, quality = 0.905, support = 4.58, residual support = 53.0: * O HB2 LYS+ 20 - HB3 LYS+ 20 1.75 +/- 0.00 99.926% * 98.6688% (0.90 4.58 53.03) = 100.000% kept HB VAL 65 - HB3 LYS+ 20 6.94 +/- 1.38 0.061% * 0.2640% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB3 LYS+ 17 9.13 +/- 0.89 0.008% * 0.1628% (0.34 0.02 3.08) = 0.000% HG3 MET 54 - HB3 LYS+ 17 11.06 +/- 1.49 0.002% * 0.0544% (0.11 0.02 0.02) = 0.000% HG3 MET 54 - HB3 LYS+ 20 12.88 +/- 0.58 0.001% * 0.1439% (0.30 0.02 0.02) = 0.000% HB VAL 65 - HB3 LYS+ 17 13.20 +/- 1.30 0.001% * 0.0999% (0.21 0.02 0.02) = 0.000% HB2 ARG+ 53 - HB3 LYS+ 20 12.31 +/- 0.78 0.001% * 0.0720% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 53 - HB3 LYS+ 17 14.88 +/- 1.07 0.000% * 0.0272% (0.06 0.02 0.02) = 0.000% HB3 GLN 83 - HB3 LYS+ 17 16.20 +/- 1.24 0.000% * 0.0393% (0.08 0.02 0.02) = 0.000% HB3 GLN 83 - HB3 LYS+ 20 19.86 +/- 0.67 0.000% * 0.1038% (0.22 0.02 0.02) = 0.000% HB3 MET 1 - HB3 LYS+ 20 33.51 +/- 2.80 0.000% * 0.2640% (0.55 0.02 0.02) = 0.000% HB3 MET 1 - HB3 LYS+ 17 29.79 +/- 3.47 0.000% * 0.0999% (0.21 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 262 (1.76, 1.77, 35.12 ppm): 2 diagonal assignments: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.90) kept HB3 LYS+ 17 - HB3 LYS+ 17 (0.09) Peak 263 (3.00, 1.77, 35.12 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 3.28, residual support = 53.0: * QE LYS+ 20 - HB3 LYS+ 20 3.78 +/- 0.32 90.150% * 96.8485% (0.98 3.29 53.03) = 99.970% kept QE LYS+ 20 - HB3 LYS+ 17 6.73 +/- 1.33 5.438% * 0.2230% (0.37 0.02 3.08) = 0.014% QE LYS+ 72 - HB3 LYS+ 20 7.00 +/- 0.53 2.650% * 0.3814% (0.63 0.02 0.02) = 0.012% HB3 ASN 69 - HB3 LYS+ 20 9.30 +/- 1.12 0.628% * 0.4506% (0.75 0.02 0.02) = 0.003% QE LYS+ 11 - HB3 LYS+ 17 9.32 +/- 1.08 0.572% * 0.1263% (0.21 0.02 0.02) = 0.001% QE LYS+ 72 - HB3 LYS+ 17 9.97 +/- 0.64 0.300% * 0.1443% (0.24 0.02 0.02) = 0.000% QE LYS+ 11 - HB3 LYS+ 20 14.33 +/- 0.60 0.033% * 0.3338% (0.55 0.02 0.02) = 0.000% HE2 LYS+ 60 - HB3 LYS+ 17 11.18 +/- 1.49 0.178% * 0.0441% (0.07 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 LYS+ 17 15.53 +/- 0.89 0.022% * 0.1704% (0.28 0.02 0.02) = 0.000% HB2 TYR 97 - HB3 LYS+ 17 16.90 +/- 1.29 0.014% * 0.2186% (0.36 0.02 0.02) = 0.000% HB2 TYR 97 - HB3 LYS+ 20 21.04 +/- 0.73 0.003% * 0.5779% (0.96 0.02 0.02) = 0.000% HE2 LYS+ 60 - HB3 LYS+ 20 18.07 +/- 1.88 0.009% * 0.1167% (0.19 0.02 0.02) = 0.000% HA ARG+ 88 - HB3 LYS+ 20 26.43 +/- 0.61 0.001% * 0.2643% (0.44 0.02 0.02) = 0.000% HA ARG+ 88 - HB3 LYS+ 17 24.25 +/- 1.62 0.002% * 0.1000% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 264 (4.95, 4.96, 57.00 ppm): 2 diagonal assignments: * HA SER 21 - HA SER 21 (0.91) kept HA PHE 84 - HA PHE 84 (0.30) Peak 266 (4.95, 3.89, 66.29 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 3.3, residual support = 18.4: * O T HA SER 21 - HB2 SER 21 2.35 +/- 0.06 99.999% * 99.4091% (0.96 3.30 18.44) = 100.000% kept T HA PHE 84 - HB2 SER 21 16.01 +/- 0.59 0.001% * 0.5909% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 268 (4.51, 4.52, 52.45 ppm): 1 diagonal assignment: * HA LEU 22 - HA LEU 22 (0.91) kept Peak 269 (0.62, 4.52, 52.45 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 5.57, residual support = 230.8: * O T HB2 LEU 22 - HA LEU 22 2.45 +/- 0.20 99.612% * 99.1527% (0.89 5.57 230.76) = 99.999% kept QD1 LEU 42 - HA LEU 22 7.77 +/- 0.44 0.119% * 0.2800% (0.70 0.02 0.02) = 0.000% QG2 ILE 24 - HA LEU 22 7.55 +/- 0.13 0.134% * 0.1728% (0.43 0.02 2.86) = 0.000% QD2 LEU 42 - HA LEU 22 8.06 +/- 0.81 0.116% * 0.0858% (0.21 0.02 0.02) = 0.000% QD1 ILE 96 - HA LEU 22 10.37 +/- 0.39 0.020% * 0.3087% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 270 (-0.49, 4.52, 52.45 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 6.26, residual support = 230.8: * O T HB3 LEU 22 - HA LEU 22 2.96 +/- 0.09 100.000% *100.0000% (0.89 6.26 230.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.51, 0.63, 43.84 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 5.57, residual support = 230.8: * O T HA LEU 22 - HB2 LEU 22 2.45 +/- 0.20 99.780% * 99.4004% (0.93 5.57 230.76) = 99.999% kept HB2 SER 18 - HB2 LEU 22 7.21 +/- 1.17 0.218% * 0.3640% (0.95 0.02 0.02) = 0.001% HA VAL 7 - HB2 LEU 22 16.35 +/- 0.81 0.002% * 0.0940% (0.24 0.02 0.02) = 0.000% HA MET 1 - HB2 LEU 22 26.42 +/- 2.59 0.000% * 0.1416% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.62, 0.63, 43.84 ppm): 1 diagonal assignment: * HB2 LEU 22 - HB2 LEU 22 (0.90) kept Peak 273 (-0.49, 0.63, 43.84 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 5.44, residual support = 230.8: * O T HB3 LEU 22 - HB2 LEU 22 1.75 +/- 0.00 100.000% *100.0000% (0.90 5.44 230.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.51, -0.48, 43.84 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 6.26, residual support = 230.8: * O T HA LEU 22 - HB3 LEU 22 2.96 +/- 0.09 99.773% * 99.4661% (0.93 6.26 230.76) = 99.999% kept HB2 SER 18 - HB3 LEU 22 8.50 +/- 0.78 0.222% * 0.3241% (0.95 0.02 0.02) = 0.001% HA VAL 7 - HB3 LEU 22 15.62 +/- 0.76 0.005% * 0.0837% (0.24 0.02 0.02) = 0.000% HA MET 1 - HB3 LEU 22 25.34 +/- 2.57 0.000% * 0.1260% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 275 (0.62, -0.48, 43.84 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 5.44, residual support = 230.8: * O T HB2 LEU 22 - HB3 LEU 22 1.75 +/- 0.00 99.781% * 99.1327% (0.90 5.44 230.76) = 100.000% kept QD1 LEU 42 - HB3 LEU 22 5.75 +/- 0.49 0.100% * 0.2866% (0.71 0.02 0.02) = 0.000% QD2 LEU 42 - HB3 LEU 22 6.06 +/- 0.80 0.078% * 0.0879% (0.22 0.02 0.02) = 0.000% QG2 ILE 24 - HB3 LEU 22 6.62 +/- 0.37 0.037% * 0.1769% (0.44 0.02 2.86) = 0.000% QD1 ILE 96 - HB3 LEU 22 9.73 +/- 0.31 0.003% * 0.3160% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 276 (-0.49, -0.48, 43.84 ppm): 1 diagonal assignment: * HB3 LEU 22 - HB3 LEU 22 (0.90) kept Peak 278 (1.70, 3.51, 55.45 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 5.52, residual support = 75.5: * O HB2 GLU- 23 - HA GLU- 23 2.35 +/- 0.02 97.929% * 98.4030% (0.94 5.52 75.53) = 99.993% kept QD LYS+ 60 - HA GLU- 23 5.48 +/- 1.72 1.987% * 0.3148% (0.83 0.02 0.02) = 0.006% HG LEU 26 - HA GLU- 23 9.39 +/- 0.57 0.026% * 0.3380% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA GLU- 23 9.98 +/- 0.47 0.018% * 0.1983% (0.52 0.02 0.02) = 0.000% HG2 PRO 25 - HA GLU- 23 8.74 +/- 0.02 0.037% * 0.0746% (0.20 0.02 0.02) = 0.000% QB GLU- 30 - HA GLU- 23 13.83 +/- 0.29 0.002% * 0.3736% (0.98 0.02 0.02) = 0.000% HG12 ILE 38 - HA GLU- 23 17.05 +/- 0.58 0.001% * 0.1690% (0.44 0.02 0.02) = 0.000% HB2 ARG+ 48 - HA GLU- 23 24.31 +/- 0.41 0.000% * 0.1286% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.45, 3.51, 55.45 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 4.77, residual support = 75.5: * O T HB3 GLU- 23 - HA GLU- 23 3.02 +/- 0.01 98.757% * 98.6370% (0.94 4.77 75.53) = 99.997% kept HB2 LEU 63 - HA GLU- 23 6.38 +/- 0.42 1.198% * 0.2475% (0.56 0.02 5.87) = 0.003% HB3 PHE 84 - HA GLU- 23 11.45 +/- 0.72 0.036% * 0.3174% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 72 - HA GLU- 23 15.58 +/- 0.29 0.005% * 0.4362% (0.99 0.02 0.02) = 0.000% HB3 ASN 74 - HA GLU- 23 17.34 +/- 0.60 0.003% * 0.2128% (0.48 0.02 0.02) = 0.000% HG2 ARG+ 48 - HA GLU- 23 23.35 +/- 0.39 0.000% * 0.1491% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 281 (1.70, 1.71, 30.87 ppm): 1 diagonal assignment: * HB2 GLU- 23 - HB2 GLU- 23 (0.91) kept Peak 282 (1.45, 1.71, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 3.24, residual support = 75.5: * O T HB3 GLU- 23 - HB2 GLU- 23 1.75 +/- 0.00 99.987% * 98.0038% (0.91 3.24 75.53) = 100.000% kept HB2 LEU 63 - HB2 GLU- 23 8.01 +/- 0.47 0.012% * 0.3625% (0.55 0.02 5.87) = 0.000% HB3 PHE 84 - HB2 GLU- 23 12.96 +/- 0.74 0.001% * 0.4649% (0.70 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 GLU- 23 15.92 +/- 0.37 0.000% * 0.6388% (0.96 0.02 0.02) = 0.000% HB3 ASN 74 - HB2 GLU- 23 17.89 +/- 0.65 0.000% * 0.3116% (0.47 0.02 0.02) = 0.000% T HG2 ARG+ 48 - HB2 GLU- 23 24.97 +/- 0.46 0.000% * 0.2184% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 283 (3.50, 1.46, 30.87 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 4.77, residual support = 75.5: * O T HA GLU- 23 - HB3 GLU- 23 3.02 +/- 0.01 99.943% * 98.8792% (0.87 4.77 75.53) = 100.000% kept QB SER 15 - HB3 GLU- 23 11.20 +/- 0.39 0.039% * 0.3356% (0.70 0.02 0.02) = 0.000% HA LEU 76 - HB3 GLU- 23 13.25 +/- 0.61 0.015% * 0.3701% (0.77 0.02 0.02) = 0.000% QB SER 49 - HB3 GLU- 23 18.86 +/- 0.38 0.002% * 0.2250% (0.47 0.02 0.02) = 0.000% HD3 PRO 37 - HB3 GLU- 23 19.65 +/- 0.23 0.001% * 0.1900% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 284 (1.70, 1.46, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 3.24, residual support = 75.5: * O T HB2 GLU- 23 - HB3 GLU- 23 1.75 +/- 0.00 99.770% * 97.3068% (0.91 3.24 75.53) = 99.999% kept QD LYS+ 60 - HB3 GLU- 23 5.83 +/- 1.75 0.221% * 0.5310% (0.81 0.02 0.02) = 0.001% HG LEU 26 - HB3 GLU- 23 10.45 +/- 0.35 0.002% * 0.5701% (0.87 0.02 0.02) = 0.000% HG2 PRO 25 - HB3 GLU- 23 8.97 +/- 0.09 0.006% * 0.1258% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 GLU- 23 12.90 +/- 0.48 0.001% * 0.3344% (0.51 0.02 0.02) = 0.000% QB GLU- 30 - HB3 GLU- 23 15.17 +/- 0.30 0.000% * 0.6300% (0.96 0.02 0.02) = 0.000% HG12 ILE 38 - HB3 GLU- 23 19.62 +/- 0.53 0.000% * 0.2850% (0.43 0.02 0.02) = 0.000% HB2 ARG+ 48 - HB3 GLU- 23 25.17 +/- 0.40 0.000% * 0.2168% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 285 (1.45, 1.46, 30.87 ppm): 1 diagonal assignment: * HB3 GLU- 23 - HB3 GLU- 23 (0.91) kept Peak 286 (4.15, 4.16, 63.62 ppm): 2 diagonal assignments: * HA PRO 25 - HA PRO 25 (0.90) kept HA SER 19 - HA SER 19 (0.13) Peak 287 (2.23, 4.16, 63.62 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 4.56, residual support = 112.6: * O T HB2 PRO 25 - HA PRO 25 2.30 +/- 0.00 99.733% * 99.4919% (0.93 4.56 112.60) = 100.000% kept QG GLU- 77 - HA SER 19 6.41 +/- 0.54 0.263% * 0.0147% (0.03 0.02 0.02) = 0.000% HB3 GLN 8 - HA PRO 25 13.86 +/- 0.67 0.002% * 0.2245% (0.48 0.02 0.02) = 0.000% QG GLU- 77 - HA PRO 25 18.92 +/- 0.58 0.000% * 0.1027% (0.22 0.02 0.02) = 0.000% T HB2 PRO 25 - HA SER 19 19.70 +/- 0.29 0.000% * 0.0627% (0.13 0.02 0.02) = 0.000% HB2 MET 101 - HA SER 19 16.90 +/- 2.04 0.001% * 0.0090% (0.02 0.02 0.02) = 0.000% HB3 GLN 8 - HA SER 19 22.75 +/- 0.69 0.000% * 0.0322% (0.07 0.02 0.02) = 0.000% HB2 MET 101 - HA PRO 25 26.64 +/- 1.43 0.000% * 0.0624% (0.13 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.73, 4.16, 63.62 ppm): 18 chemical-shift based assignments, quality = 0.927, support = 5.14, residual support = 112.6: * O T HB3 PRO 25 - HA PRO 25 2.73 +/- 0.00 96.997% * 98.0956% (0.93 5.14 112.60) = 99.996% kept HB VAL 61 - HA PRO 25 5.06 +/- 0.28 2.540% * 0.1245% (0.30 0.02 0.02) = 0.003% HB2 GLU- 23 - HA PRO 25 7.36 +/- 0.06 0.255% * 0.1376% (0.33 0.02 0.02) = 0.000% HB ILE 14 - HA SER 19 8.47 +/- 0.40 0.114% * 0.0520% (0.13 0.02 0.02) = 0.000% QB GLU- 30 - HA PRO 25 9.59 +/- 0.27 0.053% * 0.0622% (0.15 0.02 0.02) = 0.000% HB ILE 14 - HA PRO 25 13.09 +/- 0.71 0.008% * 0.3617% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA PRO 25 12.92 +/- 0.25 0.009% * 0.1376% (0.33 0.02 0.02) = 0.000% HG12 ILE 38 - HA PRO 25 16.52 +/- 0.33 0.002% * 0.3499% (0.85 0.02 0.02) = 0.000% HB2 GLU- 23 - HA SER 19 12.33 +/- 0.25 0.012% * 0.0198% (0.05 0.02 0.02) = 0.000% HB ILE 95 - HA PRO 25 17.31 +/- 0.42 0.002% * 0.0622% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA SER 19 14.88 +/- 0.40 0.004% * 0.0198% (0.05 0.02 0.02) = 0.000% T HB2 ARG+ 48 - HA SER 19 20.19 +/- 0.87 0.001% * 0.0548% (0.13 0.02 0.02) = 0.000% T HB2 ARG+ 48 - HA PRO 25 28.05 +/- 0.46 0.000% * 0.3815% (0.93 0.02 0.02) = 0.000% HB VAL 61 - HA SER 19 17.19 +/- 0.43 0.002% * 0.0179% (0.04 0.02 0.02) = 0.000% T HB3 PRO 25 - HA SER 19 20.81 +/- 0.30 0.000% * 0.0548% (0.13 0.02 0.02) = 0.000% HB ILE 95 - HA SER 19 18.44 +/- 0.64 0.001% * 0.0089% (0.02 0.02 0.02) = 0.000% HG12 ILE 38 - HA SER 19 25.24 +/- 0.75 0.000% * 0.0503% (0.12 0.02 0.02) = 0.000% QB GLU- 30 - HA SER 19 24.03 +/- 0.37 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.15, 2.23, 32.25 ppm): 7 chemical-shift based assignments, quality = 0.891, support = 4.56, residual support = 112.6: * O T HA PRO 25 - HB2 PRO 25 2.30 +/- 0.00 99.591% * 98.8586% (0.89 4.56 112.60) = 99.999% kept HA LEU 26 - HB2 PRO 25 5.76 +/- 0.02 0.407% * 0.1930% (0.40 0.02 30.28) = 0.001% QB SER 19 - HB2 PRO 25 17.20 +/- 0.47 0.001% * 0.1930% (0.40 0.02 0.02) = 0.000% T HA SER 19 - HB2 PRO 25 19.70 +/- 0.29 0.000% * 0.4334% (0.89 0.02 0.02) = 0.000% HA ILE 95 - HB2 PRO 25 18.39 +/- 0.55 0.000% * 0.1449% (0.30 0.02 0.02) = 0.000% HA GLU- 16 - HB2 PRO 25 18.43 +/- 0.68 0.000% * 0.1045% (0.21 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 25 20.27 +/- 0.45 0.000% * 0.0724% (0.15 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 290 (2.23, 2.23, 32.25 ppm): 1 diagonal assignment: * HB2 PRO 25 - HB2 PRO 25 (0.91) kept Peak 291 (1.73, 2.23, 32.25 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 4.26, residual support = 112.6: * O T HB3 PRO 25 - HB2 PRO 25 1.75 +/- 0.00 99.967% * 98.0510% (0.91 4.26 112.60) = 100.000% kept HB VAL 61 - HB2 PRO 25 7.23 +/- 0.26 0.021% * 0.1500% (0.30 0.02 0.02) = 0.000% HB2 GLU- 23 - HB2 PRO 25 8.52 +/- 0.06 0.008% * 0.1658% (0.33 0.02 0.02) = 0.000% QB GLU- 30 - HB2 PRO 25 9.78 +/- 0.29 0.003% * 0.0750% (0.15 0.02 0.02) = 0.000% HB ILE 14 - HB2 PRO 25 13.22 +/- 0.71 0.001% * 0.4359% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB2 PRO 25 14.94 +/- 0.25 0.000% * 0.1658% (0.33 0.02 0.02) = 0.000% HG12 ILE 38 - HB2 PRO 25 17.60 +/- 0.34 0.000% * 0.4216% (0.84 0.02 0.02) = 0.000% T HB ILE 95 - HB2 PRO 25 16.24 +/- 0.53 0.000% * 0.0750% (0.15 0.02 0.02) = 0.000% T HB2 ARG+ 48 - HB2 PRO 25 28.18 +/- 0.60 0.000% * 0.4598% (0.91 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.15, 1.74, 32.25 ppm): 14 chemical-shift based assignments, quality = 0.891, support = 5.14, residual support = 112.6: * O T HA PRO 25 - HB3 PRO 25 2.73 +/- 0.00 96.223% * 98.0796% (0.89 5.14 112.60) = 99.993% kept HA LEU 26 - HB3 PRO 25 4.69 +/- 0.02 3.765% * 0.1699% (0.40 0.02 30.28) = 0.007% T HA ILE 95 - HB2 ARG+ 48 14.00 +/- 0.42 0.005% * 0.0843% (0.20 0.02 0.02) = 0.000% T HA SER 19 - HB3 PRO 25 20.81 +/- 0.30 0.000% * 0.3815% (0.89 0.02 0.02) = 0.000% QB SER 19 - HB3 PRO 25 18.24 +/- 0.45 0.001% * 0.1699% (0.40 0.02 0.02) = 0.000% T HA SER 19 - HB2 ARG+ 48 20.19 +/- 0.87 0.001% * 0.2520% (0.59 0.02 0.02) = 0.000% T HA ILE 95 - HB3 PRO 25 18.73 +/- 0.50 0.001% * 0.1276% (0.30 0.02 0.02) = 0.000% QB SER 19 - HB2 ARG+ 48 19.88 +/- 0.78 0.001% * 0.1122% (0.26 0.02 0.02) = 0.000% HA GLU- 16 - HB3 PRO 25 19.85 +/- 0.66 0.001% * 0.0920% (0.21 0.02 0.02) = 0.000% HB THR 39 - HB3 PRO 25 19.30 +/- 0.47 0.001% * 0.0638% (0.15 0.02 0.02) = 0.000% HB THR 39 - HB2 ARG+ 48 18.56 +/- 0.72 0.001% * 0.0421% (0.10 0.02 0.02) = 0.000% T HA PRO 25 - HB2 ARG+ 48 28.05 +/- 0.46 0.000% * 0.2520% (0.59 0.02 0.02) = 0.000% HA GLU- 16 - HB2 ARG+ 48 25.51 +/- 0.77 0.000% * 0.0608% (0.14 0.02 0.02) = 0.000% HA LEU 26 - HB2 ARG+ 48 28.83 +/- 0.40 0.000% * 0.1122% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 293 (2.23, 1.74, 32.25 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 4.26, residual support = 112.6: * O T HB2 PRO 25 - HB3 PRO 25 1.75 +/- 0.00 99.999% * 99.0047% (0.91 4.26 112.60) = 100.000% kept HB3 GLN 8 - HB3 PRO 25 12.09 +/- 0.76 0.001% * 0.2389% (0.47 0.02 0.02) = 0.000% QG GLU- 77 - HB2 ARG+ 48 18.08 +/- 1.14 0.000% * 0.0722% (0.14 0.02 0.02) = 0.000% HB3 GLN 8 - HB2 ARG+ 48 21.01 +/- 0.72 0.000% * 0.1578% (0.31 0.02 0.02) = 0.000% QG GLU- 77 - HB3 PRO 25 19.98 +/- 0.54 0.000% * 0.1093% (0.21 0.02 0.02) = 0.000% HB2 MET 101 - HB2 ARG+ 48 19.74 +/- 1.85 0.000% * 0.0439% (0.09 0.02 0.02) = 0.000% T HB2 PRO 25 - HB2 ARG+ 48 28.18 +/- 0.60 0.000% * 0.3068% (0.60 0.02 0.02) = 0.000% HB2 MET 101 - HB3 PRO 25 26.86 +/- 1.42 0.000% * 0.0664% (0.13 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.73, 1.74, 32.25 ppm): 2 diagonal assignments: * HB3 PRO 25 - HB3 PRO 25 (0.91) kept HB2 ARG+ 48 - HB2 ARG+ 48 (0.60) Peak 295 (4.12, 4.13, 57.85 ppm): 2 diagonal assignments: * HA LEU 26 - HA LEU 26 (0.91) kept HA GLU- 30 - HA GLU- 30 (0.10) Peak 297 (4.12, 1.59, 42.76 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.3, residual support = 67.8: * O T HA LEU 26 - QB LEU 26 2.27 +/- 0.10 99.860% * 97.8467% (0.91 4.30 67.84) = 100.000% kept T HA GLU- 30 - QB LEU 26 6.87 +/- 0.17 0.139% * 0.2398% (0.48 0.02 0.02) = 0.000% HB THR 39 - QB LEU 26 17.36 +/- 0.43 0.001% * 0.4830% (0.97 0.02 0.02) = 0.000% QB SER 19 - QB LEU 26 17.81 +/- 0.44 0.000% * 0.4548% (0.91 0.02 0.02) = 0.000% HA GLU- 16 - QB LEU 26 19.65 +/- 0.62 0.000% * 0.4927% (0.99 0.02 0.02) = 0.000% HA ILE 95 - QB LEU 26 20.94 +/- 0.32 0.000% * 0.4830% (0.97 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 298 (1.58, 1.59, 42.76 ppm): 1 diagonal assignment: * QB LEU 26 - QB LEU 26 (0.89) kept Peak 299 (3.91, 3.92, 46.35 ppm): 1 diagonal assignment: * HA1 GLY 27 - HA1 GLY 27 (0.90) kept Peak 300 (4.29, 4.30, 58.62 ppm): 1 diagonal assignment: * HA PHE 28 - HA PHE 28 (0.90) kept Peak 301 (2.81, 4.30, 58.62 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 2.96, residual support = 55.8: * O T HB2 PHE 28 - HA PHE 28 3.04 +/- 0.06 94.837% * 98.3470% (0.90 2.96 55.86) = 99.974% kept HB2 TYR 31 - HA PHE 28 5.19 +/- 0.67 5.143% * 0.4661% (0.63 0.02 11.06) = 0.026% HB3 PHE 92 - HA PHE 28 13.01 +/- 0.49 0.016% * 0.6652% (0.90 0.02 0.02) = 0.000% T HB2 TYR 81 - HA PHE 28 16.65 +/- 0.74 0.004% * 0.3791% (0.52 0.02 0.02) = 0.000% T HB2 ASP- 73 - HA PHE 28 24.33 +/- 0.54 0.000% * 0.1426% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (4.29, 2.81, 41.29 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 2.96, residual support = 55.8: * O T HA PHE 28 - HB2 PHE 28 3.04 +/- 0.06 74.347% * 98.8893% (0.91 2.96 55.86) = 99.984% kept HA PRO 12 - HB2 TYR 81 3.74 +/- 0.51 25.628% * 0.0454% (0.06 0.02 0.02) = 0.016% HA ALA 2 - HB2 PHE 28 13.88 +/- 2.27 0.015% * 0.3812% (0.52 0.02 0.02) = 0.000% HA PRO 12 - HB2 PHE 28 14.31 +/- 0.73 0.007% * 0.6052% (0.83 0.02 0.02) = 0.000% T HA PHE 28 - HB2 TYR 81 16.65 +/- 0.74 0.003% * 0.0502% (0.07 0.02 0.02) = 0.000% HA ALA 2 - HB2 TYR 81 25.59 +/- 2.34 0.000% * 0.0286% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 304 (4.38, 4.39, 55.84 ppm): 1 diagonal assignment: * HA ASN 29 - HA ASN 29 (0.91) kept Peak 305 (2.91, 4.39, 55.84 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 1.32, residual support = 12.3: * O T QB ASN 29 - HA ASN 29 2.54 +/- 0.02 99.998% * 99.0162% (0.89 1.32 12.28) = 100.000% kept HB2 TYR 93 - HA ASN 29 15.21 +/- 0.90 0.002% * 0.9838% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 306 (4.38, 2.92, 37.48 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 1.32, residual support = 12.3: * O T HA ASN 29 - QB ASN 29 2.54 +/- 0.02 99.868% * 98.5581% (0.93 1.32 12.28) = 99.999% kept HA PRO 33 - QB ASN 29 7.72 +/- 0.31 0.132% * 0.4863% (0.30 0.02 0.02) = 0.001% HA1 GLY 47 - QB ASN 29 25.57 +/- 0.70 0.000% * 0.9556% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 307 (2.91, 2.92, 37.48 ppm): 1 diagonal assignment: * QB ASN 29 - QB ASN 29 (0.90) kept Peak 308 (4.10, 4.11, 57.92 ppm): 2 diagonal assignments: * HA GLU- 30 - HA GLU- 30 (0.93) kept HA LEU 26 - HA LEU 26 (0.05) Peak 309 (1.69, 4.11, 57.92 ppm): 16 chemical-shift based assignments, quality = 0.74, support = 1.78, residual support = 11.7: * O T QB GLU- 30 - HA GLU- 30 2.50 +/- 0.05 75.312% * 56.7240% (0.90 2.18 14.35) = 81.808% kept O T HG LEU 26 - HA LEU 26 3.24 +/- 0.58 23.765% * 39.9677% (0.35 3.96 67.84) = 18.189% T HG2 PRO 25 - HA LEU 26 5.82 +/- 0.02 0.475% * 0.0908% (0.16 0.02 30.28) = 0.001% T QB GLU- 30 - HA LEU 26 6.81 +/- 0.27 0.198% * 0.1870% (0.33 0.02 0.02) = 0.001% T QD LYS+ 60 - HA LEU 26 7.24 +/- 0.60 0.140% * 0.2021% (0.35 0.02 11.81) = 0.001% T HG LEU 26 - HA GLU- 30 9.31 +/- 0.69 0.029% * 0.5621% (0.98 0.02 0.02) = 0.000% HG2 PRO 25 - HA GLU- 30 10.08 +/- 0.29 0.018% * 0.2526% (0.44 0.02 0.02) = 0.000% HG12 ILE 38 - HA GLU- 30 9.54 +/- 0.41 0.026% * 0.1115% (0.19 0.02 0.02) = 0.000% HB2 GLU- 23 - HA LEU 26 10.28 +/- 0.10 0.016% * 0.1391% (0.24 0.02 0.02) = 0.000% QD LYS+ 60 - HA GLU- 30 13.14 +/- 0.44 0.004% * 0.5621% (0.98 0.02 0.02) = 0.000% T HD3 LYS+ 55 - HA GLU- 30 15.00 +/- 0.57 0.002% * 0.4706% (0.82 0.02 0.02) = 0.000% T HD3 LYS+ 55 - HA LEU 26 12.87 +/- 0.56 0.004% * 0.1692% (0.29 0.02 0.02) = 0.000% HB2 GLU- 23 - HA GLU- 30 16.54 +/- 0.36 0.001% * 0.3870% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LEU 26 11.78 +/- 0.37 0.007% * 0.0355% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 30 15.07 +/- 0.35 0.002% * 0.0987% (0.17 0.02 0.02) = 0.000% HG12 ILE 38 - HA LEU 26 13.60 +/- 0.30 0.003% * 0.0401% (0.07 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 310 (4.10, 1.70, 29.47 ppm): 12 chemical-shift based assignments, quality = 0.938, support = 2.18, residual support = 14.3: * O T HA GLU- 30 - QB GLU- 30 2.50 +/- 0.05 99.718% * 98.2390% (0.94 2.18 14.35) = 100.000% kept T HA LEU 26 - QB GLU- 30 6.81 +/- 0.27 0.259% * 0.1469% (0.15 0.02 0.02) = 0.000% HB THR 39 - QB GLU- 30 13.34 +/- 0.55 0.004% * 0.3914% (0.41 0.02 0.02) = 0.000% T HA GLU- 30 - HD3 LYS+ 55 15.00 +/- 0.57 0.002% * 0.2454% (0.26 0.02 0.02) = 0.000% HB THR 39 - HD3 LYS+ 55 13.17 +/- 0.58 0.005% * 0.1066% (0.11 0.02 0.02) = 0.000% T HA LEU 26 - HD3 LYS+ 55 12.87 +/- 0.56 0.006% * 0.0400% (0.04 0.02 0.02) = 0.000% QB SER 19 - HD3 LYS+ 55 13.59 +/- 0.88 0.004% * 0.0400% (0.04 0.02 0.02) = 0.000% HA ILE 95 - QB GLU- 30 19.77 +/- 0.46 0.000% * 0.2120% (0.22 0.02 0.02) = 0.000% HA GLU- 16 - HD3 LYS+ 55 17.72 +/- 0.93 0.001% * 0.0801% (0.08 0.02 0.02) = 0.000% QB SER 19 - QB GLU- 30 21.32 +/- 0.49 0.000% * 0.1469% (0.15 0.02 0.02) = 0.000% HA GLU- 16 - QB GLU- 30 24.38 +/- 0.66 0.000% * 0.2939% (0.31 0.02 0.02) = 0.000% HA ILE 95 - HD3 LYS+ 55 21.99 +/- 0.55 0.000% * 0.0578% (0.06 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 312 (4.45, 4.46, 57.88 ppm): 1 diagonal assignment: * HA TYR 31 - HA TYR 31 (0.93) kept Peak 313 (2.81, 4.46, 57.88 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 3.89, residual support = 87.0: * O T HB2 TYR 31 - HA TYR 31 2.88 +/- 0.28 99.700% * 98.9600% (0.89 3.89 86.97) = 99.998% kept HB2 PHE 28 - HA TYR 31 7.82 +/- 0.36 0.284% * 0.5461% (0.96 0.02 11.06) = 0.002% HB3 PHE 92 - HA TYR 31 12.77 +/- 0.62 0.015% * 0.3564% (0.62 0.02 0.02) = 0.000% HB2 TYR 81 - HA TYR 31 20.97 +/- 0.71 0.001% * 0.1374% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.92, 4.46, 57.88 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 4.59, residual support = 87.0: * O T HB3 TYR 31 - HA TYR 31 2.67 +/- 0.25 99.873% * 97.5413% (0.91 4.59 86.97) = 99.999% kept QG PRO 37 - HA TYR 31 8.88 +/- 0.15 0.082% * 0.4145% (0.89 0.02 0.02) = 0.000% T QB GLU- 6 - HA TYR 31 10.14 +/- 0.55 0.038% * 0.4481% (0.96 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA TYR 31 14.51 +/- 0.94 0.005% * 0.2905% (0.62 0.02 0.02) = 0.000% T HB2 LYS+ 60 - HA TYR 31 17.46 +/- 0.32 0.002% * 0.4451% (0.96 0.02 0.02) = 0.000% HB VAL 71 - HA TYR 31 22.35 +/- 0.44 0.000% * 0.2905% (0.62 0.02 0.02) = 0.000% HB3 GLU- 16 - HA TYR 31 26.37 +/- 1.15 0.000% * 0.4451% (0.96 0.02 0.02) = 0.000% HB3 GLU- 77 - HA TYR 31 28.46 +/- 0.59 0.000% * 0.1249% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 315 (4.45, 2.82, 38.51 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 3.89, residual support = 87.0: * O T HA TYR 31 - HB2 TYR 31 2.88 +/- 0.28 99.758% * 98.0607% (0.95 3.89 86.97) = 99.999% kept HA GLU- 6 - HB2 TYR 31 8.26 +/- 0.41 0.214% * 0.3587% (0.67 0.02 0.02) = 0.001% HA VAL 61 - HB2 TYR 31 13.34 +/- 0.68 0.013% * 0.3792% (0.71 0.02 0.02) = 0.000% HB THR 64 - HB2 TYR 31 17.58 +/- 0.57 0.002% * 0.3587% (0.67 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 TYR 31 14.44 +/- 0.86 0.008% * 0.0806% (0.15 0.02 0.02) = 0.000% HA TRP 67 - HB2 TYR 31 16.63 +/- 0.81 0.003% * 0.1612% (0.30 0.02 0.02) = 0.000% HA ASN 69 - HB2 TYR 31 23.20 +/- 0.80 0.000% * 0.1612% (0.30 0.02 0.02) = 0.000% HA ASN 74 - HB2 TYR 31 24.10 +/- 0.88 0.000% * 0.1452% (0.27 0.02 0.02) = 0.000% HA ASN 100 - HB2 TYR 31 25.94 +/- 1.18 0.000% * 0.1781% (0.33 0.02 0.02) = 0.000% HA1 GLY 98 - HB2 TYR 31 25.95 +/- 0.99 0.000% * 0.1163% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.81, 2.82, 38.51 ppm): 1 diagonal assignment: * HB2 TYR 31 - HB2 TYR 31 (0.90) kept Peak 317 (1.92, 2.82, 38.51 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 3.31, residual support = 87.0: * O T HB3 TYR 31 - HB2 TYR 31 1.75 +/- 0.00 99.990% * 96.6234% (0.93 3.31 86.97) = 100.000% kept QB GLU- 6 - HB2 TYR 31 8.57 +/- 0.43 0.008% * 0.6154% (0.98 0.02 0.02) = 0.000% QG PRO 37 - HB2 TYR 31 10.78 +/- 0.19 0.002% * 0.5693% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 TYR 31 14.26 +/- 0.82 0.000% * 0.3990% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 60 - HB2 TYR 31 17.09 +/- 0.76 0.000% * 0.6113% (0.97 0.02 0.02) = 0.000% HB VAL 71 - HB2 TYR 31 20.42 +/- 0.84 0.000% * 0.3990% (0.63 0.02 0.02) = 0.000% HB3 GLU- 16 - HB2 TYR 31 24.84 +/- 1.44 0.000% * 0.6113% (0.97 0.02 0.02) = 0.000% HB3 GLU- 77 - HB2 TYR 31 26.21 +/- 0.97 0.000% * 0.1715% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 318 (4.45, 1.93, 38.51 ppm): 10 chemical-shift based assignments, quality = 0.931, support = 4.59, residual support = 87.0: * O T HA TYR 31 - HB3 TYR 31 2.67 +/- 0.25 99.840% * 98.3519% (0.93 4.59 86.97) = 100.000% kept T HA GLU- 6 - HB3 TYR 31 8.02 +/- 0.69 0.143% * 0.3049% (0.66 0.02 0.02) = 0.000% HA VAL 61 - HB3 TYR 31 13.84 +/- 0.75 0.008% * 0.3223% (0.70 0.02 0.02) = 0.000% HB THR 64 - HB3 TYR 31 17.93 +/- 0.61 0.001% * 0.3049% (0.66 0.02 0.02) = 0.000% T HA LYS+ 60 - HB3 TYR 31 14.98 +/- 0.84 0.005% * 0.0685% (0.15 0.02 0.02) = 0.000% HA TRP 67 - HB3 TYR 31 17.00 +/- 0.87 0.002% * 0.1370% (0.30 0.02 0.02) = 0.000% T HA ASN 69 - HB3 TYR 31 23.56 +/- 0.85 0.000% * 0.1370% (0.30 0.02 0.02) = 0.000% HA ASN 74 - HB3 TYR 31 24.46 +/- 0.90 0.000% * 0.1234% (0.27 0.02 0.02) = 0.000% HA ASN 100 - HB3 TYR 31 26.36 +/- 1.12 0.000% * 0.1514% (0.33 0.02 0.02) = 0.000% HA1 GLY 98 - HB3 TYR 31 26.34 +/- 0.78 0.000% * 0.0988% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 319 (2.81, 1.93, 38.51 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 3.31, residual support = 87.0: * O T HB2 TYR 31 - HB3 TYR 31 1.75 +/- 0.00 99.938% * 98.7805% (0.89 3.31 86.97) = 100.000% kept HB2 PHE 28 - HB3 TYR 31 6.67 +/- 0.97 0.060% * 0.6404% (0.96 0.02 11.06) = 0.000% HB3 PHE 92 - HB3 TYR 31 11.00 +/- 0.95 0.002% * 0.4180% (0.62 0.02 0.02) = 0.000% HB2 TYR 81 - HB3 TYR 31 18.87 +/- 1.01 0.000% * 0.1611% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 320 (1.92, 1.93, 38.51 ppm): 1 diagonal assignment: * HB3 TYR 31 - HB3 TYR 31 (0.91) kept Peak 321 (4.35, 4.36, 63.64 ppm): 1 diagonal assignment: * HA PRO 33 - HA PRO 33 (0.91) kept Peak 322 (2.32, 4.36, 63.64 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.14, residual support = 99.4: * O T HB2 PRO 33 - HA PRO 33 2.30 +/- 0.00 99.998% * 99.6692% (0.87 5.14 99.42) = 100.000% kept QG GLU- 59 - HA PRO 33 14.30 +/- 0.70 0.002% * 0.3308% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 323 (1.84, 4.36, 63.64 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.17, residual support = 99.3: * O T HB3 PRO 33 - HA PRO 33 2.73 +/- 0.00 88.426% * 95.8846% (0.87 3.17 99.42) = 99.910% kept O T HG3 PRO 33 - HA PRO 33 3.88 +/- 0.00 10.792% * 0.6683% (0.96 0.02 99.42) = 0.085% QB MET 54 - HA PRO 33 6.75 +/- 0.93 0.514% * 0.4896% (0.70 0.02 35.29) = 0.003% HB3 ARG+ 90 - HA PRO 33 7.49 +/- 0.49 0.225% * 0.6047% (0.87 0.02 0.02) = 0.002% HB ILE 24 - HA PRO 33 10.31 +/- 0.17 0.031% * 0.5153% (0.74 0.02 0.02) = 0.000% HD3 PRO 25 - HA PRO 33 12.53 +/- 0.62 0.010% * 0.3282% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 11 - HA PRO 33 17.14 +/- 0.73 0.002% * 0.5849% (0.84 0.02 0.02) = 0.000% QE MET 10 - HA PRO 33 18.36 +/- 0.57 0.001% * 0.5153% (0.74 0.02 0.02) = 0.000% QB LYS+ 72 - HA PRO 33 22.26 +/- 0.30 0.000% * 0.4090% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.35, 2.33, 32.25 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 5.14, residual support = 99.4: * O T HA PRO 33 - HB2 PRO 33 2.30 +/- 0.00 99.842% * 98.6613% (0.94 5.14 99.42) = 100.000% kept T HA ILE 38 - HB2 PRO 33 6.76 +/- 0.13 0.157% * 0.2790% (0.68 0.02 10.37) = 0.000% HA THR 4 - HB2 PRO 33 20.12 +/- 1.79 0.000% * 0.1977% (0.48 0.02 0.02) = 0.000% HB THR 4 - HB2 PRO 33 19.88 +/- 2.33 0.000% * 0.1254% (0.31 0.02 0.02) = 0.000% HA ILE 14 - HB2 PRO 33 23.05 +/- 0.33 0.000% * 0.4026% (0.98 0.02 0.02) = 0.000% HA1 GLY 47 - HB2 PRO 33 23.91 +/- 0.64 0.000% * 0.2790% (0.68 0.02 0.02) = 0.000% HA ASP- 73 - HB2 PRO 33 23.96 +/- 0.39 0.000% * 0.0550% (0.13 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 325 (2.32, 2.33, 32.25 ppm): 1 diagonal assignment: * HB2 PRO 33 - HB2 PRO 33 (0.89) kept Peak 326 (1.84, 2.33, 32.25 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 5.36, residual support = 99.3: * O T HB3 PRO 33 - HB2 PRO 33 1.75 +/- 0.00 83.740% * 97.5243% (0.89 5.36 99.42) = 99.920% kept O T HG3 PRO 33 - HB2 PRO 33 2.31 +/- 0.00 16.108% * 0.4020% (0.98 0.02 99.42) = 0.079% QB MET 54 - HB2 PRO 33 5.42 +/- 0.89 0.140% * 0.2945% (0.72 0.02 35.29) = 0.001% HB3 ARG+ 90 - HB2 PRO 33 8.18 +/- 0.39 0.008% * 0.3638% (0.89 0.02 0.02) = 0.000% HB ILE 24 - HB2 PRO 33 9.81 +/- 0.20 0.003% * 0.3100% (0.76 0.02 0.02) = 0.000% HD3 PRO 25 - HB2 PRO 33 12.58 +/- 0.62 0.001% * 0.1974% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 11 - HB2 PRO 33 16.60 +/- 0.70 0.000% * 0.3519% (0.86 0.02 0.02) = 0.000% QE MET 10 - HB2 PRO 33 18.46 +/- 0.58 0.000% * 0.3100% (0.76 0.02 0.02) = 0.000% QB LYS+ 72 - HB2 PRO 33 20.63 +/- 0.36 0.000% * 0.2460% (0.60 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.35, 1.85, 32.25 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 3.17, residual support = 99.4: * O T HA PRO 33 - HB3 PRO 33 2.73 +/- 0.00 99.815% * 97.8500% (0.94 3.17 99.42) = 99.999% kept HA ILE 38 - HB3 PRO 33 7.81 +/- 0.09 0.183% * 0.4481% (0.68 0.02 10.37) = 0.001% HA THR 4 - HB3 PRO 33 20.85 +/- 1.75 0.001% * 0.3175% (0.48 0.02 0.02) = 0.000% HA ILE 14 - HB3 PRO 33 23.32 +/- 0.40 0.000% * 0.6466% (0.98 0.02 0.02) = 0.000% HB THR 4 - HB3 PRO 33 20.53 +/- 2.34 0.001% * 0.2014% (0.31 0.02 0.02) = 0.000% HA1 GLY 47 - HB3 PRO 33 25.59 +/- 0.62 0.000% * 0.4481% (0.68 0.02 0.02) = 0.000% HA ASP- 73 - HB3 PRO 33 25.12 +/- 0.42 0.000% * 0.0883% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 328 (2.32, 1.85, 32.25 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.36, residual support = 99.4: * O T HB2 PRO 33 - HB3 PRO 33 1.75 +/- 0.00 99.999% * 99.6831% (0.89 5.36 99.42) = 100.000% kept QG GLU- 59 - HB3 PRO 33 13.38 +/- 0.64 0.001% * 0.3169% (0.76 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 329 (1.84, 1.85, 32.25 ppm): 1 diagonal assignment: * HB3 PRO 33 - HB3 PRO 33 (0.89) kept Peak 330 (2.02, 2.03, 38.55 ppm): 1 diagonal assignment: * HB ILE 38 - HB ILE 38 (0.87) kept Peak 331 (5.24, 5.25, 59.14 ppm): 1 diagonal assignment: * HA THR 39 - HA THR 39 (0.91) kept Peak 332 (4.11, 5.25, 59.14 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.94, residual support = 49.3: * O T HB THR 39 - HA THR 39 2.86 +/- 0.21 99.987% * 98.0543% (0.91 3.94 49.32) = 100.000% kept HA GLU- 30 - HA THR 39 14.00 +/- 0.36 0.008% * 0.4502% (0.83 0.02 0.02) = 0.000% HA LEU 26 - HA THR 39 16.18 +/- 0.29 0.003% * 0.3269% (0.60 0.02 0.02) = 0.000% HA ILE 95 - HA THR 39 20.30 +/- 0.33 0.001% * 0.3914% (0.72 0.02 0.02) = 0.000% QB SER 19 - HA THR 39 20.06 +/- 0.41 0.001% * 0.3269% (0.60 0.02 0.02) = 0.000% HA GLU- 16 - HA THR 39 25.35 +/- 0.61 0.000% * 0.4502% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 333 (5.24, 4.12, 72.80 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 3.94, residual support = 49.3: * O T HA THR 39 - HB THR 39 2.86 +/- 0.21 98.549% * 99.0191% (0.90 3.94 49.32) = 99.992% kept HA ARG+ 90 - HB THR 39 6.32 +/- 0.82 1.408% * 0.5253% (0.95 0.02 0.02) = 0.008% HA VAL 52 - HB THR 39 11.18 +/- 0.53 0.030% * 0.0953% (0.17 0.02 0.02) = 0.000% HA TYR 93 - HB THR 39 13.34 +/- 0.68 0.011% * 0.0953% (0.17 0.02 0.02) = 0.000% HA PHE 62 - HB THR 39 17.40 +/- 0.45 0.002% * 0.2649% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 334 (4.11, 4.12, 72.80 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (0.90) kept Peak 335 (5.09, 5.10, 59.19 ppm): 1 diagonal assignment: * HA VAL 40 - HA VAL 40 (0.90) kept Peak 336 (2.27, 5.10, 59.19 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 3.44, residual support = 76.9: * O T HB VAL 40 - HA VAL 40 2.79 +/- 0.35 99.985% * 98.7820% (0.93 3.44 76.89) = 100.000% kept T HG2 GLN 83 - HA VAL 40 15.60 +/- 1.07 0.005% * 0.5445% (0.88 0.02 0.02) = 0.000% T HB3 GLN 8 - HA VAL 40 13.37 +/- 0.53 0.010% * 0.1874% (0.30 0.02 0.02) = 0.000% T QG GLU- 16 - HA VAL 40 21.54 +/- 0.84 0.001% * 0.4862% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 337 (5.09, 2.28, 35.97 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 3.44, residual support = 76.9: * O T HA VAL 40 - HB VAL 40 2.79 +/- 0.35 99.634% * 98.1278% (0.89 3.44 76.89) = 100.000% kept HA1 GLY 66 - HB VAL 40 9.65 +/- 0.96 0.098% * 0.1223% (0.19 0.02 0.02) = 0.000% HA LYS+ 56 - HB VAL 40 11.53 +/- 0.38 0.023% * 0.1541% (0.24 0.02 0.02) = 0.000% T HA GLN 83 - HB VAL 40 15.26 +/- 1.03 0.004% * 0.3749% (0.59 0.02 0.02) = 0.000% T HA GLN 83 - QG GLU- 16 16.81 +/- 0.67 0.003% * 0.3658% (0.57 0.02 0.02) = 0.000% HA LYS+ 56 - QG GLU- 59 7.98 +/- 0.23 0.229% * 0.0036% (0.01 0.02 0.02) = 0.000% HA LYS+ 56 - QG GLU- 16 16.65 +/- 1.34 0.003% * 0.1504% (0.23 0.02 0.02) = 0.000% HA1 GLY 66 - QG GLU- 16 16.36 +/- 0.58 0.003% * 0.1194% (0.19 0.02 0.02) = 0.000% T HA VAL 40 - QG GLU- 16 21.54 +/- 0.84 0.001% * 0.5567% (0.87 0.02 0.02) = 0.000% HA VAL 40 - QG GLU- 59 18.60 +/- 0.46 0.001% * 0.0134% (0.02 0.02 0.02) = 0.000% HA GLN 83 - QG GLU- 59 19.75 +/- 0.84 0.001% * 0.0088% (0.01 0.02 0.02) = 0.000% HA1 GLY 66 - QG GLU- 59 21.54 +/- 0.69 0.001% * 0.0029% (0.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 338 (2.27, 2.28, 35.97 ppm): 2 diagonal assignments: * HB VAL 40 - HB VAL 40 (0.91) kept QG GLU- 16 - QG GLU- 16 (0.75) Peak 339 (5.74, 5.75, 53.30 ppm): 1 diagonal assignment: * HA ASP- 41 - HA ASP- 41 (0.90) kept Peak 340 (2.61, 5.75, 53.30 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.19, residual support = 30.2: * O T HB2 ASP- 41 - HA ASP- 41 2.73 +/- 0.31 99.979% * 98.1177% (0.88 3.19 30.18) = 100.000% kept HA VAL 71 - HA ASP- 41 12.23 +/- 0.44 0.014% * 0.6855% (0.98 0.02 0.02) = 0.000% HG3 MET 10 - HA ASP- 41 16.08 +/- 0.53 0.003% * 0.2343% (0.33 0.02 0.02) = 0.000% HG2 MET 10 - HA ASP- 41 17.09 +/- 0.52 0.002% * 0.1360% (0.19 0.02 0.02) = 0.000% HB3 ASN 100 - HA ASP- 41 19.41 +/- 0.41 0.001% * 0.2343% (0.33 0.02 0.02) = 0.000% HG2 MET 1 - HA ASP- 41 24.68 +/- 2.97 0.000% * 0.4719% (0.67 0.02 0.02) = 0.000% QG MET 101 - HA ASP- 41 21.68 +/- 1.98 0.001% * 0.1203% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 341 (5.74, 2.62, 43.11 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 3.19, residual support = 30.2: * O T HA ASP- 41 - HB2 ASP- 41 2.73 +/- 0.31 100.000% *100.0000% (0.91 3.19 30.18) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 342 (2.61, 2.62, 43.11 ppm): 1 diagonal assignment: * HB2 ASP- 41 - HB2 ASP- 41 (0.89) kept Peak 343 (5.36, 5.37, 53.50 ppm): 1 diagonal assignment: * HA LEU 42 - HA LEU 42 (0.89) kept Peak 344 (2.18, 5.37, 53.50 ppm): 9 chemical-shift based assignments, quality = 0.889, support = 7.36, residual support = 221.7: * O T HB2 LEU 42 - HA LEU 42 2.96 +/- 0.03 98.842% * 98.7116% (0.89 7.36 221.68) = 99.998% kept HB2 PHE 84 - HA LEU 42 6.74 +/- 0.97 1.009% * 0.1934% (0.64 0.02 0.02) = 0.002% HB2 LEU 82 - HA LEU 42 9.45 +/- 0.47 0.099% * 0.0923% (0.31 0.02 0.02) = 0.000% QB GLU- 68 - HA LEU 42 11.52 +/- 0.23 0.029% * 0.2593% (0.86 0.02 0.02) = 0.000% QG GLU- 6 - HA LEU 42 13.10 +/- 0.78 0.014% * 0.2054% (0.68 0.02 0.02) = 0.000% QG GLU- 77 - HA LEU 42 15.94 +/- 0.66 0.004% * 0.1229% (0.41 0.02 0.02) = 0.000% HB2 GLU- 77 - HA LEU 42 18.64 +/- 0.37 0.002% * 0.1934% (0.64 0.02 0.02) = 0.000% HB2 MET 101 - HA LEU 42 20.37 +/- 1.54 0.001% * 0.1693% (0.56 0.02 0.02) = 0.000% HB2 GLU- 59 - HA LEU 42 22.66 +/- 0.43 0.000% * 0.0524% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 345 (5.36, 1.21, 42.50 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 7.36, residual support = 221.7: * O T HA LEU 42 - HB3 LEU 42 2.28 +/- 0.06 99.732% * 99.7380% (0.89 7.36 221.68) = 99.999% kept HA THR 91 - HB3 LEU 42 6.18 +/- 0.46 0.268% * 0.2620% (0.87 0.02 5.47) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 346 (1.20, 1.21, 42.50 ppm): 1 diagonal assignment: * HB3 LEU 42 - HB3 LEU 42 (0.87) kept Peak 347 (5.62, 5.62, 54.04 ppm): 1 diagonal assignment: * HA LEU 43 - HA LEU 43 (1.00) kept Peak 348 (1.65, 5.62, 54.04 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 195.4: * O HB2 LEU 43 - HA LEU 43 2.21 +/- 0.02 99.995% * 98.3370% (0.92 5.98 195.44) = 100.000% kept QD LYS+ 11 - HA LEU 43 12.94 +/- 1.10 0.003% * 0.3555% (1.00 0.02 0.02) = 0.000% QD LYS+ 17 - HA LEU 43 14.64 +/- 1.23 0.001% * 0.3196% (0.90 0.02 0.02) = 0.000% QB PRO 12 - HA LEU 43 16.83 +/- 0.43 0.001% * 0.3493% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LEU 43 19.35 +/- 0.45 0.000% * 0.2448% (0.69 0.02 0.02) = 0.000% HG2 PRO 25 - HA LEU 43 18.11 +/- 0.61 0.000% * 0.1215% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 56 - HA LEU 43 21.14 +/- 0.73 0.000% * 0.2723% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.14, 5.62, 54.04 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 6.0, residual support = 195.4: * O T HB3 LEU 43 - HA LEU 43 2.87 +/- 0.04 99.700% * 99.1345% (0.90 6.00 195.44) = 99.999% kept HG3 ARG+ 48 - HA LEU 43 8.32 +/- 0.86 0.266% * 0.3652% (0.99 0.02 0.02) = 0.001% QG2 VAL 65 - HA LEU 43 11.17 +/- 0.45 0.030% * 0.2531% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 88 - HA LEU 43 17.59 +/- 2.18 0.004% * 0.1652% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 56 - HA LEU 43 20.44 +/- 1.05 0.001% * 0.0820% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 350 (5.62, 1.66, 45.82 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.98, residual support = 195.4: * O T HA LEU 43 - HB2 LEU 43 2.21 +/- 0.02 100.000% *100.0000% (0.98 5.98 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (1.65, 1.66, 45.82 ppm): 1 diagonal assignment: * HB2 LEU 43 - HB2 LEU 43 (0.90) kept Peak 352 (1.14, 1.66, 45.82 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 5.98, residual support = 195.4: * O T HB3 LEU 43 - HB2 LEU 43 1.75 +/- 0.00 99.974% * 99.1315% (0.88 5.98 195.44) = 100.000% kept HG3 ARG+ 48 - HB2 LEU 43 7.72 +/- 0.78 0.025% * 0.3665% (0.97 0.02 0.02) = 0.000% QG2 VAL 65 - HB2 LEU 43 12.43 +/- 0.64 0.001% * 0.2540% (0.67 0.02 0.02) = 0.000% HG3 ARG+ 88 - HB2 LEU 43 17.05 +/- 2.18 0.000% * 0.1658% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB2 LEU 43 21.42 +/- 1.05 0.000% * 0.0823% (0.22 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 353 (5.62, 1.15, 45.82 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.0, residual support = 195.4: * O T HA LEU 43 - HB3 LEU 43 2.87 +/- 0.04 100.000% *100.0000% (0.99 6.00 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 354 (1.65, 1.15, 45.82 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 5.98, residual support = 195.4: * O HB2 LEU 43 - HB3 LEU 43 1.75 +/- 0.00 99.999% * 98.3370% (0.91 5.98 195.44) = 100.000% kept QD LYS+ 11 - HB3 LEU 43 13.81 +/- 1.09 0.000% * 0.3555% (0.99 0.02 0.02) = 0.000% QD LYS+ 17 - HB3 LEU 43 16.38 +/- 1.23 0.000% * 0.3196% (0.89 0.02 0.02) = 0.000% QB PRO 12 - HB3 LEU 43 17.85 +/- 0.41 0.000% * 0.3493% (0.97 0.02 0.02) = 0.000% HG2 PRO 25 - HB3 LEU 43 18.52 +/- 0.67 0.000% * 0.1215% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 LEU 43 21.21 +/- 0.37 0.000% * 0.2448% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 56 - HB3 LEU 43 22.41 +/- 0.77 0.000% * 0.2723% (0.76 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 355 (1.14, 1.15, 45.82 ppm): 1 diagonal assignment: * HB3 LEU 43 - HB3 LEU 43 (0.89) kept Peak 356 (4.00, 4.01, 47.17 ppm): 1 diagonal assignment: * HA1 GLY 58 - HA1 GLY 58 (0.93) kept Peak 357 (3.62, 4.01, 47.17 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 1.0, residual support = 2.0: * O T HA2 GLY 58 - HA1 GLY 58 1.75 +/- 0.00 100.000% * 97.9519% (0.90 1.00 2.00) = 100.000% kept HD2 PRO 37 - HA1 GLY 58 16.43 +/- 0.85 0.000% * 2.0481% (0.95 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.00, 3.63, 47.17 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 1.0, residual support = 2.0: * O T HA1 GLY 58 - HA2 GLY 58 1.75 +/- 0.00 100.000% * 92.5815% (0.93 1.00 2.00) = 100.000% kept HA2 GLY 66 - HA2 GLY 58 22.10 +/- 0.62 0.000% * 0.9528% (0.48 0.02 0.02) = 0.000% HA SER 15 - HA2 GLY 58 22.43 +/- 0.74 0.000% * 1.0298% (0.52 0.02 0.02) = 0.000% HA1 GLY 5 - HA2 GLY 58 27.96 +/- 1.39 0.000% * 1.7555% (0.88 0.02 0.02) = 0.000% HA LYS+ 72 - HA2 GLY 58 27.71 +/- 0.60 0.000% * 1.1872% (0.59 0.02 0.02) = 0.000% HB2 SER 46 - HA2 GLY 58 34.01 +/- 1.09 0.000% * 1.8890% (0.95 0.02 0.02) = 0.000% HA2 GLY 98 - HA2 GLY 58 32.66 +/- 0.83 0.000% * 0.6041% (0.30 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.62, 3.63, 47.17 ppm): 1 diagonal assignment: * HA2 GLY 58 - HA2 GLY 58 (0.90) kept Peak 360 (4.05, 4.05, 56.87 ppm): 1 diagonal assignment: * HA ARG+ 48 - HA ARG+ 48 (0.90) kept Peak 361 (1.72, 4.05, 56.87 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 7.0, residual support = 272.5: * O T HB2 ARG+ 48 - HA ARG+ 48 2.64 +/- 0.08 99.999% * 98.8652% (0.93 7.00 272.54) = 100.000% kept HG12 ILE 38 - HA ARG+ 48 21.35 +/- 0.89 0.000% * 0.2961% (0.97 0.02 0.02) = 0.000% HB2 GLU- 23 - HA ARG+ 48 25.60 +/- 0.38 0.000% * 0.2169% (0.71 0.02 0.02) = 0.000% HB ILE 14 - HA ARG+ 48 24.59 +/- 0.71 0.000% * 0.1572% (0.52 0.02 0.02) = 0.000% QB GLU- 30 - HA ARG+ 48 24.34 +/- 0.62 0.000% * 0.1339% (0.44 0.02 0.02) = 0.000% T HB3 PRO 25 - HA ARG+ 48 27.30 +/- 0.62 0.000% * 0.1812% (0.59 0.02 0.02) = 0.000% QD LYS+ 60 - HA ARG+ 48 26.55 +/- 1.73 0.000% * 0.0665% (0.22 0.02 0.02) = 0.000% HG LEU 26 - HA ARG+ 48 30.06 +/- 1.00 0.000% * 0.0831% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 362 (0.93, 4.05, 56.87 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 7.0, residual support = 272.5: * O T HB3 ARG+ 48 - HA ARG+ 48 2.98 +/- 0.19 99.924% * 99.1197% (0.90 7.00 272.54) = 100.000% kept QG2 VAL 52 - HA ARG+ 48 10.24 +/- 0.26 0.065% * 0.2662% (0.85 0.02 0.02) = 0.000% QD2 LEU 82 - HA ARG+ 48 14.08 +/- 0.42 0.010% * 0.1985% (0.63 0.02 0.02) = 0.000% QG2 ILE 14 - HA ARG+ 48 21.89 +/- 0.47 0.001% * 0.1494% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 56 - HA ARG+ 48 25.83 +/- 1.01 0.000% * 0.1615% (0.52 0.02 0.02) = 0.000% QD1 LEU 26 - HA ARG+ 48 24.35 +/- 0.35 0.000% * 0.1047% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 363 (4.05, 1.73, 32.28 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 7.0, residual support = 272.5: * O T HA ARG+ 48 - HB2 ARG+ 48 2.64 +/- 0.08 99.993% * 99.3377% (0.89 7.00 272.54) = 100.000% kept HA2 GLY 66 - HB2 ARG+ 48 13.54 +/- 0.44 0.006% * 0.0767% (0.24 0.02 0.02) = 0.000% HA2 GLY 98 - HB3 PRO 25 22.08 +/- 0.72 0.000% * 0.1192% (0.37 0.02 0.02) = 0.000% HA2 GLY 66 - HB3 PRO 25 20.48 +/- 0.89 0.000% * 0.0723% (0.23 0.02 0.02) = 0.000% HA2 GLY 98 - HB2 ARG+ 48 23.03 +/- 0.63 0.000% * 0.1264% (0.40 0.02 0.02) = 0.000% T HA ARG+ 48 - HB3 PRO 25 27.30 +/- 0.62 0.000% * 0.2677% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.72, 1.73, 32.28 ppm): 2 diagonal assignments: * HB2 ARG+ 48 - HB2 ARG+ 48 (0.91) kept HB3 PRO 25 - HB3 PRO 25 (0.55) Peak 365 (0.93, 1.73, 32.28 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 7.0, residual support = 272.5: * O T HB3 ARG+ 48 - HB2 ARG+ 48 1.75 +/- 0.00 99.381% * 98.0448% (0.89 7.00 272.54) = 99.999% kept QD1 LEU 26 - HB3 PRO 25 4.09 +/- 0.07 0.614% * 0.0976% (0.31 0.02 30.28) = 0.001% QG2 VAL 52 - HB2 ARG+ 48 10.75 +/- 0.32 0.002% * 0.2632% (0.84 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HB3 PRO 25 12.00 +/- 1.10 0.001% * 0.1505% (0.48 0.02 0.02) = 0.000% T QD2 LEU 82 - HB3 PRO 25 13.10 +/- 0.51 0.001% * 0.1851% (0.59 0.02 0.02) = 0.000% QG2 VAL 52 - HB3 PRO 25 14.16 +/- 0.49 0.000% * 0.2482% (0.79 0.02 0.02) = 0.000% QD2 LEU 82 - HB2 ARG+ 48 13.80 +/- 0.43 0.000% * 0.1963% (0.62 0.02 0.02) = 0.000% T QG2 ILE 14 - HB3 PRO 25 13.63 +/- 0.84 0.000% * 0.1393% (0.44 0.02 0.02) = 0.000% T QG2 ILE 14 - HB2 ARG+ 48 21.41 +/- 0.49 0.000% * 0.1477% (0.47 0.02 0.02) = 0.000% T HB3 ARG+ 48 - HB3 PRO 25 26.81 +/- 0.86 0.000% * 0.2641% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB2 ARG+ 48 26.88 +/- 1.13 0.000% * 0.1597% (0.51 0.02 0.02) = 0.000% QD1 LEU 26 - HB2 ARG+ 48 25.06 +/- 0.33 0.000% * 0.1035% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.05, 0.94, 32.28 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 7.0, residual support = 272.5: * O T HA ARG+ 48 - HB3 ARG+ 48 2.98 +/- 0.19 99.976% * 99.7959% (0.90 7.00 272.54) = 100.000% kept T HA2 GLY 66 - HB3 ARG+ 48 12.20 +/- 0.46 0.023% * 0.0770% (0.24 0.02 0.02) = 0.000% T HA2 GLY 98 - HB3 ARG+ 48 22.08 +/- 0.82 0.001% * 0.1270% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.72, 0.94, 32.28 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 7.0, residual support = 272.5: * O T HB2 ARG+ 48 - HB3 ARG+ 48 1.75 +/- 0.00 100.000% * 98.8656% (0.93 7.00 272.54) = 100.000% kept HG12 ILE 38 - HB3 ARG+ 48 22.32 +/- 0.96 0.000% * 0.2960% (0.97 0.02 0.02) = 0.000% T HB ILE 14 - HB3 ARG+ 48 22.63 +/- 0.95 0.000% * 0.1571% (0.52 0.02 0.02) = 0.000% HB2 GLU- 23 - HB3 ARG+ 48 24.25 +/- 0.63 0.000% * 0.2168% (0.71 0.02 0.02) = 0.000% QB GLU- 30 - HB3 ARG+ 48 24.77 +/- 0.68 0.000% * 0.1339% (0.44 0.02 0.02) = 0.000% T HB3 PRO 25 - HB3 ARG+ 48 26.81 +/- 0.86 0.000% * 0.1811% (0.59 0.02 0.02) = 0.000% QD LYS+ 60 - HB3 ARG+ 48 25.62 +/- 1.70 0.000% * 0.0665% (0.22 0.02 0.02) = 0.000% HG LEU 26 - HB3 ARG+ 48 29.57 +/- 0.92 0.000% * 0.0830% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 368 (0.93, 0.94, 32.28 ppm): 1 diagonal assignment: * HB3 ARG+ 48 - HB3 ARG+ 48 (0.90) kept Peak 369 (5.68, 5.69, 56.55 ppm): 1 diagonal assignment: * HA SER 49 - HA SER 49 (0.90) kept Peak 370 (3.51, 5.69, 56.55 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 2.94, residual support = 21.5: * O T QB SER 49 - HA SER 49 2.22 +/- 0.08 99.998% * 97.2054% (0.88 2.94 21.49) = 100.000% kept HA LEU 76 - HA SER 49 14.98 +/- 0.35 0.001% * 0.7346% (0.98 0.02 0.02) = 0.000% QB SER 15 - HA SER 49 19.80 +/- 0.79 0.000% * 0.7346% (0.98 0.02 0.02) = 0.000% HA GLU- 23 - HA SER 49 19.66 +/- 0.40 0.000% * 0.7105% (0.95 0.02 0.02) = 0.000% HD3 PRO 37 - HA SER 49 22.85 +/- 0.39 0.000% * 0.6149% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 371 (5.68, 3.52, 66.95 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 2.94, residual support = 21.5: * O T HA SER 49 - QB SER 49 2.22 +/- 0.08 100.000% *100.0000% (0.91 2.94 21.49) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 372 (3.51, 3.52, 66.95 ppm): 1 diagonal assignment: * QB SER 49 - QB SER 49 (0.89) kept Peak 373 (4.81, 4.82, 59.17 ppm): 1 diagonal assignment: * HA TRP 50 - HA TRP 50 (0.91) kept Peak 374 (3.42, 4.82, 59.17 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.6, residual support = 75.1: * O T HB2 TRP 50 - HA TRP 50 2.50 +/- 0.04 99.959% * 98.8814% (0.87 4.60 75.08) = 100.000% kept HB2 TRP 67 - HA TRP 50 9.45 +/- 0.69 0.038% * 0.2905% (0.59 0.02 0.02) = 0.000% HD2 ARG+ 90 - HA TRP 50 15.86 +/- 1.16 0.002% * 0.3660% (0.74 0.02 0.02) = 0.000% HA ILE 24 - HA TRP 50 18.10 +/- 0.38 0.001% * 0.4621% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.81, 3.43, 33.10 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.6, residual support = 75.1: * O T HA TRP 50 - HB2 TRP 50 2.50 +/- 0.04 99.999% * 99.6180% (0.94 4.60 75.08) = 100.000% kept HA TYR 81 - HB2 TRP 50 16.78 +/- 0.36 0.001% * 0.3820% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 376 (3.42, 3.43, 33.10 ppm): 1 diagonal assignment: * HB2 TRP 50 - HB2 TRP 50 (0.89) kept Peak 377 (5.43, 5.44, 63.55 ppm): 1 diagonal assignment: * HA THR 51 - HA THR 51 (0.90) kept Peak 379 (5.43, 3.95, 70.43 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 3.87, residual support = 46.8: * O HA THR 51 - HB THR 51 3.06 +/- 0.00 99.962% * 99.4537% (0.91 3.87 46.81) = 100.000% kept HA MET 54 - HB THR 51 11.40 +/- 0.13 0.038% * 0.5463% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 380 (3.94, 3.95, 70.43 ppm): 1 diagonal assignment: * HB THR 51 - HB THR 51 (0.89) kept Peak 381 (5.26, 5.27, 59.87 ppm): 1 diagonal assignment: * HA VAL 52 - HA VAL 52 (0.89) kept Peak 382 (2.02, 5.27, 59.87 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 94.0: * O T HB VAL 52 - HA VAL 52 2.52 +/- 0.35 97.254% * 98.0363% (0.99 4.31 93.97) = 99.989% kept HB2 ARG+ 53 - HA VAL 52 5.08 +/- 0.58 2.597% * 0.3799% (0.83 0.02 34.53) = 0.010% HG3 MET 54 - HA VAL 52 8.63 +/- 0.72 0.126% * 0.2758% (0.60 0.02 0.02) = 0.000% HG2 PRO 33 - HA VAL 52 11.18 +/- 0.32 0.017% * 0.4389% (0.96 0.02 0.02) = 0.000% HB ILE 38 - HA VAL 52 13.64 +/- 0.30 0.005% * 0.4198% (0.91 0.02 0.02) = 0.000% QG PRO 12 - HA VAL 52 17.47 +/- 0.55 0.001% * 0.2942% (0.64 0.02 0.02) = 0.000% HB3 MET 1 - HA VAL 52 26.57 +/- 2.59 0.000% * 0.1551% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 383 (5.26, 2.02, 35.55 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.31, residual support = 94.0: * O T HA VAL 52 - HB VAL 52 2.52 +/- 0.35 99.839% * 98.6061% (0.90 4.31 93.97) = 99.999% kept HA TYR 93 - HB VAL 52 9.70 +/- 0.68 0.064% * 0.4574% (0.90 0.02 0.02) = 0.000% HA PHE 62 - HB VAL 52 10.36 +/- 0.44 0.035% * 0.4999% (0.98 0.02 0.02) = 0.000% HA THR 39 - HB VAL 52 10.35 +/- 0.69 0.042% * 0.3094% (0.61 0.02 0.02) = 0.000% HA ARG+ 90 - HB VAL 52 12.14 +/- 1.13 0.020% * 0.1272% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 384 (2.02, 2.02, 35.55 ppm): 1 diagonal assignment: * HB VAL 52 - HB VAL 52 (1.00) kept Peak 385 (4.71, 4.72, 56.48 ppm): 2 diagonal assignments: * HA ARG+ 53 - HA ARG+ 53 (0.89) kept HA LYS+ 20 - HA LYS+ 20 (0.50) Peak 386 (2.01, 4.72, 56.48 ppm): 16 chemical-shift based assignments, quality = 0.59, support = 3.78, residual support = 48.9: * O T HB2 ARG+ 53 - HA ARG+ 53 2.84 +/- 0.21 28.966% * 79.4340% (0.91 5.86 75.93) = 64.464% kept O T HB2 LYS+ 20 - HA LYS+ 20 2.43 +/- 0.14 68.487% * 18.5112% (0.30 4.23 53.03) = 35.519% T HG3 MET 54 - HA ARG+ 53 5.72 +/- 1.07 1.388% * 0.2935% (0.99 0.02 23.01) = 0.011% HB VAL 52 - HA ARG+ 53 5.19 +/- 0.59 0.926% * 0.1780% (0.60 0.02 34.53) = 0.005% HG2 PRO 33 - HA ARG+ 53 6.93 +/- 0.33 0.136% * 0.2243% (0.76 0.02 0.02) = 0.001% HB VAL 52 - HA LYS+ 20 8.17 +/- 0.94 0.060% * 0.1010% (0.34 0.02 0.02) = 0.000% HB ILE 38 - HA ARG+ 53 10.49 +/- 0.43 0.012% * 0.1102% (0.37 0.02 0.02) = 0.000% T HB2 ARG+ 53 - HA LYS+ 20 11.15 +/- 0.65 0.008% * 0.1537% (0.52 0.02 0.02) = 0.000% T HG3 MET 54 - HA LYS+ 20 11.17 +/- 0.64 0.007% * 0.1665% (0.56 0.02 0.02) = 0.000% T HB2 LYS+ 20 - HA ARG+ 53 11.81 +/- 0.80 0.006% * 0.1544% (0.52 0.02 0.02) = 0.000% HG2 PRO 33 - HA LYS+ 20 15.79 +/- 0.42 0.001% * 0.1272% (0.43 0.02 0.02) = 0.000% QG PRO 12 - HA LYS+ 20 13.71 +/- 0.59 0.002% * 0.0257% (0.09 0.02 0.02) = 0.000% HB3 MET 1 - HA ARG+ 53 22.88 +/- 2.64 0.000% * 0.2632% (0.89 0.02 0.02) = 0.000% QG PRO 12 - HA ARG+ 53 17.24 +/- 0.63 0.001% * 0.0453% (0.15 0.02 0.02) = 0.000% HB ILE 38 - HA LYS+ 20 21.52 +/- 0.53 0.000% * 0.0625% (0.21 0.02 0.02) = 0.000% HB3 MET 1 - HA LYS+ 20 31.66 +/- 2.67 0.000% * 0.1493% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.71, 2.02, 32.17 ppm): 10 chemical-shift based assignments, quality = 0.879, support = 5.86, residual support = 75.9: * O HA ARG+ 53 - HB2 ARG+ 53 2.84 +/- 0.21 94.073% * 98.5885% (0.88 5.86 75.93) = 99.994% kept HA ARG+ 53 - HG3 MET 54 5.72 +/- 1.07 5.792% * 0.0882% (0.23 0.02 23.01) = 0.006% HA LYS+ 20 - HB2 ARG+ 53 11.15 +/- 0.65 0.032% * 0.3363% (0.88 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 53 10.97 +/- 0.92 0.031% * 0.2866% (0.75 0.02 0.02) = 0.000% HA ALA 34 - HG3 MET 54 10.71 +/- 0.39 0.037% * 0.0752% (0.20 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 MET 54 11.17 +/- 0.64 0.026% * 0.0882% (0.23 0.02 0.02) = 0.000% HA ILE 85 - HG3 MET 54 14.73 +/- 1.29 0.007% * 0.0152% (0.04 0.02 0.02) = 0.000% HA ILE 85 - HB2 ARG+ 53 18.49 +/- 0.75 0.001% * 0.0579% (0.15 0.02 0.02) = 0.000% HA HIS 99 - HB2 ARG+ 53 27.24 +/- 0.63 0.000% * 0.3676% (0.96 0.02 0.02) = 0.000% HA HIS 99 - HG3 MET 54 24.24 +/- 0.61 0.000% * 0.0964% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 388 (2.01, 2.02, 32.17 ppm): 2 diagonal assignments: * HB2 ARG+ 53 - HB2 ARG+ 53 (0.90) kept HG3 MET 54 - HG3 MET 54 (0.26) Peak 389 (5.42, 5.42, 54.98 ppm): 1 diagonal assignment: * HA MET 54 - HA MET 54 (1.00) kept Peak 390 (1.84, 5.42, 54.98 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 4.97, residual support = 107.0: * O T QB MET 54 - HA MET 54 2.38 +/- 0.11 98.855% * 97.4151% (0.90 4.97 107.05) = 99.995% kept HG3 PRO 33 - HA MET 54 5.47 +/- 0.38 0.811% * 0.4280% (0.98 0.02 35.29) = 0.004% T HB ILE 24 - HA MET 54 6.70 +/- 0.29 0.213% * 0.2472% (0.57 0.02 0.02) = 0.001% HB3 PRO 33 - HA MET 54 7.74 +/- 0.40 0.094% * 0.4328% (0.99 0.02 35.29) = 0.000% T HB3 LYS+ 11 - HA MET 54 12.12 +/- 0.69 0.006% * 0.4280% (0.98 0.02 0.02) = 0.000% HD3 PRO 25 - HA MET 54 10.48 +/- 0.32 0.014% * 0.1348% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 90 - HA MET 54 12.90 +/- 0.58 0.004% * 0.3171% (0.73 0.02 0.02) = 0.000% QB LYS+ 72 - HA MET 54 15.15 +/- 0.29 0.002% * 0.3497% (0.80 0.02 0.02) = 0.000% QE MET 10 - HA MET 54 16.46 +/- 0.56 0.001% * 0.2472% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 391 (5.42, 1.85, 37.10 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.97, residual support = 107.1: * O T HA MET 54 - QB MET 54 2.38 +/- 0.11 99.737% * 99.2133% (0.99 4.97 107.05) = 100.000% kept T HA MET 54 - HB ILE 24 6.70 +/- 0.29 0.215% * 0.0609% (0.15 0.02 0.02) = 0.000% HA THR 51 - QB MET 54 9.08 +/- 0.51 0.038% * 0.3332% (0.83 0.02 0.02) = 0.000% T HA MET 54 - HB3 LYS+ 11 12.12 +/- 0.69 0.006% * 0.1863% (0.46 0.02 0.02) = 0.000% HA THR 51 - HB3 LYS+ 11 16.18 +/- 1.28 0.001% * 0.1556% (0.39 0.02 0.02) = 0.000% HA THR 51 - HB ILE 24 14.17 +/- 0.28 0.002% * 0.0508% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.84, 1.85, 37.10 ppm): 3 diagonal assignments: * QB MET 54 - QB MET 54 (0.89) kept HB3 LYS+ 11 - HB3 LYS+ 11 (0.45) HB ILE 24 - HB ILE 24 (0.09) Peak 393 (4.74, 4.75, 54.95 ppm): 1 diagonal assignment: * HA LYS+ 55 - HA LYS+ 55 (0.91) kept Peak 394 (1.66, 4.75, 54.95 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.77, residual support = 103.6: * O HB3 LYS+ 55 - HA LYS+ 55 2.80 +/- 0.07 40.345% * 83.6441% (0.87 7.28 130.62) = 79.300% kept HD3 LYS+ 55 - HA LYS+ 55 2.61 +/- 0.37 58.296% * 15.1073% (0.21 5.29 130.62) = 20.695% HB2 LYS+ 56 - HA LYS+ 55 4.91 +/- 0.30 1.340% * 0.1349% (0.51 0.02 52.33) = 0.004% QD LYS+ 17 - HA LYS+ 55 11.79 +/- 0.88 0.008% * 0.2557% (0.96 0.02 0.02) = 0.000% QD LYS+ 11 - HA LYS+ 55 11.88 +/- 0.60 0.007% * 0.2425% (0.91 0.02 0.02) = 0.000% HG2 PRO 25 - HA LYS+ 55 13.70 +/- 0.43 0.003% * 0.1451% (0.55 0.02 0.02) = 0.000% QB PRO 12 - HA LYS+ 55 18.12 +/- 0.53 0.001% * 0.2141% (0.81 0.02 0.02) = 0.000% HB2 LEU 43 - HA LYS+ 55 19.18 +/- 0.36 0.000% * 0.2563% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.74, 1.67, 37.70 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 7.28, residual support = 130.6: * O HA LYS+ 55 - HB3 LYS+ 55 2.80 +/- 0.07 99.811% * 99.2395% (0.94 7.28 130.62) = 100.000% kept HA ARG+ 53 - HB3 LYS+ 55 8.79 +/- 0.18 0.108% * 0.1293% (0.44 0.02 0.02) = 0.000% HA ALA 34 - HB3 LYS+ 55 9.64 +/- 0.59 0.066% * 0.1749% (0.60 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 LYS+ 55 12.53 +/- 0.55 0.013% * 0.1293% (0.44 0.02 0.02) = 0.000% HA ILE 85 - HB3 LYS+ 55 21.30 +/- 0.68 0.001% * 0.2826% (0.97 0.02 0.02) = 0.000% HA HIS 99 - HB3 LYS+ 55 29.61 +/- 0.52 0.000% * 0.0445% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.66, 1.67, 37.70 ppm): 1 diagonal assignment: * HB3 LYS+ 55 - HB3 LYS+ 55 (0.89) kept Peak 397 (5.06, 5.07, 55.80 ppm): 1 diagonal assignment: * HA LYS+ 56 - HA LYS+ 56 (0.91) kept Peak 398 (1.63, 5.07, 55.80 ppm): 8 chemical-shift based assignments, quality = 0.891, support = 6.38, residual support = 236.5: * O HB2 LYS+ 56 - HA LYS+ 56 2.65 +/- 0.36 99.932% * 99.2481% (0.89 6.38 236.52) = 100.000% kept QD LYS+ 11 - HA LYS+ 56 10.75 +/- 0.52 0.030% * 0.1639% (0.47 0.02 0.02) = 0.000% QD LYS+ 17 - HA LYS+ 56 10.80 +/- 1.04 0.034% * 0.0936% (0.27 0.02 0.02) = 0.000% QB PRO 12 - HA LYS+ 56 16.61 +/- 0.63 0.002% * 0.2179% (0.62 0.02 0.02) = 0.000% HG LEU 43 - HA LYS+ 56 20.53 +/- 0.64 0.001% * 0.0750% (0.21 0.02 0.02) = 0.000% HB2 LEU 43 - HA LYS+ 56 21.67 +/- 0.36 0.000% * 0.1040% (0.30 0.02 0.02) = 0.000% HB VAL 94 - HA LYS+ 56 19.88 +/- 0.38 0.001% * 0.0520% (0.15 0.02 0.02) = 0.000% HB ILE 96 - HA LYS+ 56 25.16 +/- 0.52 0.000% * 0.0456% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.22, 5.07, 55.80 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 5.18, residual support = 236.5: * O T HB3 LYS+ 56 - HA LYS+ 56 2.55 +/- 0.24 96.260% * 98.7059% (0.89 5.18 236.52) = 99.996% kept QE MET 54 - HA LYS+ 56 4.50 +/- 0.27 3.647% * 0.1029% (0.24 0.02 13.83) = 0.004% HG3 GLU- 23 - HA LYS+ 56 8.75 +/- 0.72 0.077% * 0.1850% (0.43 0.02 0.02) = 0.000% QG1 VAL 65 - HA LYS+ 56 11.85 +/- 0.32 0.011% * 0.3982% (0.93 0.02 0.02) = 0.000% HB3 LEU 42 - HA LYS+ 56 14.88 +/- 0.52 0.003% * 0.3579% (0.84 0.02 0.02) = 0.000% HB3 LEU 82 - HA LYS+ 56 16.61 +/- 0.45 0.002% * 0.2502% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 400 (5.06, 1.64, 33.96 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 6.38, residual support = 236.5: * O T HA LYS+ 56 - HB2 LYS+ 56 2.65 +/- 0.36 99.998% * 99.3514% (0.93 6.38 236.52) = 100.000% kept HA1 GLY 66 - HB2 LYS+ 56 17.01 +/- 1.00 0.002% * 0.3225% (0.96 0.02 0.02) = 0.000% HA LYS+ 80 - HB2 LYS+ 56 25.80 +/- 1.20 0.000% * 0.3261% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 401 (1.63, 1.64, 33.96 ppm): 1 diagonal assignment: * HB2 LYS+ 56 - HB2 LYS+ 56 (0.90) kept Peak 402 (1.22, 1.64, 33.96 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 7.08, residual support = 236.5: * O T HB3 LYS+ 56 - HB2 LYS+ 56 1.75 +/- 0.00 99.316% * 99.0491% (0.90 7.08 236.52) = 99.999% kept QE MET 54 - HB2 LYS+ 56 4.36 +/- 0.64 0.681% * 0.0756% (0.24 0.02 13.83) = 0.001% HG3 GLU- 23 - HB2 LYS+ 56 10.67 +/- 1.00 0.002% * 0.1359% (0.44 0.02 0.02) = 0.000% QG1 VAL 65 - HB2 LYS+ 56 13.17 +/- 0.39 0.001% * 0.2926% (0.95 0.02 0.02) = 0.000% HB3 LEU 42 - HB2 LYS+ 56 15.78 +/- 0.81 0.000% * 0.2630% (0.85 0.02 0.02) = 0.000% HB3 LEU 82 - HB2 LYS+ 56 18.08 +/- 1.07 0.000% * 0.1839% (0.59 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 403 (5.06, 1.23, 33.96 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 5.18, residual support = 236.5: * O T HA LYS+ 56 - HB3 LYS+ 56 2.55 +/- 0.24 99.999% * 99.2023% (0.93 5.18 236.52) = 100.000% kept HA1 GLY 66 - HB3 LYS+ 56 17.55 +/- 0.89 0.001% * 0.3966% (0.96 0.02 0.02) = 0.000% HA LYS+ 80 - HB3 LYS+ 56 25.83 +/- 0.70 0.000% * 0.4011% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 404 (1.63, 1.23, 33.96 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 7.08, residual support = 236.5: * O HB2 LYS+ 56 - HB3 LYS+ 56 1.75 +/- 0.00 99.998% * 99.3213% (0.90 7.08 236.52) = 100.000% kept QD LYS+ 11 - HB3 LYS+ 56 12.00 +/- 0.74 0.001% * 0.1480% (0.48 0.02 0.02) = 0.000% QD LYS+ 17 - HB3 LYS+ 56 12.75 +/- 1.12 0.001% * 0.0845% (0.27 0.02 0.02) = 0.000% QB PRO 12 - HB3 LYS+ 56 18.15 +/- 0.73 0.000% * 0.1967% (0.63 0.02 0.02) = 0.000% HG LEU 43 - HB3 LYS+ 56 21.54 +/- 0.78 0.000% * 0.0677% (0.22 0.02 0.02) = 0.000% HB2 LEU 43 - HB3 LYS+ 56 22.90 +/- 0.57 0.000% * 0.0938% (0.30 0.02 0.02) = 0.000% HB VAL 94 - HB3 LYS+ 56 21.49 +/- 0.57 0.000% * 0.0469% (0.15 0.02 0.02) = 0.000% HB ILE 96 - HB3 LYS+ 56 26.89 +/- 0.68 0.000% * 0.0411% (0.13 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 405 (1.22, 1.23, 33.96 ppm): 1 diagonal assignment: * HB3 LYS+ 56 - HB3 LYS+ 56 (0.90) kept Peak 406 (4.36, 4.37, 45.55 ppm): 1 diagonal assignment: * HA1 GLY 47 - HA1 GLY 47 (0.91) kept Peak 407 (3.73, 4.37, 45.55 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 1.93, residual support = 4.87: * O T HA2 GLY 47 - HA1 GLY 47 1.75 +/- 0.00 100.000% * 98.8276% (0.89 1.93 4.87) = 100.000% kept HD2 PRO 35 - HA1 GLY 47 27.65 +/- 0.65 0.000% * 1.0225% (0.89 0.02 0.02) = 0.000% HA2 GLY 79 - HA1 GLY 47 25.08 +/- 0.98 0.000% * 0.1499% (0.13 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 408 (4.36, 3.73, 45.55 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 1.93, residual support = 4.87: * O T HA1 GLY 47 - HA2 GLY 47 1.75 +/- 0.00 100.000% * 97.2057% (0.93 1.93 4.87) = 100.000% kept HA PRO 33 - HA2 GLY 47 25.74 +/- 0.57 0.000% * 1.0421% (0.96 0.02 0.02) = 0.000% HA ILE 14 - HA2 GLY 47 26.14 +/- 0.95 0.000% * 0.8513% (0.78 0.02 0.02) = 0.000% HA ILE 38 - HA2 GLY 47 24.21 +/- 0.68 0.000% * 0.3990% (0.37 0.02 0.02) = 0.000% HA ASN 29 - HA2 GLY 47 27.11 +/- 0.73 0.000% * 0.2651% (0.24 0.02 0.02) = 0.000% HA THR 4 - HA2 GLY 47 28.34 +/- 2.43 0.000% * 0.2367% (0.22 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 409 (3.73, 3.73, 45.55 ppm): 1 diagonal assignment: * HA2 GLY 47 - HA2 GLY 47 (0.90) kept Peak 410 (4.23, 4.24, 56.70 ppm): 1 diagonal assignment: * HA GLU- 59 - HA GLU- 59 (0.90) kept Peak 411 (2.15, 4.24, 56.70 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 3.97, residual support = 40.8: * O T HB2 GLU- 59 - HA GLU- 59 2.58 +/- 0.07 99.997% * 98.1022% (0.90 3.97 40.76) = 100.000% kept QG GLN 8 - HA GLU- 59 18.80 +/- 0.54 0.001% * 0.4804% (0.88 0.02 0.02) = 0.000% HB2 LEU 82 - HA GLU- 59 20.27 +/- 0.86 0.000% * 0.4093% (0.75 0.02 0.02) = 0.000% HB2 PHE 84 - HA GLU- 59 18.76 +/- 0.65 0.001% * 0.2202% (0.40 0.02 0.02) = 0.000% QB MET 10 - HA GLU- 59 17.57 +/- 0.46 0.001% * 0.1060% (0.19 0.02 0.02) = 0.000% HB ILE 85 - HA GLU- 59 24.66 +/- 0.53 0.000% * 0.2202% (0.40 0.02 0.02) = 0.000% HB2 ASN 74 - HA GLU- 59 27.02 +/- 0.57 0.000% * 0.2607% (0.48 0.02 0.02) = 0.000% HB3 MET 101 - HA GLU- 59 33.89 +/- 1.32 0.000% * 0.2010% (0.37 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 412 (1.87, 4.24, 56.70 ppm): 9 chemical-shift based assignments, quality = 0.905, support = 3.97, residual support = 40.8: * O T HB3 GLU- 59 - HA GLU- 59 2.92 +/- 0.23 99.937% * 97.5719% (0.90 3.97 40.76) = 100.000% kept QB MET 54 - HA GLU- 59 11.19 +/- 0.45 0.035% * 0.1481% (0.27 0.02 0.02) = 0.000% HB3 PRO 33 - HA GLU- 59 12.68 +/- 0.52 0.017% * 0.0822% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA GLU- 59 16.48 +/- 0.75 0.003% * 0.3659% (0.67 0.02 0.02) = 0.000% HB VAL 7 - HA GLU- 59 17.89 +/- 0.52 0.002% * 0.5141% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 11 - HA GLU- 59 15.82 +/- 1.00 0.005% * 0.0933% (0.17 0.02 0.02) = 0.000% QB PHE 70 - HA GLU- 59 21.30 +/- 0.38 0.001% * 0.5327% (0.98 0.02 0.02) = 0.000% QB LYS+ 80 - HA GLU- 59 23.81 +/- 0.59 0.000% * 0.4918% (0.90 0.02 0.02) = 0.000% QB LYS+ 72 - HA GLU- 59 25.24 +/- 0.37 0.000% * 0.1999% (0.37 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 413 (4.23, 2.15, 30.64 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 3.97, residual support = 40.8: * O T HA GLU- 59 - HB2 GLU- 59 2.58 +/- 0.07 99.992% * 98.7745% (0.90 3.97 40.76) = 100.000% kept HD2 PRO 33 - HB2 GLU- 59 12.56 +/- 0.39 0.008% * 0.3916% (0.71 0.02 0.02) = 0.000% HA PHE 13 - HB2 GLU- 59 19.70 +/- 1.37 0.001% * 0.5286% (0.96 0.02 0.02) = 0.000% HA ASN 75 - HB2 GLU- 59 28.67 +/- 0.57 0.000% * 0.3053% (0.55 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 414 (2.15, 2.15, 30.64 ppm): 1 diagonal assignment: * HB2 GLU- 59 - HB2 GLU- 59 (0.90) kept Peak 415 (1.87, 2.15, 30.64 ppm): 9 chemical-shift based assignments, quality = 0.905, support = 3.0, residual support = 40.8: * O T HB3 GLU- 59 - HB2 GLU- 59 1.75 +/- 0.00 99.998% * 96.8132% (0.90 3.00 40.76) = 100.000% kept QB MET 54 - HB2 GLU- 59 12.64 +/- 0.56 0.001% * 0.1944% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 17 - HB2 GLU- 59 16.33 +/- 0.68 0.000% * 0.4803% (0.67 0.02 0.02) = 0.000% HB VAL 7 - HB2 GLU- 59 18.61 +/- 0.59 0.000% * 0.6748% (0.95 0.02 0.02) = 0.000% HB3 PRO 33 - HB2 GLU- 59 14.95 +/- 0.48 0.000% * 0.1079% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 11 - HB2 GLU- 59 15.57 +/- 1.20 0.000% * 0.1224% (0.17 0.02 0.02) = 0.000% QB PHE 70 - HB2 GLU- 59 22.12 +/- 0.42 0.000% * 0.6992% (0.98 0.02 0.02) = 0.000% QB LYS+ 80 - HB2 GLU- 59 23.45 +/- 0.71 0.000% * 0.6454% (0.90 0.02 0.02) = 0.000% QB LYS+ 72 - HB2 GLU- 59 25.84 +/- 0.41 0.000% * 0.2624% (0.37 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.23, 1.88, 30.64 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 3.97, residual support = 40.8: * O T HA GLU- 59 - HB3 GLU- 59 2.92 +/- 0.23 99.986% * 98.7745% (0.90 3.97 40.76) = 100.000% kept HD2 PRO 33 - HB3 GLU- 59 13.27 +/- 0.38 0.012% * 0.3916% (0.71 0.02 0.02) = 0.000% HA PHE 13 - HB3 GLU- 59 20.14 +/- 1.50 0.001% * 0.5286% (0.96 0.02 0.02) = 0.000% HA ASN 75 - HB3 GLU- 59 28.94 +/- 0.82 0.000% * 0.3053% (0.55 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 417 (2.15, 1.88, 30.64 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 3.0, residual support = 40.8: * O T HB2 GLU- 59 - HB3 GLU- 59 1.75 +/- 0.00 100.000% * 97.5049% (0.90 3.00 40.76) = 100.000% kept QG GLN 8 - HB3 GLU- 59 20.22 +/- 0.68 0.000% * 0.6315% (0.88 0.02 0.02) = 0.000% HB2 LEU 82 - HB3 GLU- 59 21.13 +/- 1.00 0.000% * 0.5381% (0.75 0.02 0.02) = 0.000% HB2 PHE 84 - HB3 GLU- 59 20.37 +/- 0.80 0.000% * 0.2895% (0.40 0.02 0.02) = 0.000% QB MET 10 - HB3 GLU- 59 18.10 +/- 0.63 0.000% * 0.1394% (0.19 0.02 0.02) = 0.000% HB ILE 85 - HB3 GLU- 59 26.30 +/- 0.66 0.000% * 0.2895% (0.40 0.02 0.02) = 0.000% HB2 ASN 74 - HB3 GLU- 59 27.92 +/- 0.73 0.000% * 0.3428% (0.48 0.02 0.02) = 0.000% HB3 MET 101 - HB3 GLU- 59 34.16 +/- 1.54 0.000% * 0.2643% (0.37 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 418 (1.87, 1.88, 30.64 ppm): 1 diagonal assignment: * HB3 GLU- 59 - HB3 GLU- 59 (0.90) kept Peak 419 (4.47, 4.48, 56.35 ppm): 3 diagonal assignments: * HA LYS+ 60 - HA LYS+ 60 (0.91) kept HA ASN 69 - HA ASN 69 (0.74) HA MET 1 - HA MET 1 (0.11) Peak 420 (1.91, 4.48, 56.35 ppm): 24 chemical-shift based assignments, quality = 0.873, support = 4.0, residual support = 79.2: * O T HB2 LYS+ 60 - HA LYS+ 60 2.91 +/- 0.10 97.485% * 94.8381% (0.87 4.00 79.25) = 99.990% kept HB VAL 71 - HA ASN 69 5.68 +/- 0.91 2.391% * 0.3739% (0.69 0.02 9.15) = 0.010% HB3 GLU- 16 - HA LYS+ 60 15.23 +/- 1.30 0.005% * 0.4742% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA LYS+ 60 12.17 +/- 0.72 0.020% * 0.1281% (0.24 0.02 0.02) = 0.000% T HB3 TYR 31 - HA LYS+ 60 14.98 +/- 0.84 0.006% * 0.3529% (0.65 0.02 0.02) = 0.000% HB3 TYR 31 - HA MET 1 12.51 +/- 1.95 0.032% * 0.0614% (0.11 0.02 0.02) = 0.000% QG PRO 37 - HA LYS+ 60 15.04 +/- 0.42 0.005% * 0.3323% (0.61 0.02 0.02) = 0.000% HB3 GLU- 16 - HA ASN 69 16.11 +/- 0.69 0.004% * 0.3739% (0.69 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA ASN 69 13.69 +/- 0.90 0.010% * 0.1382% (0.25 0.02 0.02) = 0.000% QG PRO 37 - HA MET 1 14.93 +/- 2.88 0.017% * 0.0578% (0.11 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA LYS+ 60 15.16 +/- 0.70 0.005% * 0.1752% (0.32 0.02 0.02) = 0.000% QB GLU- 6 - HA MET 1 13.72 +/- 0.79 0.009% * 0.0802% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA ASN 69 14.47 +/- 0.46 0.007% * 0.1010% (0.19 0.02 0.02) = 0.000% HB VAL 71 - HA LYS+ 60 18.99 +/- 0.46 0.001% * 0.4742% (0.87 0.02 0.02) = 0.000% QB GLU- 6 - HA LYS+ 60 19.74 +/- 0.78 0.001% * 0.4607% (0.85 0.02 0.02) = 0.000% T HB2 LYS+ 60 - HA ASN 69 22.72 +/- 0.65 0.000% * 0.3739% (0.69 0.02 0.02) = 0.000% QB GLU- 6 - HA ASN 69 23.72 +/- 0.52 0.000% * 0.3633% (0.67 0.02 0.02) = 0.000% QG PRO 37 - HA ASN 69 22.71 +/- 0.45 0.000% * 0.2620% (0.48 0.02 0.02) = 0.000% T HB3 TYR 31 - HA ASN 69 23.56 +/- 0.85 0.000% * 0.2783% (0.51 0.02 0.02) = 0.000% T HB2 LYS+ 60 - HA MET 1 24.21 +/- 3.51 0.000% * 0.0825% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA MET 1 24.51 +/- 2.71 0.000% * 0.0305% (0.06 0.02 0.02) = 0.000% HB VAL 71 - HA MET 1 31.97 +/- 2.26 0.000% * 0.0825% (0.15 0.02 0.02) = 0.000% HB3 GLU- 16 - HA MET 1 34.79 +/- 3.32 0.000% * 0.0825% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA MET 1 30.53 +/- 3.08 0.000% * 0.0223% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 421 (1.39, 4.48, 56.35 ppm): 15 chemical-shift based assignments, quality = 0.895, support = 4.0, residual support = 79.2: * O T HB3 LYS+ 60 - HA LYS+ 60 2.78 +/- 0.11 90.563% * 97.9503% (0.89 4.00 79.25) = 99.991% kept T QB ALA 2 - HA MET 1 4.08 +/- 0.15 9.369% * 0.0852% (0.16 0.02 6.17) = 0.009% T QB ALA 2 - HA LYS+ 60 16.94 +/- 2.73 0.003% * 0.4898% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 17 - HA LYS+ 60 12.56 +/- 1.14 0.013% * 0.0701% (0.13 0.02 0.02) = 0.000% HG13 ILE 38 - HA MET 1 14.51 +/- 3.40 0.023% * 0.0225% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 17 - HA ASN 69 13.33 +/- 0.69 0.008% * 0.0553% (0.10 0.02 0.02) = 0.000% HG2 ARG+ 88 - HA MET 1 12.86 +/- 2.09 0.018% * 0.0201% (0.04 0.02 0.02) = 0.000% T HB3 LYS+ 60 - HA ASN 69 21.26 +/- 0.49 0.000% * 0.3862% (0.71 0.02 0.02) = 0.000% HG13 ILE 38 - HA LYS+ 60 18.31 +/- 0.88 0.001% * 0.1291% (0.24 0.02 0.02) = 0.000% T QB ALA 2 - HA ASN 69 26.82 +/- 2.03 0.000% * 0.3862% (0.71 0.02 0.02) = 0.000% HG2 ARG+ 88 - HA LYS+ 60 22.73 +/- 1.11 0.000% * 0.1153% (0.21 0.02 0.02) = 0.000% T HB3 LYS+ 60 - HA MET 1 24.14 +/- 3.34 0.000% * 0.0852% (0.16 0.02 0.02) = 0.000% HG13 ILE 38 - HA ASN 69 24.29 +/- 0.87 0.000% * 0.1018% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 88 - HA ASN 69 27.52 +/- 2.75 0.000% * 0.0909% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 17 - HA MET 1 29.72 +/- 2.73 0.000% * 0.0122% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 422 (4.47, 1.92, 36.70 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.0, residual support = 79.2: * O T HA LYS+ 60 - HB2 LYS+ 60 2.91 +/- 0.10 96.997% * 97.2397% (0.95 4.00 79.25) = 99.989% kept HA VAL 61 - HB2 LYS+ 60 5.25 +/- 0.28 2.999% * 0.3461% (0.67 0.02 18.47) = 0.011% T HA TYR 31 - HB2 LYS+ 60 17.46 +/- 0.32 0.002% * 0.1891% (0.37 0.02 0.02) = 0.000% HA VAL 7 - HB2 LYS+ 60 19.99 +/- 0.91 0.001% * 0.4034% (0.78 0.02 0.02) = 0.000% T HA ASN 69 - HB2 LYS+ 60 22.72 +/- 0.65 0.000% * 0.4993% (0.97 0.02 0.02) = 0.000% T HA MET 1 - HB2 LYS+ 60 24.21 +/- 3.51 0.000% * 0.3259% (0.63 0.02 0.02) = 0.000% HA ASN 74 - HB2 LYS+ 60 26.42 +/- 0.73 0.000% * 0.5027% (0.98 0.02 0.02) = 0.000% HA ASN 100 - HB2 LYS+ 60 26.88 +/- 1.36 0.000% * 0.4938% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 423 (1.91, 1.92, 36.70 ppm): 1 diagonal assignment: * HB2 LYS+ 60 - HB2 LYS+ 60 (0.90) kept Peak 424 (1.39, 1.92, 36.70 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.0, residual support = 79.3: * O T HB3 LYS+ 60 - HB2 LYS+ 60 1.75 +/- 0.00 99.999% * 99.1857% (0.93 4.00 79.25) = 100.000% kept HG2 LYS+ 17 - HB2 LYS+ 60 12.52 +/- 1.40 0.001% * 0.0710% (0.13 0.02 0.02) = 0.000% QB ALA 2 - HB2 LYS+ 60 19.19 +/- 2.75 0.000% * 0.4959% (0.93 0.02 0.02) = 0.000% HG13 ILE 38 - HB2 LYS+ 60 20.34 +/- 0.92 0.000% * 0.1307% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 88 - HB2 LYS+ 60 25.41 +/- 1.13 0.000% * 0.1167% (0.22 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.47, 1.40, 36.70 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.0, residual support = 79.2: * O T HA LYS+ 60 - HB3 LYS+ 60 2.78 +/- 0.11 93.155% * 97.2397% (0.95 4.00 79.25) = 99.974% kept HA VAL 61 - HB3 LYS+ 60 4.31 +/- 0.15 6.841% * 0.3461% (0.67 0.02 18.47) = 0.026% HA VAL 7 - HB3 LYS+ 60 19.16 +/- 1.08 0.001% * 0.4034% (0.78 0.02 0.02) = 0.000% HA TYR 31 - HB3 LYS+ 60 16.87 +/- 0.40 0.002% * 0.1891% (0.37 0.02 0.02) = 0.000% T HA ASN 69 - HB3 LYS+ 60 21.26 +/- 0.49 0.000% * 0.4993% (0.97 0.02 0.02) = 0.000% T HA MET 1 - HB3 LYS+ 60 24.14 +/- 3.34 0.000% * 0.3259% (0.63 0.02 0.02) = 0.000% HA ASN 74 - HB3 LYS+ 60 24.92 +/- 0.77 0.000% * 0.5027% (0.98 0.02 0.02) = 0.000% HA ASN 100 - HB3 LYS+ 60 25.52 +/- 1.36 0.000% * 0.4938% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.91, 1.40, 36.70 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 4.0, residual support = 79.3: * O T HB2 LYS+ 60 - HB3 LYS+ 60 1.75 +/- 0.00 99.996% * 97.5343% (0.90 4.00 79.25) = 100.000% kept HB3 GLU- 16 - HB3 LYS+ 60 13.11 +/- 1.30 0.001% * 0.4877% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 17 - HB3 LYS+ 60 10.52 +/- 0.89 0.002% * 0.1317% (0.24 0.02 0.02) = 0.000% QG PRO 37 - HB3 LYS+ 60 16.03 +/- 0.39 0.000% * 0.3418% (0.63 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB3 LYS+ 60 14.73 +/- 0.65 0.000% * 0.1802% (0.33 0.02 0.02) = 0.000% HB3 TYR 31 - HB3 LYS+ 60 16.88 +/- 0.78 0.000% * 0.3629% (0.67 0.02 0.02) = 0.000% HB VAL 71 - HB3 LYS+ 60 17.86 +/- 0.67 0.000% * 0.4877% (0.90 0.02 0.02) = 0.000% QB GLU- 6 - HB3 LYS+ 60 21.38 +/- 0.94 0.000% * 0.4738% (0.88 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 427 (1.39, 1.40, 36.70 ppm): 1 diagonal assignment: * HB3 LYS+ 60 - HB3 LYS+ 60 (0.93) kept Peak 428 (4.45, 4.46, 62.22 ppm): 1 diagonal assignment: * HA VAL 61 - HA VAL 61 (0.90) kept Peak 429 (1.74, 4.46, 62.22 ppm): 10 chemical-shift based assignments, quality = 0.905, support = 3.3, residual support = 73.5: * O T HB VAL 61 - HA VAL 61 2.91 +/- 0.04 98.143% * 97.1340% (0.90 3.30 73.52) = 99.989% kept HB2 LYS+ 55 - HA VAL 61 5.81 +/- 0.25 1.609% * 0.6035% (0.93 0.02 28.64) = 0.010% HB3 PRO 25 - HA VAL 61 10.02 +/- 0.28 0.060% * 0.4633% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 55 - HA VAL 61 8.59 +/- 0.15 0.149% * 0.1117% (0.17 0.02 28.64) = 0.000% HB ILE 14 - HA VAL 61 13.52 +/- 0.71 0.010% * 0.5109% (0.78 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA VAL 61 12.66 +/- 0.84 0.016% * 0.1591% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA VAL 61 14.61 +/- 0.64 0.006% * 0.1774% (0.27 0.02 0.02) = 0.000% HG12 ILE 38 - HA VAL 61 14.79 +/- 0.52 0.006% * 0.1591% (0.24 0.02 0.02) = 0.000% HB ILE 95 - HA VAL 61 20.61 +/- 0.37 0.001% * 0.4633% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 48 - HA VAL 61 26.84 +/- 0.33 0.000% * 0.2176% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 430 (4.45, 1.75, 33.02 ppm): 10 chemical-shift based assignments, quality = 0.905, support = 3.3, residual support = 73.5: * O T HA VAL 61 - HB VAL 61 2.91 +/- 0.04 86.836% * 97.3874% (0.90 3.30 73.52) = 99.969% kept HA LYS+ 60 - HB VAL 61 3.98 +/- 0.08 13.111% * 0.1974% (0.30 0.02 18.47) = 0.031% HA TYR 31 - HB VAL 61 11.84 +/- 0.29 0.019% * 0.6340% (0.97 0.02 0.02) = 0.000% HB THR 64 - HB VAL 61 11.92 +/- 0.24 0.019% * 0.2868% (0.44 0.02 0.02) = 0.000% HA TRP 67 - HB VAL 61 14.25 +/- 0.62 0.007% * 0.0987% (0.15 0.02 0.02) = 0.000% HA VAL 7 - HB VAL 61 14.43 +/- 0.69 0.006% * 0.0987% (0.15 0.02 0.02) = 0.000% HA GLU- 6 - HB VAL 61 18.46 +/- 0.70 0.001% * 0.2868% (0.44 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 61 20.03 +/- 0.53 0.001% * 0.3366% (0.52 0.02 0.02) = 0.000% HA ASN 74 - HB VAL 61 23.15 +/- 0.60 0.000% * 0.3114% (0.48 0.02 0.02) = 0.000% HA ASN 100 - HB VAL 61 24.35 +/- 1.10 0.000% * 0.3622% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 431 (1.74, 1.75, 33.02 ppm): 1 diagonal assignment: * HB VAL 61 - HB VAL 61 (0.90) kept Peak 432 (5.26, 5.26, 55.51 ppm): 2 diagonal assignments: * HA PHE 62 - HA PHE 62 (0.90) kept HA ARG+ 90 - HA ARG+ 90 (0.12) Peak 433 (2.50, 5.26, 55.51 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 3.36, residual support = 22.2: * O T QB PHE 62 - HA PHE 62 2.29 +/- 0.04 79.242% * 77.7755% (0.90 3.60 23.75) = 93.406% kept O T HB2 ARG+ 90 - HA ARG+ 90 2.87 +/- 0.15 20.713% * 21.0043% (0.21 4.26 123.83) = 6.594% T HB3 ASP- 41 - HA ARG+ 90 8.25 +/- 0.48 0.039% * 0.0304% (0.06 0.02 0.02) = 0.000% HG2 GLU- 68 - HA PHE 62 13.68 +/- 0.42 0.002% * 0.2097% (0.44 0.02 0.02) = 0.000% T HB2 ARG+ 90 - HA PHE 62 15.62 +/- 0.44 0.001% * 0.4678% (0.98 0.02 0.02) = 0.000% T HB3 ASP- 41 - HA PHE 62 15.70 +/- 0.36 0.001% * 0.1444% (0.30 0.02 0.02) = 0.000% T QB PHE 62 - HA ARG+ 90 15.37 +/- 0.37 0.001% * 0.0909% (0.19 0.02 0.02) = 0.000% HB3 ASN 75 - HA PHE 62 18.56 +/- 0.50 0.000% * 0.1923% (0.40 0.02 0.02) = 0.000% HG2 GLU- 68 - HA ARG+ 90 21.30 +/- 0.27 0.000% * 0.0442% (0.09 0.02 0.02) = 0.000% HB3 ASN 75 - HA ARG+ 90 24.26 +/- 0.68 0.000% * 0.0405% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 434 (5.26, 2.51, 43.40 ppm): 10 chemical-shift based assignments, quality = 0.905, support = 3.6, residual support = 23.8: * O T HA PHE 62 - QB PHE 62 2.29 +/- 0.04 99.661% * 97.9733% (0.90 3.60 23.75) = 100.000% kept HA THR 39 - HB3 ASP- 41 7.75 +/- 0.35 0.070% * 0.1255% (0.21 0.02 0.02) = 0.000% HA TYR 93 - HB3 ASP- 41 7.18 +/- 0.24 0.107% * 0.0770% (0.13 0.02 0.02) = 0.000% HA VAL 52 - HB3 ASP- 41 7.34 +/- 0.34 0.095% * 0.0770% (0.13 0.02 0.02) = 0.000% HA VAL 52 - QB PHE 62 10.14 +/- 0.28 0.013% * 0.3336% (0.55 0.02 0.02) = 0.000% T HA ARG+ 90 - HB3 ASP- 41 8.25 +/- 0.48 0.049% * 0.0770% (0.13 0.02 0.02) = 0.000% HA THR 39 - QB PHE 62 14.30 +/- 0.37 0.002% * 0.5440% (0.90 0.02 0.02) = 0.000% T HA ARG+ 90 - QB PHE 62 15.37 +/- 0.37 0.001% * 0.3336% (0.55 0.02 0.02) = 0.000% HA TYR 93 - QB PHE 62 15.70 +/- 0.22 0.001% * 0.3336% (0.55 0.02 0.02) = 0.000% T HA PHE 62 - HB3 ASP- 41 15.70 +/- 0.36 0.001% * 0.1255% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 435 (2.50, 2.51, 43.40 ppm): 2 diagonal assignments: * QB PHE 62 - QB PHE 62 (0.90) kept HB3 ASP- 41 - HB3 ASP- 41 (0.07) Peak 436 (5.00, 5.01, 54.35 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (0.90) kept Peak 437 (1.43, 5.01, 54.35 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 5.62, residual support = 163.9: * O T HB2 LEU 63 - HA LEU 63 2.91 +/- 0.07 99.842% * 99.1804% (0.90 5.62 163.93) = 100.000% kept HB3 GLU- 23 - HA LEU 63 8.75 +/- 0.23 0.139% * 0.0756% (0.19 0.02 5.87) = 0.000% HG13 ILE 38 - HA LEU 63 14.83 +/- 0.96 0.006% * 0.2318% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 72 - HA LEU 63 13.57 +/- 0.26 0.010% * 0.1434% (0.37 0.02 0.02) = 0.000% HB3 ASN 74 - HA LEU 63 16.38 +/- 0.71 0.003% * 0.3688% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 438 (5.00, 1.44, 40.44 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 5.62, residual support = 163.9: * O T HA LEU 63 - HB2 LEU 63 2.91 +/- 0.07 99.956% * 99.6077% (0.91 5.62 163.93) = 100.000% kept HA VAL 94 - HB2 LEU 63 10.93 +/- 0.30 0.036% * 0.1440% (0.37 0.02 0.02) = 0.000% HA PHE 9 - HB2 LEU 63 14.27 +/- 0.33 0.007% * 0.2483% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 439 (1.43, 1.44, 40.44 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (0.91) kept Peak 440 (4.77, 4.78, 59.40 ppm): 1 diagonal assignment: * HA THR 64 - HA THR 64 (0.91) kept Peak 441 (4.43, 4.78, 59.40 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 2.93, residual support = 18.0: * O T HB THR 64 - HA THR 64 2.42 +/- 0.02 99.898% * 97.7544% (0.91 2.93 18.02) = 100.000% kept HA TRP 67 - HA THR 64 8.26 +/- 0.25 0.065% * 0.6372% (0.87 0.02 0.02) = 0.000% HA VAL 61 - HA THR 64 9.09 +/- 0.29 0.037% * 0.1065% (0.15 0.02 0.02) = 0.000% HA TYR 31 - HA THR 64 18.06 +/- 0.34 0.001% * 0.2591% (0.36 0.02 0.02) = 0.000% HA GLU- 6 - HA THR 64 23.89 +/- 0.51 0.000% * 0.6662% (0.91 0.02 0.02) = 0.000% HA1 GLY 98 - HA THR 64 27.12 +/- 0.27 0.000% * 0.5766% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 442 (4.77, 4.44, 69.13 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 2.93, residual support = 18.0: * O T HA THR 64 - HB THR 64 2.42 +/- 0.02 99.820% * 99.6075% (0.91 2.93 18.02) = 100.000% kept HA LYS+ 55 - HB THR 64 7.01 +/- 0.40 0.180% * 0.2171% (0.29 0.02 33.93) = 0.000% HA ILE 85 - HB THR 64 20.89 +/- 0.59 0.000% * 0.1754% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.43, 4.44, 69.13 ppm): 1 diagonal assignment: * HB THR 64 - HB THR 64 (0.91) kept Peak 444 (3.87, 3.88, 65.70 ppm): 1 diagonal assignment: * HA VAL 65 - HA VAL 65 (0.89) kept Peak 445 (1.96, 3.88, 65.70 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 3.62, residual support = 62.2: * O HB VAL 65 - HA VAL 65 2.84 +/- 0.28 75.748% * 99.0086% (0.96 3.62 62.23) = 99.959% kept HB2 LYS+ 20 - HA VAL 65 3.79 +/- 1.07 24.003% * 0.1262% (0.22 0.02 0.02) = 0.040% HB3 ARG+ 53 - HA VAL 65 7.78 +/- 0.93 0.244% * 0.0875% (0.15 0.02 0.02) = 0.000% HB3 GLU- 77 - HA VAL 65 15.69 +/- 0.46 0.003% * 0.2542% (0.44 0.02 0.02) = 0.000% HB3 GLN 83 - HA VAL 65 19.26 +/- 0.42 0.001% * 0.5234% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 446 (3.87, 1.97, 32.24 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 3.62, residual support = 62.2: * O T HA VAL 65 - HB VAL 65 2.84 +/- 0.28 99.824% * 98.6815% (0.87 3.62 62.23) = 99.999% kept T HB2 SER 21 - HB VAL 65 8.34 +/- 0.95 0.174% * 0.4416% (0.70 0.02 0.02) = 0.001% QD PRO 12 - HB VAL 65 17.51 +/- 0.73 0.002% * 0.5080% (0.81 0.02 0.02) = 0.000% HA MET 101 - HB VAL 65 24.70 +/- 0.77 0.000% * 0.3689% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.96, 1.97, 32.24 ppm): 1 diagonal assignment: * HB VAL 65 - HB VAL 65 (0.93) kept Peak 448 (5.06, 5.07, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 66 - HA1 GLY 66 (0.91) kept Peak 449 (4.02, 5.07, 45.70 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 2.21, residual support = 8.66: * O T HA2 GLY 66 - HA1 GLY 66 1.75 +/- 0.00 99.998% * 97.0118% (0.91 2.21 8.66) = 100.000% kept HA LYS+ 72 - HA1 GLY 66 11.31 +/- 0.52 0.001% * 0.1623% (0.17 0.02 0.02) = 0.000% HB2 SER 46 - HA1 GLY 66 15.23 +/- 1.05 0.000% * 0.7739% (0.81 0.02 0.02) = 0.000% HA SER 15 - HA1 GLY 66 14.45 +/- 0.59 0.000% * 0.1254% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HA1 GLY 66 22.38 +/- 0.82 0.000% * 0.8037% (0.84 0.02 0.02) = 0.000% HA2 GLY 98 - HA1 GLY 66 24.05 +/- 0.45 0.000% * 0.7419% (0.77 0.02 0.02) = 0.000% T HA1 GLY 5 - HA1 GLY 66 26.81 +/- 1.36 0.000% * 0.3809% (0.40 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 450 (5.06, 4.03, 45.70 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 2.21, residual support = 8.66: * O T HA1 GLY 66 - HA2 GLY 66 1.75 +/- 0.00 100.000% * 97.9634% (0.91 2.21 8.66) = 100.000% kept HA LYS+ 56 - HA2 GLY 66 15.82 +/- 0.75 0.000% * 0.8391% (0.87 0.02 0.02) = 0.000% HA LYS+ 80 - HA2 GLY 66 20.26 +/- 0.41 0.000% * 0.9357% (0.97 0.02 0.02) = 0.000% HA LYS+ 56 - HA1 GLY 5 23.60 +/- 1.29 0.000% * 0.0826% (0.09 0.02 0.02) = 0.000% HA LYS+ 80 - HA1 GLY 5 26.55 +/- 0.99 0.000% * 0.0921% (0.09 0.02 0.02) = 0.000% T HA1 GLY 66 - HA1 GLY 5 26.81 +/- 1.36 0.000% * 0.0871% (0.09 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.02, 4.03, 45.70 ppm): 2 diagonal assignments: * HA2 GLY 66 - HA2 GLY 66 (0.91) kept HA1 GLY 5 - HA1 GLY 5 (0.04) Peak 452 (4.42, 4.43, 60.13 ppm): 1 diagonal assignment: * HA TRP 67 - HA TRP 67 (0.91) kept Peak 453 (3.43, 4.43, 60.13 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 3.6, residual support = 75.1: * O T HB2 TRP 67 - HA TRP 67 2.67 +/- 0.36 97.165% * 98.8368% (0.91 3.60 75.16) = 99.983% kept HB2 TRP 50 - HA TRP 67 4.95 +/- 0.39 2.817% * 0.5694% (0.95 0.02 0.02) = 0.017% HA ILE 24 - HA TRP 67 12.30 +/- 0.51 0.014% * 0.3758% (0.62 0.02 0.02) = 0.000% HD2 ARG+ 90 - HA TRP 67 15.35 +/- 1.37 0.004% * 0.2180% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 454 (3.10, 4.43, 60.13 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 4.31, residual support = 75.2: * O T HB3 TRP 67 - HA TRP 67 2.52 +/- 0.31 99.838% * 99.5894% (0.91 4.31 75.16) = 100.000% kept HB2 PHE 92 - HA TRP 67 7.63 +/- 0.33 0.158% * 0.0753% (0.15 0.02 0.02) = 0.000% HB2 PHE 9 - HA TRP 67 14.59 +/- 0.46 0.003% * 0.3353% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 455 (4.42, 3.44, 30.06 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 3.6, residual support = 75.2: * O T HA TRP 67 - HB2 TRP 67 2.67 +/- 0.36 99.648% * 98.7211% (0.91 3.60 75.16) = 99.999% kept HB THR 64 - HB2 TRP 67 7.65 +/- 0.77 0.351% * 0.3519% (0.59 0.02 0.02) = 0.001% HA1 GLY 98 - HB2 TRP 67 21.53 +/- 0.68 0.000% * 0.5751% (0.96 0.02 0.02) = 0.000% HA GLU- 6 - HB2 TRP 67 20.61 +/- 0.94 0.001% * 0.3519% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (3.43, 3.44, 30.06 ppm): 1 diagonal assignment: * HB2 TRP 67 - HB2 TRP 67 (0.91) kept Peak 457 (3.10, 3.44, 30.06 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 4.26, residual support = 75.2: * O T HB3 TRP 67 - HB2 TRP 67 1.75 +/- 0.00 99.984% * 99.5847% (0.91 4.26 75.16) = 100.000% kept HB2 PHE 92 - HB2 TRP 67 7.95 +/- 0.97 0.016% * 0.0762% (0.15 0.02 0.02) = 0.000% HB2 PHE 9 - HB2 TRP 67 13.64 +/- 0.79 0.000% * 0.3391% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.42, 3.11, 30.06 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 4.31, residual support = 75.2: * O T HA TRP 67 - HB3 TRP 67 2.52 +/- 0.31 99.797% * 98.9311% (0.91 4.31 75.16) = 99.999% kept HB THR 64 - HB3 TRP 67 7.80 +/- 0.53 0.203% * 0.2941% (0.59 0.02 0.02) = 0.001% HA1 GLY 98 - HB3 TRP 67 21.39 +/- 0.51 0.000% * 0.4806% (0.96 0.02 0.02) = 0.000% HA GLU- 6 - HB3 TRP 67 20.21 +/- 0.91 0.000% * 0.2941% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 459 (3.43, 3.11, 30.06 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 4.26, residual support = 75.2: * O T HB2 TRP 67 - HB3 TRP 67 1.75 +/- 0.00 99.972% * 99.0171% (0.91 4.26 75.16) = 100.000% kept HB2 TRP 50 - HB3 TRP 67 7.07 +/- 0.38 0.025% * 0.4811% (0.95 0.02 0.02) = 0.000% HA ILE 24 - HB3 TRP 67 10.31 +/- 0.49 0.003% * 0.3175% (0.62 0.02 0.02) = 0.000% HD2 ARG+ 90 - HB3 TRP 67 14.43 +/- 1.40 0.000% * 0.1842% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 460 (3.10, 3.11, 30.06 ppm): 1 diagonal assignment: * HB3 TRP 67 - HB3 TRP 67 (0.91) kept Peak 461 (3.84, 3.84, 59.27 ppm): 1 diagonal assignment: * HA GLU- 68 - HA GLU- 68 (1.00) kept Peak 462 (2.18, 3.84, 59.27 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.52, residual support = 53.4: * O T QB GLU- 68 - HA GLU- 68 2.17 +/- 0.01 99.924% * 97.8776% (0.92 4.52 53.40) = 100.000% kept HB2 LEU 42 - HA GLU- 68 8.93 +/- 0.34 0.021% * 0.4441% (0.95 0.02 0.02) = 0.000% QG GLU- 77 - HA GLU- 68 8.18 +/- 0.50 0.039% * 0.2285% (0.49 0.02 0.02) = 0.000% HB2 GLU- 77 - HA GLU- 68 11.07 +/- 0.40 0.006% * 0.3409% (0.73 0.02 0.02) = 0.000% HB2 LEU 82 - HA GLU- 68 10.65 +/- 0.51 0.008% * 0.1171% (0.25 0.02 0.02) = 0.000% HB2 PHE 84 - HA GLU- 68 14.54 +/- 0.68 0.001% * 0.2658% (0.57 0.02 0.02) = 0.000% HB2 MET 101 - HA GLU- 68 16.61 +/- 1.82 0.001% * 0.3037% (0.65 0.02 0.02) = 0.000% QG GLU- 6 - HA GLU- 68 21.67 +/- 0.79 0.000% * 0.3588% (0.76 0.02 0.02) = 0.000% HB2 GLU- 59 - HA GLU- 68 22.95 +/- 0.42 0.000% * 0.0635% (0.14 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 463 (3.84, 2.19, 29.08 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.52, residual support = 53.4: * O T HA GLU- 68 - QB GLU- 68 2.17 +/- 0.01 99.749% * 99.2873% (0.99 4.52 53.40) = 100.000% kept HB3 SER 21 - QB GLU- 68 5.96 +/- 0.37 0.250% * 0.0770% (0.17 0.02 0.99) = 0.000% HA MET 101 - QB GLU- 68 16.42 +/- 0.57 0.001% * 0.1971% (0.44 0.02 0.02) = 0.000% HA2 GLY 27 - QB GLU- 68 20.93 +/- 0.26 0.000% * 0.4386% (0.99 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 464 (2.18, 2.19, 29.08 ppm): 1 diagonal assignment: * QB GLU- 68 - QB GLU- 68 (0.91) kept Peak 465 (4.47, 4.47, 56.30 ppm): 3 diagonal assignments: * HA ASN 69 - HA ASN 69 (0.91) kept HA LYS+ 60 - HA LYS+ 60 (0.78) HA MET 1 - HA MET 1 (0.08) Peak 466 (3.19, 4.47, 56.30 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.0, residual support = 108.7: * O T HB2 ASN 69 - HA ASN 69 2.94 +/- 0.20 99.917% * 98.2505% (0.87 5.00 108.74) = 100.000% kept T HB3 SER 18 - HA ASN 69 10.63 +/- 0.85 0.060% * 0.3409% (0.76 0.02 0.02) = 0.000% T HB3 SER 18 - HA LYS+ 60 16.46 +/- 1.01 0.004% * 0.3510% (0.78 0.02 0.02) = 0.000% HD3 ARG+ 90 - HA LYS+ 60 16.05 +/- 0.91 0.004% * 0.2306% (0.51 0.02 0.02) = 0.000% HD3 ARG+ 90 - HA MET 1 14.75 +/- 2.85 0.013% * 0.0464% (0.10 0.02 0.02) = 0.000% T HB2 ASN 69 - HA LYS+ 60 22.10 +/- 0.95 0.001% * 0.4046% (0.90 0.02 0.02) = 0.000% HD3 ARG+ 90 - HA ASN 69 21.29 +/- 1.18 0.001% * 0.2240% (0.50 0.02 0.02) = 0.000% T HB2 ASN 69 - HA MET 1 32.94 +/- 2.76 0.000% * 0.0814% (0.18 0.02 0.02) = 0.000% T HB3 SER 18 - HA MET 1 32.03 +/- 2.67 0.000% * 0.0706% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.00, 4.47, 56.30 ppm): 21 chemical-shift based assignments, quality = 0.873, support = 5.31, residual support = 108.7: * O HB3 ASN 69 - HA ASN 69 2.72 +/- 0.20 72.231% * 96.2612% (0.87 5.31 108.74) = 99.944% kept HE2 LYS+ 60 - HA LYS+ 60 3.49 +/- 0.69 26.747% * 0.1378% (0.33 0.02 79.25) = 0.053% QE LYS+ 72 - HA ASN 69 5.66 +/- 0.33 0.933% * 0.1760% (0.42 0.02 20.52) = 0.002% QE LYS+ 20 - HA ASN 69 9.43 +/- 0.57 0.047% * 0.3713% (0.89 0.02 0.02) = 0.000% QE LYS+ 11 - HA LYS+ 60 10.52 +/- 0.87 0.025% * 0.1517% (0.37 0.02 0.02) = 0.000% QE LYS+ 20 - HA LYS+ 60 12.89 +/- 0.58 0.006% * 0.3822% (0.92 0.02 0.02) = 0.000% QE LYS+ 11 - HA ASN 69 15.59 +/- 0.90 0.002% * 0.1473% (0.36 0.02 0.02) = 0.000% HA ARG+ 88 - HA MET 1 13.98 +/- 1.59 0.005% * 0.0526% (0.13 0.02 0.02) = 0.000% HB2 TYR 97 - HA ASN 69 19.57 +/- 0.37 0.001% * 0.3890% (0.94 0.02 0.02) = 0.000% QE LYS+ 72 - HA LYS+ 60 19.39 +/- 0.51 0.001% * 0.1812% (0.44 0.02 0.02) = 0.000% HA ARG+ 88 - HA LYS+ 60 21.14 +/- 1.28 0.000% * 0.2614% (0.63 0.02 0.02) = 0.000% HB2 TYR 97 - HA LYS+ 60 22.45 +/- 0.66 0.000% * 0.4005% (0.97 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 60 23.04 +/- 0.49 0.000% * 0.3730% (0.90 0.02 0.02) = 0.000% HA ARG+ 88 - HA ASN 69 25.06 +/- 0.80 0.000% * 0.2539% (0.61 0.02 0.02) = 0.000% HE2 LYS+ 60 - HA ASN 69 22.97 +/- 1.90 0.000% * 0.1339% (0.32 0.02 0.02) = 0.000% QE LYS+ 11 - HA MET 1 19.82 +/- 2.32 0.001% * 0.0305% (0.07 0.02 0.02) = 0.000% HE2 LYS+ 60 - HA MET 1 22.55 +/- 3.91 0.000% * 0.0277% (0.07 0.02 0.02) = 0.000% QE LYS+ 20 - HA MET 1 28.02 +/- 2.35 0.000% * 0.0769% (0.19 0.02 0.02) = 0.000% HB2 TYR 97 - HA MET 1 30.01 +/- 1.95 0.000% * 0.0806% (0.19 0.02 0.02) = 0.000% HB3 ASN 69 - HA MET 1 33.72 +/- 2.91 0.000% * 0.0750% (0.18 0.02 0.02) = 0.000% QE LYS+ 72 - HA MET 1 32.06 +/- 2.21 0.000% * 0.0364% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.47, 3.20, 38.25 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 5.0, residual support = 108.7: * O T HA ASN 69 - HB2 ASN 69 2.94 +/- 0.20 99.958% * 97.8872% (0.95 5.00 108.74) = 100.000% kept HA ASN 74 - HB2 ASN 69 11.09 +/- 0.28 0.036% * 0.3838% (0.93 0.02 0.02) = 0.000% HA ASN 100 - HB2 ASN 69 17.63 +/- 0.27 0.002% * 0.3977% (0.96 0.02 0.02) = 0.000% HA VAL 61 - HB2 ASN 69 18.65 +/- 0.96 0.002% * 0.3639% (0.88 0.02 0.02) = 0.000% T HA LYS+ 60 - HB2 ASN 69 22.10 +/- 0.95 0.001% * 0.3249% (0.78 0.02 0.02) = 0.000% HA TYR 31 - HB2 ASN 69 22.89 +/- 1.03 0.001% * 0.2461% (0.59 0.02 0.02) = 0.000% HA VAL 7 - HB2 ASN 69 23.07 +/- 1.00 0.000% * 0.2297% (0.55 0.02 0.02) = 0.000% T HA MET 1 - HB2 ASN 69 32.94 +/- 2.76 0.000% * 0.1668% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 469 (3.19, 3.20, 38.25 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (0.90) kept Peak 470 (3.00, 3.20, 38.25 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 5.31, residual support = 108.7: * O HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.982% * 98.4946% (0.90 5.31 108.74) = 100.000% kept QE LYS+ 72 - HB2 ASN 69 7.81 +/- 0.27 0.013% * 0.1800% (0.44 0.02 20.52) = 0.000% QE LYS+ 20 - HB2 ASN 69 9.71 +/- 1.10 0.005% * 0.3799% (0.93 0.02 0.02) = 0.000% QE LYS+ 11 - HB2 ASN 69 15.29 +/- 0.94 0.000% * 0.1507% (0.37 0.02 0.02) = 0.000% HB2 TYR 97 - HB2 ASN 69 20.05 +/- 0.47 0.000% * 0.3980% (0.97 0.02 0.02) = 0.000% HA ARG+ 88 - HB2 ASN 69 23.15 +/- 1.21 0.000% * 0.2598% (0.63 0.02 0.02) = 0.000% HE2 LYS+ 60 - HB2 ASN 69 22.72 +/- 2.07 0.000% * 0.1370% (0.33 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 471 (4.47, 3.01, 38.25 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 5.31, residual support = 108.7: * O T HA ASN 69 - HB3 ASN 69 2.72 +/- 0.20 99.968% * 98.0095% (0.95 5.31 108.74) = 100.000% kept HA ASN 74 - HB3 ASN 69 10.72 +/- 0.36 0.029% * 0.3616% (0.93 0.02 0.02) = 0.000% HA ASN 100 - HB3 ASN 69 17.48 +/- 0.32 0.002% * 0.3747% (0.96 0.02 0.02) = 0.000% HA VAL 61 - HB3 ASN 69 19.63 +/- 0.49 0.001% * 0.3428% (0.88 0.02 0.02) = 0.000% T HA LYS+ 60 - HB3 ASN 69 23.04 +/- 0.49 0.000% * 0.3061% (0.78 0.02 0.02) = 0.000% HA TYR 31 - HB3 ASN 69 23.72 +/- 0.83 0.000% * 0.2318% (0.59 0.02 0.02) = 0.000% HA VAL 7 - HB3 ASN 69 23.72 +/- 0.89 0.000% * 0.2164% (0.55 0.02 0.02) = 0.000% T HA MET 1 - HB3 ASN 69 33.72 +/- 2.91 0.000% * 0.1571% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 472 (3.19, 3.01, 38.25 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 5.31, residual support = 108.7: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.999% * 99.4619% (0.90 5.31 108.74) = 100.000% kept HB3 SER 18 - HB3 ASN 69 12.45 +/- 0.78 0.001% * 0.3247% (0.78 0.02 0.02) = 0.000% HD3 ARG+ 90 - HB3 ASN 69 19.96 +/- 1.10 0.000% * 0.2134% (0.52 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 473 (3.00, 3.01, 38.25 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (0.90) kept Peak 474 (2.42, 2.43, 62.31 ppm): 1 diagonal assignment: * HA PHE 70 - HA PHE 70 (0.91) kept Peak 475 (1.87, 2.43, 62.31 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 2.19, residual support = 21.9: * O T QB PHE 70 - HA PHE 70 2.41 +/- 0.09 98.665% * 95.6270% (0.91 2.19 21.91) = 99.992% kept QB LYS+ 72 - HA PHE 70 4.98 +/- 0.17 1.321% * 0.5742% (0.60 0.02 5.96) = 0.008% QB LYS+ 80 - HA PHE 70 12.43 +/- 0.57 0.006% * 0.6874% (0.72 0.02 0.02) = 0.000% QB MET 54 - HA PHE 70 13.20 +/- 0.37 0.004% * 0.4608% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA PHE 70 15.40 +/- 0.66 0.002% * 0.4244% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 11 - HA PHE 70 15.24 +/- 1.22 0.002% * 0.3229% (0.34 0.02 0.02) = 0.000% HB VAL 7 - HA PHE 70 19.50 +/- 0.59 0.000% * 0.7580% (0.79 0.02 0.02) = 0.000% HG3 PRO 33 - HA PHE 70 17.89 +/- 0.40 0.001% * 0.1658% (0.17 0.02 0.02) = 0.000% HB3 PRO 33 - HA PHE 70 20.37 +/- 0.46 0.000% * 0.2922% (0.31 0.02 0.02) = 0.000% HB3 GLU- 59 - HA PHE 70 27.63 +/- 0.60 0.000% * 0.6874% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 476 (2.42, 1.88, 38.70 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 2.19, residual support = 21.9: * O T HA PHE 70 - QB PHE 70 2.41 +/- 0.09 99.999% * 99.0219% (0.90 2.19 21.91) = 100.000% kept HB2 PRO 37 - QB PHE 70 18.44 +/- 0.38 0.001% * 0.9781% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 477 (1.87, 1.88, 38.70 ppm): 1 diagonal assignment: * QB PHE 70 - QB PHE 70 (0.90) kept Peak 481 (1.90, 1.91, 32.15 ppm): 1 diagonal assignment: * HB VAL 71 - HB VAL 71 (0.90) kept Peak 482 (3.98, 3.99, 59.09 ppm): 1 diagonal assignment: * HA LYS+ 72 - HA LYS+ 72 (0.89) kept Peak 483 (1.85, 3.99, 59.09 ppm): 10 chemical-shift based assignments, quality = 0.889, support = 4.76, residual support = 75.6: * O T QB LYS+ 72 - HA LYS+ 72 2.37 +/- 0.05 99.825% * 97.3616% (0.89 4.76 75.59) = 100.000% kept QB PHE 70 - HA LYS+ 72 6.87 +/- 0.13 0.170% * 0.0798% (0.17 0.02 5.96) = 0.000% HB3 LYS+ 11 - HA LYS+ 72 15.52 +/- 0.86 0.001% * 0.4559% (0.99 0.02 0.02) = 0.000% QB MET 54 - HA LYS+ 72 15.96 +/- 0.48 0.001% * 0.4400% (0.96 0.02 0.02) = 0.000% QE MET 10 - HA LYS+ 72 16.59 +/- 1.07 0.001% * 0.2044% (0.44 0.02 0.02) = 0.000% HB ILE 24 - HA LYS+ 72 18.99 +/- 0.34 0.000% * 0.2044% (0.44 0.02 0.02) = 0.000% HG3 PRO 33 - HA LYS+ 72 21.63 +/- 0.29 0.000% * 0.4209% (0.91 0.02 0.02) = 0.000% HB3 PRO 33 - HA LYS+ 72 24.23 +/- 0.36 0.000% * 0.4549% (0.99 0.02 0.02) = 0.000% HD3 PRO 25 - HA LYS+ 72 20.12 +/- 0.45 0.000% * 0.1015% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 90 - HA LYS+ 72 24.21 +/- 0.30 0.000% * 0.2765% (0.60 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.98, 1.85, 32.67 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 4.76, residual support = 75.6: * O T HA LYS+ 72 - QB LYS+ 72 2.37 +/- 0.05 99.960% * 99.0845% (0.89 4.76 75.59) = 100.000% kept HA SER 15 - QB LYS+ 72 9.20 +/- 0.57 0.033% * 0.4389% (0.94 0.02 0.02) = 0.000% HB2 SER 46 - QB LYS+ 72 11.77 +/- 0.56 0.007% * 0.1033% (0.22 0.02 0.02) = 0.000% HA1 GLY 5 - QB LYS+ 72 28.58 +/- 0.80 0.000% * 0.2814% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - QB LYS+ 72 25.98 +/- 0.48 0.000% * 0.0918% (0.20 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 485 (1.85, 1.85, 32.67 ppm): 1 diagonal assignment: * QB LYS+ 72 - QB LYS+ 72 (0.89) kept Peak 486 (4.31, 4.32, 56.96 ppm): 1 diagonal assignment: * HA ASP- 73 - HA ASP- 73 (0.90) kept Peak 487 (2.77, 4.32, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.07, residual support = 20.3: * O T HB2 ASP- 73 - HA ASP- 73 2.72 +/- 0.07 99.991% * 98.1647% (0.95 2.07 20.34) = 100.000% kept HB3 TYR 93 - HA ASP- 73 15.53 +/- 0.62 0.003% * 0.4778% (0.48 0.02 0.02) = 0.000% HB3 PHE 92 - HA ASP- 73 14.39 +/- 0.30 0.005% * 0.2448% (0.24 0.02 0.02) = 0.000% HB2 TYR 81 - HA ASP- 73 17.13 +/- 0.37 0.002% * 0.6350% (0.63 0.02 0.02) = 0.000% T HB3 PHE 28 - HA ASP- 73 24.21 +/- 0.46 0.000% * 0.4778% (0.48 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 2.78, 41.08 ppm): 18 chemical-shift based assignments, quality = 0.743, support = 1.76, residual support = 17.3: * O T HA ASP- 73 - HB2 ASP- 73 2.72 +/- 0.07 31.311% * 83.9619% (0.87 2.07 20.34) = 85.133% kept O HA PHE 28 - HB3 PHE 28 2.48 +/- 0.10 53.026% * 6.8666% (0.05 2.96 55.86) = 11.791% O T HA PHE 28 - HB2 PHE 28 3.04 +/- 0.06 15.633% * 6.0766% (0.04 2.96 55.86) = 3.076% HB THR 4 - HB3 PHE 28 12.74 +/- 3.01 0.010% * 0.0712% (0.08 0.02 0.02) = 0.000% HA ALA 2 - HB3 PHE 28 12.77 +/- 2.04 0.005% * 0.0899% (0.10 0.02 0.02) = 0.000% HB THR 4 - HB2 PHE 28 14.18 +/- 3.14 0.004% * 0.0630% (0.07 0.02 0.02) = 0.000% HA ALA 2 - HB2 PHE 28 13.88 +/- 2.27 0.003% * 0.0795% (0.09 0.02 0.02) = 0.000% HA THR 4 - HB3 PHE 28 13.14 +/- 1.40 0.003% * 0.0504% (0.05 0.02 0.02) = 0.000% HA THR 4 - HB2 PHE 28 14.62 +/- 1.54 0.002% * 0.0446% (0.05 0.02 0.02) = 0.000% HA ILE 38 - HB3 PHE 28 15.07 +/- 0.88 0.001% * 0.0320% (0.03 0.02 0.02) = 0.000% HA ILE 38 - HB2 PHE 28 15.73 +/- 0.68 0.001% * 0.0283% (0.03 0.02 0.02) = 0.000% T HA PHE 28 - HB2 ASP- 73 24.33 +/- 0.54 0.000% * 0.3935% (0.42 0.02 0.02) = 0.000% HA ILE 38 - HB2 ASP- 73 24.02 +/- 0.35 0.000% * 0.2709% (0.29 0.02 0.02) = 0.000% HB THR 4 - HB2 ASP- 73 30.58 +/- 1.99 0.000% * 0.6029% (0.65 0.02 0.02) = 0.000% HA ALA 2 - HB2 ASP- 73 32.35 +/- 1.84 0.000% * 0.7613% (0.82 0.02 0.02) = 0.000% HA THR 4 - HB2 ASP- 73 30.38 +/- 1.28 0.000% * 0.4272% (0.46 0.02 0.02) = 0.000% T HA ASP- 73 - HB3 PHE 28 24.21 +/- 0.46 0.000% * 0.0956% (0.10 0.02 0.02) = 0.000% HA ASP- 73 - HB2 PHE 28 24.10 +/- 0.45 0.000% * 0.0846% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 489 (2.77, 2.78, 41.08 ppm): 2 diagonal assignments: * HB2 ASP- 73 - HB2 ASP- 73 (0.91) kept HB3 PHE 28 - HB3 PHE 28 (0.05) Peak 490 (4.46, 4.47, 53.43 ppm): 2 diagonal assignments: * HA ASN 74 - HA ASN 74 (0.90) kept HA ASN 100 - HA ASN 100 (0.87) Peak 491 (2.12, 4.47, 53.43 ppm): 12 chemical-shift based assignments, quality = 0.879, support = 2.51, residual support = 40.7: * O T HB2 ASN 74 - HA ASN 74 3.00 +/- 0.11 92.715% * 93.2701% (0.88 2.51 40.72) = 99.936% kept T HB3 MET 101 - HA ASN 74 8.94 +/- 2.11 3.703% * 0.8005% (0.95 0.02 0.02) = 0.034% T HB3 MET 101 - HA ASN 100 5.45 +/- 0.53 3.214% * 0.7351% (0.87 0.02 1.00) = 0.027% T HB2 ASN 74 - HA ASN 100 7.83 +/- 0.67 0.330% * 0.6832% (0.81 0.02 0.02) = 0.003% QB MET 10 - HA ASN 100 12.47 +/- 0.89 0.020% * 0.7550% (0.89 0.02 0.02) = 0.000% QB MET 10 - HA ASN 74 14.58 +/- 0.45 0.007% * 0.8221% (0.97 0.02 0.02) = 0.000% HB ILE 85 - HA ASN 74 15.77 +/- 0.52 0.005% * 0.7846% (0.93 0.02 0.02) = 0.000% HB ILE 85 - HA ASN 100 17.01 +/- 0.73 0.003% * 0.7206% (0.85 0.02 0.02) = 0.000% QG GLN 8 - HA ASN 74 18.57 +/- 0.74 0.002% * 0.4037% (0.48 0.02 0.02) = 0.000% QG GLN 8 - HA ASN 100 18.61 +/- 0.60 0.002% * 0.3708% (0.44 0.02 0.02) = 0.000% T HB2 MET 1 - HA ASN 74 35.68 +/- 2.24 0.000% * 0.3410% (0.40 0.02 0.02) = 0.000% T HB2 MET 1 - HA ASN 100 36.76 +/- 2.55 0.000% * 0.3132% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 492 (4.46, 2.13, 39.10 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 2.51, residual support = 40.7: * O T HA ASN 74 - HB2 ASN 74 3.00 +/- 0.11 99.550% * 95.7426% (0.91 2.51 40.72) = 99.996% kept T HA ASN 100 - HB2 ASN 74 7.83 +/- 0.67 0.347% * 0.7983% (0.96 0.02 0.02) = 0.003% HA ASN 69 - HB2 ASN 74 9.61 +/- 0.50 0.100% * 0.7825% (0.94 0.02 0.02) = 0.001% HA VAL 61 - HB2 ASN 74 21.07 +/- 0.54 0.001% * 0.7636% (0.91 0.02 0.02) = 0.000% HA VAL 7 - HB2 ASN 74 20.35 +/- 0.57 0.001% * 0.4352% (0.52 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 ASN 74 22.92 +/- 0.58 0.001% * 0.6322% (0.76 0.02 0.02) = 0.000% HA TYR 31 - HB2 ASN 74 23.69 +/- 0.76 0.000% * 0.5351% (0.64 0.02 0.02) = 0.000% HA MET 1 - HB2 ASN 74 32.68 +/- 2.05 0.000% * 0.3105% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 493 (2.12, 2.13, 39.10 ppm): 1 diagonal assignment: * HB2 ASN 74 - HB2 ASN 74 (0.89) kept Peak 494 (4.24, 4.25, 54.11 ppm): 1 diagonal assignment: * HA ASN 75 - HA ASN 75 (0.91) kept Peak 495 (2.86, 4.25, 54.11 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 5.27, residual support = 104.8: * O T HB2 ASN 75 - HA ASN 75 2.86 +/- 0.13 100.000% *100.0000% (0.89 5.27 104.83) = 100.000% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.52, 4.25, 54.11 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 5.0, residual support = 104.8: * O T HB3 ASN 75 - HA ASN 75 2.80 +/- 0.27 99.986% * 98.8436% (0.89 5.00 104.83) = 100.000% kept QB PHE 62 - HA ASN 75 16.45 +/- 0.46 0.003% * 0.3715% (0.84 0.02 0.02) = 0.000% T HB3 TYR 81 - HA ASN 75 13.56 +/- 0.49 0.009% * 0.0750% (0.17 0.02 0.02) = 0.000% HB3 ASP- 41 - HA ASN 75 18.36 +/- 0.36 0.001% * 0.3577% (0.81 0.02 0.02) = 0.000% HB2 ARG+ 90 - HA ASN 75 23.99 +/- 0.26 0.000% * 0.2771% (0.62 0.02 0.02) = 0.000% HG3 MET 1 - HA ASN 75 38.10 +/- 2.58 0.000% * 0.0750% (0.17 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.24, 2.87, 37.74 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 5.27, residual support = 104.8: * O T HA ASN 75 - HB2 ASN 75 2.86 +/- 0.13 99.931% * 99.1555% (0.93 5.27 104.83) = 100.000% kept HA PHE 13 - HB2 ASN 75 10.19 +/- 1.06 0.069% * 0.3452% (0.85 0.02 0.02) = 0.000% HA GLU- 59 - HB2 ASN 75 29.33 +/- 0.71 0.000% * 0.3765% (0.93 0.02 0.02) = 0.000% HD2 PRO 33 - HB2 ASN 75 25.26 +/- 0.54 0.000% * 0.1228% (0.30 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 498 (2.86, 2.87, 37.74 ppm): 1 diagonal assignment: * HB2 ASN 75 - HB2 ASN 75 (0.90) kept Peak 499 (2.52, 2.87, 37.74 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 5.27, residual support = 104.8: * O T HB3 ASN 75 - HB2 ASN 75 1.75 +/- 0.00 99.999% * 98.9017% (0.90 5.27 104.83) = 100.000% kept HB3 TYR 81 - HB2 ASN 75 11.98 +/- 0.68 0.001% * 0.0712% (0.17 0.02 0.02) = 0.000% QB PHE 62 - HB2 ASN 75 17.84 +/- 0.55 0.000% * 0.3529% (0.85 0.02 0.02) = 0.000% HB3 ASP- 41 - HB2 ASN 75 19.17 +/- 0.46 0.000% * 0.3398% (0.82 0.02 0.02) = 0.000% HB2 ARG+ 90 - HB2 ASN 75 24.67 +/- 0.39 0.000% * 0.2632% (0.63 0.02 0.02) = 0.000% HG3 MET 1 - HB2 ASN 75 38.21 +/- 2.68 0.000% * 0.0712% (0.17 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 500 (4.24, 2.53, 37.74 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 5.0, residual support = 104.8: * O T HA ASN 75 - HB3 ASN 75 2.80 +/- 0.27 99.877% * 99.1107% (0.93 5.00 104.83) = 100.000% kept T HA PHE 13 - HB3 ASN 75 9.34 +/- 1.20 0.122% * 0.3635% (0.85 0.02 0.02) = 0.000% HA GLU- 59 - HB3 ASN 75 28.63 +/- 0.60 0.000% * 0.3964% (0.93 0.02 0.02) = 0.000% HD2 PRO 33 - HB3 ASN 75 24.96 +/- 0.57 0.000% * 0.1294% (0.30 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 501 (2.86, 2.53, 37.74 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 5.27, residual support = 104.8: * O T HB2 ASN 75 - HB3 ASN 75 1.75 +/- 0.00 100.000% *100.0000% (0.90 5.27 104.83) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.52, 2.53, 37.74 ppm): 1 diagonal assignment: * HB3 ASN 75 - HB3 ASN 75 (0.90) kept Peak 503 (3.50, 3.51, 56.69 ppm): 1 diagonal assignment: * HA LEU 76 - HA LEU 76 (0.93) kept Peak 504 (0.78, 3.51, 56.69 ppm): 5 chemical-shift based assignments, quality = 0.904, support = 5.98, residual support = 183.7: * O T HB2 LEU 76 - HA LEU 76 3.00 +/- 0.03 84.939% * 98.8473% (0.90 5.98 183.77) = 99.936% kept QG2 ILE 96 - HA LEU 76 4.06 +/- 0.29 14.977% * 0.3582% (0.98 0.02 15.90) = 0.064% HG LEU 22 - HA LEU 76 10.17 +/- 1.07 0.072% * 0.3212% (0.88 0.02 0.02) = 0.000% HG13 ILE 24 - HA LEU 76 13.79 +/- 0.64 0.009% * 0.1344% (0.37 0.02 0.02) = 0.000% QG2 VAL 61 - HA LEU 76 16.86 +/- 0.41 0.003% * 0.3388% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 505 (-0.27, 3.51, 56.69 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 6.0, residual support = 183.8: * O T HB3 LEU 76 - HA LEU 76 2.53 +/- 0.12 100.000% *100.0000% (0.90 6.00 183.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 506 (3.50, 0.79, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 5.98, residual support = 183.8: * O T HA LEU 76 - HB2 LEU 76 3.00 +/- 0.03 99.664% * 98.8875% (0.93 5.98 183.77) = 99.999% kept QB SER 15 - HB2 LEU 76 8.24 +/- 0.70 0.311% * 0.3136% (0.88 0.02 0.02) = 0.001% T HA GLU- 23 - HB2 LEU 76 13.42 +/- 0.47 0.013% * 0.3466% (0.97 0.02 0.02) = 0.000% QB SER 49 - HB2 LEU 76 13.47 +/- 0.39 0.012% * 0.2402% (0.67 0.02 0.02) = 0.000% HD3 PRO 37 - HB2 LEU 76 26.27 +/- 0.34 0.000% * 0.2121% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 507 (0.78, 0.79, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 76 - HB2 LEU 76 (0.90) kept Peak 508 (-0.27, 0.79, 40.94 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 5.98, residual support = 183.8: * O T HB3 LEU 76 - HB2 LEU 76 1.75 +/- 0.00 100.000% *100.0000% (0.90 5.98 183.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 509 (3.50, -0.26, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 6.0, residual support = 183.8: * O T HA LEU 76 - HB3 LEU 76 2.53 +/- 0.12 99.827% * 98.8914% (0.93 6.00 183.77) = 99.999% kept QB SER 15 - HB3 LEU 76 8.10 +/- 0.76 0.161% * 0.3125% (0.88 0.02 0.02) = 0.001% HA GLU- 23 - HB3 LEU 76 12.40 +/- 0.48 0.008% * 0.3454% (0.97 0.02 0.02) = 0.000% QB SER 49 - HB3 LEU 76 13.93 +/- 0.29 0.004% * 0.2394% (0.67 0.02 0.02) = 0.000% HD3 PRO 37 - HB3 LEU 76 25.71 +/- 0.37 0.000% * 0.2114% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 510 (0.78, -0.26, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 5.98, residual support = 183.8: * O T HB2 LEU 76 - HB3 LEU 76 1.75 +/- 0.00 99.899% * 98.8473% (0.90 5.98 183.77) = 100.000% kept QG2 ILE 96 - HB3 LEU 76 5.77 +/- 0.34 0.084% * 0.3582% (0.98 0.02 15.90) = 0.000% HG LEU 22 - HB3 LEU 76 8.04 +/- 1.10 0.016% * 0.3212% (0.88 0.02 0.02) = 0.000% HG13 ILE 24 - HB3 LEU 76 11.85 +/- 0.58 0.001% * 0.1344% (0.37 0.02 0.02) = 0.000% QG2 VAL 61 - HB3 LEU 76 15.01 +/- 0.36 0.000% * 0.3388% (0.93 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 511 (-0.27, -0.26, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 76 - HB3 LEU 76 (0.90) kept Peak 512 (4.64, 4.65, 54.08 ppm): 1 diagonal assignment: * HA GLU- 77 - HA GLU- 77 (0.91) kept Peak 513 (2.19, 4.65, 54.08 ppm): 7 chemical-shift based assignments, quality = 0.7, support = 4.3, residual support = 65.1: O T QG GLU- 77 - HA GLU- 77 2.29 +/- 0.23 81.927% * 96.8588% (0.70 4.31 65.18) = 99.870% kept * O T HB2 GLU- 77 - HA GLU- 77 2.97 +/- 0.08 18.024% * 0.5713% (0.89 0.02 65.18) = 0.130% QB GLU- 68 - HA GLU- 77 9.00 +/- 0.36 0.024% * 0.6189% (0.97 0.02 0.02) = 0.000% HB2 MET 101 - HA GLU- 77 10.82 +/- 2.11 0.023% * 0.5369% (0.84 0.02 0.02) = 0.000% HB2 LEU 42 - HA GLU- 77 14.71 +/- 0.37 0.001% * 0.6175% (0.96 0.02 0.02) = 0.000% HB2 PHE 84 - HA GLU- 77 16.55 +/- 0.56 0.001% * 0.2111% (0.33 0.02 0.02) = 0.000% QG GLU- 6 - HA GLU- 77 22.76 +/- 0.66 0.000% * 0.5855% (0.91 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 514 (1.94, 4.65, 54.08 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 4.3, residual support = 65.2: * O HB3 GLU- 77 - HA GLU- 77 2.65 +/- 0.20 99.953% * 98.0221% (0.91 4.30 65.18) = 100.000% kept HB3 GLU- 16 - HA GLU- 77 10.03 +/- 0.61 0.039% * 0.1809% (0.36 0.02 0.02) = 0.000% HB3 GLN 83 - HA GLU- 77 14.31 +/- 0.48 0.005% * 0.2346% (0.47 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA GLU- 77 19.95 +/- 0.62 0.001% * 0.4560% (0.91 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 77 16.76 +/- 0.72 0.002% * 0.0844% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 60 - HA GLU- 77 20.37 +/- 0.78 0.001% * 0.1809% (0.36 0.02 0.02) = 0.000% HB3 TYR 31 - HA GLU- 77 24.68 +/- 0.98 0.000% * 0.3118% (0.62 0.02 0.02) = 0.000% QB GLU- 6 - HA GLU- 77 23.48 +/- 0.24 0.000% * 0.1982% (0.40 0.02 0.02) = 0.000% QG PRO 37 - HA GLU- 77 26.75 +/- 0.36 0.000% * 0.3311% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 515 (4.64, 2.20, 33.97 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 4.99, residual support = 65.2: * O T HA GLU- 77 - HB2 GLU- 77 2.97 +/- 0.08 99.956% * 99.4529% (0.93 4.99 65.18) = 100.000% kept HA ILE 96 - HB2 GLU- 77 10.85 +/- 0.37 0.044% * 0.1581% (0.37 0.02 0.02) = 0.000% HA ASP- 3 - HB2 GLU- 77 34.33 +/- 1.65 0.000% * 0.3890% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 516 (2.19, 2.20, 33.97 ppm): 1 diagonal assignment: * HB2 GLU- 77 - HB2 GLU- 77 (0.90) kept Peak 517 (1.94, 2.20, 33.97 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 4.3, residual support = 65.2: * O HB3 GLU- 77 - HB2 GLU- 77 1.75 +/- 0.00 99.999% * 98.0235% (0.93 4.30 65.18) = 100.000% kept HB3 GLU- 16 - HB2 GLU- 77 11.99 +/- 0.74 0.001% * 0.1808% (0.37 0.02 0.02) = 0.000% HB3 GLN 83 - HB2 GLU- 77 15.45 +/- 0.48 0.000% * 0.2345% (0.48 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 GLU- 77 22.71 +/- 0.65 0.000% * 0.4557% (0.93 0.02 0.02) = 0.000% HB VAL 65 - HB2 GLU- 77 19.33 +/- 0.69 0.000% * 0.0844% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 60 - HB2 GLU- 77 23.04 +/- 0.77 0.000% * 0.1808% (0.37 0.02 0.02) = 0.000% QB GLU- 6 - HB2 GLU- 77 25.01 +/- 0.35 0.000% * 0.1980% (0.40 0.02 0.02) = 0.000% HB3 TYR 31 - HB2 GLU- 77 27.10 +/- 0.95 0.000% * 0.3116% (0.63 0.02 0.02) = 0.000% QG PRO 37 - HB2 GLU- 77 29.27 +/- 0.38 0.000% * 0.3309% (0.67 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 518 (4.64, 1.95, 33.97 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 4.3, residual support = 65.2: * O T HA GLU- 77 - HB3 GLU- 77 2.65 +/- 0.20 99.973% * 99.3656% (0.91 4.30 65.18) = 100.000% kept HA ILE 96 - HB3 GLU- 77 10.95 +/- 0.76 0.027% * 0.1834% (0.36 0.02 0.02) = 0.000% HA ASP- 3 - HB3 GLU- 77 34.12 +/- 1.66 0.000% * 0.4511% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 519 (2.19, 1.95, 33.97 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 4.3, residual support = 65.1: * O T HB2 GLU- 77 - HB3 GLU- 77 1.75 +/- 0.00 83.515% * 97.6023% (0.89 4.30 65.18) = 99.928% kept O T QG GLU- 77 - HB3 GLU- 77 2.30 +/- 0.07 16.463% * 0.3569% (0.70 0.02 65.18) = 0.072% HB2 MET 101 - HB3 GLU- 77 9.26 +/- 2.57 0.019% * 0.4263% (0.84 0.02 0.02) = 0.000% QB GLU- 68 - HB3 GLU- 77 10.18 +/- 0.47 0.002% * 0.4915% (0.97 0.02 0.02) = 0.000% HB2 LEU 42 - HB3 GLU- 77 16.22 +/- 0.67 0.000% * 0.4904% (0.96 0.02 0.02) = 0.000% HB2 PHE 84 - HB3 GLU- 77 18.30 +/- 0.56 0.000% * 0.1676% (0.33 0.02 0.02) = 0.000% QG GLU- 6 - HB3 GLU- 77 24.20 +/- 0.73 0.000% * 0.4649% (0.91 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 520 (1.94, 1.95, 33.97 ppm): 1 diagonal assignment: * HB3 GLU- 77 - HB3 GLU- 77 (0.91) kept Peak 521 (4.86, 4.87, 57.18 ppm): 2 diagonal assignments: * HA ASP- 78 - HA ASP- 78 (0.91) kept HA TYR 97 - HA TYR 97 (0.11) Peak 522 (2.72, 4.87, 57.18 ppm): 8 chemical-shift based assignments, quality = 0.662, support = 1.94, residual support = 11.7: * O T QB ASP- 78 - HA ASP- 78 2.43 +/- 0.09 68.018% * 61.3240% (0.85 2.49 15.02) = 77.979% kept O T HB3 TYR 97 - HA TYR 97 2.76 +/- 0.02 31.894% * 36.9314% (0.49 2.58 46.07) = 22.021% HB2 ASN 100 - HA TYR 97 8.04 +/- 0.88 0.068% * 0.2803% (0.48 0.02 0.02) = 0.000% HB2 ASN 100 - HA ASP- 78 10.08 +/- 0.51 0.014% * 0.5200% (0.89 0.02 0.02) = 0.000% T HB3 TYR 97 - HA ASP- 78 12.46 +/- 0.51 0.004% * 0.5305% (0.91 0.02 0.02) = 0.000% T QB ASP- 78 - HA TYR 97 13.94 +/- 0.30 0.002% * 0.2657% (0.46 0.02 0.02) = 0.000% QB ASP- 3 - HA TYR 97 24.81 +/- 1.56 0.000% * 0.0519% (0.09 0.02 0.02) = 0.000% QB ASP- 3 - HA ASP- 78 29.34 +/- 2.07 0.000% * 0.0963% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.86, 2.73, 41.00 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 2.4, residual support = 14.5: * O T HA ASP- 78 - QB ASP- 78 2.43 +/- 0.09 68.073% * 92.1779% (0.96 2.49 15.02) = 96.371% kept O T HA TYR 97 - HB3 TYR 97 2.76 +/- 0.02 31.921% * 7.4027% (0.07 2.58 46.07) = 3.629% T HA ASP- 78 - HB3 TYR 97 12.46 +/- 0.51 0.004% * 0.2485% (0.32 0.02 0.02) = 0.000% T HA TYR 97 - QB ASP- 78 13.94 +/- 0.30 0.002% * 0.1709% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 524 (2.72, 2.73, 41.00 ppm): 2 diagonal assignments: * QB ASP- 78 - QB ASP- 78 (0.89) kept HB3 TYR 97 - HB3 TYR 97 (0.32) Peak 525 (4.58, 4.59, 45.16 ppm): 1 diagonal assignment: * HA1 GLY 79 - HA1 GLY 79 (0.90) kept Peak 526 (3.69, 4.59, 45.16 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 1.93, residual support = 13.4: * O T HA2 GLY 79 - HA1 GLY 79 1.75 +/- 0.00 100.000% * 99.7511% (0.90 1.93 13.40) = 100.000% kept HD3 PRO 33 - HA1 GLY 79 25.76 +/- 0.52 0.000% * 0.2489% (0.22 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 527 (4.58, 3.70, 45.16 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 1.93, residual support = 13.4: * O T HA1 GLY 79 - HA2 GLY 79 1.75 +/- 0.00 100.000% * 99.6893% (0.90 1.93 13.40) = 100.000% kept HA LYS+ 17 - HA2 GLY 79 14.29 +/- 0.24 0.000% * 0.3107% (0.27 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 528 (3.69, 3.70, 45.16 ppm): 1 diagonal assignment: * HA2 GLY 79 - HA2 GLY 79 (0.90) kept Peak 529 (5.05, 5.06, 55.39 ppm): 1 diagonal assignment: * HA LYS+ 80 - HA LYS+ 80 (0.90) kept Peak 530 (4.79, 4.80, 58.12 ppm): 1 diagonal assignment: * HA TYR 81 - HA TYR 81 (0.91) kept Peak 531 (2.78, 4.80, 58.12 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 2.63, residual support = 27.6: * O T HB2 TYR 81 - HA TYR 81 2.62 +/- 0.06 99.979% * 98.3904% (0.91 2.63 27.62) = 100.000% kept HB3 PHE 92 - HA TYR 81 13.19 +/- 0.39 0.006% * 0.4699% (0.57 0.02 0.02) = 0.000% HB2 ASP- 73 - HA TYR 81 14.83 +/- 0.30 0.003% * 0.7151% (0.87 0.02 0.02) = 0.000% HB3 TYR 93 - HA TYR 81 12.91 +/- 0.52 0.007% * 0.1357% (0.17 0.02 0.02) = 0.000% T HB2 PHE 28 - HA TYR 81 15.34 +/- 0.73 0.003% * 0.1533% (0.19 0.02 0.02) = 0.000% HB3 PHE 28 - HA TYR 81 15.89 +/- 0.72 0.002% * 0.1357% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 532 (2.54, 4.80, 58.12 ppm): 6 chemical-shift based assignments, quality = 0.912, support = 2.31, residual support = 27.6: * O T HB3 TYR 81 - HA TYR 81 3.04 +/- 0.16 86.628% * 97.0843% (0.91 2.31 27.62) = 99.927% kept HB3 PHE 13 - HA TYR 81 4.89 +/- 1.01 13.303% * 0.4581% (0.50 0.02 7.62) = 0.072% HB3 ASN 75 - HA TYR 81 10.16 +/- 0.90 0.066% * 0.4238% (0.46 0.02 0.02) = 0.000% HB3 ASP- 41 - HA TYR 81 18.89 +/- 0.35 0.002% * 0.5281% (0.57 0.02 0.02) = 0.000% T HE2 LYS+ 56 - HA TYR 81 20.98 +/- 0.84 0.001% * 0.6654% (0.72 0.02 0.02) = 0.000% HG3 MET 1 - HA TYR 81 30.85 +/- 3.27 0.000% * 0.8403% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.79, 2.79, 41.60 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 2.63, residual support = 27.6: * O T HA TYR 81 - HB2 TYR 81 2.62 +/- 0.06 99.994% * 99.1678% (0.91 2.63 27.62) = 100.000% kept T HA TYR 81 - HB2 PHE 28 15.34 +/- 0.73 0.003% * 0.1157% (0.14 0.02 0.02) = 0.000% HA TRP 50 - HB2 TYR 81 19.74 +/- 0.29 0.001% * 0.3800% (0.46 0.02 0.02) = 0.000% HA THR 64 - HB2 TYR 81 19.26 +/- 0.24 0.001% * 0.2410% (0.29 0.02 0.02) = 0.000% HA THR 64 - HB2 PHE 28 15.85 +/- 0.64 0.002% * 0.0370% (0.04 0.02 0.02) = 0.000% HA TRP 50 - HB2 PHE 28 19.81 +/- 0.42 0.001% * 0.0584% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 534 (2.78, 2.79, 41.60 ppm): 2 diagonal assignments: * HB2 TYR 81 - HB2 TYR 81 (0.91) kept HB2 PHE 28 - HB2 PHE 28 (0.03) Peak 535 (2.54, 2.79, 41.60 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 2.31, residual support = 27.6: * O T HB3 TYR 81 - HB2 TYR 81 1.75 +/- 0.00 99.957% * 96.5271% (0.91 2.31 27.62) = 100.000% kept HB3 PHE 13 - HB2 TYR 81 7.40 +/- 0.99 0.038% * 0.4555% (0.50 0.02 7.62) = 0.000% HB3 ASN 75 - HB2 TYR 81 12.26 +/- 0.94 0.001% * 0.4214% (0.46 0.02 0.02) = 0.000% T HE2 LYS+ 56 - HB2 PHE 28 10.38 +/- 1.17 0.003% * 0.1016% (0.11 0.02 0.02) = 0.000% HG3 MET 1 - HB2 PHE 28 16.63 +/- 3.57 0.000% * 0.1283% (0.14 0.02 0.02) = 0.000% HB3 ASP- 41 - HB2 TYR 81 19.03 +/- 0.38 0.000% * 0.5251% (0.57 0.02 0.02) = 0.000% T HB3 TYR 81 - HB2 PHE 28 15.97 +/- 0.91 0.000% * 0.1283% (0.14 0.02 0.02) = 0.000% T HE2 LYS+ 56 - HB2 TYR 81 21.25 +/- 0.88 0.000% * 0.6617% (0.72 0.02 0.02) = 0.000% HB3 ASP- 41 - HB2 PHE 28 15.42 +/- 0.65 0.000% * 0.0807% (0.09 0.02 0.02) = 0.000% HB3 PHE 13 - HB2 PHE 28 17.27 +/- 1.72 0.000% * 0.0700% (0.08 0.02 0.02) = 0.000% HG3 MET 1 - HB2 TYR 81 29.46 +/- 3.26 0.000% * 0.8355% (0.91 0.02 0.02) = 0.000% HB3 ASN 75 - HB2 PHE 28 22.94 +/- 0.83 0.000% * 0.0647% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 536 (4.79, 2.55, 41.60 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 2.31, residual support = 27.6: * O T HA TYR 81 - HB3 TYR 81 3.04 +/- 0.16 99.892% * 98.6272% (0.91 2.31 27.62) = 100.000% kept HA THR 64 - HE2 LYS+ 56 10.10 +/- 1.19 0.103% * 0.1173% (0.13 0.02 1.84) = 0.000% HA TRP 50 - HB3 TYR 81 20.11 +/- 0.31 0.001% * 0.4305% (0.46 0.02 0.02) = 0.000% HA TRP 50 - HE2 LYS+ 56 18.13 +/- 0.80 0.002% * 0.1850% (0.20 0.02 0.02) = 0.000% T HA TYR 81 - HE2 LYS+ 56 20.98 +/- 0.84 0.001% * 0.3669% (0.39 0.02 0.02) = 0.000% HA THR 64 - HB3 TYR 81 20.35 +/- 0.34 0.001% * 0.2730% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 537 (2.78, 2.55, 41.60 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 2.31, residual support = 27.6: * O T HB2 TYR 81 - HB3 TYR 81 1.75 +/- 0.00 99.992% * 97.0528% (0.91 2.31 27.62) = 100.000% kept T HB2 PHE 28 - HE2 LYS+ 56 10.38 +/- 1.17 0.003% * 0.0740% (0.08 0.02 0.02) = 0.000% HB3 PHE 92 - HB3 TYR 81 14.09 +/- 0.39 0.000% * 0.5280% (0.57 0.02 0.02) = 0.000% HB3 PHE 28 - HE2 LYS+ 56 11.09 +/- 1.19 0.002% * 0.0655% (0.07 0.02 0.02) = 0.000% HB2 ASP- 73 - HB3 TYR 81 16.21 +/- 0.35 0.000% * 0.8036% (0.87 0.02 0.02) = 0.000% HB3 PHE 92 - HE2 LYS+ 56 13.25 +/- 0.51 0.001% * 0.2269% (0.25 0.02 0.02) = 0.000% HB3 TYR 93 - HB3 TYR 81 12.55 +/- 0.63 0.001% * 0.1525% (0.17 0.02 0.02) = 0.000% T HB2 PHE 28 - HB3 TYR 81 15.97 +/- 0.91 0.000% * 0.1723% (0.19 0.02 0.02) = 0.000% HB3 PHE 28 - HB3 TYR 81 16.28 +/- 0.89 0.000% * 0.1525% (0.17 0.02 0.02) = 0.000% T HB2 TYR 81 - HE2 LYS+ 56 21.25 +/- 0.88 0.000% * 0.3611% (0.39 0.02 0.02) = 0.000% HB2 ASP- 73 - HE2 LYS+ 56 22.03 +/- 0.86 0.000% * 0.3454% (0.38 0.02 0.02) = 0.000% HB3 TYR 93 - HE2 LYS+ 56 18.11 +/- 0.63 0.000% * 0.0655% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 538 (2.54, 2.55, 41.60 ppm): 2 diagonal assignments: * HB3 TYR 81 - HB3 TYR 81 (0.91) kept HE2 LYS+ 56 - HE2 LYS+ 56 (0.31) Peak 539 (5.14, 5.15, 53.93 ppm): 2 diagonal assignments: * HA LEU 82 - HA LEU 82 (0.91) kept HA LYS+ 11 - HA LYS+ 11 (0.56) Peak 540 (2.15, 5.15, 53.93 ppm): 14 chemical-shift based assignments, quality = 0.891, support = 4.75, residual support = 142.9: * O T HB2 LEU 82 - HA LEU 82 2.55 +/- 0.30 96.586% * 97.5231% (0.89 4.75 142.96) = 99.991% kept T HB2 LEU 82 - HA LYS+ 11 5.86 +/- 1.01 2.947% * 0.2500% (0.54 0.02 14.36) = 0.008% HB2 PHE 84 - HA LEU 82 8.17 +/- 0.46 0.130% * 0.2699% (0.59 0.02 0.02) = 0.000% HB2 ASN 74 - HA LEU 82 7.66 +/- 0.34 0.167% * 0.1374% (0.30 0.02 0.02) = 0.000% HB2 PHE 84 - HA LYS+ 11 9.07 +/- 1.07 0.079% * 0.1642% (0.36 0.02 0.02) = 0.000% QG GLN 8 - HA LEU 82 11.19 +/- 0.28 0.017% * 0.3231% (0.70 0.02 0.02) = 0.000% HB ILE 85 - HA LEU 82 10.04 +/- 0.34 0.035% * 0.1110% (0.24 0.02 0.02) = 0.000% QG GLN 8 - HA LYS+ 11 11.18 +/- 0.34 0.017% * 0.1966% (0.43 0.02 0.02) = 0.000% HB3 MET 101 - HA LEU 82 13.46 +/- 1.29 0.006% * 0.0991% (0.21 0.02 0.02) = 0.000% HB2 GLU- 59 - HA LYS+ 11 16.27 +/- 0.64 0.002% * 0.2702% (0.59 0.02 0.02) = 0.000% HB2 ASN 74 - HA LYS+ 11 13.56 +/- 0.40 0.005% * 0.0836% (0.18 0.02 0.02) = 0.000% HB ILE 85 - HA LYS+ 11 13.44 +/- 0.45 0.006% * 0.0675% (0.15 0.02 0.02) = 0.000% HB2 GLU- 59 - HA LEU 82 22.26 +/- 0.58 0.000% * 0.4440% (0.96 0.02 0.02) = 0.000% HB3 MET 101 - HA LYS+ 11 18.54 +/- 1.22 0.001% * 0.0603% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 541 (1.23, 5.15, 53.93 ppm): 10 chemical-shift based assignments, quality = 0.891, support = 4.31, residual support = 142.9: * O T HB3 LEU 82 - HA LEU 82 2.83 +/- 0.27 94.453% * 97.8516% (0.89 4.31 142.96) = 99.984% kept T HB3 LEU 82 - HA LYS+ 11 5.17 +/- 0.81 5.237% * 0.2761% (0.54 0.02 14.36) = 0.016% HB3 LEU 42 - HA LEU 82 9.79 +/- 0.41 0.060% * 0.2586% (0.51 0.02 0.02) = 0.000% HG3 GLU- 23 - HA LYS+ 11 8.33 +/- 0.90 0.215% * 0.0524% (0.10 0.02 0.02) = 0.000% HB3 LEU 42 - HA LYS+ 11 12.18 +/- 0.61 0.017% * 0.1573% (0.31 0.02 0.02) = 0.000% QG1 VAL 65 - HA LEU 82 15.96 +/- 0.28 0.003% * 0.3376% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 56 - HA LYS+ 11 16.77 +/- 0.74 0.002% * 0.2931% (0.58 0.02 0.02) = 0.000% HG3 GLU- 23 - HA LEU 82 13.86 +/- 0.78 0.008% * 0.0861% (0.17 0.02 1.17) = 0.000% QG1 VAL 65 - HA LYS+ 11 16.33 +/- 0.48 0.003% * 0.2054% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 56 - HA LEU 82 20.93 +/- 0.65 0.001% * 0.4818% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 542 (5.14, 2.16, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 4.75, residual support = 142.9: * O T HA LEU 82 - HB2 LEU 82 2.55 +/- 0.30 97.024% * 99.5805% (0.93 4.75 142.96) = 99.987% kept T HA LYS+ 11 - HB2 LEU 82 5.86 +/- 1.01 2.976% * 0.4195% (0.93 0.02 14.36) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.15, 2.16, 45.70 ppm): 1 diagonal assignment: * HB2 LEU 82 - HB2 LEU 82 (0.90) kept Peak 544 (1.23, 2.16, 45.70 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 5.97, residual support = 143.0: * O T HB3 LEU 82 - HB2 LEU 82 1.75 +/- 0.00 99.988% * 99.1485% (0.90 5.97 142.96) = 100.000% kept HB3 LEU 42 - HB2 LEU 82 8.16 +/- 0.39 0.010% * 0.1892% (0.52 0.02 0.02) = 0.000% QG1 VAL 65 - HB2 LEU 82 14.33 +/- 0.33 0.000% * 0.2470% (0.67 0.02 0.02) = 0.000% HG3 GLU- 23 - HB2 LEU 82 11.96 +/- 1.00 0.001% * 0.0630% (0.17 0.02 1.17) = 0.000% HB3 LYS+ 56 - HB2 LEU 82 18.63 +/- 0.87 0.000% * 0.3524% (0.96 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 545 (5.14, 1.23, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 4.31, residual support = 142.9: * O T HA LEU 82 - HB3 LEU 82 2.83 +/- 0.27 94.745% * 99.5385% (0.93 4.31 142.96) = 99.974% kept T HA LYS+ 11 - HB3 LEU 82 5.17 +/- 0.81 5.255% * 0.4615% (0.93 0.02 14.36) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 546 (2.15, 1.23, 45.70 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 5.97, residual support = 143.0: * O T HB2 LEU 82 - HB3 LEU 82 1.75 +/- 0.00 99.958% * 98.8844% (0.90 5.97 142.96) = 100.000% kept HB2 PHE 84 - HB3 LEU 82 6.95 +/- 0.62 0.031% * 0.2175% (0.59 0.02 0.02) = 0.000% HB2 ASN 74 - HB3 LEU 82 8.81 +/- 0.63 0.007% * 0.1107% (0.30 0.02 0.02) = 0.000% QG GLN 8 - HB3 LEU 82 10.85 +/- 0.25 0.002% * 0.2604% (0.71 0.02 0.02) = 0.000% HB ILE 85 - HB3 LEU 82 10.54 +/- 0.55 0.002% * 0.0894% (0.24 0.02 0.02) = 0.000% HB3 MET 101 - HB3 LEU 82 15.50 +/- 1.21 0.000% * 0.0798% (0.22 0.02 0.02) = 0.000% HB2 GLU- 59 - HB3 LEU 82 19.74 +/- 0.67 0.000% * 0.3578% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (1.23, 1.23, 45.70 ppm): 1 diagonal assignment: * HB3 LEU 82 - HB3 LEU 82 (0.90) kept Peak 548 (5.10, 5.11, 54.62 ppm): 1 diagonal assignment: * HA GLN 83 - HA GLN 83 (0.90) kept Peak 549 (2.25, 5.11, 54.62 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 4.25, residual support = 52.8: * O T HG2 GLN 83 - HA GLN 83 3.52 +/- 0.56 95.934% * 99.0388% (0.90 4.25 52.78) = 99.983% kept T HB3 GLN 8 - HA GLN 83 6.48 +/- 0.58 3.910% * 0.4041% (0.78 0.02 0.02) = 0.017% HB2 PRO 25 - HA GLN 83 11.44 +/- 0.68 0.124% * 0.1558% (0.30 0.02 0.02) = 0.000% T HB VAL 40 - HA GLN 83 15.26 +/- 1.03 0.022% * 0.2456% (0.48 0.02 0.02) = 0.000% T QG GLU- 16 - HA GLN 83 16.81 +/- 0.67 0.010% * 0.1558% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 550 (2.05, 5.11, 54.62 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 3.6, residual support = 52.8: * O T HG3 GLN 83 - HA GLN 83 3.09 +/- 0.47 97.962% * 98.8895% (0.90 3.60 52.78) = 99.994% kept T HB2 LYS+ 11 - HA GLN 83 6.43 +/- 0.38 1.751% * 0.2898% (0.48 0.02 0.02) = 0.005% QG PRO 12 - HA GLN 83 8.77 +/- 0.30 0.252% * 0.3612% (0.59 0.02 0.02) = 0.001% QB ARG+ 88 - HA GLN 83 14.19 +/- 0.63 0.014% * 0.1838% (0.30 0.02 0.02) = 0.000% HB VAL 52 - HA GLN 83 13.92 +/- 0.81 0.019% * 0.0919% (0.15 0.02 0.02) = 0.000% HB ILE 38 - HA GLN 83 19.42 +/- 0.80 0.002% * 0.1838% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 551 (5.10, 2.26, 33.32 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 4.25, residual support = 52.8: * O T HA GLN 83 - HG2 GLN 83 3.52 +/- 0.56 96.026% * 99.4418% (0.90 4.25 52.78) = 99.999% kept T HA GLN 83 - HB3 GLN 8 6.48 +/- 0.58 3.917% * 0.0298% (0.06 0.02 0.02) = 0.001% T HA VAL 40 - HG2 GLN 83 15.60 +/- 1.07 0.015% * 0.4967% (0.96 0.02 0.02) = 0.000% T HA VAL 40 - HB3 GLN 8 13.37 +/- 0.53 0.043% * 0.0317% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 552 (2.25, 2.26, 33.32 ppm): 2 diagonal assignments: * HG2 GLN 83 - HG2 GLN 83 (0.90) kept HB3 GLN 8 - HB3 GLN 8 (0.05) Peak 553 (2.05, 2.26, 33.32 ppm): 12 chemical-shift based assignments, quality = 0.905, support = 2.96, residual support = 52.8: * O T HG3 GLN 83 - HG2 GLN 83 1.75 +/- 0.00 99.776% * 98.5255% (0.90 2.96 52.78) = 100.000% kept T HG3 GLN 83 - HB3 GLN 8 5.56 +/- 0.98 0.210% * 0.0425% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 11 - HG2 GLN 83 9.66 +/- 0.80 0.004% * 0.3514% (0.48 0.02 0.02) = 0.000% QG PRO 12 - HG2 GLN 83 11.15 +/- 0.70 0.002% * 0.4378% (0.59 0.02 0.02) = 0.000% QB ARG+ 88 - HG2 GLN 83 13.55 +/- 1.15 0.001% * 0.2228% (0.30 0.02 0.02) = 0.000% QB ARG+ 88 - HB3 GLN 8 9.10 +/- 0.75 0.006% * 0.0142% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 11 - HB3 GLN 8 11.70 +/- 0.51 0.001% * 0.0224% (0.03 0.02 0.02) = 0.000% HB VAL 52 - HG2 GLN 83 15.72 +/- 1.09 0.000% * 0.1114% (0.15 0.02 0.02) = 0.000% QG PRO 12 - HB3 GLN 8 13.49 +/- 0.56 0.000% * 0.0279% (0.04 0.02 0.02) = 0.000% HB ILE 38 - HG2 GLN 83 20.32 +/- 1.52 0.000% * 0.2228% (0.30 0.02 0.02) = 0.000% HB ILE 38 - HB3 GLN 8 16.49 +/- 0.82 0.000% * 0.0142% (0.02 0.02 0.02) = 0.000% HB VAL 52 - HB3 GLN 8 16.23 +/- 1.09 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 554 (5.10, 2.06, 33.32 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 3.6, residual support = 52.8: * O T HA GLN 83 - HG3 GLN 83 3.09 +/- 0.47 99.989% * 99.4132% (0.90 3.60 52.78) = 100.000% kept HA VAL 40 - HG3 GLN 83 15.11 +/- 0.72 0.011% * 0.5868% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 555 (2.25, 2.06, 33.32 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 2.96, residual support = 52.8: * O T HG2 GLN 83 - HG3 GLN 83 1.75 +/- 0.00 99.790% * 98.6236% (0.90 2.96 52.78) = 99.999% kept T HB3 GLN 8 - HG3 GLN 83 5.56 +/- 0.98 0.210% * 0.5786% (0.78 0.02 0.02) = 0.001% HB2 PRO 25 - HG3 GLN 83 13.58 +/- 1.07 0.001% * 0.2230% (0.30 0.02 0.02) = 0.000% T HB VAL 40 - HG3 GLN 83 16.41 +/- 1.31 0.000% * 0.3517% (0.48 0.02 0.02) = 0.000% T QG GLU- 16 - HG3 GLN 83 19.02 +/- 0.74 0.000% * 0.2230% (0.30 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 556 (2.05, 2.06, 33.32 ppm): 1 diagonal assignment: * HG3 GLN 83 - HG3 GLN 83 (0.90) kept Peak 557 (4.94, 4.95, 56.76 ppm): 2 diagonal assignments: * HA PHE 84 - HA PHE 84 (0.91) kept HA SER 21 - HA SER 21 (0.32) Peak 558 (2.16, 4.95, 56.76 ppm): 12 chemical-shift based assignments, quality = 0.873, support = 2.31, residual support = 23.0: * O T HB2 PHE 84 - HA PHE 84 2.67 +/- 0.24 96.553% * 96.0779% (0.87 2.31 23.03) = 99.988% kept HB2 LEU 82 - HA PHE 84 6.21 +/- 0.44 0.789% * 0.8830% (0.93 0.02 0.02) = 0.008% QG GLN 8 - HA PHE 84 6.63 +/- 0.64 0.528% * 0.3381% (0.36 0.02 0.02) = 0.002% QB GLU- 68 - HA SER 21 5.24 +/- 0.27 1.900% * 0.0788% (0.08 0.02 0.99) = 0.002% HB2 LEU 42 - HA PHE 84 8.06 +/- 0.30 0.144% * 0.1783% (0.19 0.02 0.02) = 0.000% HB2 LEU 82 - HA SER 21 11.30 +/- 0.38 0.019% * 0.4411% (0.46 0.02 0.02) = 0.000% HB2 LEU 42 - HA SER 21 9.47 +/- 0.31 0.053% * 0.0891% (0.09 0.02 0.02) = 0.000% T HB2 PHE 84 - HA SER 21 13.54 +/- 0.72 0.006% * 0.4154% (0.44 0.02 0.02) = 0.000% QB GLU- 68 - HA PHE 84 14.34 +/- 0.38 0.005% * 0.1578% (0.17 0.02 0.02) = 0.000% HB2 GLU- 59 - HA SER 21 16.98 +/- 0.43 0.002% * 0.3904% (0.41 0.02 0.02) = 0.000% HB2 GLU- 59 - HA PHE 84 21.44 +/- 0.61 0.000% * 0.7814% (0.82 0.02 0.02) = 0.000% QG GLN 8 - HA SER 21 17.80 +/- 0.44 0.001% * 0.1689% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.46, 4.95, 56.76 ppm): 16 chemical-shift based assignments, quality = 0.872, support = 2.31, residual support = 23.0: * O T HB3 PHE 84 - HA PHE 84 2.90 +/- 0.27 52.605% * 94.7830% (0.87 2.31 23.03) = 99.855% kept HB2 LEU 63 - HA SER 21 3.01 +/- 0.36 44.606% * 0.1514% (0.16 0.02 2.84) = 0.135% HG3 LYS+ 17 - HA SER 21 5.16 +/- 0.36 1.876% * 0.1107% (0.12 0.02 0.02) = 0.004% HG12 ILE 95 - HA PHE 84 6.00 +/- 0.32 0.720% * 0.2471% (0.26 0.02 0.02) = 0.004% HB3 GLU- 23 - HA SER 21 8.15 +/- 0.12 0.109% * 0.4430% (0.47 0.02 0.02) = 0.001% HG3 LYS+ 72 - HA SER 21 10.09 +/- 0.41 0.032% * 0.3981% (0.42 0.02 0.02) = 0.000% HB3 GLU- 23 - HA PHE 84 13.65 +/- 0.52 0.005% * 0.8867% (0.94 0.02 0.02) = 0.000% HB2 LEU 63 - HA PHE 84 11.78 +/- 0.51 0.013% * 0.3031% (0.32 0.02 0.02) = 0.000% HB3 ASN 74 - HA PHE 84 11.44 +/- 0.47 0.016% * 0.2471% (0.26 0.02 0.02) = 0.000% T HB3 PHE 84 - HA SER 21 13.49 +/- 0.79 0.005% * 0.4098% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 72 - HA PHE 84 16.31 +/- 0.31 0.002% * 0.7970% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 17 - HA PHE 84 14.02 +/- 1.28 0.005% * 0.2216% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 48 - HA PHE 84 16.11 +/- 0.51 0.002% * 0.5031% (0.54 0.02 0.02) = 0.000% HB3 ASN 74 - HA SER 21 14.55 +/- 0.73 0.004% * 0.1234% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 48 - HA SER 21 19.05 +/- 0.53 0.001% * 0.2513% (0.27 0.02 0.02) = 0.000% HG12 ILE 95 - HA SER 21 18.73 +/- 0.41 0.001% * 0.1234% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.94, 2.17, 41.24 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.31, residual support = 23.0: * O T HA PHE 84 - HB2 PHE 84 2.67 +/- 0.24 99.993% * 99.3877% (0.95 2.31 23.03) = 100.000% kept T HA SER 21 - HB2 PHE 84 13.54 +/- 0.72 0.007% * 0.6123% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 561 (2.16, 2.17, 41.24 ppm): 1 diagonal assignment: * HB2 PHE 84 - HB2 PHE 84 (0.90) kept Peak 562 (1.46, 2.17, 41.24 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 2.0, residual support = 23.0: * O T HB3 PHE 84 - HB2 PHE 84 1.75 +/- 0.00 99.988% * 96.2392% (0.90 2.00 23.03) = 100.000% kept HG12 ILE 95 - HB2 PHE 84 8.47 +/- 0.35 0.008% * 0.2899% (0.27 0.02 0.02) = 0.000% HB3 GLU- 23 - HB2 PHE 84 12.42 +/- 0.88 0.001% * 1.0402% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 PHE 84 10.86 +/- 0.74 0.002% * 0.3556% (0.33 0.02 0.02) = 0.000% HB3 ASN 74 - HB2 PHE 84 13.31 +/- 0.72 0.001% * 0.2899% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 17 - HB2 PHE 84 13.52 +/- 1.32 0.001% * 0.2600% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 PHE 84 17.09 +/- 0.62 0.000% * 0.9350% (0.88 0.02 0.02) = 0.000% HG2 ARG+ 48 - HB2 PHE 84 17.37 +/- 1.02 0.000% * 0.5902% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.94, 1.47, 41.24 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.31, residual support = 23.0: * O T HA PHE 84 - HB3 PHE 84 2.90 +/- 0.27 99.989% * 99.3877% (0.95 2.31 23.03) = 100.000% kept T HA SER 21 - HB3 PHE 84 13.49 +/- 0.79 0.011% * 0.6123% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 564 (2.16, 1.47, 41.24 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 2.0, residual support = 23.0: * O T HB2 PHE 84 - HB3 PHE 84 1.75 +/- 0.00 99.880% * 97.2647% (0.90 2.00 23.03) = 99.999% kept HB2 LEU 82 - HB3 PHE 84 6.60 +/- 0.41 0.038% * 1.0328% (0.96 0.02 0.02) = 0.000% QG GLN 8 - HB3 PHE 84 6.06 +/- 0.71 0.073% * 0.3954% (0.37 0.02 0.02) = 0.000% HB2 LEU 42 - HB3 PHE 84 8.62 +/- 0.72 0.008% * 0.2085% (0.19 0.02 0.02) = 0.000% HB2 GLU- 59 - HB3 PHE 84 18.78 +/- 0.68 0.000% * 0.9140% (0.85 0.02 0.02) = 0.000% T QB GLU- 68 - HB3 PHE 84 14.48 +/- 0.71 0.000% * 0.1845% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 565 (1.46, 1.47, 41.24 ppm): 1 diagonal assignment: * HB3 PHE 84 - HB3 PHE 84 (0.90) kept Peak 566 (4.74, 4.74, 62.01 ppm): 1 diagonal assignment: * HA ILE 85 - HA ILE 85 (0.90) kept Peak 567 (2.12, 4.74, 62.01 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 4.97, residual support = 142.0: * O T HB ILE 85 - HA ILE 85 3.01 +/- 0.01 53.172% * 98.3205% (0.88 4.97 142.26) = 99.837% kept QG GLN 8 - HA ILE 85 3.27 +/- 1.05 46.704% * 0.1812% (0.40 0.02 43.71) = 0.162% QB MET 10 - HA ILE 85 8.34 +/- 0.37 0.118% * 0.4408% (0.98 0.02 0.02) = 0.001% HB2 ASN 74 - HA ILE 85 15.01 +/- 0.39 0.004% * 0.3681% (0.82 0.02 0.02) = 0.000% HB3 MET 101 - HA ILE 85 21.94 +/- 2.07 0.001% * 0.4069% (0.90 0.02 0.02) = 0.000% HB2 MET 1 - HA ILE 85 20.40 +/- 1.92 0.001% * 0.2145% (0.48 0.02 0.02) = 0.000% HB3 PRO 37 - HA ILE 85 19.75 +/- 0.86 0.001% * 0.0680% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.74, 2.13, 40.02 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.97, residual support = 142.3: * O HA ILE 85 - HB ILE 85 3.01 +/- 0.01 99.989% * 98.7322% (0.91 4.97 142.26) = 100.000% kept HA ARG+ 53 - HB ILE 85 16.48 +/- 0.79 0.004% * 0.2434% (0.56 0.02 0.02) = 0.000% HA HIS 99 - HB ILE 85 15.96 +/- 1.00 0.005% * 0.0957% (0.22 0.02 0.02) = 0.000% HA LYS+ 55 - HB ILE 85 20.94 +/- 0.69 0.001% * 0.3730% (0.86 0.02 0.02) = 0.000% HA LYS+ 20 - HB ILE 85 20.02 +/- 0.78 0.001% * 0.2434% (0.56 0.02 0.02) = 0.000% HA ALA 34 - HB ILE 85 22.86 +/- 0.76 0.001% * 0.3122% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 569 (2.12, 2.13, 40.02 ppm): 1 diagonal assignment: * HB ILE 85 - HB ILE 85 (0.89) kept Peak 570 (5.48, 5.49, 54.50 ppm): 1 diagonal assignment: * HA TYR 86 - HA TYR 86 (0.91) kept Peak 571 (3.28, 5.49, 54.50 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.0, residual support = 23.6: * O T HB2 TYR 86 - HA TYR 86 2.61 +/- 0.21 100.000% *100.0000% (0.91 3.00 23.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 572 (3.13, 5.49, 54.50 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 2.69, residual support = 23.6: * O T HB3 TYR 86 - HA TYR 86 2.92 +/- 0.22 99.995% * 97.8685% (0.91 2.69 23.58) = 100.000% kept T HD2 ARG+ 48 - HA TYR 86 17.67 +/- 1.21 0.003% * 0.7513% (0.94 0.02 0.02) = 0.000% HB2 PHE 13 - HA TYR 86 19.46 +/- 1.00 0.001% * 0.7513% (0.94 0.02 0.02) = 0.000% QB HIS 99 - HA TYR 86 19.97 +/- 0.56 0.001% * 0.6289% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 573 (5.48, 3.29, 43.72 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.0, residual support = 23.6: * O T HA TYR 86 - HB2 TYR 86 2.61 +/- 0.21 100.000% *100.0000% (0.91 3.00 23.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 574 (3.28, 3.29, 43.72 ppm): 1 diagonal assignment: * HB2 TYR 86 - HB2 TYR 86 (0.91) kept Peak 575 (3.13, 3.29, 43.72 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 2.69, residual support = 23.6: * O T HB3 TYR 86 - HB2 TYR 86 1.75 +/- 0.00 100.000% * 97.8685% (0.91 2.69 23.58) = 100.000% kept T HD2 ARG+ 48 - HB2 TYR 86 18.64 +/- 2.23 0.000% * 0.7513% (0.94 0.02 0.02) = 0.000% HB2 PHE 13 - HB2 TYR 86 19.15 +/- 1.33 0.000% * 0.7513% (0.94 0.02 0.02) = 0.000% QB HIS 99 - HB2 TYR 86 20.59 +/- 0.90 0.000% * 0.6289% (0.79 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 576 (5.48, 3.14, 43.72 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 2.69, residual support = 23.6: * O T HA TYR 86 - HB3 TYR 86 2.92 +/- 0.22 99.872% * 99.2534% (0.91 2.69 23.58) = 100.000% kept HA TYR 86 - HD3 ARG+ 90 9.58 +/- 1.28 0.125% * 0.1387% (0.17 0.02 0.02) = 0.000% T HA TYR 86 - HD2 ARG+ 48 17.67 +/- 1.21 0.003% * 0.6079% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.28, 3.14, 43.72 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 2.69, residual support = 23.6: * O T HB2 TYR 86 - HB3 TYR 86 1.75 +/- 0.00 99.979% * 99.2534% (0.91 2.69 23.58) = 100.000% kept HB2 TYR 86 - HD3 ARG+ 90 8.22 +/- 1.55 0.021% * 0.1387% (0.17 0.02 0.02) = 0.000% T HB2 TYR 86 - HD2 ARG+ 48 18.64 +/- 2.23 0.000% * 0.6079% (0.75 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 578 (3.13, 3.14, 43.72 ppm): 2 diagonal assignments: * HB3 TYR 86 - HB3 TYR 86 (0.91) kept HD2 ARG+ 48 - HD2 ARG+ 48 (0.78) Peak 579 (3.01, 3.02, 59.30 ppm): 1 diagonal assignment: * HA ARG+ 88 - HA ARG+ 88 (0.90) kept Peak 580 (2.07, 3.02, 59.30 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 4.44, residual support = 105.1: * O T QB ARG+ 88 - HA ARG+ 88 2.48 +/- 0.11 99.991% * 98.5329% (0.90 4.44 105.06) = 100.000% kept HG3 GLN 83 - HA ARG+ 88 13.33 +/- 0.96 0.005% * 0.3673% (0.75 0.02 0.02) = 0.000% HG2 MET 54 - HA ARG+ 88 15.78 +/- 1.23 0.002% * 0.2915% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 11 - HA ARG+ 88 17.89 +/- 0.70 0.001% * 0.4796% (0.98 0.02 0.02) = 0.000% HB3 PRO 37 - HA ARG+ 88 16.15 +/- 0.69 0.001% * 0.1483% (0.30 0.02 0.02) = 0.000% HB2 GLU- 16 - HA ARG+ 88 28.64 +/- 1.10 0.000% * 0.1804% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 581 (3.01, 2.08, 26.60 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 4.44, residual support = 105.1: * O HA ARG+ 88 - QB ARG+ 88 2.48 +/- 0.11 99.995% * 98.3318% (0.90 4.44 105.06) = 100.000% kept QE LYS+ 11 - QB ARG+ 88 13.87 +/- 0.62 0.003% * 0.0740% (0.15 0.02 0.02) = 0.000% HB2 TYR 97 - QB ARG+ 88 19.48 +/- 0.72 0.000% * 0.3841% (0.78 0.02 0.02) = 0.000% HB3 ASN 69 - QB ARG+ 88 22.27 +/- 1.93 0.000% * 0.4754% (0.97 0.02 0.02) = 0.000% HE2 LYS+ 60 - QB ARG+ 88 21.19 +/- 1.44 0.000% * 0.3103% (0.63 0.02 0.02) = 0.000% QE LYS+ 20 - QB ARG+ 88 21.65 +/- 1.07 0.000% * 0.3295% (0.67 0.02 0.02) = 0.000% QE LYS+ 72 - QB ARG+ 88 22.51 +/- 1.18 0.000% * 0.0949% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 582 (2.07, 2.08, 26.60 ppm): 1 diagonal assignment: * QB ARG+ 88 - QB ARG+ 88 (0.90) kept Peak 583 (4.90, 4.91, 54.70 ppm): 1 diagonal assignment: * HA ASP- 89 - HA ASP- 89 (0.91) kept Peak 584 (2.94, 4.91, 54.70 ppm): 8 chemical-shift based assignments, quality = 0.894, support = 2.96, residual support = 39.1: * O HB2 ASP- 89 - HA ASP- 89 3.01 +/- 0.06 89.758% * 96.3757% (0.89 2.96 39.08) = 99.947% kept HD3 ARG+ 88 - HA ASP- 89 4.91 +/- 1.01 10.208% * 0.4458% (0.61 0.02 19.72) = 0.053% HB3 PHE 9 - HA ASP- 89 13.28 +/- 0.43 0.012% * 0.6754% (0.93 0.02 0.02) = 0.000% QE LYS+ 55 - HA ASP- 89 15.42 +/- 0.57 0.005% * 0.6180% (0.85 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 89 12.96 +/- 0.56 0.014% * 0.1063% (0.15 0.02 0.02) = 0.000% QE LYS+ 17 - HA ASP- 89 20.96 +/- 0.96 0.001% * 0.6875% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 48 - HA ASP- 89 19.98 +/- 0.65 0.001% * 0.4733% (0.65 0.02 0.02) = 0.000% HE3 LYS+ 60 - HA ASP- 89 21.75 +/- 1.18 0.001% * 0.6180% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 585 (2.38, 4.91, 54.70 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 2.96, residual support = 39.1: * O T HB3 ASP- 89 - HA ASP- 89 2.67 +/- 0.14 99.979% * 97.9308% (0.89 2.96 39.08) = 100.000% kept HB2 GLN 8 - HA ASP- 89 12.79 +/- 0.34 0.009% * 0.4810% (0.65 0.02 0.02) = 0.000% T QG PRO 35 - HA ASP- 89 12.58 +/- 0.54 0.010% * 0.3139% (0.42 0.02 0.02) = 0.000% HE3 LYS+ 56 - HA ASP- 89 16.23 +/- 1.54 0.002% * 0.6463% (0.87 0.02 0.02) = 0.000% HG3 GLU- 68 - HA ASP- 89 24.57 +/- 0.47 0.000% * 0.6279% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 586 (4.90, 2.95, 40.66 ppm): 2 chemical-shift based assignments, quality = 0.931, support = 2.96, residual support = 39.1: * O T HA ASP- 89 - HB2 ASP- 89 3.01 +/- 0.06 99.999% * 99.6868% (0.93 2.96 39.08) = 100.000% kept HA TYR 97 - HB2 ASP- 89 22.33 +/- 0.80 0.001% * 0.3132% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 587 (2.94, 2.95, 40.66 ppm): 1 diagonal assignment: * HB2 ASP- 89 - HB2 ASP- 89 (0.91) kept Peak 588 (2.38, 2.95, 40.66 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 39.1: * O T HB3 ASP- 89 - HB2 ASP- 89 1.75 +/- 0.00 99.999% * 97.9598% (0.91 3.00 39.08) = 100.000% kept HB2 GLN 8 - HB2 ASP- 89 12.70 +/- 0.79 0.001% * 0.4742% (0.66 0.02 0.02) = 0.000% QG PRO 35 - HB2 ASP- 89 14.17 +/- 0.66 0.000% * 0.3095% (0.43 0.02 0.02) = 0.000% HE3 LYS+ 56 - HB2 ASP- 89 17.20 +/- 1.37 0.000% * 0.6373% (0.89 0.02 0.02) = 0.000% HG3 GLU- 68 - HB2 ASP- 89 23.12 +/- 0.46 0.000% * 0.6191% (0.87 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.90, 2.39, 40.66 ppm): 2 chemical-shift based assignments, quality = 0.931, support = 2.96, residual support = 39.1: * O T HA ASP- 89 - HB3 ASP- 89 2.67 +/- 0.14 100.000% * 99.6868% (0.93 2.96 39.08) = 100.000% kept HA TYR 97 - HB3 ASP- 89 23.41 +/- 0.73 0.000% * 0.3132% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 590 (2.94, 2.39, 40.66 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 3.0, residual support = 39.1: * O HB2 ASP- 89 - HB3 ASP- 89 1.75 +/- 0.00 99.962% * 96.4257% (0.91 3.00 39.08) = 100.000% kept HD3 ARG+ 88 - HB3 ASP- 89 7.24 +/- 1.11 0.036% * 0.4396% (0.62 0.02 19.72) = 0.000% HB3 PHE 9 - HB3 ASP- 89 14.18 +/- 0.60 0.000% * 0.6661% (0.95 0.02 0.02) = 0.000% QE LYS+ 55 - HB3 ASP- 89 14.87 +/- 0.52 0.000% * 0.6095% (0.87 0.02 0.02) = 0.000% HD3 ARG+ 48 - HB3 ASP- 89 17.77 +/- 0.87 0.000% * 0.4668% (0.66 0.02 0.02) = 0.000% QB ASN 29 - HB3 ASP- 89 14.06 +/- 0.53 0.000% * 0.1049% (0.15 0.02 0.02) = 0.000% QE LYS+ 17 - HB3 ASP- 89 20.77 +/- 1.07 0.000% * 0.6781% (0.96 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 ASP- 89 22.51 +/- 1.21 0.000% * 0.6095% (0.87 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.38, 2.39, 40.66 ppm): 1 diagonal assignment: * HB3 ASP- 89 - HB3 ASP- 89 (0.91) kept Peak 592 (5.24, 5.24, 55.38 ppm): 2 diagonal assignments: * HA ARG+ 90 - HA ARG+ 90 (0.91) kept HA PHE 62 - HA PHE 62 (0.08) Peak 593 (2.50, 5.24, 55.38 ppm): 10 chemical-shift based assignments, quality = 0.151, support = 1.85, residual support = 12.2: O T QB PHE 62 - HA PHE 62 2.29 +/- 0.04 79.242% * 21.4894% (0.29 3.60 23.75) = 51.481% kept * O T HB2 ARG+ 90 - HA ARG+ 90 2.87 +/- 0.15 20.713% * 77.4796% (0.89 4.26 123.83) = 48.519% T HB3 ASP- 41 - HA ARG+ 90 8.25 +/- 0.48 0.039% * 0.0607% (0.15 0.02 0.02) = 0.000% T QB PHE 62 - HA ARG+ 90 15.37 +/- 0.37 0.001% * 0.2858% (0.70 0.02 0.02) = 0.000% HG2 GLU- 68 - HA PHE 62 13.68 +/- 0.42 0.002% * 0.1129% (0.28 0.02 0.02) = 0.000% T HB2 ARG+ 90 - HA PHE 62 15.62 +/- 0.44 0.001% * 0.1517% (0.37 0.02 0.02) = 0.000% HG2 GLU- 68 - HA ARG+ 90 21.30 +/- 0.27 0.000% * 0.2704% (0.66 0.02 0.02) = 0.000% T HB3 ASP- 41 - HA PHE 62 15.70 +/- 0.36 0.001% * 0.0254% (0.06 0.02 0.02) = 0.000% HB3 ASN 75 - HA PHE 62 18.56 +/- 0.50 0.000% * 0.0366% (0.09 0.02 0.02) = 0.000% HB3 ASN 75 - HA ARG+ 90 24.26 +/- 0.68 0.000% * 0.0876% (0.21 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 594 (1.83, 5.24, 55.38 ppm): 22 chemical-shift based assignments, quality = 0.913, support = 4.9, residual support = 123.8: * O T HB3 ARG+ 90 - HA ARG+ 90 2.87 +/- 0.10 90.994% * 96.7181% (0.91 4.90 123.83) = 99.990% kept HB ILE 24 - HA PHE 62 5.14 +/- 0.34 3.154% * 0.1737% (0.40 0.02 12.39) = 0.006% QB MET 54 - HA PHE 62 5.34 +/- 0.98 5.135% * 0.0484% (0.11 0.02 2.45) = 0.003% HG3 PRO 33 - HA ARG+ 90 9.15 +/- 0.34 0.089% * 0.2697% (0.62 0.02 0.02) = 0.000% HD3 PRO 25 - HA PHE 62 8.50 +/- 0.29 0.141% * 0.1607% (0.37 0.02 0.02) = 0.000% QB MET 54 - HA ARG+ 90 9.16 +/- 0.93 0.105% * 0.1159% (0.27 0.02 0.02) = 0.000% HG3 PRO 33 - HA PHE 62 9.38 +/- 0.19 0.077% * 0.1126% (0.26 0.02 0.02) = 0.000% HB ILE 24 - HA ARG+ 90 11.77 +/- 0.38 0.020% * 0.4161% (0.96 0.02 0.02) = 0.000% HB3 PRO 33 - HA ARG+ 90 10.38 +/- 0.33 0.041% * 0.1869% (0.43 0.02 0.02) = 0.000% HD3 PRO 25 - HA ARG+ 90 12.03 +/- 0.78 0.018% * 0.3849% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 11 - HA PHE 62 9.32 +/- 0.50 0.085% * 0.0716% (0.17 0.02 0.02) = 0.000% QE MET 10 - HA ARG+ 90 14.06 +/- 0.67 0.007% * 0.4161% (0.96 0.02 0.02) = 0.000% HG2 ARG+ 53 - HA ARG+ 90 11.18 +/- 1.12 0.030% * 0.0825% (0.19 0.02 0.02) = 0.000% HB3 PRO 33 - HA PHE 62 11.46 +/- 0.28 0.023% * 0.0780% (0.18 0.02 0.02) = 0.000% HG LEU 42 - HA ARG+ 90 11.44 +/- 0.50 0.024% * 0.0730% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 53 - HA PHE 62 11.40 +/- 0.72 0.029% * 0.0344% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 11 - HA ARG+ 90 15.26 +/- 1.14 0.005% * 0.1714% (0.40 0.02 0.02) = 0.000% QE MET 10 - HA PHE 62 15.16 +/- 0.58 0.004% * 0.1737% (0.40 0.02 0.02) = 0.000% HG LEU 42 - HA PHE 62 12.82 +/- 1.00 0.013% * 0.0305% (0.07 0.02 0.02) = 0.000% T HB3 ARG+ 90 - HA PHE 62 16.79 +/- 0.44 0.002% * 0.1647% (0.38 0.02 0.02) = 0.000% QB LYS+ 72 - HA PHE 62 15.55 +/- 0.40 0.004% * 0.0344% (0.08 0.02 0.02) = 0.000% QB LYS+ 72 - HA ARG+ 90 20.51 +/- 0.27 0.001% * 0.0825% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 595 (5.24, 2.51, 30.60 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.26, residual support = 123.8: * O T HA ARG+ 90 - HB2 ARG+ 90 2.87 +/- 0.15 92.475% * 99.5056% (0.93 4.26 123.83) = 99.977% kept HA THR 39 - HB2 ARG+ 90 4.58 +/- 0.32 6.794% * 0.2992% (0.59 0.02 0.02) = 0.022% HA PHE 32 - HB2 ARG+ 90 6.53 +/- 0.47 0.727% * 0.0976% (0.19 0.02 0.02) = 0.001% T HA PHE 62 - HB2 ARG+ 90 15.62 +/- 0.44 0.004% * 0.0976% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.50, 2.51, 30.60 ppm): 1 diagonal assignment: * HB2 ARG+ 90 - HB2 ARG+ 90 (0.90) kept Peak 597 (1.83, 2.51, 30.60 ppm): 11 chemical-shift based assignments, quality = 0.927, support = 6.28, residual support = 123.8: * O T HB3 ARG+ 90 - HB2 ARG+ 90 1.75 +/- 0.00 99.969% * 98.2558% (0.93 6.28 123.83) = 100.000% kept HG3 PRO 33 - HB2 ARG+ 90 8.19 +/- 0.20 0.010% * 0.2139% (0.63 0.02 0.02) = 0.000% HB3 PRO 33 - HB2 ARG+ 90 9.13 +/- 0.20 0.005% * 0.1483% (0.44 0.02 0.02) = 0.000% QB MET 54 - HB2 ARG+ 90 8.79 +/- 1.06 0.008% * 0.0920% (0.27 0.02 0.02) = 0.000% HG2 ARG+ 53 - HB2 ARG+ 90 9.28 +/- 1.06 0.005% * 0.0655% (0.19 0.02 0.02) = 0.000% HB ILE 24 - HB2 ARG+ 90 12.53 +/- 0.46 0.001% * 0.3300% (0.98 0.02 0.02) = 0.000% HD3 PRO 25 - HB2 ARG+ 90 13.60 +/- 0.79 0.000% * 0.3053% (0.90 0.02 0.02) = 0.000% HG LEU 42 - HB2 ARG+ 90 11.70 +/- 0.56 0.001% * 0.0579% (0.17 0.02 0.02) = 0.000% QE MET 10 - HB2 ARG+ 90 16.03 +/- 0.65 0.000% * 0.3300% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 11 - HB2 ARG+ 90 16.71 +/- 1.27 0.000% * 0.1360% (0.40 0.02 0.02) = 0.000% QB LYS+ 72 - HB2 ARG+ 90 20.18 +/- 0.26 0.000% * 0.0655% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 598 (5.24, 1.83, 30.60 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.9, residual support = 123.8: * O T HA ARG+ 90 - HB3 ARG+ 90 2.87 +/- 0.10 97.463% * 99.5697% (0.93 4.90 123.83) = 99.994% kept HA THR 39 - HB3 ARG+ 90 5.55 +/- 0.25 2.015% * 0.2604% (0.59 0.02 0.02) = 0.005% HA PHE 32 - HB3 ARG+ 90 6.92 +/- 0.40 0.520% * 0.0850% (0.19 0.02 0.02) = 0.000% T HA PHE 62 - HB3 ARG+ 90 16.79 +/- 0.44 0.002% * 0.0850% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.50, 1.83, 30.60 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 6.28, residual support = 123.8: * O T HB2 ARG+ 90 - HB3 ARG+ 90 1.75 +/- 0.00 99.992% * 99.3864% (0.90 6.28 123.83) = 100.000% kept HB3 ASP- 41 - HB3 ARG+ 90 8.56 +/- 0.48 0.008% * 0.0529% (0.15 0.02 0.02) = 0.000% QB PHE 62 - HB3 ARG+ 90 16.21 +/- 0.37 0.000% * 0.2489% (0.71 0.02 0.02) = 0.000% HG2 GLU- 68 - HB3 ARG+ 90 22.21 +/- 0.41 0.000% * 0.2355% (0.67 0.02 0.02) = 0.000% HB3 ASN 75 - HB3 ARG+ 90 26.17 +/- 0.68 0.000% * 0.0763% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.83, 1.83, 30.60 ppm): 1 diagonal assignment: * HB3 ARG+ 90 - HB3 ARG+ 90 (0.93) kept Peak 601 (5.36, 5.37, 63.71 ppm): 1 diagonal assignment: * HA THR 91 - HA THR 91 (0.91) kept Peak 602 (5.84, 5.85, 56.17 ppm): 1 diagonal assignment: * HA PHE 92 - HA PHE 92 (0.90) kept Peak 603 (3.06, 5.85, 56.17 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 3.92, residual support = 54.9: * O HB2 PHE 92 - HA PHE 92 2.92 +/- 0.24 99.822% * 99.2921% (0.93 3.92 54.89) = 99.999% kept QB PHE 32 - HA PHE 92 10.20 +/- 0.29 0.062% * 0.5068% (0.93 0.02 0.02) = 0.000% HB2 PHE 9 - HA PHE 92 9.11 +/- 0.45 0.116% * 0.2011% (0.37 0.02 0.16) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.79, 5.85, 56.17 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 4.0, residual support = 54.9: * O T HB3 PHE 92 - HA PHE 92 2.79 +/- 0.14 99.818% * 98.7897% (0.90 4.00 54.89) = 100.000% kept HB2 TYR 31 - HA PHE 92 8.86 +/- 0.86 0.117% * 0.1191% (0.22 0.02 0.02) = 0.000% HB2 PHE 28 - HA PHE 92 10.04 +/- 0.41 0.051% * 0.2605% (0.48 0.02 0.02) = 0.000% HB2 TYR 81 - HA PHE 92 13.63 +/- 0.34 0.008% * 0.5062% (0.93 0.02 0.02) = 0.000% HB2 ASP- 73 - HA PHE 92 14.21 +/- 0.40 0.006% * 0.3245% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 606 (3.06, 3.07, 42.80 ppm): 1 diagonal assignment: * HB2 PHE 92 - HB2 PHE 92 (0.91) kept Peak 607 (2.79, 3.07, 42.80 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 3.89, residual support = 54.9: * O T HB3 PHE 92 - HB2 PHE 92 1.75 +/- 0.00 99.994% * 98.7557% (0.89 3.89 54.89) = 100.000% kept HB2 PHE 28 - HB2 PHE 92 11.18 +/- 0.89 0.002% * 0.2678% (0.47 0.02 0.02) = 0.000% HB2 TYR 31 - HB2 PHE 92 10.29 +/- 0.90 0.003% * 0.1225% (0.21 0.02 0.02) = 0.000% HB2 ASP- 73 - HB2 PHE 92 12.49 +/- 0.46 0.001% * 0.3337% (0.59 0.02 0.02) = 0.000% HB2 TYR 81 - HB2 PHE 92 14.34 +/- 1.14 0.000% * 0.5204% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 608 (5.84, 2.80, 42.80 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 4.0, residual support = 54.9: * O T HA PHE 92 - HB3 PHE 92 2.79 +/- 0.14 99.924% * 99.7370% (0.90 4.00 54.89) = 100.000% kept HA MET 10 - HB3 PHE 92 9.32 +/- 0.48 0.076% * 0.2630% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 609 (3.06, 2.80, 42.80 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 3.89, residual support = 54.9: * O T HB2 PHE 92 - HB3 PHE 92 1.75 +/- 0.00 99.995% * 99.2869% (0.93 3.89 54.89) = 100.000% kept QB PHE 32 - HB3 PHE 92 10.73 +/- 0.35 0.002% * 0.5105% (0.93 0.02 0.02) = 0.000% HB2 PHE 9 - HB3 PHE 92 10.00 +/- 0.59 0.003% * 0.2026% (0.37 0.02 0.16) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 610 (2.79, 2.80, 42.80 ppm): 1 diagonal assignment: * HB3 PHE 92 - HB3 PHE 92 (0.90) kept Peak 611 (5.27, 5.27, 57.81 ppm): 1 diagonal assignment: * HA TYR 93 - HA TYR 93 (1.00) kept Peak 612 (2.89, 5.27, 57.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 4.33, residual support = 59.9: * O T HB2 TYR 93 - HA TYR 93 2.94 +/- 0.05 99.990% * 99.7900% (0.92 4.33 59.88) = 100.000% kept HB2 ASN 75 - HA TYR 93 14.88 +/- 0.52 0.006% * 0.1112% (0.22 0.02 0.02) = 0.000% QB ASN 29 - HA TYR 93 16.36 +/- 0.46 0.003% * 0.0988% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 613 (5.27, 2.90, 40.29 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 4.33, residual support = 59.9: * O T HA TYR 93 - HB2 TYR 93 2.94 +/- 0.05 99.980% * 99.0504% (0.99 4.33 59.88) = 100.000% kept HA VAL 52 - HB2 TYR 93 13.59 +/- 0.44 0.011% * 0.4576% (0.99 0.02 0.02) = 0.000% HA PHE 62 - HB2 TYR 93 16.63 +/- 0.41 0.003% * 0.3505% (0.76 0.02 0.02) = 0.000% HA THR 39 - HB2 TYR 93 14.86 +/- 0.90 0.007% * 0.1415% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 614 (2.89, 2.90, 40.29 ppm): 1 diagonal assignment: * HB2 TYR 93 - HB2 TYR 93 (0.91) kept Peak 615 (5.02, 5.03, 60.30 ppm): 1 diagonal assignment: * HA VAL 94 - HA VAL 94 (0.90) kept Peak 616 (1.60, 5.03, 60.30 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 3.65, residual support = 57.3: * O T HB VAL 94 - HA VAL 94 2.84 +/- 0.15 99.461% * 98.0377% (0.88 3.65 57.28) = 99.997% kept HB ILE 96 - HA VAL 94 7.72 +/- 0.29 0.269% * 0.5534% (0.90 0.02 0.02) = 0.002% HG LEU 43 - HA VAL 94 8.64 +/- 0.79 0.162% * 0.4800% (0.78 0.02 31.91) = 0.001% QG LYS+ 80 - HA VAL 94 9.17 +/- 0.60 0.097% * 0.3154% (0.52 0.02 0.02) = 0.000% QG ARG+ 90 - HA VAL 94 13.42 +/- 0.70 0.010% * 0.1335% (0.22 0.02 0.02) = 0.000% QB LEU 26 - HA VAL 94 17.76 +/- 0.36 0.002% * 0.4800% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 617 (5.02, 1.61, 34.06 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 3.65, residual support = 57.3: * O T HA VAL 94 - HB VAL 94 2.84 +/- 0.15 99.977% * 98.9228% (0.91 3.65 57.28) = 100.000% kept HA PHE 9 - HB VAL 94 12.77 +/- 0.54 0.013% * 0.5864% (0.99 0.02 0.02) = 0.000% HA LEU 63 - HB VAL 94 13.22 +/- 0.36 0.011% * 0.4909% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 618 (1.60, 1.61, 34.06 ppm): 1 diagonal assignment: * HB VAL 94 - HB VAL 94 (0.89) kept Peak 619 (4.12, 4.13, 61.01 ppm): 1 diagonal assignment: * HA ILE 95 - HA ILE 95 (0.89) kept Peak 620 (1.75, 4.13, 61.01 ppm): 10 chemical-shift based assignments, quality = 0.889, support = 5.75, residual support = 231.8: * O T HB ILE 95 - HA ILE 95 3.02 +/- 0.00 99.748% * 98.1929% (0.89 5.75 231.77) = 100.000% kept HG LEU 82 - HA ILE 95 8.33 +/- 0.30 0.230% * 0.0949% (0.25 0.02 0.02) = 0.000% HB ILE 14 - HA ILE 95 16.00 +/- 0.70 0.005% * 0.2310% (0.60 0.02 0.02) = 0.000% T HB2 ARG+ 48 - HA ILE 95 14.00 +/- 0.42 0.010% * 0.0754% (0.20 0.02 0.02) = 0.000% HB VAL 61 - HA ILE 95 20.15 +/- 0.53 0.001% * 0.3799% (0.99 0.02 0.02) = 0.000% T HB3 PRO 25 - HA ILE 95 18.73 +/- 0.50 0.002% * 0.2003% (0.52 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ILE 95 18.93 +/- 0.58 0.002% * 0.1707% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA ILE 95 22.17 +/- 0.29 0.001% * 0.3808% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA ILE 95 20.07 +/- 0.54 0.001% * 0.1565% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 55 - HA ILE 95 23.36 +/- 0.61 0.000% * 0.1175% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 621 (4.12, 1.76, 40.80 ppm): 6 chemical-shift based assignments, quality = 0.889, support = 5.75, residual support = 231.8: * O T HA ILE 95 - HB ILE 95 3.02 +/- 0.00 99.993% * 98.3932% (0.89 5.75 231.77) = 100.000% kept QB SER 19 - HB ILE 95 17.87 +/- 0.61 0.002% * 0.3055% (0.79 0.02 0.02) = 0.000% HB THR 39 - HB ILE 95 19.53 +/- 0.71 0.001% * 0.3807% (0.99 0.02 0.02) = 0.000% HA LEU 26 - HB ILE 95 19.39 +/- 0.37 0.001% * 0.3055% (0.79 0.02 0.02) = 0.000% HA GLU- 16 - HB ILE 95 20.70 +/- 0.51 0.001% * 0.3682% (0.96 0.02 0.02) = 0.000% HA GLU- 30 - HB ILE 95 21.22 +/- 0.50 0.001% * 0.2468% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.75, 1.76, 40.80 ppm): 1 diagonal assignment: * HB ILE 95 - HB ILE 95 (0.89) kept Peak 623 (4.65, 4.66, 60.58 ppm): 1 diagonal assignment: * HA ILE 96 - HA ILE 96 (0.91) kept Peak 624 (1.60, 4.66, 60.58 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 4.94, residual support = 97.2: * O T HB ILE 96 - HA ILE 96 2.99 +/- 0.02 95.422% * 98.5392% (0.85 4.94 97.23) = 99.987% kept QG LYS+ 80 - HA ILE 96 5.19 +/- 0.33 3.812% * 0.2520% (0.54 0.02 5.85) = 0.010% HB VAL 94 - HA ILE 96 7.06 +/- 0.82 0.755% * 0.3860% (0.82 0.02 0.02) = 0.003% HG LEU 43 - HA ILE 96 14.26 +/- 0.69 0.009% * 0.3401% (0.72 0.02 0.02) = 0.000% QB LEU 26 - HA ILE 96 20.66 +/- 0.47 0.001% * 0.3717% (0.79 0.02 0.02) = 0.000% QG ARG+ 90 - HA ILE 96 18.75 +/- 0.73 0.002% * 0.1110% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 625 (4.65, 1.61, 39.60 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 4.94, residual support = 97.2: * O T HA ILE 96 - HB ILE 96 2.99 +/- 0.02 99.954% * 99.2964% (0.96 4.94 97.23) = 100.000% kept HA GLU- 77 - HB ILE 96 10.83 +/- 0.33 0.046% * 0.3026% (0.72 0.02 0.02) = 0.000% HA ASP- 3 - HB ILE 96 28.07 +/- 1.46 0.000% * 0.3185% (0.76 0.02 0.02) = 0.000% HA PRO 37 - HB ILE 96 26.95 +/- 0.51 0.000% * 0.0825% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.60, 1.61, 39.60 ppm): 1 diagonal assignment: * HB ILE 96 - HB ILE 96 (0.89) kept Peak 627 (4.88, 4.89, 57.23 ppm): 2 diagonal assignments: * HA TYR 97 - HA TYR 97 (0.91) kept HA ASP- 78 - HA ASP- 78 (0.09) Peak 628 (3.00, 4.89, 57.23 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 2.99, residual support = 46.1: * O HB2 TYR 97 - HA TYR 97 3.04 +/- 0.01 99.655% * 96.9164% (0.89 2.99 46.07) = 99.999% kept QE LYS+ 72 - HA ASP- 78 8.72 +/- 0.42 0.188% * 0.1009% (0.14 0.02 0.02) = 0.000% QE LYS+ 11 - HA TYR 97 11.96 +/- 1.10 0.032% * 0.4434% (0.61 0.02 0.02) = 0.000% HB2 TYR 97 - HA ASP- 78 11.36 +/- 0.40 0.037% * 0.1315% (0.18 0.02 0.02) = 0.000% QE LYS+ 11 - HA ASP- 78 11.05 +/- 0.98 0.051% * 0.0899% (0.12 0.02 0.02) = 0.000% QE LYS+ 72 - HA TYR 97 14.93 +/- 0.30 0.007% * 0.4977% (0.69 0.02 0.02) = 0.000% QE LYS+ 20 - HA ASP- 78 13.18 +/- 1.40 0.019% * 0.1378% (0.19 0.02 0.02) = 0.000% QE LYS+ 20 - HA TYR 97 20.84 +/- 0.78 0.001% * 0.6794% (0.94 0.02 0.02) = 0.000% HB3 ASN 69 - HA TYR 97 20.31 +/- 0.44 0.001% * 0.4709% (0.65 0.02 0.02) = 0.000% HB3 ASN 69 - HA ASP- 78 17.44 +/- 0.42 0.003% * 0.0955% (0.13 0.02 0.02) = 0.000% HA ARG+ 88 - HA TYR 97 20.78 +/- 0.51 0.001% * 0.2573% (0.36 0.02 0.02) = 0.000% HE2 LYS+ 60 - HA ASP- 78 17.76 +/- 1.93 0.003% * 0.0214% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 60 - HA TYR 97 23.61 +/- 2.23 0.001% * 0.1058% (0.15 0.02 0.02) = 0.000% HA ARG+ 88 - HA ASP- 78 26.68 +/- 0.60 0.000% * 0.0522% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.71, 4.89, 57.23 ppm): 8 chemical-shift based assignments, quality = 0.724, support = 2.05, residual support = 36.5: * O T HB3 TYR 97 - HA TYR 97 2.76 +/- 0.02 31.894% * 87.7361% (0.91 2.58 46.07) = 79.253% kept O T QB ASP- 78 - HA ASP- 78 2.43 +/- 0.09 68.018% * 10.7695% (0.12 2.49 15.02) = 20.746% HB2 ASN 100 - HA TYR 97 8.04 +/- 0.88 0.068% * 0.4835% (0.65 0.02 0.02) = 0.001% HB2 ASN 100 - HA ASP- 78 10.08 +/- 0.51 0.014% * 0.0980% (0.13 0.02 0.02) = 0.000% T QB ASP- 78 - HA TYR 97 13.94 +/- 0.30 0.002% * 0.4270% (0.57 0.02 0.02) = 0.000% T HB3 TYR 97 - HA ASP- 78 12.46 +/- 0.51 0.004% * 0.1377% (0.19 0.02 0.02) = 0.000% QB ASP- 3 - HA TYR 97 24.81 +/- 1.56 0.000% * 0.2894% (0.39 0.02 0.02) = 0.000% QB ASP- 3 - HA ASP- 78 29.34 +/- 2.07 0.000% * 0.0587% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.88, 3.01, 41.24 ppm): 3 chemical-shift based assignments, quality = 0.931, support = 2.99, residual support = 46.1: * O T HA TYR 97 - HB2 TYR 97 3.04 +/- 0.01 99.962% * 99.5276% (0.93 2.99 46.07) = 100.000% kept T HA ASP- 78 - HB2 TYR 97 11.36 +/- 0.40 0.037% * 0.3359% (0.47 0.02 0.02) = 0.000% HA ASP- 89 - HB2 TYR 97 23.27 +/- 0.38 0.000% * 0.1365% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 631 (3.00, 3.01, 41.24 ppm): 1 diagonal assignment: * HB2 TYR 97 - HB2 TYR 97 (0.91) kept Peak 632 (2.71, 3.01, 41.24 ppm): 4 chemical-shift based assignments, quality = 0.931, support = 3.6, residual support = 46.1: * O T HB3 TYR 97 - HB2 TYR 97 1.75 +/- 0.00 99.991% * 99.0275% (0.93 3.60 46.07) = 100.000% kept HB2 ASN 100 - HB2 TYR 97 8.70 +/- 0.92 0.008% * 0.3919% (0.66 0.02 0.02) = 0.000% T QB ASP- 78 - HB2 TYR 97 12.33 +/- 0.33 0.001% * 0.3460% (0.59 0.02 0.02) = 0.000% QB ASP- 3 - HB2 TYR 97 23.96 +/- 1.71 0.000% * 0.2345% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 633 (4.88, 2.72, 41.24 ppm): 6 chemical-shift based assignments, quality = 0.613, support = 1.73, residual support = 30.9: * O T HA TYR 97 - HB3 TYR 97 2.76 +/- 0.02 31.921% * 80.6921% (0.91 2.58 46.07) = 67.152% kept O T HA ASP- 78 - QB ASP- 78 2.43 +/- 0.09 68.073% * 18.5092% (0.22 2.49 15.02) = 32.848% T HA ASP- 78 - HB3 TYR 97 12.46 +/- 0.51 0.004% * 0.3151% (0.46 0.02 0.02) = 0.000% T HA TYR 97 - QB ASP- 78 13.94 +/- 0.30 0.002% * 0.2950% (0.43 0.02 0.02) = 0.000% HA ASP- 89 - HB3 TYR 97 24.40 +/- 0.39 0.000% * 0.1281% (0.19 0.02 0.02) = 0.000% HA ASP- 89 - QB ASP- 78 27.34 +/- 0.36 0.000% * 0.0605% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 634 (3.00, 2.72, 41.24 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.6, residual support = 46.1: * O HB2 TYR 97 - HB3 TYR 97 1.75 +/- 0.00 99.981% * 96.7485% (0.89 3.60 46.07) = 100.000% kept QE LYS+ 72 - QB ASP- 78 7.88 +/- 0.36 0.013% * 0.1950% (0.32 0.02 0.02) = 0.000% QE LYS+ 11 - HB3 TYR 97 11.25 +/- 1.08 0.002% * 0.3679% (0.61 0.02 0.02) = 0.000% QE LYS+ 20 - QB ASP- 78 11.82 +/- 1.39 0.001% * 0.2661% (0.44 0.02 0.02) = 0.000% QE LYS+ 11 - QB ASP- 78 11.68 +/- 0.81 0.001% * 0.1737% (0.29 0.02 0.02) = 0.000% HB2 TYR 97 - QB ASP- 78 12.33 +/- 0.33 0.001% * 0.2540% (0.42 0.02 0.02) = 0.000% QE LYS+ 72 - HB3 TYR 97 15.58 +/- 0.36 0.000% * 0.4129% (0.69 0.02 0.02) = 0.000% HB3 ASN 69 - QB ASP- 78 16.23 +/- 0.45 0.000% * 0.1844% (0.31 0.02 0.02) = 0.000% QE LYS+ 20 - HB3 TYR 97 20.89 +/- 0.96 0.000% * 0.5636% (0.94 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 TYR 97 21.71 +/- 0.46 0.000% * 0.3906% (0.65 0.02 0.02) = 0.000% HA ARG+ 88 - HB3 TYR 97 21.28 +/- 0.61 0.000% * 0.2134% (0.36 0.02 0.02) = 0.000% HE2 LYS+ 60 - QB ASP- 78 16.86 +/- 1.55 0.000% * 0.0414% (0.07 0.02 0.02) = 0.000% HE2 LYS+ 60 - HB3 TYR 97 22.30 +/- 2.18 0.000% * 0.0877% (0.15 0.02 0.02) = 0.000% HA ARG+ 88 - QB ASP- 78 25.97 +/- 0.47 0.000% * 0.1008% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 635 (2.71, 2.72, 41.24 ppm): 2 diagonal assignments: * HB3 TYR 97 - HB3 TYR 97 (0.91) kept QB ASP- 78 - QB ASP- 78 (0.27) Peak 636 (4.71, 3.15, 31.00 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 1.0: * O HA HIS 99 - QB HIS 99 2.43 +/- 0.16 99.999% * 95.3771% (0.98 1.00 1.00) = 100.000% kept HA LYS+ 20 - QB HIS 99 19.38 +/- 0.98 0.000% * 1.5274% (0.78 0.02 0.02) = 0.000% HA ARG+ 53 - QB HIS 99 24.23 +/- 0.67 0.000% * 1.5274% (0.78 0.02 0.02) = 0.000% HA ALA 34 - QB HIS 99 32.01 +/- 0.77 0.000% * 1.2340% (0.63 0.02 0.02) = 0.000% HA PRO 37 - QB HIS 99 29.92 +/- 0.63 0.000% * 0.3341% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 637 (3.14, 3.15, 31.00 ppm): 1 diagonal assignment: * QB HIS 99 - QB HIS 99 (0.90) kept Peak 638 (4.46, 4.47, 53.49 ppm): 2 diagonal assignments: * HA ASN 100 - HA ASN 100 (0.91) kept HA ASN 74 - HA ASN 74 (0.86) Peak 639 (2.72, 4.47, 53.49 ppm): 8 chemical-shift based assignments, quality = 0.895, support = 1.31, residual support = 7.22: * O T HB2 ASN 100 - HA ASN 100 2.65 +/- 0.22 98.426% * 92.5448% (0.89 1.31 7.23) = 99.976% kept T HB2 ASN 100 - HA ASN 74 5.68 +/- 0.63 1.397% * 1.3968% (0.88 0.02 0.02) = 0.021% HB3 TYR 97 - HA ASN 100 8.45 +/- 0.65 0.112% * 1.4452% (0.91 0.02 0.02) = 0.002% QB ASP- 78 - HA ASN 100 9.77 +/- 0.74 0.048% * 1.3430% (0.85 0.02 0.02) = 0.001% QB ASP- 78 - HA ASN 74 12.36 +/- 0.18 0.011% * 1.3243% (0.84 0.02 0.02) = 0.000% HB3 TYR 97 - HA ASN 74 13.39 +/- 0.34 0.007% * 1.4250% (0.90 0.02 0.02) = 0.000% QB ASP- 3 - HA ASN 74 29.13 +/- 2.10 0.000% * 0.2586% (0.16 0.02 0.02) = 0.000% QB ASP- 3 - HA ASN 100 29.93 +/- 1.96 0.000% * 0.2623% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 640 (2.58, 4.47, 53.49 ppm): 12 chemical-shift based assignments, quality = 0.895, support = 1.31, residual support = 7.22: * O T HB3 ASN 100 - HA ASN 100 2.49 +/- 0.20 98.346% * 89.8904% (0.89 1.31 7.23) = 99.982% kept T HB3 ASN 100 - HA ASN 74 5.57 +/- 0.42 0.976% * 1.3567% (0.88 0.02 0.02) = 0.015% HA VAL 71 - HA ASN 74 5.97 +/- 0.16 0.575% * 0.3193% (0.21 0.02 0.02) = 0.002% HB3 PHE 13 - HA ASN 100 8.99 +/- 1.27 0.059% * 0.3627% (0.24 0.02 0.02) = 0.000% HB3 PHE 13 - HA ASN 74 10.67 +/- 0.60 0.020% * 0.3576% (0.23 0.02 0.02) = 0.000% HA VAL 71 - HA ASN 100 10.56 +/- 0.45 0.018% * 0.3238% (0.21 0.02 0.02) = 0.000% T HG3 MET 10 - HA ASN 100 13.94 +/- 0.72 0.004% * 1.3760% (0.89 0.02 0.02) = 0.000% T HG3 MET 10 - HA ASN 74 15.59 +/- 0.53 0.002% * 1.3567% (0.88 0.02 0.02) = 0.000% HD3 PRO 35 - HA ASN 74 28.54 +/- 0.49 0.000% * 1.3842% (0.90 0.02 0.02) = 0.000% HD3 PRO 35 - HA ASN 100 30.92 +/- 0.87 0.000% * 1.4038% (0.91 0.02 0.02) = 0.000% T HG2 MET 1 - HA ASN 74 36.60 +/- 2.50 0.000% * 0.9278% (0.60 0.02 0.02) = 0.000% T HG2 MET 1 - HA ASN 100 37.72 +/- 2.89 0.000% * 0.9410% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 641 (4.46, 2.73, 38.76 ppm): 8 chemical-shift based assignments, quality = 0.931, support = 1.31, residual support = 7.22: * O T HA ASN 100 - HB2 ASN 100 2.65 +/- 0.22 98.596% * 92.5098% (0.93 1.31 7.23) = 99.979% kept T HA ASN 74 - HB2 ASN 100 5.68 +/- 0.63 1.399% * 1.3545% (0.89 0.02 0.02) = 0.021% HA ASN 69 - HB2 ASN 100 14.55 +/- 0.41 0.004% * 1.3880% (0.91 0.02 0.02) = 0.000% HA VAL 61 - HB2 ASN 100 24.79 +/- 0.48 0.000% * 1.3545% (0.89 0.02 0.02) = 0.000% HA VAL 7 - HB2 ASN 100 23.15 +/- 0.92 0.000% * 0.7720% (0.51 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 ASN 100 25.80 +/- 0.55 0.000% * 1.1214% (0.74 0.02 0.02) = 0.000% HA TYR 31 - HB2 ASN 100 27.73 +/- 0.99 0.000% * 0.9492% (0.62 0.02 0.02) = 0.000% HA MET 1 - HB2 ASN 100 35.89 +/- 2.19 0.000% * 0.5507% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 642 (2.72, 2.73, 38.76 ppm): 1 diagonal assignment: * HB2 ASN 100 - HB2 ASN 100 (0.91) kept Peak 643 (2.58, 2.73, 38.76 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 1.0, residual support = 7.23: * O T HB3 ASN 100 - HB2 ASN 100 1.75 +/- 0.00 99.987% * 93.9796% (0.91 1.00 7.23) = 100.000% kept HB3 PHE 13 - HB2 ASN 100 9.07 +/- 1.16 0.007% * 0.4955% (0.24 0.02 0.02) = 0.000% HA VAL 71 - HB2 ASN 100 9.04 +/- 0.48 0.006% * 0.4424% (0.21 0.02 0.02) = 0.000% HG3 MET 10 - HB2 ASN 100 13.94 +/- 1.00 0.000% * 1.8796% (0.91 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 ASN 100 30.13 +/- 0.65 0.000% * 1.9176% (0.93 0.02 0.02) = 0.000% HG2 MET 1 - HB2 ASN 100 37.13 +/- 2.71 0.000% * 1.2854% (0.62 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 644 (4.46, 2.59, 38.76 ppm): 8 chemical-shift based assignments, quality = 0.931, support = 1.31, residual support = 7.22: * O T HA ASN 100 - HB3 ASN 100 2.49 +/- 0.20 99.012% * 92.5098% (0.93 1.31 7.23) = 99.985% kept T HA ASN 74 - HB3 ASN 100 5.57 +/- 0.42 0.984% * 1.3545% (0.89 0.02 0.02) = 0.015% T HA ASN 69 - HB3 ASN 100 14.36 +/- 0.36 0.003% * 1.3880% (0.91 0.02 0.02) = 0.000% HA VAL 61 - HB3 ASN 100 24.34 +/- 0.54 0.000% * 1.3545% (0.89 0.02 0.02) = 0.000% HA VAL 7 - HB3 ASN 100 22.77 +/- 0.59 0.000% * 0.7720% (0.51 0.02 0.02) = 0.000% T HA LYS+ 60 - HB3 ASN 100 25.35 +/- 0.72 0.000% * 1.1214% (0.74 0.02 0.02) = 0.000% HA TYR 31 - HB3 ASN 100 27.32 +/- 0.65 0.000% * 0.9492% (0.62 0.02 0.02) = 0.000% T HA MET 1 - HB3 ASN 100 35.52 +/- 1.86 0.000% * 0.5507% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 645 (2.72, 2.59, 38.76 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 1.0, residual support = 7.23: * O T HB2 ASN 100 - HB3 ASN 100 1.75 +/- 0.00 99.991% * 95.8710% (0.91 1.00 7.23) = 100.000% kept HB3 TYR 97 - HB3 ASN 100 9.08 +/- 0.66 0.006% * 1.9562% (0.93 0.02 0.02) = 0.000% QB ASP- 78 - HB3 ASN 100 10.05 +/- 0.28 0.003% * 1.8178% (0.87 0.02 0.02) = 0.000% QB ASP- 3 - HB3 ASN 100 29.13 +/- 1.60 0.000% * 0.3550% (0.17 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.58, 2.59, 38.76 ppm): 1 diagonal assignment: * HB3 ASN 100 - HB3 ASN 100 (0.91) kept Peak 647 (3.80, 4.96, 57.00 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 2.96, residual support = 18.4: * O T HB3 SER 21 - HA SER 21 2.61 +/- 0.07 99.992% * 98.9780% (0.85 2.96 18.44) = 100.000% kept HB3 SER 46 - HA PHE 84 13.29 +/- 0.67 0.006% * 0.2002% (0.25 0.02 0.02) = 0.000% HB3 SER 46 - HA SER 21 19.39 +/- 0.56 0.001% * 0.5977% (0.76 0.02 0.02) = 0.000% T HB3 SER 21 - HA PHE 84 16.58 +/- 0.73 0.002% * 0.2242% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 648 (3.88, 4.96, 57.00 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.3, residual support = 18.4: * O T HB2 SER 21 - HA SER 21 2.35 +/- 0.06 98.930% * 97.7137% (0.85 3.30 18.44) = 99.993% kept HA VAL 65 - HA SER 21 5.23 +/- 0.52 1.043% * 0.6549% (0.94 0.02 0.02) = 0.007% QD PRO 12 - HA SER 21 11.19 +/- 0.56 0.009% * 0.6376% (0.91 0.02 0.02) = 0.000% QD PRO 12 - HA PHE 84 10.23 +/- 0.42 0.015% * 0.2135% (0.31 0.02 0.02) = 0.000% T HB2 SER 21 - HA PHE 84 16.01 +/- 0.59 0.001% * 0.1984% (0.28 0.02 0.02) = 0.000% HA VAL 65 - HA PHE 84 16.44 +/- 0.45 0.001% * 0.2193% (0.31 0.02 0.02) = 0.000% HA MET 101 - HA PHE 84 18.34 +/- 1.87 0.001% * 0.0910% (0.13 0.02 0.02) = 0.000% HA MET 101 - HA SER 21 21.12 +/- 0.84 0.000% * 0.2716% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 649 (4.95, 3.81, 66.29 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 2.96, residual support = 18.4: * O T HA SER 21 - HB3 SER 21 2.61 +/- 0.07 99.998% * 99.3414% (0.96 2.96 18.44) = 100.000% kept T HA PHE 84 - HB3 SER 21 16.58 +/- 0.73 0.002% * 0.6586% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.23, 0.80, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 6.0, residual support = 230.8: * O T QD1 LEU 22 - HG LEU 22 2.11 +/- 0.01 99.783% * 99.6496% (0.87 6.00 230.76) = 99.999% kept QG2 VAL 94 - HG LEU 22 6.32 +/- 0.89 0.217% * 0.3504% (0.91 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 652 (0.23, 0.24, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 22 - QD1 LEU 22 (0.89) kept Peak 653 (0.56, 0.56, 23.09 ppm): 2 diagonal assignments: QD2 LEU 63 - QD2 LEU 63 (0.89) kept * QD2 LEU 22 - QD2 LEU 22 (0.89) Peak 654 (0.79, 0.56, 23.09 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 6.24, residual support = 230.7: * O T HG LEU 22 - QD2 LEU 22 2.11 +/- 0.02 94.821% * 97.5842% (0.94 6.24 230.76) = 99.991% kept HG13 ILE 24 - QD2 LEU 22 4.34 +/- 0.93 4.017% * 0.1483% (0.44 0.02 2.86) = 0.006% T HG LEU 22 - QD2 LEU 63 5.59 +/- 0.59 0.349% * 0.2831% (0.85 0.02 47.57) = 0.001% QG2 VAL 61 - QD2 LEU 63 5.61 +/- 0.25 0.276% * 0.2934% (0.88 0.02 0.02) = 0.001% HG13 ILE 24 - QD2 LEU 63 5.36 +/- 0.35 0.386% * 0.1342% (0.40 0.02 7.25) = 0.001% HB2 LEU 76 - QD2 LEU 22 7.04 +/- 0.58 0.080% * 0.3192% (0.96 0.02 0.02) = 0.000% QG2 VAL 61 - QD2 LEU 22 7.76 +/- 0.48 0.040% * 0.3242% (0.97 0.02 0.02) = 0.000% QG2 ILE 96 - QD2 LEU 22 8.48 +/- 0.44 0.024% * 0.3279% (0.98 0.02 0.02) = 0.000% HB2 LEU 76 - QD2 LEU 63 10.59 +/- 0.27 0.006% * 0.2888% (0.87 0.02 0.02) = 0.000% QG2 ILE 96 - QD2 LEU 63 12.38 +/- 0.26 0.002% * 0.2967% (0.89 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 655 (0.23, 0.56, 23.09 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 6.26, residual support = 230.7: * O T QD1 LEU 22 - QD2 LEU 22 2.06 +/- 0.05 98.084% * 99.0774% (0.89 6.26 230.76) = 99.994% kept T QD1 LEU 22 - QD2 LEU 63 4.29 +/- 0.45 1.489% * 0.2865% (0.80 0.02 47.57) = 0.004% QG2 VAL 94 - QD2 LEU 22 5.53 +/- 0.58 0.343% * 0.3340% (0.94 0.02 0.02) = 0.001% QG2 VAL 94 - QD2 LEU 63 6.71 +/- 0.19 0.085% * 0.3022% (0.85 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 656 (-0.49, 0.56, 23.09 ppm): 2 chemical-shift based assignments, quality = 0.914, support = 6.26, residual support = 230.6: * O T HB3 LEU 22 - QD2 LEU 22 3.17 +/- 0.07 83.693% * 99.7117% (0.91 6.26 230.76) = 99.944% kept T HB3 LEU 22 - QD2 LEU 63 4.22 +/- 0.31 16.307% * 0.2883% (0.83 0.02 47.57) = 0.056% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 657 (0.62, 0.56, 23.09 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 5.68, residual support = 230.7: * O T HB2 LEU 22 - QD2 LEU 22 2.38 +/- 0.21 93.233% * 98.1213% (0.91 5.68 230.76) = 99.985% kept QD1 LEU 42 - QD2 LEU 63 4.84 +/- 0.45 1.917% * 0.2458% (0.65 0.02 0.02) = 0.005% T HB2 LEU 22 - QD2 LEU 63 5.28 +/- 0.54 1.291% * 0.3125% (0.83 0.02 47.57) = 0.004% QG2 ILE 24 - QD2 LEU 22 5.60 +/- 0.58 0.791% * 0.1677% (0.44 0.02 2.86) = 0.001% QD1 LEU 42 - QD2 LEU 22 5.97 +/- 0.53 0.420% * 0.2717% (0.72 0.02 0.02) = 0.001% QG2 ILE 24 - QD2 LEU 63 5.50 +/- 0.21 0.694% * 0.1518% (0.40 0.02 7.25) = 0.001% QD2 LEU 42 - QD2 LEU 63 5.44 +/- 0.45 0.868% * 0.0754% (0.20 0.02 0.02) = 0.001% QD2 LEU 42 - QD2 LEU 22 5.66 +/- 0.59 0.633% * 0.0833% (0.22 0.02 0.02) = 0.001% QD1 ILE 96 - QD2 LEU 22 7.16 +/- 0.46 0.137% * 0.2996% (0.79 0.02 0.02) = 0.000% QD1 ILE 96 - QD2 LEU 63 10.20 +/- 0.23 0.017% * 0.2711% (0.72 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 658 (0.56, 0.24, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 6.26, residual support = 230.7: * O T QD2 LEU 22 - QD1 LEU 22 2.06 +/- 0.05 98.505% * 99.6481% (0.89 6.26 230.76) = 99.995% kept T QD2 LEU 63 - QD1 LEU 22 4.29 +/- 0.45 1.495% * 0.3519% (0.98 0.02 47.57) = 0.005% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.79, 0.24, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 6.0, residual support = 230.7: * O T HG LEU 22 - QD1 LEU 22 2.11 +/- 0.01 79.762% * 98.8214% (0.94 6.00 230.76) = 99.960% kept HG13 ILE 24 - QD1 LEU 22 2.95 +/- 0.67 20.107% * 0.1561% (0.44 0.02 2.86) = 0.040% QG2 VAL 61 - QD1 LEU 22 6.89 +/- 0.60 0.069% * 0.3413% (0.97 0.02 0.02) = 0.000% HB2 LEU 76 - QD1 LEU 22 7.81 +/- 0.89 0.045% * 0.3361% (0.96 0.02 0.02) = 0.000% QG2 ILE 96 - QD1 LEU 22 9.04 +/- 0.79 0.017% * 0.3451% (0.98 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 660 (-0.49, 0.24, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 6.0, residual support = 230.8: * O T HB3 LEU 22 - QD1 LEU 22 2.26 +/- 0.17 100.000% *100.0000% (0.91 6.00 230.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 661 (0.56, -0.48, 43.84 ppm): 2 chemical-shift based assignments, quality = 0.878, support = 6.25, residual support = 230.6: * O T QD2 LEU 22 - HB3 LEU 22 3.17 +/- 0.07 83.693% * 99.6481% (0.88 6.26 230.76) = 99.931% kept T QD2 LEU 63 - HB3 LEU 22 4.22 +/- 0.31 16.307% * 0.3519% (0.97 0.02 47.57) = 0.069% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.23, -0.48, 43.84 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 6.0, residual support = 230.8: * O T QD1 LEU 22 - HB3 LEU 22 2.26 +/- 0.17 99.818% * 99.6496% (0.88 6.00 230.76) = 99.999% kept QG2 VAL 94 - HB3 LEU 22 6.61 +/- 0.23 0.182% * 0.3504% (0.93 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 663 (0.79, -0.48, 43.84 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 6.0, residual support = 230.7: * O T HG LEU 22 - HB3 LEU 22 2.54 +/- 0.16 97.995% * 98.8214% (0.93 6.00 230.76) = 99.996% kept HG13 ILE 24 - HB3 LEU 22 5.08 +/- 0.49 1.847% * 0.1561% (0.44 0.02 2.86) = 0.003% QG2 VAL 61 - HB3 LEU 22 8.11 +/- 0.29 0.100% * 0.3413% (0.96 0.02 0.02) = 0.000% HB2 LEU 76 - HB3 LEU 22 9.18 +/- 0.58 0.049% * 0.3361% (0.95 0.02 0.02) = 0.000% QG2 ILE 96 - HB3 LEU 22 11.84 +/- 0.43 0.010% * 0.3451% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 664 (0.56, 0.63, 43.84 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 5.68, residual support = 230.7: * O T QD2 LEU 22 - HB2 LEU 22 2.38 +/- 0.21 98.621% * 99.6125% (0.88 5.68 230.76) = 99.995% kept T QD2 LEU 63 - HB2 LEU 22 5.28 +/- 0.54 1.379% * 0.3875% (0.97 0.02 47.57) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.23, 0.63, 43.84 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 5.44, residual support = 230.7: * O QD1 LEU 22 - HB2 LEU 22 2.77 +/- 0.38 99.031% * 99.6139% (0.88 5.44 230.76) = 99.996% kept T QG2 VAL 94 - HB2 LEU 22 6.37 +/- 0.31 0.969% * 0.3861% (0.93 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 666 (0.79, 0.63, 43.84 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 5.43, residual support = 230.7: * O HG LEU 22 - HB2 LEU 22 2.74 +/- 0.32 97.665% * 98.6995% (0.93 5.43 230.76) = 99.995% kept HG13 ILE 24 - HB2 LEU 22 5.93 +/- 0.69 1.997% * 0.1723% (0.44 0.02 2.86) = 0.004% HB2 LEU 76 - HB2 LEU 22 8.06 +/- 0.78 0.206% * 0.3708% (0.95 0.02 0.02) = 0.001% QG2 VAL 61 - HB2 LEU 22 9.08 +/- 0.54 0.101% * 0.3766% (0.96 0.02 0.02) = 0.000% T QG2 ILE 96 - HB2 LEU 22 11.00 +/- 0.49 0.030% * 0.3808% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.56, 4.52, 52.45 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 6.51, residual support = 230.8: * T QD2 LEU 22 - HA LEU 22 2.26 +/- 0.38 99.669% * 99.6616% (0.87 6.51 230.76) = 99.999% kept T QD2 LEU 63 - HA LEU 22 6.27 +/- 0.26 0.331% * 0.3384% (0.96 0.02 47.57) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 668 (0.23, 4.52, 52.45 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 6.26, residual support = 230.8: * T QD1 LEU 22 - HA LEU 22 3.59 +/- 0.48 99.112% * 99.6643% (0.87 6.26 230.76) = 99.997% kept QG2 VAL 94 - HA LEU 22 8.12 +/- 0.26 0.888% * 0.3357% (0.91 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 669 (0.79, 4.52, 52.45 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 6.25, residual support = 230.7: * O T HG LEU 22 - HA LEU 22 3.36 +/- 0.35 96.355% * 98.8687% (0.91 6.25 230.76) = 99.993% kept HG13 ILE 24 - HA LEU 22 6.33 +/- 0.49 2.946% * 0.1498% (0.43 0.02 2.86) = 0.005% QG2 VAL 61 - HA LEU 22 8.65 +/- 0.11 0.373% * 0.3276% (0.95 0.02 0.02) = 0.001% HB2 LEU 76 - HA LEU 22 9.29 +/- 0.48 0.272% * 0.3226% (0.93 0.02 0.02) = 0.001% QG2 ILE 96 - HA LEU 22 11.98 +/- 0.38 0.054% * 0.3313% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 670 (0.56, 0.80, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 6.24, residual support = 230.8: * O T QD2 LEU 22 - HG LEU 22 2.11 +/- 0.02 99.610% * 99.6469% (0.87 6.24 230.76) = 99.999% kept T QD2 LEU 63 - HG LEU 22 5.59 +/- 0.59 0.390% * 0.3531% (0.96 0.02 47.57) = 0.001% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.79, 0.80, 26.98 ppm): 1 diagonal assignment: * HG LEU 22 - HG LEU 22 (0.91) kept Peak 672 (4.51, 0.56, 23.09 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 6.51, residual support = 230.8: * T HA LEU 22 - QD2 LEU 22 2.26 +/- 0.38 99.183% * 98.7542% (0.94 6.51 230.76) = 99.998% kept HB2 SER 18 - QD2 LEU 22 6.30 +/- 0.94 0.463% * 0.3095% (0.96 0.02 0.02) = 0.001% T HA LEU 22 - QD2 LEU 63 6.27 +/- 0.26 0.327% * 0.2745% (0.85 0.02 47.57) = 0.001% HB2 SER 18 - QD2 LEU 63 10.59 +/- 0.54 0.015% * 0.2801% (0.87 0.02 0.02) = 0.000% HA VAL 7 - QD2 LEU 22 12.80 +/- 0.58 0.005% * 0.0800% (0.25 0.02 0.02) = 0.000% HA VAL 7 - QD2 LEU 63 12.53 +/- 0.50 0.005% * 0.0724% (0.22 0.02 0.02) = 0.000% HA MET 1 - QD2 LEU 63 19.42 +/- 2.17 0.001% * 0.1089% (0.34 0.02 0.02) = 0.000% HA MET 1 - QD2 LEU 22 21.53 +/- 2.00 0.000% * 0.1204% (0.37 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 673 (4.51, 0.24, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 6.26, residual support = 230.7: * T HA LEU 22 - QD1 LEU 22 3.59 +/- 0.48 98.421% * 99.4661% (0.94 6.26 230.76) = 99.995% kept HB2 SER 18 - QD1 LEU 22 7.90 +/- 0.74 1.448% * 0.3241% (0.96 0.02 0.02) = 0.005% HA VAL 7 - QD1 LEU 22 11.27 +/- 0.51 0.126% * 0.0837% (0.25 0.02 0.02) = 0.000% HA MET 1 - QD1 LEU 22 19.94 +/- 2.04 0.005% * 0.1260% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (3.50, 1.20, 35.39 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 4.77, residual support = 75.5: * O T HA GLU- 23 - HG3 GLU- 23 3.49 +/- 0.24 99.940% * 98.8792% (0.88 4.77 75.53) = 100.000% kept QB SER 15 - HG3 GLU- 23 13.21 +/- 0.44 0.038% * 0.3356% (0.71 0.02 0.02) = 0.000% HA LEU 76 - HG3 GLU- 23 15.75 +/- 0.67 0.014% * 0.3701% (0.78 0.02 0.02) = 0.000% HD3 PRO 37 - HG3 GLU- 23 18.62 +/- 0.40 0.005% * 0.1900% (0.40 0.02 0.02) = 0.000% QB SER 49 - HG3 GLU- 23 20.23 +/- 0.36 0.003% * 0.2250% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 675 (3.50, 1.52, 35.39 ppm): 5 chemical-shift based assignments, quality = 0.848, support = 4.97, residual support = 75.5: * O T HA GLU- 23 - HG2 GLU- 23 2.78 +/- 0.03 99.987% * 98.9227% (0.85 4.97 75.53) = 100.000% kept QB SER 15 - HG2 GLU- 23 13.75 +/- 0.38 0.007% * 0.3226% (0.69 0.02 0.02) = 0.000% HA LEU 76 - HG2 GLU- 23 15.51 +/- 0.61 0.003% * 0.3558% (0.76 0.02 0.02) = 0.000% HD3 PRO 37 - HG2 GLU- 23 17.42 +/- 0.29 0.002% * 0.1826% (0.39 0.02 0.02) = 0.000% QB SER 49 - HG2 GLU- 23 19.16 +/- 0.39 0.001% * 0.2163% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (1.51, 3.51, 55.45 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 4.97, residual support = 75.5: * O T HG2 GLU- 23 - HA GLU- 23 2.78 +/- 0.03 99.851% * 99.7475% (0.96 4.97 75.53) = 100.000% kept HG3 PRO 25 - HA GLU- 23 8.22 +/- 0.04 0.149% * 0.2525% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.19, 3.51, 55.45 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 4.77, residual support = 75.5: * O T HG3 GLU- 23 - HA GLU- 23 3.49 +/- 0.24 97.924% * 98.3002% (0.91 4.77 75.53) = 99.991% kept QE MET 54 - HA GLU- 23 6.95 +/- 0.34 1.753% * 0.4464% (0.99 0.02 0.02) = 0.008% HD3 LYS+ 56 - HA GLU- 23 10.90 +/- 0.79 0.130% * 0.1523% (0.34 0.02 0.02) = 0.000% HB3 LEU 42 - HA GLU- 23 11.69 +/- 0.37 0.077% * 0.2349% (0.52 0.02 0.02) = 0.000% QG1 VAL 65 - HA GLU- 23 11.25 +/- 0.29 0.094% * 0.1676% (0.37 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 23 15.03 +/- 0.51 0.016% * 0.3575% (0.79 0.02 0.02) = 0.000% QG2 THR 4 - HA GLU- 23 19.80 +/- 2.66 0.005% * 0.3412% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.15, 1.68, 28.27 ppm): 14 chemical-shift based assignments, quality = 0.914, support = 5.68, residual support = 112.5: * O HA PRO 25 - HG2 PRO 25 3.97 +/- 0.00 75.053% * 98.3704% (0.91 5.68 112.60) = 99.941% kept HA PRO 25 - QD LYS+ 60 5.64 +/- 1.10 14.962% * 0.1977% (0.52 0.02 0.02) = 0.040% T HA LEU 26 - HG2 PRO 25 5.82 +/- 0.02 7.579% * 0.1541% (0.41 0.02 30.28) = 0.016% T HA LEU 26 - QD LYS+ 60 7.24 +/- 0.60 2.180% * 0.0880% (0.23 0.02 11.81) = 0.003% QB SER 19 - QD LYS+ 60 12.75 +/- 1.31 0.082% * 0.0880% (0.23 0.02 0.02) = 0.000% HA SER 19 - QD LYS+ 60 15.48 +/- 1.52 0.025% * 0.1977% (0.52 0.02 0.02) = 0.000% HA GLU- 16 - QD LYS+ 60 13.41 +/- 1.58 0.064% * 0.0477% (0.13 0.02 0.02) = 0.000% HA SER 19 - HG2 PRO 25 19.81 +/- 0.35 0.005% * 0.3461% (0.91 0.02 0.02) = 0.000% HA ILE 95 - HG2 PRO 25 16.55 +/- 0.47 0.014% * 0.1157% (0.31 0.02 0.02) = 0.000% QB SER 19 - HG2 PRO 25 17.57 +/- 0.41 0.010% * 0.1541% (0.41 0.02 0.02) = 0.000% HB THR 39 - HG2 PRO 25 17.91 +/- 0.55 0.009% * 0.0578% (0.15 0.02 0.02) = 0.000% HA GLU- 16 - HG2 PRO 25 19.39 +/- 0.60 0.006% * 0.0835% (0.22 0.02 0.02) = 0.000% HA ILE 95 - QD LYS+ 60 20.31 +/- 1.88 0.005% * 0.0661% (0.17 0.02 0.02) = 0.000% HB THR 39 - QD LYS+ 60 19.77 +/- 1.09 0.005% * 0.0330% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.15, 1.50, 28.27 ppm): 14 chemical-shift based assignments, quality = 0.861, support = 6.27, residual support = 106.0: * O T HA PRO 25 - HG3 PRO 25 3.88 +/- 0.00 33.809% * 96.0151% (0.91 6.66 112.60) = 94.112% kept O HA ILE 95 - HG12 ILE 95 3.48 +/- 0.06 65.074% * 3.1190% (0.03 5.75 231.77) = 5.884% HA LEU 26 - HG3 PRO 25 6.88 +/- 0.01 1.086% * 0.1283% (0.41 0.02 30.28) = 0.004% T HA SER 19 - HG3 PRO 25 18.94 +/- 0.33 0.003% * 0.2882% (0.91 0.02 0.02) = 0.000% QB SER 19 - HG3 PRO 25 16.78 +/- 0.43 0.005% * 0.1283% (0.41 0.02 0.02) = 0.000% HA ILE 95 - HG3 PRO 25 16.17 +/- 0.55 0.007% * 0.0964% (0.31 0.02 0.02) = 0.000% HA GLU- 16 - HG3 PRO 25 18.20 +/- 0.61 0.003% * 0.0695% (0.22 0.02 0.02) = 0.000% HB THR 39 - HG3 PRO 25 19.18 +/- 0.54 0.002% * 0.0482% (0.15 0.02 0.02) = 0.000% T HA PRO 25 - HG12 ILE 95 19.26 +/- 0.43 0.002% * 0.0324% (0.10 0.02 0.02) = 0.000% T HA SER 19 - HG12 ILE 95 20.20 +/- 0.63 0.002% * 0.0324% (0.10 0.02 0.02) = 0.000% QB SER 19 - HG12 ILE 95 19.54 +/- 0.58 0.002% * 0.0144% (0.05 0.02 0.02) = 0.000% HA LEU 26 - HG12 ILE 95 20.95 +/- 0.35 0.001% * 0.0144% (0.05 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 95 19.08 +/- 0.75 0.002% * 0.0054% (0.02 0.02 0.02) = 0.000% HA GLU- 16 - HG12 ILE 95 22.90 +/- 0.45 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.63, 2.64, 50.28 ppm): 1 diagonal assignment: * HD2 PRO 25 - HD2 PRO 25 (0.87) kept Peak 681 (1.81, 1.82, 50.28 ppm): 1 diagonal assignment: * HD3 PRO 25 - HD3 PRO 25 (0.87) kept Peak 686 (1.49, 1.50, 28.27 ppm): 2 diagonal assignments: * HG3 PRO 25 - HG3 PRO 25 (0.89) kept HG12 ILE 95 - HG12 ILE 95 (0.09) Peak 687 (1.67, 1.68, 28.27 ppm): 2 diagonal assignments: * HG2 PRO 25 - HG2 PRO 25 (0.91) kept QD LYS+ 60 - QD LYS+ 60 (0.16) Peak 690 (0.90, 4.13, 57.85 ppm): 6 chemical-shift based assignments, quality = 0.793, support = 4.31, residual support = 67.8: T QD1 LEU 26 - HA LEU 26 2.65 +/- 0.31 83.753% * 99.1610% (0.79 4.31 67.84) = 99.919% kept QD2 LEU 26 - HA LEU 26 3.68 +/- 0.49 16.036% * 0.4170% (0.72 0.02 67.84) = 0.080% QD2 LEU 26 - HA GLU- 30 8.10 +/- 0.56 0.122% * 0.0879% (0.15 0.02 0.02) = 0.000% T QD1 LEU 26 - HA GLU- 30 8.49 +/- 0.30 0.084% * 0.0970% (0.17 0.02 0.02) = 0.000% T QD1 ILE 85 - HA LEU 26 15.25 +/- 1.21 0.003% * 0.1959% (0.34 0.02 0.02) = 0.000% T QD1 ILE 85 - HA GLU- 30 15.68 +/- 1.17 0.003% * 0.0413% (0.07 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 692 (0.88, 0.89, 23.74 ppm): 1 diagonal assignment: * QD2 LEU 26 - QD2 LEU 26 (0.91) kept Peak 693 (0.90, 0.91, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 26 - QD1 LEU 26 (0.87) kept Peak 694 (1.69, 1.70, 27.30 ppm): 1 diagonal assignment: * HG LEU 26 - HG LEU 26 (0.89) kept Peak 696 (2.81, 2.81, 41.29 ppm): 2 diagonal assignments: * HB2 PHE 28 - HB2 PHE 28 (0.91) kept HB2 TYR 81 - HB2 TYR 81 (0.04) Peak 700 (4.29, 2.76, 41.29 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 2.96, residual support = 55.9: * O HA PHE 28 - HB3 PHE 28 2.48 +/- 0.10 90.015% * 98.5636% (0.91 2.96 55.86) = 99.997% kept HA PRO 12 - HB2 TYR 81 3.74 +/- 0.51 9.972% * 0.0246% (0.03 0.02 0.02) = 0.003% HA ALA 2 - HB3 PHE 28 12.77 +/- 2.04 0.008% * 0.3799% (0.52 0.02 0.02) = 0.000% HA PRO 12 - HB3 PHE 28 15.07 +/- 0.72 0.002% * 0.6032% (0.83 0.02 0.02) = 0.000% HA PRO 12 - HB2 ASP- 73 15.94 +/- 0.62 0.001% * 0.1411% (0.19 0.02 0.02) = 0.000% T HA PHE 28 - HB2 TYR 81 16.65 +/- 0.74 0.001% * 0.0272% (0.04 0.02 0.02) = 0.000% T HA PHE 28 - HB2 ASP- 73 24.33 +/- 0.54 0.000% * 0.1560% (0.21 0.02 0.02) = 0.000% HA ALA 2 - HB2 ASP- 73 32.35 +/- 1.84 0.000% * 0.0889% (0.12 0.02 0.02) = 0.000% HA ALA 2 - HB2 TYR 81 25.59 +/- 2.34 0.000% * 0.0155% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (2.75, 2.76, 41.29 ppm): 2 diagonal assignments: * HB3 PHE 28 - HB3 PHE 28 (0.89) kept HB2 ASP- 73 - HB2 ASP- 73 (0.04) Peak 710 (1.69, 1.70, 29.47 ppm): 2 diagonal assignments: * QB GLU- 30 - QB GLU- 30 (0.91) kept HD3 LYS+ 55 - HD3 LYS+ 55 (0.23) Peak 716 (4.72, 4.73, 48.99 ppm): 1 diagonal assignment: * HA ALA 34 - HA ALA 34 (0.91) kept Peak 719 (1.32, 1.33, 62.26 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.87) kept Peak 721 (4.68, 4.69, 62.91 ppm): 1 diagonal assignment: * HA PRO 37 - HA PRO 37 (0.91) kept Peak 722 (3.61, 3.62, 50.28 ppm): 1 diagonal assignment: * HD2 PRO 37 - HD2 PRO 37 (0.89) kept Peak 723 (3.51, 3.52, 50.28 ppm): 1 diagonal assignment: * HD3 PRO 37 - HD3 PRO 37 (0.89) kept Peak 725 (2.08, 2.09, 34.42 ppm): 1 diagonal assignment: * HB3 PRO 37 - HB3 PRO 37 (0.89) kept Peak 726 (1.92, 1.93, 25.36 ppm): 1 diagonal assignment: * QG PRO 37 - QG PRO 37 (0.87) kept Peak 727 (2.08, 1.93, 25.36 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 5.24, residual support = 93.8: * O T HB3 PRO 37 - QG PRO 37 2.23 +/- 0.00 99.989% * 98.3130% (0.89 5.24 93.77) = 100.000% kept HG2 MET 54 - QG PRO 37 11.52 +/- 0.30 0.005% * 0.4171% (1.00 0.02 0.02) = 0.000% HB2 MET 1 - QG PRO 37 14.71 +/- 2.85 0.004% * 0.2035% (0.49 0.02 0.02) = 0.000% QB ARG+ 88 - QG PRO 37 14.04 +/- 0.57 0.002% * 0.3347% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 11 - QG PRO 37 19.91 +/- 0.47 0.000% * 0.2535% (0.61 0.02 0.02) = 0.000% T HB2 GLU- 16 - QG PRO 37 25.19 +/- 0.75 0.000% * 0.3954% (0.94 0.02 0.02) = 0.000% HG3 GLN 83 - QG PRO 37 21.86 +/- 0.59 0.000% * 0.0827% (0.20 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.42, 2.42, 34.42 ppm): 1 diagonal assignment: * HB2 PRO 37 - HB2 PRO 37 (0.89) kept Peak 732 (3.66, 3.67, 51.20 ppm): 1 diagonal assignment: * HD3 PRO 33 - HD3 PRO 33 (0.87) kept Peak 733 (4.21, 4.22, 51.20 ppm): 1 diagonal assignment: * HD2 PRO 33 - HD2 PRO 33 (0.89) kept Peak 734 (3.73, 3.73, 50.28 ppm): 1 diagonal assignment: * HD2 PRO 35 - HD2 PRO 35 (1.00) kept Peak 735 (2.57, 2.58, 50.28 ppm): 1 diagonal assignment: * HD3 PRO 35 - HD3 PRO 35 (0.89) kept Peak 741 (1.84, 1.84, 27.30 ppm): 1 diagonal assignment: * HG3 PRO 33 - HG3 PRO 33 (1.00) kept Peak 742 (2.02, 2.02, 27.30 ppm): 2 diagonal assignments: * HG2 PRO 33 - HG2 PRO 33 (1.00) kept QG PRO 12 - QG PRO 12 (0.24) Peak 743 (4.33, 4.34, 62.91 ppm): 1 diagonal assignment: * HA ILE 38 - HA ILE 38 (0.87) kept Peak 745 (1.17, 1.18, 63.55 ppm): 2 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.89) kept QG2 THR 4 - QG2 THR 4 (0.24) Peak 746 (1.71, 1.72, 27.95 ppm): 2 diagonal assignments: * HG12 ILE 38 - HG12 ILE 38 (0.87) kept QD LYS+ 60 - QD LYS+ 60 (0.02) Peak 747 (1.41, 1.41, 27.95 ppm): 1 diagonal assignment: * HG13 ILE 38 - HG13 ILE 38 (0.87) kept Peak 749 (1.10, 1.11, 59.67 ppm): 1 diagonal assignment: * QG2 ILE 38 - QG2 ILE 38 (0.87) kept Peak 751 (0.98, 0.99, 54.49 ppm): 1 diagonal assignment: * QD1 ILE 38 - QD1 ILE 38 (0.87) kept Peak 753 (0.97, 0.98, 22.77 ppm): 1 diagonal assignment: * QG1 VAL 40 - QG1 VAL 40 (0.87) kept Peak 755 (2.27, 0.98, 22.77 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 3.79, residual support = 76.9: * O T HB VAL 40 - QG1 VAL 40 2.12 +/- 0.02 99.995% * 98.8937% (0.94 3.79 76.89) = 100.000% kept T HG2 GLN 83 - QG1 VAL 40 14.21 +/- 1.01 0.001% * 0.4946% (0.89 0.02 0.02) = 0.000% T HB3 GLN 8 - QG1 VAL 40 12.14 +/- 0.48 0.003% * 0.1702% (0.31 0.02 0.02) = 0.000% T QG GLU- 16 - QG1 VAL 40 17.48 +/- 0.76 0.000% * 0.4416% (0.80 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 756 (0.83, 0.84, 59.99 ppm): 1 diagonal assignment: * QG2 VAL 40 - QG2 VAL 40 (0.87) kept Peak 759 (5.74, 2.53, 43.11 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 3.24, residual support = 30.2: * O T HA ASP- 41 - HB3 ASP- 41 2.85 +/- 0.16 99.986% * 99.9024% (0.91 3.24 30.18) = 100.000% kept T HA ASP- 41 - QB PHE 62 12.64 +/- 0.40 0.014% * 0.0976% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 760 (2.52, 2.53, 43.11 ppm): 2 diagonal assignments: * HB3 ASP- 41 - HB3 ASP- 41 (0.89) kept QB PHE 62 - QB PHE 62 (0.13) Peak 762 (2.52, 5.75, 53.30 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 3.24, residual support = 30.2: * O T HB3 ASP- 41 - HA ASP- 41 2.85 +/- 0.16 99.649% * 98.1217% (0.88 3.24 30.18) = 99.999% kept HB2 ARG+ 90 - HA ASP- 41 7.43 +/- 0.25 0.334% * 0.3829% (0.55 0.02 0.02) = 0.001% T QB PHE 62 - HA ASP- 41 12.64 +/- 0.40 0.014% * 0.5416% (0.78 0.02 0.02) = 0.000% HB3 ASN 75 - HA ASP- 41 18.83 +/- 0.53 0.001% * 0.6527% (0.95 0.02 0.02) = 0.000% HB3 TYR 81 - HA ASP- 41 19.33 +/- 0.38 0.001% * 0.1506% (0.22 0.02 0.02) = 0.000% HG3 MET 1 - HA ASP- 41 24.71 +/- 2.70 0.000% * 0.1506% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.18, 2.19, 42.50 ppm): 1 diagonal assignment: * HB2 LEU 42 - HB2 LEU 42 (0.89) kept Peak 767 (1.79, 1.80, 28.27 ppm): 3 diagonal assignments: * HG LEU 42 - HG LEU 42 (0.87) kept HG2 ARG+ 53 - HG2 ARG+ 53 (0.84) HG LEU 82 - HG LEU 82 (0.04) Peak 768 (0.60, 0.61, 26.33 ppm): 1 diagonal assignment: * QD1 LEU 42 - QD1 LEU 42 (0.87) kept Peak 769 (0.64, 0.65, 25.04 ppm): 1 diagonal assignment: * QD2 LEU 42 - QD2 LEU 42 (0.87) kept Peak 773 (1.60, 1.61, 28.59 ppm): 1 diagonal assignment: * HG LEU 43 - HG LEU 43 (0.87) kept Peak 774 (0.73, 0.74, 25.68 ppm): 1 diagonal assignment: * QD1 LEU 43 - QD1 LEU 43 (0.87) kept Peak 775 (0.84, 0.85, 25.04 ppm): 1 diagonal assignment: * QD2 LEU 43 - QD2 LEU 43 (0.87) kept Peak 778 (1.47, 4.05, 56.87 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 7.0, residual support = 272.5: * O T HG2 ARG+ 48 - HA ARG+ 48 2.39 +/- 0.61 99.986% * 98.8911% (0.88 7.00 272.54) = 100.000% kept HG12 ILE 95 - HA ARG+ 48 14.53 +/- 0.50 0.008% * 0.1911% (0.59 0.02 0.02) = 0.000% HB3 PHE 84 - HA ARG+ 48 17.64 +/- 0.71 0.002% * 0.3088% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 72 - HA ARG+ 48 16.32 +/- 0.35 0.003% * 0.1784% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 17 - HA ARG+ 48 22.19 +/- 1.10 0.001% * 0.1784% (0.55 0.02 0.02) = 0.000% HB3 GLU- 23 - HA ARG+ 48 25.00 +/- 0.38 0.000% * 0.2523% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 781 (1.47, 1.47, 27.30 ppm): 1 diagonal assignment: * HG2 ARG+ 48 - HG2 ARG+ 48 (0.89) kept Peak 783 (1.14, 1.15, 27.30 ppm): 1 diagonal assignment: * HG3 ARG+ 48 - HG3 ARG+ 48 (0.87) kept Peak 785 (3.13, 3.14, 43.81 ppm): 2 diagonal assignments: * HD2 ARG+ 48 - HD2 ARG+ 48 (0.87) kept HB3 TYR 86 - HB3 TYR 86 (0.68) Peak 786 (2.95, 2.96, 43.81 ppm): 2 diagonal assignments: * HD3 ARG+ 48 - HD3 ARG+ 48 (0.87) kept HD3 ARG+ 88 - HD3 ARG+ 88 (0.23) Peak 789 (3.31, 3.32, 33.10 ppm): 1 diagonal assignment: * HB3 TRP 50 - HB3 TRP 50 (0.90) kept Peak 793 (3.31, 4.82, 59.17 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 5.31, residual support = 75.1: * O T HB3 TRP 50 - HA TRP 50 3.02 +/- 0.00 99.991% * 99.9192% (0.89 5.31 75.08) = 100.000% kept HB2 TYR 86 - HA TRP 50 15.14 +/- 2.13 0.009% * 0.0808% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.28, 1.29, 63.88 ppm): 1 diagonal assignment: * QG2 THR 51 - QG2 THR 51 (0.87) kept Peak 800 (1.06, 1.07, 23.42 ppm): 1 diagonal assignment: * QG1 VAL 52 - QG1 VAL 52 (0.87) kept Peak 802 (0.93, 0.94, 63.55 ppm): 1 diagonal assignment: * QG2 VAL 52 - QG2 VAL 52 (0.87) kept Peak 803 (1.79, 4.72, 56.48 ppm): 16 chemical-shift based assignments, quality = 0.871, support = 5.78, residual support = 70.5: * O T HG2 ARG+ 53 - HA ARG+ 53 2.52 +/- 0.37 53.327% * 88.6589% (0.94 6.22 75.93) = 92.847% kept O T HB3 LYS+ 20 - HA LYS+ 20 2.65 +/- 0.26 37.655% * 9.6555% (0.13 5.08 53.03) = 7.140% O T HG3 ARG+ 53 - HA ARG+ 53 3.44 +/- 0.34 8.771% * 0.0751% (0.25 0.02 75.93) = 0.013% T HD2 LYS+ 55 - HA ARG+ 53 6.75 +/- 0.60 0.139% * 0.1028% (0.34 0.02 0.02) = 0.000% T HB3 LYS+ 17 - HA LYS+ 20 7.91 +/- 0.62 0.056% * 0.1532% (0.50 0.02 3.08) = 0.000% T HG LEU 42 - HA ARG+ 53 9.52 +/- 0.69 0.018% * 0.2907% (0.96 0.02 0.02) = 0.000% T HG LEU 42 - HA LYS+ 20 11.01 +/- 0.83 0.007% * 0.1649% (0.54 0.02 0.02) = 0.000% T HG2 ARG+ 53 - HA LYS+ 20 11.89 +/- 0.94 0.006% * 0.1616% (0.53 0.02 0.02) = 0.000% T HB3 LYS+ 17 - HA ARG+ 53 14.57 +/- 1.16 0.001% * 0.2702% (0.89 0.02 0.02) = 0.000% T HG LEU 82 - HA LYS+ 20 11.83 +/- 0.48 0.004% * 0.0702% (0.23 0.02 0.02) = 0.000% HD3 PRO 25 - HA ARG+ 53 12.64 +/- 0.71 0.003% * 0.0671% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 55 - HA LYS+ 20 12.41 +/- 0.92 0.004% * 0.0583% (0.19 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HA LYS+ 20 12.16 +/- 0.70 0.004% * 0.0426% (0.14 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ARG+ 53 12.91 +/- 0.54 0.003% * 0.0671% (0.22 0.02 0.02) = 0.000% T HG LEU 82 - HA ARG+ 53 15.91 +/- 0.44 0.001% * 0.1238% (0.41 0.02 0.02) = 0.000% HD3 PRO 25 - HA LYS+ 20 15.70 +/- 0.38 0.001% * 0.0380% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.76, 4.72, 56.48 ppm): 16 chemical-shift based assignments, quality = 0.55, support = 5.07, residual support = 52.9: O T HB3 LYS+ 20 - HA LYS+ 20 2.65 +/- 0.26 80.298% * 94.0746% (0.55 5.08 53.03) = 99.835% kept * O T HG3 ARG+ 53 - HA ARG+ 53 3.44 +/- 0.34 18.956% * 0.6434% (0.96 0.02 75.93) = 0.161% T HD2 LYS+ 55 - HA ARG+ 53 6.75 +/- 0.60 0.326% * 0.5979% (0.89 0.02 0.02) = 0.003% T HB2 LYS+ 55 - HA ARG+ 53 7.42 +/- 0.29 0.192% * 0.3774% (0.56 0.02 0.02) = 0.001% T HB3 LYS+ 17 - HA LYS+ 20 7.91 +/- 0.62 0.141% * 0.1290% (0.19 0.02 3.08) = 0.000% HB VAL 61 - HA ARG+ 53 11.01 +/- 0.63 0.021% * 0.4043% (0.60 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ARG+ 53 12.91 +/- 0.54 0.007% * 0.6534% (0.97 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HA LYS+ 20 12.16 +/- 0.70 0.010% * 0.3649% (0.54 0.02 0.02) = 0.000% T HG LEU 82 - HA LYS+ 20 11.83 +/- 0.48 0.011% * 0.3158% (0.47 0.02 0.02) = 0.000% T HB2 LYS+ 55 - HA LYS+ 20 11.13 +/- 0.47 0.016% * 0.2141% (0.32 0.02 0.02) = 0.000% T HD2 LYS+ 55 - HA LYS+ 20 12.41 +/- 0.92 0.009% * 0.3391% (0.50 0.02 0.02) = 0.000% T HG LEU 82 - HA ARG+ 53 15.91 +/- 0.44 0.002% * 0.5568% (0.83 0.02 0.02) = 0.000% T HB3 LYS+ 17 - HA ARG+ 53 14.57 +/- 1.16 0.004% * 0.2274% (0.34 0.02 0.02) = 0.000% HB VAL 61 - HA LYS+ 20 14.53 +/- 0.52 0.003% * 0.2293% (0.34 0.02 0.02) = 0.000% HB ILE 95 - HA ARG+ 53 17.57 +/- 0.47 0.001% * 0.5568% (0.83 0.02 0.02) = 0.000% HB ILE 95 - HA LYS+ 20 17.56 +/- 0.65 0.001% * 0.3158% (0.47 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.93, 4.72, 56.48 ppm): 18 chemical-shift based assignments, quality = 0.915, support = 4.5, residual support = 75.9: * O HB3 ARG+ 53 - HA ARG+ 53 2.76 +/- 0.28 97.073% * 95.8046% (0.91 4.50 75.93) = 99.997% kept HB VAL 71 - HA LYS+ 20 5.48 +/- 1.06 2.765% * 0.0892% (0.19 0.02 0.02) = 0.003% QG PRO 37 - HA ARG+ 53 10.68 +/- 0.30 0.034% * 0.4572% (0.98 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA LYS+ 20 11.20 +/- 0.85 0.033% * 0.2415% (0.52 0.02 0.02) = 0.000% HB3 GLU- 16 - HA LYS+ 20 10.51 +/- 0.59 0.037% * 0.2095% (0.45 0.02 0.02) = 0.000% HB3 TYR 31 - HA ARG+ 53 12.44 +/- 0.47 0.014% * 0.4521% (0.97 0.02 0.02) = 0.000% HB3 GLU- 77 - HA LYS+ 20 11.76 +/- 0.75 0.020% * 0.1481% (0.32 0.02 0.02) = 0.000% HB VAL 71 - HA ARG+ 53 13.13 +/- 0.66 0.009% * 0.1573% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 60 - HA ARG+ 53 15.73 +/- 0.55 0.003% * 0.3693% (0.79 0.02 0.02) = 0.000% QB GLU- 6 - HA ARG+ 53 16.98 +/- 0.64 0.002% * 0.3853% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 60 - HA LYS+ 20 16.25 +/- 0.67 0.003% * 0.2095% (0.45 0.02 0.02) = 0.000% HB3 GLU- 16 - HA ARG+ 53 19.26 +/- 0.83 0.001% * 0.3693% (0.79 0.02 0.02) = 0.000% QG PRO 37 - HA LYS+ 20 20.04 +/- 0.46 0.001% * 0.2593% (0.56 0.02 0.02) = 0.000% HB3 TYR 31 - HA LYS+ 20 20.94 +/- 0.94 0.001% * 0.2564% (0.55 0.02 0.02) = 0.000% HB3 GLU- 77 - HA ARG+ 53 20.97 +/- 0.53 0.001% * 0.2611% (0.56 0.02 0.02) = 0.000% HB3 GLN 83 - HA ARG+ 53 17.61 +/- 0.60 0.002% * 0.0712% (0.15 0.02 0.02) = 0.000% QB GLU- 6 - HA LYS+ 20 22.81 +/- 0.57 0.000% * 0.2185% (0.47 0.02 0.02) = 0.000% HB3 GLN 83 - HA LYS+ 20 17.51 +/- 0.72 0.002% * 0.0404% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 806 (3.39, 4.72, 56.48 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.31, residual support = 75.9: * T QD ARG+ 53 - HA ARG+ 53 3.28 +/- 0.59 99.464% * 99.5269% (0.99 5.31 75.93) = 99.999% kept T HD2 ARG+ 90 - HA ARG+ 53 9.79 +/- 1.28 0.316% * 0.1156% (0.31 0.02 0.02) = 0.000% T QD ARG+ 53 - HA LYS+ 20 12.03 +/- 0.91 0.118% * 0.2125% (0.56 0.02 0.02) = 0.000% HA ILE 24 - HA ARG+ 53 11.82 +/- 0.58 0.065% * 0.0507% (0.13 0.02 0.02) = 0.000% HA ILE 24 - HA LYS+ 20 13.51 +/- 0.30 0.033% * 0.0288% (0.08 0.02 0.02) = 0.000% T HD2 ARG+ 90 - HA LYS+ 20 19.64 +/- 1.46 0.004% * 0.0656% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.79, 1.80, 28.27 ppm): 3 diagonal assignments: * HG2 ARG+ 53 - HG2 ARG+ 53 (0.91) kept HG LEU 42 - HG LEU 42 (0.91) HG LEU 82 - HG LEU 82 (0.02) Peak 808 (1.76, 1.77, 28.27 ppm): 2 diagonal assignments: * HG3 ARG+ 53 - HG3 ARG+ 53 (0.91) kept HG LEU 82 - HG LEU 82 (0.22) Peak 815 (1.93, 1.94, 32.17 ppm): 1 diagonal assignment: * HB3 ARG+ 53 - HB3 ARG+ 53 (0.90) kept Peak 819 (2.08, 5.42, 54.98 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.9, residual support = 107.1: * O T HG2 MET 54 - HA MET 54 3.33 +/- 0.66 99.777% * 98.2754% (0.90 4.90 107.05) = 99.999% kept HB3 PRO 37 - HA MET 54 10.76 +/- 0.43 0.122% * 0.2715% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 11 - HA MET 54 11.94 +/- 0.37 0.071% * 0.4015% (0.90 0.02 0.02) = 0.000% HB2 GLU- 16 - HA MET 54 15.88 +/- 0.77 0.014% * 0.3075% (0.69 0.02 0.02) = 0.000% QB ARG+ 88 - HA MET 54 17.59 +/- 0.99 0.007% * 0.4437% (0.99 0.02 0.02) = 0.000% HG3 GLN 83 - HA MET 54 17.31 +/- 0.65 0.008% * 0.2007% (0.45 0.02 0.02) = 0.000% T HB2 MET 1 - HA MET 54 23.17 +/- 2.97 0.002% * 0.0997% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 821 (2.08, 2.08, 32.48 ppm): 2 diagonal assignments: * HG2 MET 54 - HG2 MET 54 (0.89) kept HB2 MET 1 - HB2 MET 1 (0.03) Peak 822 (2.00, 2.01, 32.48 ppm): 3 diagonal assignments: * HG3 MET 54 - HG3 MET 54 (0.89) kept HB3 MET 1 - HB3 MET 1 (0.23) HB2 ARG+ 53 - HB2 ARG+ 53 (0.20) Peak 823 (2.00, 5.42, 54.98 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.97, residual support = 107.0: * O T HG3 MET 54 - HA MET 54 3.10 +/- 0.69 85.235% * 98.4593% (0.90 4.97 107.05) = 99.951% kept T HB2 ARG+ 53 - HA MET 54 4.61 +/- 0.25 11.413% * 0.3032% (0.69 0.02 23.01) = 0.041% HG2 PRO 33 - HA MET 54 6.12 +/- 0.43 2.200% * 0.2148% (0.49 0.02 35.29) = 0.006% HB VAL 52 - HA MET 54 6.91 +/- 0.46 1.021% * 0.1506% (0.34 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA MET 54 10.26 +/- 0.64 0.109% * 0.3534% (0.80 0.02 0.02) = 0.000% HB ILE 38 - HA MET 54 13.34 +/- 0.62 0.021% * 0.0773% (0.18 0.02 0.02) = 0.000% T HB3 MET 1 - HA MET 54 23.13 +/- 2.88 0.001% * 0.4414% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 826 (1.74, 4.75, 54.95 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 6.57, residual support = 130.6: * O T HB2 LYS+ 55 - HA LYS+ 55 2.90 +/- 0.07 99.005% * 98.5548% (0.87 6.57 130.62) = 99.998% kept HB VAL 61 - HA LYS+ 55 7.14 +/- 0.28 0.469% * 0.2900% (0.84 0.02 28.64) = 0.001% T HG3 ARG+ 53 - HA LYS+ 55 8.12 +/- 0.99 0.483% * 0.0662% (0.19 0.02 0.02) = 0.000% HG12 ILE 38 - HA LYS+ 55 11.68 +/- 0.44 0.024% * 0.1032% (0.30 0.02 0.02) = 0.000% HB3 PRO 25 - HA LYS+ 55 13.89 +/- 0.40 0.008% * 0.2677% (0.77 0.02 0.02) = 0.000% HB ILE 14 - HA LYS+ 55 16.76 +/- 0.71 0.003% * 0.2900% (0.84 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA LYS+ 55 14.29 +/- 0.50 0.007% * 0.0744% (0.21 0.02 0.02) = 0.000% HB ILE 95 - HA LYS+ 55 21.67 +/- 0.40 0.001% * 0.2163% (0.62 0.02 0.02) = 0.000% HB2 ARG+ 48 - HA LYS+ 55 24.63 +/- 0.36 0.000% * 0.1374% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 828 (1.74, 1.75, 37.70 ppm): 1 diagonal assignment: * HB2 LYS+ 55 - HB2 LYS+ 55 (0.89) kept Peak 831 (1.34, 1.35, 24.71 ppm): 2 diagonal assignments: * QG LYS+ 55 - QG LYS+ 55 (0.87) kept HG2 LYS+ 17 - HG2 LYS+ 17 (0.11) Peak 832 (1.77, 1.77, 29.24 ppm): 1 diagonal assignment: * HD2 LYS+ 55 - HD2 LYS+ 55 (0.91) kept Peak 833 (1.68, 1.69, 29.24 ppm): 2 diagonal assignments: * HD3 LYS+ 55 - HD3 LYS+ 55 (0.89) kept QB GLU- 30 - QB GLU- 30 (0.12) Peak 834 (2.94, 2.95, 42.51 ppm): 1 diagonal assignment: * QE LYS+ 55 - QE LYS+ 55 (0.89) kept Peak 839 (2.55, 1.64, 33.96 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 6.55, residual support = 236.5: * T HE2 LYS+ 56 - HB2 LYS+ 56 3.85 +/- 0.35 99.968% * 98.8301% (0.88 6.55 236.52) = 100.000% kept HG3 MET 1 - HB2 LYS+ 56 20.15 +/- 3.73 0.013% * 0.3365% (0.98 0.02 0.02) = 0.000% HB3 ASP- 41 - HB2 LYS+ 56 17.89 +/- 0.80 0.011% * 0.1509% (0.44 0.02 0.02) = 0.000% HB3 PHE 13 - HB2 LYS+ 56 21.19 +/- 2.14 0.005% * 0.2312% (0.67 0.02 0.02) = 0.000% T HB3 TYR 81 - HB2 LYS+ 56 23.41 +/- 1.41 0.002% * 0.3365% (0.98 0.02 0.02) = 0.000% HB3 ASN 75 - HB2 LYS+ 56 26.54 +/- 1.04 0.001% * 0.1148% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.94, 0.95, 25.36 ppm): 2 diagonal assignments: * HG3 LYS+ 56 - HG3 LYS+ 56 (0.89) kept QD2 LEU 82 - QD2 LEU 82 (0.25) Peak 842 (1.03, 1.04, 25.36 ppm): 1 diagonal assignment: * HG2 LYS+ 56 - HG2 LYS+ 56 (0.89) kept Peak 846 (1.27, 1.28, 29.57 ppm): 1 diagonal assignment: * HD2 LYS+ 56 - HD2 LYS+ 56 (0.89) kept Peak 847 (1.16, 1.17, 29.57 ppm): 1 diagonal assignment: * HD3 LYS+ 56 - HD3 LYS+ 56 (0.89) kept Peak 850 (2.55, 2.56, 41.87 ppm): 2 diagonal assignments: * HE2 LYS+ 56 - HE2 LYS+ 56 (0.89) kept HB3 TYR 81 - HB3 TYR 81 (0.34) Peak 851 (2.36, 2.37, 41.87 ppm): 1 diagonal assignment: * HE3 LYS+ 56 - HE3 LYS+ 56 (0.87) kept Peak 862 (2.30, 2.31, 36.36 ppm): 2 diagonal assignments: * QG GLU- 59 - QG GLU- 59 (0.89) kept QG GLU- 16 - QG GLU- 16 (0.01) Peak 866 (1.32, 1.33, 26.33 ppm): 2 diagonal assignments: * QG LYS+ 60 - QG LYS+ 60 (0.89) kept HG LEU 63 - HG LEU 63 (0.25) Peak 868 (3.02, 3.03, 43.16 ppm): 1 diagonal assignment: * HE2 LYS+ 60 - HE2 LYS+ 60 (0.91) kept Peak 869 (2.95, 2.96, 43.16 ppm): 2 diagonal assignments: * HE3 LYS+ 60 - HE3 LYS+ 60 (0.91) kept HD3 ARG+ 88 - HD3 ARG+ 88 (0.20) Peak 870 (1.69, 1.70, 28.27 ppm): 2 diagonal assignments: * QD LYS+ 60 - QD LYS+ 60 (0.89) kept HG2 PRO 25 - HG2 PRO 25 (0.21) Peak 871 (0.72, 4.46, 62.22 ppm): 3 chemical-shift based assignments, quality = 0.85, support = 4.56, residual support = 73.5: * O T QG1 VAL 61 - HA VAL 61 2.83 +/- 0.08 99.997% * 99.3262% (0.85 4.56 73.52) = 100.000% kept QG1 ILE 96 - HA VAL 61 19.61 +/- 0.80 0.001% * 0.5024% (0.98 0.02 0.02) = 0.000% QD1 LEU 43 - HA VAL 61 17.21 +/- 0.70 0.002% * 0.1714% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.78, 4.46, 62.22 ppm): 6 chemical-shift based assignments, quality = 0.85, support = 4.26, residual support = 73.5: * O T QG2 VAL 61 - HA VAL 61 2.11 +/- 0.06 99.944% * 98.3783% (0.85 4.26 73.52) = 100.000% kept HG LEU 22 - HA VAL 61 9.69 +/- 1.22 0.015% * 0.4260% (0.78 0.02 0.02) = 0.000% HG13 ILE 24 - HA VAL 61 7.88 +/- 0.25 0.039% * 0.1479% (0.27 0.02 9.78) = 0.000% HB2 LEU 76 - HA VAL 61 18.06 +/- 0.47 0.000% * 0.4443% (0.82 0.02 0.02) = 0.000% QG2 ILE 96 - HA VAL 61 18.92 +/- 0.42 0.000% * 0.5214% (0.96 0.02 0.02) = 0.000% QG2 VAL 71 - HA VAL 61 14.50 +/- 0.34 0.001% * 0.0821% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 875 (0.72, 0.72, 23.42 ppm): 1 diagonal assignment: * QG1 VAL 61 - QG1 VAL 61 (0.87) kept Peak 877 (0.78, 0.79, 63.88 ppm): 1 diagonal assignment: * QG2 VAL 61 - QG2 VAL 61 (0.87) kept Peak 882 (1.27, 1.28, 40.44 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (0.90) kept Peak 883 (1.27, 5.01, 54.35 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 6.31, residual support = 163.9: * O T HB3 LEU 63 - HA LEU 63 2.75 +/- 0.12 99.727% * 99.1671% (0.90 6.31 163.93) = 99.999% kept QD1 LEU 82 - HA LEU 63 8.68 +/- 0.29 0.107% * 0.3336% (0.96 0.02 0.02) = 0.000% HD2 LYS+ 56 - HA LEU 63 9.26 +/- 0.93 0.088% * 0.3336% (0.96 0.02 0.02) = 0.000% QG2 THR 51 - HA LEU 63 9.10 +/- 0.20 0.079% * 0.1657% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.32, 5.01, 54.35 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 5.57, residual support = 163.9: * O HG LEU 63 - HA LEU 63 2.99 +/- 0.16 98.918% * 98.9393% (0.90 5.57 163.93) = 99.999% kept QG LYS+ 55 - HA LEU 63 6.60 +/- 0.16 0.908% * 0.0761% (0.19 0.02 13.64) = 0.001% QB ALA 34 - HA LEU 63 9.48 +/- 0.32 0.107% * 0.2794% (0.71 0.02 0.02) = 0.000% QG LYS+ 60 - HA LEU 63 10.61 +/- 0.35 0.055% * 0.3213% (0.82 0.02 0.02) = 0.000% HG12 ILE 14 - HA LEU 63 13.84 +/- 0.96 0.012% * 0.3839% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 887 (0.31, 0.32, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 63 - QD1 LEU 63 (0.87) kept Peak 889 (1.32, 1.33, 26.65 ppm): 3 diagonal assignments: * HG LEU 63 - HG LEU 63 (0.90) kept HG12 ILE 14 - HG12 ILE 14 (0.23) QG LYS+ 60 - QG LYS+ 60 (0.22) Peak 892 (0.55, 0.56, 23.09 ppm): 2 diagonal assignments: * QD2 LEU 63 - QD2 LEU 63 (0.89) kept QD2 LEU 22 - QD2 LEU 22 (0.71) Peak 893 (0.55, 5.01, 54.35 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.88, residual support = 163.9: * T QD2 LEU 63 - HA LEU 63 1.79 +/- 0.07 99.957% * 99.6932% (0.88 6.88 163.93) = 100.000% kept T QD2 LEU 22 - HA LEU 63 6.57 +/- 0.20 0.043% * 0.2348% (0.71 0.02 47.57) = 0.000% QG2 ILE 95 - HA LEU 63 15.86 +/- 0.26 0.000% * 0.0720% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 897 (0.97, 0.98, 23.42 ppm): 1 diagonal assignment: * QG2 THR 64 - QG2 THR 64 (0.87) kept Peak 900 (1.21, 1.22, 63.23 ppm): 1 diagonal assignment: * QG1 VAL 65 - QG1 VAL 65 (0.90) kept Peak 901 (1.21, 3.88, 65.70 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 4.31, residual support = 62.2: * O T QG1 VAL 65 - HA VAL 65 2.64 +/- 0.38 99.913% * 98.1654% (0.91 4.31 62.23) = 100.000% kept HB3 LEU 42 - HA VAL 65 10.74 +/- 0.27 0.030% * 0.4888% (0.98 0.02 0.02) = 0.000% QE MET 54 - HA VAL 65 10.48 +/- 0.15 0.035% * 0.2991% (0.60 0.02 0.02) = 0.000% HG3 GLU- 23 - HA VAL 65 14.89 +/- 0.49 0.005% * 0.4119% (0.83 0.02 0.02) = 0.000% QG2 THR 39 - HA VAL 65 13.29 +/- 0.88 0.008% * 0.1230% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 56 - HA VAL 65 15.87 +/- 0.43 0.003% * 0.2792% (0.56 0.02 0.02) = 0.000% HB3 LEU 82 - HA VAL 65 14.44 +/- 0.34 0.005% * 0.1230% (0.25 0.02 0.02) = 0.000% QG2 THR 4 - HA VAL 65 25.15 +/- 2.03 0.000% * 0.1098% (0.22 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 902 (1.12, 3.88, 65.70 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 4.63, residual support = 62.2: * O T QG2 VAL 65 - HA VAL 65 2.37 +/- 0.04 99.996% * 98.5544% (0.89 4.63 62.23) = 100.000% kept QG2 ILE 38 - HA VAL 65 17.28 +/- 0.42 0.001% * 0.3799% (0.79 0.02 0.02) = 0.000% HG3 ARG+ 48 - HA VAL 65 16.61 +/- 0.51 0.001% * 0.1618% (0.34 0.02 0.02) = 0.000% HG13 ILE 14 - HA VAL 65 15.55 +/- 0.70 0.001% * 0.1056% (0.22 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 65 15.84 +/- 0.40 0.001% * 0.0939% (0.20 0.02 0.02) = 0.000% HG13 ILE 95 - HA VAL 65 18.83 +/- 0.24 0.000% * 0.2309% (0.48 0.02 0.02) = 0.000% HG3 ARG+ 88 - HA VAL 65 25.16 +/- 1.76 0.000% * 0.4734% (0.99 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 904 (1.12, 1.13, 62.58 ppm): 1 diagonal assignment: * QG2 VAL 65 - QG2 VAL 65 (0.89) kept Peak 913 (2.48, 2.49, 36.36 ppm): 1 diagonal assignment: * HG2 GLU- 68 - HG2 GLU- 68 (0.87) kept Peak 914 (2.36, 2.37, 36.36 ppm): 1 diagonal assignment: * HG3 GLU- 68 - HG3 GLU- 68 (0.89) kept Peak 923 (2.60, 2.61, 24.71 ppm): 1 diagonal assignment: * HA VAL 71 - HA VAL 71 (0.89) kept Peak 925 (1.90, 2.61, 24.71 ppm): 11 chemical-shift based assignments, quality = 0.921, support = 4.3, residual support = 90.0: * O HB VAL 71 - HA VAL 71 2.82 +/- 0.27 85.103% * 98.0417% (0.92 4.30 89.98) = 99.980% kept QB PHE 70 - HA VAL 71 3.85 +/- 0.19 14.747% * 0.1099% (0.22 0.02 28.80) = 0.019% QB LYS+ 80 - HA VAL 71 8.65 +/- 0.45 0.120% * 0.2030% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 17 - HA VAL 71 11.67 +/- 0.84 0.021% * 0.3391% (0.69 0.02 0.02) = 0.000% HB3 GLU- 16 - HA VAL 71 14.42 +/- 0.59 0.006% * 0.2403% (0.49 0.02 0.02) = 0.000% HB VAL 7 - HA VAL 71 18.58 +/- 0.61 0.001% * 0.1684% (0.34 0.02 0.02) = 0.000% QB GLU- 6 - HA VAL 71 19.72 +/- 0.49 0.001% * 0.2213% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 60 - HA VAL 71 20.80 +/- 0.75 0.001% * 0.2403% (0.49 0.02 0.02) = 0.000% HB3 TYR 31 - HA VAL 71 20.51 +/- 0.90 0.001% * 0.1231% (0.25 0.02 0.02) = 0.000% HB3 GLU- 59 - HA VAL 71 25.13 +/- 0.78 0.000% * 0.2030% (0.41 0.02 0.02) = 0.000% QG PRO 37 - HA VAL 71 22.70 +/- 0.43 0.000% * 0.1099% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 926 (0.31, 2.61, 24.71 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 4.97, residual support = 90.0: * O T QG1 VAL 71 - HA VAL 71 2.25 +/- 0.18 99.894% * 99.0107% (0.87 4.97 89.98) = 100.000% kept QD1 LEU 63 - HA VAL 71 7.26 +/- 0.30 0.094% * 0.3982% (0.87 0.02 0.02) = 0.000% QD1 ILE 24 - HA VAL 71 10.45 +/- 0.31 0.011% * 0.2235% (0.49 0.02 0.02) = 0.000% QG1 VAL 7 - HA VAL 71 17.01 +/- 0.77 0.001% * 0.3676% (0.80 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 927 (0.74, 2.61, 24.71 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 4.73, residual support = 90.0: * O T QG2 VAL 71 - HA VAL 71 2.83 +/- 0.18 98.961% * 99.2694% (0.87 4.73 89.98) = 99.999% kept QG1 ILE 96 - HA VAL 71 6.31 +/- 0.35 0.993% * 0.0848% (0.17 0.02 0.02) = 0.001% QD1 LEU 43 - HA VAL 71 11.12 +/- 0.83 0.035% * 0.4468% (0.92 0.02 0.02) = 0.000% QG1 VAL 61 - HA VAL 71 13.01 +/- 0.38 0.011% * 0.1990% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 929 (0.74, 0.75, 63.23 ppm): 1 diagonal assignment: * QG2 VAL 71 - QG2 VAL 71 (0.87) kept Peak 931 (0.31, 0.32, 22.77 ppm): 1 diagonal assignment: * QG1 VAL 71 - QG1 VAL 71 (0.87) kept Peak 933 (1.54, 3.99, 59.09 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 4.13, residual support = 75.6: * O T HG2 LYS+ 72 - HA LYS+ 72 3.74 +/- 0.07 99.986% * 99.4967% (0.91 4.13 75.59) = 100.000% kept HG12 ILE 85 - HA LYS+ 72 18.07 +/- 0.40 0.008% * 0.3582% (0.68 0.02 0.02) = 0.000% HG2 GLU- 23 - HA LYS+ 72 18.87 +/- 0.37 0.006% * 0.1450% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 935 (1.44, 3.99, 59.09 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.73, residual support = 75.6: * O T HG3 LYS+ 72 - HA LYS+ 72 2.90 +/- 0.07 99.346% * 98.6761% (0.91 4.73 75.59) = 99.998% kept HB3 ASN 74 - HA LYS+ 72 6.81 +/- 0.29 0.629% * 0.3455% (0.76 0.02 1.95) = 0.002% HB2 LEU 63 - HA LYS+ 72 12.71 +/- 0.27 0.014% * 0.3776% (0.83 0.02 0.02) = 0.000% HB3 GLU- 23 - HA LYS+ 72 16.58 +/- 0.42 0.003% * 0.3283% (0.72 0.02 0.02) = 0.000% HB3 PHE 84 - HA LYS+ 72 17.22 +/- 0.64 0.002% * 0.2027% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 48 - HA LYS+ 72 14.94 +/- 0.83 0.006% * 0.0698% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.54, 1.55, 25.04 ppm): 1 diagonal assignment: * HG2 LYS+ 72 - HG2 LYS+ 72 (0.90) kept Peak 937 (1.44, 1.45, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 72 - HG3 LYS+ 72 (0.90) kept Peak 941 (1.69, 3.99, 59.09 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD LYS+ 17 - HA LYS+ 72 11.80 +/- 1.22 63.275% * 3.6961% (0.20 0.02 0.02) = 46.089% HB2 LEU 43 - HA LYS+ 72 14.58 +/- 0.68 19.277% * 3.2709% (0.17 0.02 0.02) = 12.426% HD3 LYS+ 55 - HA LYS+ 72 19.81 +/- 0.76 2.998% * 18.5116% (0.98 0.02 0.02) = 10.936% HB2 GLU- 23 - HA LYS+ 72 17.23 +/- 0.41 6.645% * 7.6783% (0.41 0.02 0.02) = 10.055% QD LYS+ 60 - HA LYS+ 72 20.11 +/- 1.88 2.935% * 17.2410% (0.91 0.02 0.02) = 9.973% HG2 PRO 25 - HA LYS+ 72 21.96 +/- 0.46 1.580% * 13.5622% (0.72 0.02 0.02) = 4.223% HB3 LYS+ 55 - HA LYS+ 72 20.91 +/- 0.59 2.092% * 7.0097% (0.37 0.02 0.02) = 2.890% HG LEU 26 - HA LYS+ 72 25.95 +/- 0.68 0.574% * 16.2009% (0.86 0.02 0.02) = 1.833% QB GLU- 30 - HA LYS+ 72 25.61 +/- 0.33 0.624% * 12.8293% (0.68 0.02 0.02) = 1.577% Peak unassigned. Peak 943 (2.98, 2.99, 42.19 ppm): 2 diagonal assignments: * QE LYS+ 72 - QE LYS+ 72 (0.91) kept QE LYS+ 11 - QE LYS+ 11 (0.89) Peak 947 (1.43, 4.47, 53.43 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 3.2, residual support = 40.7: * O T HB3 ASN 74 - HA ASN 74 2.71 +/- 0.13 99.519% * 97.0592% (0.88 3.20 40.72) = 99.998% kept T HB3 ASN 74 - HA ASN 100 7.21 +/- 0.97 0.358% * 0.5565% (0.81 0.02 0.02) = 0.002% HG3 LYS+ 72 - HA ASN 74 8.47 +/- 0.08 0.111% * 0.1879% (0.27 0.02 1.95) = 0.000% HB2 LEU 63 - HA ASN 74 15.33 +/- 0.34 0.003% * 0.5644% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 72 - HA ASN 100 13.44 +/- 0.36 0.007% * 0.1725% (0.25 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 100 18.52 +/- 0.71 0.001% * 0.5183% (0.75 0.02 0.02) = 0.000% HG13 ILE 38 - HA ASN 74 27.66 +/- 0.96 0.000% * 0.4907% (0.71 0.02 0.02) = 0.000% HG13 ILE 38 - HA ASN 100 31.28 +/- 0.95 0.000% * 0.4506% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 949 (2.65, 4.32, 56.96 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 2.6, residual support = 20.3: * O HB3 ASP- 73 - HA ASP- 73 3.00 +/- 0.03 99.803% * 98.0173% (0.96 2.60 20.34) = 99.999% kept QG MET 101 - HA ASP- 73 11.25 +/- 1.88 0.194% * 0.6414% (0.82 0.02 0.02) = 0.001% HG2 MET 10 - HA ASP- 73 18.56 +/- 0.42 0.002% * 0.6149% (0.78 0.02 0.02) = 0.000% HD2 PRO 25 - HA ASP- 73 21.61 +/- 0.55 0.001% * 0.7264% (0.93 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 950 (2.65, 2.66, 41.08 ppm): 1 diagonal assignment: * HB3 ASP- 73 - HB3 ASP- 73 (0.90) kept Peak 955 (1.43, 1.43, 39.10 ppm): 1 diagonal assignment: * HB3 ASN 74 - HB3 ASN 74 (0.89) kept Peak 960 (0.41, 0.41, 24.06 ppm): 1 diagonal assignment: * QD2 LEU 76 - QD2 LEU 76 (0.87) kept Peak 961 (0.97, 0.98, 26.65 ppm): 1 diagonal assignment: * HG LEU 76 - HG LEU 76 (0.89) kept Peak 962 (0.40, 0.40, 26.65 ppm): 1 diagonal assignment: * QD1 LEU 76 - QD1 LEU 76 (0.89) kept Peak 963 (2.19, 2.20, 35.39 ppm): 1 diagonal assignment: * QG GLU- 77 - QG GLU- 77 (0.89) kept Peak 964 (2.19, 4.65, 54.08 ppm): 7 chemical-shift based assignments, quality = 0.865, support = 4.31, residual support = 65.1: * O T QG GLU- 77 - HA GLU- 77 2.29 +/- 0.23 81.927% * 97.4563% (0.87 4.31 65.18) = 99.886% kept O T HB2 GLU- 77 - HA GLU- 77 2.97 +/- 0.08 18.024% * 0.5031% (0.96 0.02 65.18) = 0.113% QB GLU- 68 - HA GLU- 77 9.00 +/- 0.36 0.024% * 0.4770% (0.91 0.02 0.02) = 0.000% HB2 MET 101 - HA GLU- 77 10.82 +/- 2.11 0.023% * 0.4942% (0.95 0.02 0.02) = 0.000% HB2 LEU 42 - HA GLU- 77 14.71 +/- 0.37 0.001% * 0.4654% (0.89 0.02 0.02) = 0.000% HB2 PHE 84 - HA GLU- 77 16.55 +/- 0.56 0.001% * 0.0998% (0.19 0.02 0.02) = 0.000% QG GLU- 6 - HA GLU- 77 22.76 +/- 0.66 0.000% * 0.5042% (0.97 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 977 (1.00, 5.37, 63.71 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 3.31, residual support = 35.6: * O T QG2 THR 91 - HA THR 91 2.53 +/- 0.21 98.492% * 98.9167% (0.89 3.31 35.56) = 99.995% kept QG1 VAL 40 - HA THR 91 5.37 +/- 0.34 1.268% * 0.2738% (0.41 0.02 0.02) = 0.004% QD1 ILE 38 - HA THR 91 7.16 +/- 0.55 0.225% * 0.4039% (0.60 0.02 0.02) = 0.001% QG2 THR 64 - HA THR 91 11.45 +/- 0.44 0.012% * 0.1318% (0.20 0.02 0.02) = 0.000% HG LEU 76 - HA THR 91 15.57 +/- 0.61 0.002% * 0.2738% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 978 (1.00, 1.01, 63.23 ppm): 1 diagonal assignment: * QG2 THR 91 - QG2 THR 91 (0.89) kept Peak 980 (3.91, 3.92, 29.24 ppm): 1 diagonal assignment: * HB THR 91 - HB THR 91 (0.89) kept Peak 984 (1.58, 1.58, 26.65 ppm): 1 diagonal assignment: * QG LYS+ 80 - QG LYS+ 80 (1.00) kept Peak 985 (1.88, 1.89, 34.42 ppm): 2 diagonal assignments: * QB LYS+ 80 - QB LYS+ 80 (0.91) kept HB VAL 7 - HB VAL 7 (0.55) Peak 989 (1.77, 5.15, 53.93 ppm): 16 chemical-shift based assignments, quality = 0.865, support = 4.78, residual support = 142.9: * O T HG LEU 82 - HA LEU 82 3.00 +/- 0.14 94.275% * 96.0607% (0.87 4.78 142.96) = 99.981% kept HB ILE 95 - HA LEU 82 5.21 +/- 0.21 3.627% * 0.3426% (0.74 0.02 0.02) = 0.014% T HG LEU 82 - HA LYS+ 11 5.87 +/- 0.33 1.870% * 0.2447% (0.53 0.02 14.36) = 0.005% HB3 LYS+ 17 - HA LYS+ 11 9.97 +/- 1.35 0.100% * 0.1122% (0.24 0.02 0.02) = 0.000% HB ILE 95 - HA LYS+ 11 10.53 +/- 0.40 0.053% * 0.2085% (0.45 0.02 0.02) = 0.000% HB VAL 61 - HA LYS+ 11 11.63 +/- 0.58 0.031% * 0.1435% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 17 - HA LEU 82 12.58 +/- 1.23 0.021% * 0.1843% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LEU 82 16.10 +/- 0.56 0.004% * 0.4474% (0.96 0.02 0.02) = 0.000% HB VAL 61 - HA LEU 82 16.14 +/- 0.62 0.004% * 0.2359% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LYS+ 11 16.61 +/- 0.66 0.003% * 0.2722% (0.59 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HA LEU 82 19.08 +/- 0.46 0.002% * 0.4444% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA LYS+ 11 16.72 +/- 0.61 0.003% * 0.1328% (0.29 0.02 0.02) = 0.000% HD2 LYS+ 55 - HA LYS+ 11 19.21 +/- 0.70 0.002% * 0.2581% (0.56 0.02 0.02) = 0.000% HD2 LYS+ 55 - HA LEU 82 20.88 +/- 0.59 0.001% * 0.4241% (0.91 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HA LYS+ 11 19.39 +/- 0.71 0.001% * 0.2704% (0.58 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA LEU 82 19.05 +/- 0.35 0.002% * 0.2182% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 990 (1.77, 1.78, 27.95 ppm): 2 diagonal assignments: * HG LEU 82 - HG LEU 82 (0.89) kept HG3 ARG+ 53 - HG3 ARG+ 53 (0.24) Peak 992 (1.26, 1.27, 26.65 ppm): 1 diagonal assignment: * QD1 LEU 82 - QD1 LEU 82 (0.87) kept Peak 996 (0.94, 0.95, 25.68 ppm): 2 diagonal assignments: * QD2 LEU 82 - QD2 LEU 82 (0.87) kept HG3 LYS+ 56 - HG3 LYS+ 56 (0.20) Peak 998 (3.17, 5.11, 54.62 ppm): 4 chemical-shift based assignments, quality = 0.479, support = 0.0117, residual support = 0.0117: HB3 SER 18 - HA GLN 83 12.66 +/- 0.56 44.755% * 35.9237% (0.82 0.02 0.02) = 58.474% kept HD3 ARG+ 90 - HA GLN 83 14.94 +/- 0.88 17.218% * 42.6278% (0.97 0.02 0.02) = 26.694% QB HIS 99 - HA GLN 83 13.41 +/- 0.63 31.594% * 10.7242% (0.24 0.02 0.02) = 12.323% HB2 ASN 69 - HA GLN 83 17.54 +/- 0.56 6.432% * 10.7242% (0.24 0.02 0.02) = 2.509% Distance limit 5.50 A violated in 20 structures by 7.16 A, eliminated. Peak unassigned. Peak 1001 (1.96, 5.11, 54.62 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 52.8: * O HB3 GLN 83 - HA GLN 83 2.90 +/- 0.25 99.993% * 99.1645% (0.98 4.26 52.78) = 100.000% kept HB3 GLU- 77 - HA GLN 83 15.60 +/- 0.40 0.005% * 0.3195% (0.67 0.02 0.02) = 0.000% HB VAL 65 - HA GLN 83 20.04 +/- 0.28 0.001% * 0.3725% (0.78 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA GLN 83 18.12 +/- 0.52 0.002% * 0.1436% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1002 (2.46, 5.11, 54.62 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 52.8: * O HB2 GLN 83 - HA GLN 83 2.47 +/- 0.17 99.999% * 99.9073% (0.98 4.26 52.78) = 100.000% kept HG2 GLU- 68 - HA GLN 83 17.98 +/- 0.37 0.001% * 0.0927% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.55, 4.74, 62.01 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.97, residual support = 142.3: * O T HG12 ILE 85 - HA ILE 85 3.21 +/- 0.16 99.928% * 99.4474% (0.90 4.97 142.26) = 100.000% kept QG ARG+ 90 - HA ILE 85 11.07 +/- 0.81 0.071% * 0.1204% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 72 - HA ILE 85 22.19 +/- 0.27 0.001% * 0.4321% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1007 (1.04, 4.74, 62.01 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.98, residual support = 142.3: * O T HG13 ILE 85 - HA ILE 85 3.21 +/- 0.57 99.953% * 99.4629% (0.90 4.98 142.26) = 100.000% kept T QG1 VAL 52 - HA ILE 85 12.56 +/- 0.49 0.043% * 0.1080% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 56 - HA ILE 85 19.20 +/- 1.62 0.004% * 0.4292% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1008 (1.55, 1.56, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 85 - HG12 ILE 85 (0.90) kept Peak 1012 (1.04, 1.05, 27.95 ppm): 1 diagonal assignment: * HG13 ILE 85 - HG13 ILE 85 (0.90) kept Peak 1014 (0.96, 0.97, 59.99 ppm): 2 diagonal assignments: * QG2 ILE 85 - QG2 ILE 85 (0.89) kept QG2 ILE 14 - QG2 ILE 14 (0.09) Peak 1017 (0.87, 0.88, 55.79 ppm): 2 diagonal assignments: * QD1 ILE 85 - QD1 ILE 85 (0.87) kept QD1 ILE 95 - QD1 ILE 95 (0.06) Peak 1025 (1.35, 1.36, 28.59 ppm): 1 diagonal assignment: * HG2 ARG+ 88 - HG2 ARG+ 88 (0.89) kept Peak 1026 (1.12, 1.13, 28.59 ppm): 2 diagonal assignments: * HG3 ARG+ 88 - HG3 ARG+ 88 (0.90) kept HG13 ILE 95 - HG13 ILE 95 (0.23) Peak 1028 (1.35, 3.02, 59.30 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 4.44, residual support = 105.1: * O T HG2 ARG+ 88 - HA ARG+ 88 3.49 +/- 0.49 98.915% * 98.6042% (0.88 4.44 105.06) = 99.999% kept QB ALA 2 - HA ARG+ 88 8.88 +/- 1.50 1.048% * 0.0868% (0.17 0.02 0.02) = 0.001% QB ALA 34 - HA ARG+ 88 15.13 +/- 0.71 0.018% * 0.1690% (0.33 0.02 0.02) = 0.000% QG LYS+ 55 - HA ARG+ 88 19.42 +/- 0.73 0.004% * 0.4443% (0.88 0.02 0.02) = 0.000% HG LEU 63 - HA ARG+ 88 16.73 +/- 1.08 0.010% * 0.0868% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 17 - HA ARG+ 88 23.32 +/- 1.03 0.001% * 0.4856% (0.96 0.02 0.02) = 0.000% QG LYS+ 60 - HA ARG+ 88 20.73 +/- 1.27 0.003% * 0.1235% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1029 (1.12, 3.02, 59.30 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 3.76, residual support = 105.1: * O T HG3 ARG+ 88 - HA ARG+ 88 2.84 +/- 0.58 99.890% * 98.1976% (0.90 3.76 105.06) = 99.999% kept QG2 ILE 38 - HA ARG+ 88 9.73 +/- 0.89 0.088% * 0.5359% (0.93 0.02 0.02) = 0.000% T HG13 ILE 95 - HA ARG+ 88 14.91 +/- 0.59 0.010% * 0.3891% (0.67 0.02 0.02) = 0.000% HG12 ILE 24 - HA ARG+ 88 14.51 +/- 1.28 0.009% * 0.1413% (0.24 0.02 0.02) = 0.000% QG2 VAL 65 - HA ARG+ 88 20.43 +/- 0.61 0.001% * 0.4114% (0.71 0.02 0.02) = 0.000% HG3 ARG+ 48 - HA ARG+ 88 22.29 +/- 1.56 0.001% * 0.1121% (0.19 0.02 0.02) = 0.000% HG13 ILE 14 - HA ARG+ 88 24.70 +/- 1.23 0.000% * 0.2126% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1032 (3.21, 3.22, 43.49 ppm): 1 diagonal assignment: * HD2 ARG+ 88 - HD2 ARG+ 88 (0.87) kept Peak 1033 (2.95, 2.96, 43.49 ppm): 3 diagonal assignments: * HD3 ARG+ 88 - HD3 ARG+ 88 (0.89) kept HD3 ARG+ 48 - HD3 ARG+ 48 (0.25) HE3 LYS+ 60 - HE3 LYS+ 60 (0.22) Peak 1040 (1.56, 1.57, 26.01 ppm): 1 diagonal assignment: * QG ARG+ 90 - QG ARG+ 90 (0.89) kept Peak 1046 (3.40, 3.41, 43.81 ppm): 2 diagonal assignments: * HD2 ARG+ 90 - HD2 ARG+ 90 (0.89) kept QD ARG+ 53 - QD ARG+ 53 (0.04) Peak 1047 (3.17, 3.18, 43.81 ppm): 1 diagonal assignment: * HD3 ARG+ 90 - HD3 ARG+ 90 (0.91) kept Peak 1051 (2.75, 5.27, 57.81 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.8, residual support = 59.9: * O T HB3 TYR 93 - HA TYR 93 2.90 +/- 0.06 99.947% * 99.3313% (0.90 4.80 59.88) = 100.000% kept HB3 PHE 28 - HA TYR 93 13.22 +/- 0.42 0.011% * 0.4139% (0.90 0.02 0.02) = 0.000% HB2 ASP- 73 - HA TYR 93 11.15 +/- 0.45 0.032% * 0.0712% (0.15 0.02 0.02) = 0.000% HB2 ASN 100 - HA TYR 93 14.28 +/- 0.77 0.007% * 0.0808% (0.18 0.02 0.02) = 0.000% QB ASP- 78 - HA TYR 93 17.81 +/- 0.31 0.002% * 0.1028% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.75, 2.76, 40.29 ppm): 1 diagonal assignment: * HB3 TYR 93 - HB3 TYR 93 (0.89) kept Peak 1057 (0.23, 0.24, 63.23 ppm): 1 diagonal assignment: * QG2 VAL 94 - QG2 VAL 94 (0.87) kept Peak 1061 (1.47, 1.48, 28.59 ppm): 2 diagonal assignments: * HG12 ILE 95 - HG12 ILE 95 (0.87) kept HG3 PRO 25 - HG3 PRO 25 (0.03) Peak 1062 (1.10, 1.11, 28.59 ppm): 2 diagonal assignments: * HG13 ILE 95 - HG13 ILE 95 (0.87) kept HG3 ARG+ 88 - HG3 ARG+ 88 (0.10) Peak 1063 (0.52, 0.53, 59.67 ppm): 1 diagonal assignment: * QG2 ILE 95 - QG2 ILE 95 (0.87) kept Peak 1064 (0.85, 0.86, 55.46 ppm): 2 diagonal assignments: * QD1 ILE 95 - QD1 ILE 95 (0.87) kept QD1 ILE 85 - QD1 ILE 85 (0.02) Peak 1065 (0.71, 0.72, 27.95 ppm): 1 diagonal assignment: * QG1 ILE 96 - QG1 ILE 96 (0.89) kept Peak 1068 (0.61, 0.62, 56.11 ppm): 1 diagonal assignment: * QD1 ILE 96 - QD1 ILE 96 (0.87) kept Peak 1069 (0.78, 0.79, 59.99 ppm): 1 diagonal assignment: * QG2 ILE 96 - QG2 ILE 96 (0.87) kept Peak 1078 (4.02, 4.03, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 98 - HA2 GLY 98 (0.89) kept Peak 1079 (4.42, 4.42, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 98 - HA1 GLY 98 (0.90) kept Peak 1080 (2.63, 2.64, 31.83 ppm): 1 diagonal assignment: * QG MET 101 - QG MET 101 (0.91) kept Peak 1081 (3.85, 3.86, 57.08 ppm): 1 diagonal assignment: * HA MET 101 - HA MET 101 (0.91) kept Peak 1083 (2.19, 2.20, 32.80 ppm): 1 diagonal assignment: * HB2 MET 101 - HB2 MET 101 (0.91) kept Peak 1084 (2.12, 2.13, 32.80 ppm): 2 diagonal assignments: * HB3 MET 101 - HB3 MET 101 (0.91) kept HB2 MET 1 - HB2 MET 1 (0.06) Peak 1085 (0.32, 0.33, 52.55 ppm): 1 diagonal assignment: * QD1 ILE 24 - QD1 ILE 24 (0.87) kept Peak 1086 (0.60, 0.33, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 7.31, residual support = 209.0: * T QG2 ILE 24 - QD1 ILE 24 2.99 +/- 0.28 98.535% * 99.6315% (0.89 7.31 209.02) = 99.997% kept QD1 LEU 42 - QD1 ILE 24 6.35 +/- 0.45 1.384% * 0.1965% (0.65 0.02 0.02) = 0.003% QD1 ILE 96 - QD1 ILE 24 9.94 +/- 0.29 0.080% * 0.1720% (0.56 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1087 (0.60, 0.61, 57.73 ppm): 1 diagonal assignment: * QG2 ILE 24 - QG2 ILE 24 (0.89) kept Peak 1089 (1.09, 1.09, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 24 - HG12 ILE 24 (0.89) kept Peak 1090 (0.80, 0.81, 27.95 ppm): 1 diagonal assignment: * HG13 ILE 24 - HG13 ILE 24 (0.89) kept Peak 1091 (0.80, 0.33, 52.55 ppm): 6 chemical-shift based assignments, quality = 0.894, support = 6.4, residual support = 208.9: * O T HG13 ILE 24 - QD1 ILE 24 2.14 +/- 0.02 82.612% * 98.7775% (0.89 6.41 209.02) = 99.935% kept HG LEU 22 - QD1 ILE 24 3.46 +/- 0.92 15.554% * 0.3084% (0.89 0.02 2.86) = 0.059% T QG2 VAL 61 - QD1 ILE 24 4.04 +/- 0.10 1.817% * 0.2872% (0.83 0.02 9.78) = 0.006% HB2 LEU 76 - QD1 ILE 24 10.74 +/- 0.33 0.005% * 0.2983% (0.87 0.02 0.02) = 0.000% QD1 ILE 14 - QD1 ILE 24 9.72 +/- 0.49 0.009% * 0.1061% (0.31 0.02 0.02) = 0.000% QG2 ILE 96 - QD1 ILE 24 11.77 +/- 0.28 0.003% * 0.2225% (0.65 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.09, 0.33, 52.55 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 6.33, residual support = 209.0: * O T HG12 ILE 24 - QD1 ILE 24 2.14 +/- 0.01 99.250% * 99.3357% (0.89 6.33 209.02) = 99.999% kept QG1 VAL 52 - QD1 ILE 24 4.87 +/- 0.19 0.732% * 0.1704% (0.49 0.02 0.02) = 0.001% HG13 ILE 14 - QD1 ILE 24 9.87 +/- 0.85 0.012% * 0.2676% (0.76 0.02 0.02) = 0.000% HG13 ILE 95 - QD1 ILE 24 12.83 +/- 0.34 0.002% * 0.1570% (0.45 0.02 0.02) = 0.000% QG2 ILE 38 - QD1 ILE 24 11.43 +/- 0.31 0.004% * 0.0693% (0.20 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1096 (1.83, 0.33, 52.55 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 5.59, residual support = 209.0: * O T HB ILE 24 - QD1 ILE 24 2.04 +/- 0.12 85.868% * 98.1227% (1.00 5.59 209.02) = 99.980% kept T QB MET 54 - QD1 ILE 24 3.01 +/- 0.48 13.047% * 0.1084% (0.31 0.02 0.02) = 0.017% T HD3 PRO 25 - QD1 ILE 24 4.77 +/- 0.30 0.727% * 0.3150% (0.89 0.02 88.45) = 0.003% HG3 PRO 33 - QD1 ILE 24 6.26 +/- 0.32 0.123% * 0.2413% (0.69 0.02 0.02) = 0.000% T HB3 LYS+ 11 - QD1 ILE 24 6.04 +/- 0.57 0.148% * 0.1575% (0.45 0.02 0.02) = 0.000% HB3 PRO 33 - QD1 ILE 24 8.42 +/- 0.30 0.019% * 0.1710% (0.49 0.02 0.02) = 0.000% HG LEU 42 - QD1 ILE 24 8.08 +/- 0.88 0.037% * 0.0542% (0.15 0.02 0.02) = 0.000% QE MET 10 - QD1 ILE 24 10.42 +/- 0.44 0.005% * 0.3513% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 90 - QD1 ILE 24 10.96 +/- 0.40 0.004% * 0.3390% (0.96 0.02 0.02) = 0.000% HG2 ARG+ 53 - QD1 ILE 24 8.38 +/- 0.49 0.020% * 0.0615% (0.17 0.02 0.02) = 0.000% QB LYS+ 72 - QD1 ILE 24 12.83 +/- 0.22 0.001% * 0.0782% (0.22 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1097 (1.83, 1.83, 37.30 ppm): 3 diagonal assignments: * HB ILE 24 - HB ILE 24 (1.00) kept HB3 LYS+ 11 - HB3 LYS+ 11 (0.20) QB MET 54 - QB MET 54 (0.06) Peak 1101 (3.41, 3.42, 57.41 ppm): 1 diagonal assignment: * HA ILE 24 - HA ILE 24 (0.89) kept Peak 1102 (3.41, 0.33, 52.55 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 7.31, residual support = 209.0: * T HA ILE 24 - QD1 ILE 24 3.40 +/- 0.19 95.653% * 99.3880% (0.89 7.31 209.02) = 99.996% kept HB2 TRP 67 - QD1 ILE 24 6.04 +/- 0.28 3.323% * 0.0675% (0.22 0.02 0.02) = 0.002% HD2 ARG+ 90 - QD1 ILE 24 9.36 +/- 0.98 0.300% * 0.3033% (1.00 0.02 0.02) = 0.001% QD ARG+ 53 - QD1 ILE 24 8.08 +/- 0.55 0.624% * 0.0936% (0.31 0.02 0.02) = 0.001% HB2 TRP 50 - QD1 ILE 24 10.83 +/- 0.29 0.099% * 0.1476% (0.49 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1109 (1.18, 1.19, 58.70 ppm): 1 diagonal assignment: * QE MET 54 - QE MET 54 (0.87) kept Peak 1110 (1.82, 1.83, 58.70 ppm): 1 diagonal assignment: * QE MET 10 - QE MET 10 (0.87) kept Peak 1119 (3.99, 4.00, 45.50 ppm): 1 diagonal assignment: * HA1 GLY 5 - HA1 GLY 5 (0.89) kept Peak 1126 (5.42, 4.49, 60.59 ppm): 2 chemical-shift based assignments, quality = 0.599, support = 0.0127, residual support = 0.0127: HA MET 54 - HA VAL 7 16.47 +/- 0.59 56.127% * 57.4443% (0.95 0.02 0.02) = 63.328% kept HA THR 51 - HA VAL 7 17.16 +/- 0.49 43.873% * 42.5557% (0.70 0.02 0.02) = 36.672% Distance limit 5.50 A violated in 20 structures by 10.97 A, eliminated. Peak unassigned. Peak 1139 (2.63, 2.64, 32.48 ppm): 1 diagonal assignment: * HG2 MET 10 - HG2 MET 10 (0.90) kept Peak 1215 (3.83, 3.84, 46.35 ppm): 1 diagonal assignment: * HA2 GLY 27 - HA2 GLY 27 (0.90) kept Peak 1302 (6.81, 4.72, 56.48 ppm): 6 chemical-shift based assignments, quality = 0.33, support = 0.0147, residual support = 3.61: HH2 TRP 67 - HA LYS+ 20 9.17 +/- 0.68 73.174% * 18.5107% (0.45 0.02 4.93) = 73.312% kept HH2 TRP 67 - HA ARG+ 53 13.08 +/- 0.35 9.189% * 32.6374% (0.79 0.02 0.02) = 16.232% QD TYR 93 - HA ARG+ 53 12.25 +/- 0.34 13.266% * 11.3326% (0.28 0.02 0.02) = 8.137% QD TYR 93 - HA LYS+ 20 15.63 +/- 0.60 2.932% * 6.4274% (0.16 0.02 0.02) = 1.020% HE22 GLN 83 - HA ARG+ 53 19.16 +/- 0.90 0.909% * 19.8396% (0.48 0.02 0.02) = 0.976% HE22 GLN 83 - HA LYS+ 20 20.84 +/- 1.00 0.531% * 11.2523% (0.27 0.02 0.02) = 0.323% Distance limit 5.50 A violated in 20 structures by 3.67 A, eliminated. Peak unassigned. Peak 1306 (3.39, 3.39, 43.49 ppm): 2 diagonal assignments: * QD ARG+ 53 - QD ARG+ 53 (1.00) kept HD2 ARG+ 90 - HD2 ARG+ 90 (0.03) Peak 1475 (7.99, 1.33, 62.26 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 1.49, residual support = 5.13: O HN ALA 34 - QB ALA 34 2.46 +/- 0.10 99.973% * 95.2347% (1.00 1.49 5.13) = 100.000% kept HN LEU 26 - QB ALA 34 10.00 +/- 0.37 0.024% * 0.5744% (0.45 0.02 0.02) = 0.000% HN THR 4 - QB ALA 34 16.72 +/- 1.58 0.001% * 1.2557% (0.98 0.02 0.02) = 0.000% HN SER 18 - QB ALA 34 17.92 +/- 0.46 0.001% * 1.2119% (0.94 0.02 0.02) = 0.000% HD21 ASN 69 - QB ALA 34 18.86 +/- 0.93 0.001% * 1.1489% (0.89 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 34 19.98 +/- 0.25 0.000% * 0.5744% (0.45 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1476 (8.44, 1.33, 62.26 ppm): 4 chemical-shift based assignments, quality = 0.996, support = 3.02, residual support = 6.86: HN PHE 36 - QB ALA 34 3.92 +/- 0.04 99.834% * 99.2863% (1.00 3.02 6.86) = 100.000% kept HN THR 91 - QB ALA 34 12.56 +/- 0.18 0.092% * 0.1152% (0.17 0.02 0.02) = 0.000% HN GLU- 23 - QB ALA 34 13.11 +/- 0.30 0.072% * 0.1465% (0.22 0.02 0.02) = 0.000% HN GLY 47 - QB ALA 34 24.37 +/- 0.86 0.002% * 0.4520% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1477 (4.70, 1.33, 62.26 ppm): 5 chemical-shift based assignments, quality = 0.222, support = 2.18, residual support = 5.13: O HA ALA 34 - QB ALA 34 2.12 +/- 0.00 99.710% * 92.4896% (0.22 2.18 5.13) = 99.993% kept HA PRO 37 - QB ALA 34 5.66 +/- 0.03 0.275% * 2.1535% (0.56 0.02 16.23) = 0.006% HA ARG+ 53 - QB ALA 34 9.24 +/- 0.32 0.015% * 1.2975% (0.34 0.02 0.02) = 0.000% HA LYS+ 20 - QB ALA 34 16.18 +/- 0.42 0.001% * 1.2975% (0.34 0.02 0.02) = 0.000% HA HIS 99 - QB ALA 34 27.61 +/- 0.37 0.000% * 2.7620% (0.72 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1478 (3.55, 1.33, 62.26 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 3.37, residual support = 16.2: T HD3 PRO 37 - QB ALA 34 4.54 +/- 0.04 100.000% *100.0000% (0.14 3.37 16.23) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1479 (2.40, 1.33, 62.26 ppm): 4 chemical-shift based assignments, quality = 0.442, support = 0.0197, residual support = 16.0: T HB2 PRO 37 - QB ALA 34 6.32 +/- 0.05 98.672% * 25.0662% (0.45 0.02 16.23) = 98.724% kept HB3 ASP- 89 - QB ALA 34 13.75 +/- 0.44 0.951% * 20.9837% (0.37 0.02 0.02) = 0.796% HB2 GLN 8 - QB ALA 34 16.92 +/- 0.23 0.269% * 38.4050% (0.69 0.02 0.02) = 0.412% HA PHE 70 - QB ALA 34 19.71 +/- 0.38 0.108% * 15.5451% (0.28 0.02 0.02) = 0.067% Distance limit 5.50 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 1480 (2.07, 1.33, 62.26 ppm): 7 chemical-shift based assignments, quality = 0.564, support = 2.25, residual support = 16.2: T HB3 PRO 37 - QB ALA 34 4.95 +/- 0.04 93.379% * 93.9246% (0.56 2.25 16.23) = 99.907% kept HG2 MET 54 - QB ALA 34 7.86 +/- 0.31 5.967% * 1.2792% (0.87 0.02 0.02) = 0.087% T QB ARG+ 88 - QB ALA 34 14.62 +/- 0.39 0.143% * 1.4714% (1.00 0.02 0.02) = 0.002% HB2 LYS+ 11 - QB ALA 34 15.47 +/- 0.60 0.103% * 1.3613% (0.92 0.02 0.02) = 0.002% HB2 MET 1 - QB ALA 34 14.26 +/- 2.69 0.352% * 0.2918% (0.20 0.02 0.02) = 0.001% HB2 GLU- 16 - QB ALA 34 19.45 +/- 0.76 0.026% * 0.9540% (0.65 0.02 0.02) = 0.000% HG3 GLN 83 - QB ALA 34 18.93 +/- 0.60 0.031% * 0.7178% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1481 (1.97, 1.33, 62.26 ppm): 5 chemical-shift based assignments, quality = 0.578, support = 0.0126, residual support = 0.0126: HB VAL 65 - QB ALA 34 14.10 +/- 0.54 37.866% * 37.9516% (0.92 0.02 0.02) = 62.755% kept HB3 MET 1 - QB ALA 34 14.32 +/- 2.46 40.140% * 9.1531% (0.22 0.02 0.02) = 16.044% HB2 LYS+ 20 - QB ALA 34 16.39 +/- 0.81 15.230% * 23.2760% (0.56 0.02 0.02) = 15.480% HB3 GLN 83 - QB ALA 34 19.57 +/- 0.48 5.204% * 23.2760% (0.56 0.02 0.02) = 5.290% HB3 GLU- 77 - QB ALA 34 23.98 +/- 0.39 1.560% * 6.3434% (0.15 0.02 0.02) = 0.432% Distance limit 5.50 A violated in 20 structures by 8.60 A, eliminated. Peak unassigned. Peak 1484 (8.28, 4.31, 52.93 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 1.93, residual support = 5.59: O HN ASP- 3 - HA ALA 2 2.54 +/- 0.41 62.664% * 98.4784% (0.51 1.94 5.62) = 99.480% kept O HN ALA 2 - HA ALA 2 2.77 +/- 0.19 37.330% * 0.8641% (0.43 0.02 10.96) = 0.520% HN VAL 7 - HA ALA 2 12.17 +/- 1.13 0.006% * 0.6575% (0.33 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1485 (8.30, 1.39, 60.73 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 2.31, residual support = 11.0: O HN ALA 2 - QB ALA 2 2.71 +/- 0.26 99.913% * 99.1806% (0.97 2.31 10.96) = 99.999% kept HN VAL 7 - QB ALA 2 9.29 +/- 1.14 0.087% * 0.8194% (0.93 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1486 (4.50, 1.39, 60.73 ppm): 8 chemical-shift based assignments, quality = 0.712, support = 3.16, residual support = 6.17: T HA MET 1 - QB ALA 2 4.08 +/- 0.15 97.727% * 97.4311% (0.71 3.16 6.17) = 99.989% kept HA VAL 7 - QB ALA 2 8.41 +/- 1.53 2.220% * 0.4804% (0.55 0.02 0.02) = 0.011% T HA LYS+ 60 - QB ALA 2 16.94 +/- 2.73 0.039% * 0.2894% (0.33 0.02 0.02) = 0.000% HA LEU 22 - QB ALA 2 20.31 +/- 2.31 0.009% * 0.5489% (0.63 0.02 0.02) = 0.000% HB2 SER 18 - QB ALA 2 25.35 +/- 2.22 0.002% * 0.8027% (0.93 0.02 0.02) = 0.000% HA ASN 74 - QB ALA 2 26.72 +/- 1.73 0.001% * 0.1679% (0.19 0.02 0.02) = 0.000% T HA ASN 69 - QB ALA 2 26.82 +/- 2.03 0.001% * 0.1486% (0.17 0.02 0.02) = 0.000% HA ASN 100 - QB ALA 2 27.41 +/- 2.04 0.001% * 0.1309% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1487 (4.79, 1.39, 60.73 ppm): 3 chemical-shift based assignments, quality = 0.473, support = 0.0111, residual support = 0.0111: HA TYR 81 - QB ALA 2 21.71 +/- 2.23 36.635% * 52.3535% (0.85 0.02 0.02) = 55.683% kept HA THR 64 - QB ALA 2 21.80 +/- 2.26 34.297% * 27.0590% (0.44 0.02 0.02) = 26.943% HA TRP 50 - QB ALA 2 22.53 +/- 1.94 29.069% * 20.5875% (0.33 0.02 0.02) = 17.375% Distance limit 5.50 A violated in 20 structures by 16.21 A, eliminated. Peak unassigned. Peak 1488 (4.79, 4.33, 61.61 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 0.0128, residual support = 0.0128: HA TYR 81 - HA THR 4 25.42 +/- 1.53 44.238% * 52.3535% (0.85 0.02 0.02) = 64.159% kept HA TRP 50 - HA THR 4 26.77 +/- 1.88 33.235% * 20.5875% (0.33 0.02 0.02) = 18.955% HA THR 64 - HA THR 4 28.30 +/- 1.47 22.527% * 27.0590% (0.44 0.02 0.02) = 16.886% Distance limit 5.50 A violated in 20 structures by 19.92 A, eliminated. Peak unassigned. Peak 1489 (7.99, 4.33, 61.61 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 3.54, residual support = 25.0: O HN THR 4 - HA THR 4 2.63 +/- 0.33 99.998% * 98.1448% (0.98 3.54 25.02) = 100.000% kept HN ALA 34 - HA THR 4 20.97 +/- 1.74 0.001% * 0.5503% (0.97 0.02 0.02) = 0.000% HN LEU 26 - HA THR 4 18.84 +/- 2.10 0.001% * 0.1894% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HA THR 4 23.99 +/- 1.69 0.000% * 0.1894% (0.33 0.02 0.02) = 0.000% HN SER 18 - HA THR 4 30.25 +/- 1.54 0.000% * 0.4816% (0.85 0.02 0.02) = 0.000% HD21 ASN 69 - HA THR 4 31.90 +/- 1.91 0.000% * 0.4446% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1490 (8.32, 4.33, 61.61 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 3.82, residual support = 19.9: O HN GLY 5 - HA THR 4 2.82 +/- 0.65 99.425% * 98.8687% (0.71 3.82 19.88) = 99.999% kept HN ALA 2 - HA THR 4 8.35 +/- 0.75 0.426% * 0.2200% (0.30 0.02 0.94) = 0.001% HN VAL 7 - HA THR 4 8.98 +/- 0.69 0.147% * 0.2931% (0.40 0.02 0.02) = 0.000% HN ILE 24 - HA THR 4 21.97 +/- 1.56 0.001% * 0.3750% (0.52 0.02 0.02) = 0.000% HN LYS+ 20 - HA THR 4 31.00 +/- 1.34 0.000% * 0.2432% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1491 (4.79, 4.33, 28.59 ppm): 3 chemical-shift based assignments, quality = 0.613, support = 0.0132, residual support = 0.0132: HA TYR 81 - HB THR 4 25.38 +/- 3.06 45.336% * 54.5096% (0.93 0.02 0.02) = 66.121% kept HA TRP 50 - HB THR 4 27.00 +/- 1.88 31.029% * 25.8345% (0.44 0.02 0.02) = 21.448% HA THR 64 - HB THR 4 28.08 +/- 2.74 23.635% * 19.6559% (0.33 0.02 0.02) = 12.430% Distance limit 5.50 A violated in 20 structures by 19.88 A, eliminated. Peak unassigned. Peak 1492 (4.70, 4.33, 28.59 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA PRO 37 - HB THR 4 18.61 +/- 2.23 53.654% * 12.1493% (0.33 0.02 0.02) = 43.594% HA ALA 34 - HB THR 4 21.20 +/- 2.22 24.263% * 14.6426% (0.40 0.02 0.02) = 23.759% HA ARG+ 53 - HB THR 4 22.84 +/- 2.38 15.747% * 20.1647% (0.55 0.02 0.02) = 21.235% HA HIS 99 - HB THR 4 30.45 +/- 2.40 3.371% * 32.8787% (0.90 0.02 0.02) = 7.413% HA LYS+ 20 - HB THR 4 30.50 +/- 2.74 2.965% * 20.1647% (0.55 0.02 0.02) = 3.998% Peak unassigned. Peak 1493 (7.99, 4.33, 28.59 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 3.89, residual support = 25.0: O HN THR 4 - HB THR 4 3.16 +/- 0.51 99.992% * 97.8950% (0.93 3.89 25.02) = 100.000% kept HN LEU 26 - HB THR 4 18.26 +/- 3.47 0.004% * 0.2798% (0.52 0.02 0.02) = 0.000% HN ALA 34 - HB THR 4 20.61 +/- 2.29 0.002% * 0.5212% (0.96 0.02 0.02) = 0.000% HN ASP- 44 - HB THR 4 24.37 +/- 1.61 0.001% * 0.2798% (0.52 0.02 0.02) = 0.000% HN SER 18 - HB THR 4 30.07 +/- 3.18 0.000% * 0.5212% (0.96 0.02 0.02) = 0.000% HD21 ASN 69 - HB THR 4 31.99 +/- 2.28 0.000% * 0.5030% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1496 (8.33, 4.33, 28.59 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 3.82, residual support = 19.9: HN GLY 5 - HB THR 4 3.77 +/- 1.07 96.812% * 99.0447% (0.93 3.82 19.88) = 99.997% kept HN ALA 2 - HB THR 4 7.93 +/- 0.71 2.302% * 0.0743% (0.13 0.02 0.94) = 0.002% HN VAL 7 - HB THR 4 9.37 +/- 1.76 0.881% * 0.1086% (0.19 0.02 0.02) = 0.001% HN ILE 24 - HB THR 4 21.57 +/- 3.17 0.005% * 0.4395% (0.78 0.02 0.02) = 0.000% HN LYS+ 20 - HB THR 4 30.82 +/- 2.94 0.001% * 0.3329% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1497 (8.25, 4.33, 28.59 ppm): 1 chemical-shift based assignment, quality = 0.785, support = 1.45, residual support = 7.75: HN ASP- 3 - HB THR 4 4.36 +/- 0.29 100.000% *100.0000% (0.78 1.45 7.75) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1499 (4.12, 1.18, 63.23 ppm): 18 chemical-shift based assignments, quality = 0.252, support = 2.96, residual support = 49.3: O T HB THR 39 - QG2 THR 39 2.17 +/- 0.01 99.906% * 83.9390% (0.25 2.96 49.32) = 99.999% kept QB SER 19 - QG1 VAL 65 7.63 +/- 0.83 0.070% * 0.3349% (0.15 0.02 0.02) = 0.000% HA GLU- 30 - QG2 THR 4 11.46 +/- 2.22 0.009% * 0.9063% (0.40 0.02 0.02) = 0.000% HA LEU 26 - QG2 THR 4 14.74 +/- 2.61 0.002% * 2.1275% (0.95 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 4 16.29 +/- 1.70 0.001% * 2.0854% (0.93 0.02 0.02) = 0.000% HA GLU- 16 - QG1 VAL 65 11.97 +/- 0.90 0.004% * 0.3439% (0.15 0.02 0.02) = 0.000% HA GLU- 30 - QG2 THR 39 12.60 +/- 0.63 0.003% * 0.2467% (0.11 0.02 0.02) = 0.000% HA ILE 95 - QG2 THR 4 18.95 +/- 2.03 0.000% * 2.1996% (0.98 0.02 0.02) = 0.000% HA LEU 26 - QG2 THR 39 14.67 +/- 0.49 0.001% * 0.5792% (0.26 0.02 0.02) = 0.000% HA ILE 95 - QG2 THR 39 15.75 +/- 1.02 0.001% * 0.5988% (0.27 0.02 0.02) = 0.000% T HB THR 39 - QG1 VAL 65 14.58 +/- 1.03 0.001% * 0.3283% (0.15 0.02 0.02) = 0.000% QB SER 19 - QG2 THR 39 17.50 +/- 0.75 0.000% * 0.5792% (0.26 0.02 0.02) = 0.000% HA LEU 26 - QG1 VAL 65 16.82 +/- 0.36 0.000% * 0.3349% (0.15 0.02 0.02) = 0.000% HA ILE 95 - QG1 VAL 65 17.59 +/- 0.17 0.000% * 0.3462% (0.15 0.02 0.02) = 0.000% QB SER 19 - QG2 THR 4 25.10 +/- 2.23 0.000% * 2.1275% (0.95 0.02 0.02) = 0.000% HA GLU- 16 - QG2 THR 39 22.01 +/- 0.89 0.000% * 0.5948% (0.26 0.02 0.02) = 0.000% HA GLU- 16 - QG2 THR 4 28.57 +/- 2.89 0.000% * 2.1850% (0.97 0.02 0.02) = 0.000% HA GLU- 30 - QG1 VAL 65 19.27 +/- 0.37 0.000% * 0.1427% (0.06 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1500 (4.75, 1.18, 63.23 ppm): 12 chemical-shift based assignments, quality = 0.0691, support = 3.49, residual support = 15.5: HA THR 64 - QG1 VAL 65 3.97 +/- 0.13 98.328% * 79.3491% (0.07 3.49 15.46) = 99.962% kept HA ILE 85 - QG2 THR 4 11.54 +/- 1.81 0.334% * 5.1584% (0.78 0.02 0.02) = 0.022% HA LYS+ 55 - QG1 VAL 65 9.37 +/- 0.39 0.623% * 0.8796% (0.13 0.02 0.02) = 0.007% HA LYS+ 55 - QG2 THR 39 11.31 +/- 0.36 0.190% * 1.5213% (0.23 0.02 0.02) = 0.004% HA ILE 85 - QG2 THR 39 12.24 +/- 1.25 0.132% * 1.4043% (0.21 0.02 0.02) = 0.002% HA ALA 34 - QG2 THR 39 10.97 +/- 0.34 0.234% * 0.3071% (0.05 0.02 0.02) = 0.001% HA THR 64 - QG2 THR 39 12.95 +/- 0.72 0.086% * 0.7863% (0.12 0.02 0.02) = 0.001% HA LYS+ 55 - QG2 THR 4 20.40 +/- 2.24 0.007% * 5.5880% (0.85 0.02 0.02) = 0.001% HA ALA 34 - QG2 THR 4 18.35 +/- 2.06 0.013% * 1.1282% (0.17 0.02 0.02) = 0.000% HA THR 64 - QG2 THR 4 23.70 +/- 2.21 0.003% * 2.8882% (0.44 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 65 14.85 +/- 0.62 0.040% * 0.1776% (0.03 0.02 0.02) = 0.000% HA ILE 85 - QG1 VAL 65 19.01 +/- 0.55 0.009% * 0.8120% (0.12 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1501 (5.25, 1.18, 63.23 ppm): 15 chemical-shift based assignments, quality = 0.257, support = 4.05, residual support = 49.3: O T HA THR 39 - QG2 THR 39 2.71 +/- 0.35 94.496% * 93.1947% (0.26 4.05 49.32) = 99.978% kept HA ARG+ 90 - QG2 THR 39 5.22 +/- 0.85 4.037% * 0.4405% (0.25 0.02 0.02) = 0.020% HA VAL 52 - QG1 VAL 65 6.14 +/- 0.67 1.165% * 0.0614% (0.03 0.02 0.81) = 0.001% HA ARG+ 90 - QG2 THR 4 11.95 +/- 1.66 0.023% * 1.6180% (0.90 0.02 0.02) = 0.000% HA VAL 52 - QG2 THR 39 8.41 +/- 0.86 0.133% * 0.1062% (0.06 0.02 0.02) = 0.000% HA PHE 62 - QG1 VAL 65 9.42 +/- 0.32 0.066% * 0.1562% (0.09 0.02 0.02) = 0.000% HA TYR 93 - QG2 THR 39 10.14 +/- 1.02 0.049% * 0.1062% (0.06 0.02 0.02) = 0.000% HA THR 39 - QG1 VAL 65 12.64 +/- 0.83 0.012% * 0.2663% (0.15 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 4 17.42 +/- 1.72 0.002% * 1.6915% (0.95 0.02 0.02) = 0.000% HA PHE 62 - QG2 THR 39 14.19 +/- 0.52 0.006% * 0.2701% (0.15 0.02 0.02) = 0.000% HA TYR 93 - QG2 THR 4 16.46 +/- 1.53 0.003% * 0.3902% (0.22 0.02 0.02) = 0.000% HA PHE 62 - QG2 THR 4 20.71 +/- 2.59 0.001% * 0.9923% (0.55 0.02 0.02) = 0.000% HA ARG+ 90 - QG1 VAL 65 16.01 +/- 0.57 0.003% * 0.2547% (0.14 0.02 0.02) = 0.000% HA TYR 93 - QG1 VAL 65 14.77 +/- 0.37 0.004% * 0.0614% (0.03 0.02 0.02) = 0.000% HA VAL 52 - QG2 THR 4 21.63 +/- 1.76 0.000% * 0.3902% (0.22 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1502 (7.49, 1.18, 63.23 ppm): 12 chemical-shift based assignments, quality = 0.258, support = 5.64, residual support = 49.3: HN THR 39 - QG2 THR 39 3.54 +/- 0.46 99.271% * 94.4840% (0.26 5.65 49.32) = 99.994% kept HN TYR 31 - QG2 THR 4 10.60 +/- 2.29 0.465% * 1.0203% (0.78 0.02 0.02) = 0.005% HN TYR 31 - QG2 THR 39 10.78 +/- 0.67 0.139% * 0.2777% (0.21 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 4 15.40 +/- 1.77 0.024% * 1.2296% (0.95 0.02 0.02) = 0.000% HN THR 39 - QG1 VAL 65 14.18 +/- 0.69 0.030% * 0.1936% (0.15 0.02 0.02) = 0.000% HN LYS+ 60 - QG2 THR 4 21.13 +/- 2.64 0.004% * 1.2713% (0.98 0.02 0.02) = 0.000% HN LYS+ 60 - QG1 VAL 65 15.01 +/- 0.35 0.021% * 0.2001% (0.15 0.02 0.02) = 0.000% HN LYS+ 60 - QG2 THR 39 17.88 +/- 0.35 0.007% * 0.3461% (0.27 0.02 0.02) = 0.000% HN LEU 76 - QG1 VAL 65 14.58 +/- 0.44 0.025% * 0.0899% (0.07 0.02 0.02) = 0.000% HN TYR 31 - QG1 VAL 65 17.80 +/- 0.39 0.007% * 0.1606% (0.12 0.02 0.02) = 0.000% HN LEU 76 - QG2 THR 39 19.12 +/- 0.96 0.005% * 0.1555% (0.12 0.02 0.02) = 0.000% HN LEU 76 - QG2 THR 4 25.07 +/- 2.21 0.001% * 0.5712% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1503 (8.03, 1.18, 63.23 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASP- 87 - QG2 THR 4 10.72 +/- 1.79 21.998% * 24.7427% (0.93 0.02 0.02) = 45.858% HN PHE 28 - QG2 THR 4 12.23 +/- 2.75 11.473% * 25.6383% (0.96 0.02 0.02) = 24.784% HN ASP- 87 - QG2 THR 39 9.33 +/- 1.45 41.154% * 6.7358% (0.25 0.02 0.02) = 23.355% HN PHE 28 - QG2 THR 39 14.24 +/- 0.66 2.773% * 6.9796% (0.26 0.02 0.02) = 1.631% HN ASP- 44 - QG2 THR 39 11.59 +/- 0.96 10.352% * 1.7755% (0.07 0.02 0.02) = 1.549% HN LEU 26 - QG2 THR 4 15.43 +/- 2.86 2.196% * 6.5221% (0.24 0.02 0.02) = 1.206% HN ARG+ 48 - QG2 THR 39 14.19 +/- 0.87 2.966% * 1.7755% (0.07 0.02 0.02) = 0.444% HN PHE 28 - QG1 VAL 65 17.98 +/- 0.36 0.691% * 4.0358% (0.15 0.02 0.02) = 0.235% HN ASP- 44 - QG1 VAL 65 14.59 +/- 0.47 2.551% * 1.0267% (0.04 0.02 0.02) = 0.221% HN ASP- 44 - QG2 THR 4 20.23 +/- 1.39 0.332% * 6.5221% (0.24 0.02 0.02) = 0.182% HN LEU 26 - QG2 THR 39 16.51 +/- 0.51 1.154% * 1.7755% (0.07 0.02 0.02) = 0.173% HN ASP- 87 - QG1 VAL 65 19.71 +/- 0.80 0.417% * 3.8948% (0.15 0.02 0.02) = 0.137% HN ARG+ 48 - QG1 VAL 65 16.87 +/- 0.41 1.043% * 1.0267% (0.04 0.02 0.02) = 0.090% HN ARG+ 48 - QG2 THR 4 23.93 +/- 1.37 0.126% * 6.5221% (0.24 0.02 0.02) = 0.069% HN LEU 26 - QG1 VAL 65 17.63 +/- 0.31 0.774% * 1.0267% (0.04 0.02 0.02) = 0.067% Peak unassigned. Peak 1504 (9.13, 1.18, 63.23 ppm): 6 chemical-shift based assignments, quality = 0.173, support = 3.79, residual support = 28.9: HN VAL 40 - QG2 THR 39 2.76 +/- 0.67 99.930% * 96.0061% (0.17 3.79 28.94) = 100.000% kept HN VAL 40 - QG1 VAL 65 11.36 +/- 0.75 0.058% * 0.2927% (0.10 0.02 0.02) = 0.000% HN VAL 40 - QG2 THR 4 17.65 +/- 1.67 0.004% * 1.8592% (0.63 0.02 0.02) = 0.000% HN GLU- 59 - QG2 THR 4 21.98 +/- 2.63 0.001% * 1.2885% (0.44 0.02 0.02) = 0.000% HN GLU- 59 - QG1 VAL 65 16.45 +/- 0.36 0.005% * 0.2028% (0.07 0.02 0.02) = 0.000% HN GLU- 59 - QG2 THR 39 19.31 +/- 0.36 0.002% * 0.3508% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1505 (8.20, 4.00, 45.50 ppm): 15 chemical-shift based assignments, quality = 0.915, support = 2.31, residual support = 9.67: O HN GLU- 6 - HA1 GLY 5 3.13 +/- 0.59 99.355% * 97.3237% (0.91 2.31 9.67) = 100.000% kept HN SER 21 - HA2 GLY 66 8.91 +/- 0.29 0.285% * 0.1060% (0.12 0.02 0.02) = 0.000% HN SER 19 - HA2 GLY 66 11.84 +/- 0.36 0.054% * 0.1130% (0.12 0.02 0.02) = 0.000% HN ILE 38 - HA1 GLY 5 18.77 +/- 1.53 0.004% * 0.6261% (0.68 0.02 0.02) = 0.000% HN ILE 96 - HA2 GLY 98 8.87 +/- 0.17 0.278% * 0.0070% (0.01 0.02 0.02) = 0.000% HN ILE 38 - HA2 GLY 66 15.48 +/- 1.09 0.010% * 0.1200% (0.13 0.02 0.02) = 0.000% HN ILE 96 - HA2 GLY 66 16.74 +/- 0.44 0.006% * 0.0539% (0.06 0.02 0.02) = 0.000% HN ILE 96 - HA1 GLY 5 22.17 +/- 0.70 0.001% * 0.2813% (0.31 0.02 0.02) = 0.000% HN SER 21 - HA1 GLY 5 27.88 +/- 1.10 0.000% * 0.5529% (0.60 0.02 0.02) = 0.000% HN SER 19 - HA1 GLY 5 30.42 +/- 0.98 0.000% * 0.5897% (0.64 0.02 0.02) = 0.000% HN GLU- 6 - HA2 GLY 66 24.85 +/- 1.45 0.001% * 0.1613% (0.18 0.02 0.02) = 0.000% HN SER 19 - HA2 GLY 98 19.59 +/- 0.68 0.002% * 0.0147% (0.02 0.02 0.02) = 0.000% HN SER 21 - HA2 GLY 98 20.71 +/- 0.57 0.002% * 0.0138% (0.01 0.02 0.02) = 0.000% HN GLU- 6 - HA2 GLY 98 24.70 +/- 0.81 0.001% * 0.0209% (0.02 0.02 0.02) = 0.000% HN ILE 38 - HA2 GLY 98 31.34 +/- 0.49 0.000% * 0.0156% (0.02 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1506 (8.32, 4.00, 45.50 ppm): 15 chemical-shift based assignments, quality = 0.72, support = 3.0, residual support = 6.0: O HN GLY 5 - HA1 GLY 5 2.77 +/- 0.16 99.310% * 98.1219% (0.72 3.00 6.00) = 99.998% kept HN VAL 7 - HA1 GLY 5 6.65 +/- 0.39 0.562% * 0.3698% (0.41 0.02 0.02) = 0.002% HN ALA 2 - HA1 GLY 5 10.19 +/- 0.94 0.054% * 0.2776% (0.31 0.02 0.02) = 0.000% HN LYS+ 20 - HA2 GLY 66 9.52 +/- 0.33 0.065% * 0.0588% (0.06 0.02 0.02) = 0.000% HN ILE 24 - HA2 GLY 66 14.60 +/- 0.70 0.005% * 0.0907% (0.10 0.02 0.02) = 0.000% HN ILE 24 - HA1 GLY 5 21.07 +/- 1.13 0.001% * 0.4732% (0.52 0.02 0.02) = 0.000% HN VAL 7 - HA2 GLY 66 20.83 +/- 1.19 0.001% * 0.0709% (0.08 0.02 0.02) = 0.000% HN LYS+ 20 - HA1 GLY 5 29.59 +/- 1.07 0.000% * 0.3068% (0.34 0.02 0.02) = 0.000% HN GLY 5 - HA2 GLY 66 26.43 +/- 1.90 0.000% * 0.1252% (0.14 0.02 0.02) = 0.000% HN ALA 2 - HA2 GLY 66 28.81 +/- 3.15 0.000% * 0.0532% (0.06 0.02 0.02) = 0.000% HN ILE 24 - HA2 GLY 98 22.08 +/- 0.56 0.000% * 0.0118% (0.01 0.02 0.02) = 0.000% HN LYS+ 20 - HA2 GLY 98 21.15 +/- 0.61 0.001% * 0.0076% (0.01 0.02 0.02) = 0.000% HN VAL 7 - HA2 GLY 98 21.96 +/- 0.30 0.000% * 0.0092% (0.01 0.02 0.02) = 0.000% HN GLY 5 - HA2 GLY 98 26.76 +/- 1.16 0.000% * 0.0163% (0.02 0.02 0.02) = 0.000% HN ALA 2 - HA2 GLY 98 32.92 +/- 1.86 0.000% * 0.0069% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1507 (8.21, 3.92, 45.50 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 2.31, residual support = 9.67: O HN GLU- 6 - HA2 GLY 5 2.72 +/- 0.42 99.998% * 98.1166% (0.99 2.31 9.67) = 100.000% kept HN ILE 38 - HA2 GLY 5 18.55 +/- 1.46 0.001% * 0.3495% (0.41 0.02 0.02) = 0.000% HN ILE 96 - HA2 GLY 5 21.94 +/- 0.91 0.001% * 0.4813% (0.56 0.02 0.02) = 0.000% HN SER 19 - HA2 GLY 5 29.95 +/- 0.96 0.000% * 0.7625% (0.89 0.02 0.02) = 0.000% HN SER 21 - HA2 GLY 5 27.43 +/- 1.01 0.000% * 0.2900% (0.34 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1508 (8.32, 3.92, 45.50 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 3.0, residual support = 6.0: O HN GLY 5 - HA2 GLY 5 2.70 +/- 0.22 99.305% * 98.5661% (0.72 3.00 6.00) = 99.997% kept HN VAL 7 - HA2 GLY 5 6.42 +/- 0.24 0.634% * 0.3715% (0.41 0.02 0.02) = 0.002% HN ALA 2 - HA2 GLY 5 9.94 +/- 1.20 0.060% * 0.2789% (0.31 0.02 0.02) = 0.000% HN ILE 24 - HA2 GLY 5 20.50 +/- 1.07 0.001% * 0.4754% (0.52 0.02 0.02) = 0.000% HN LYS+ 20 - HA2 GLY 5 29.13 +/- 1.00 0.000% * 0.3082% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1509 (8.30, 4.44, 57.17 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 4.38, residual support = 38.2: O HN VAL 7 - HA GLU- 6 2.75 +/- 0.30 99.960% * 99.5484% (0.98 4.38 38.22) = 100.000% kept HN ALA 2 - HA GLU- 6 11.47 +/- 1.44 0.040% * 0.4516% (0.97 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.13, 3.92, 45.50 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 0.0192, residual support = 0.0192: QG GLN 8 - HA2 GLY 5 7.15 +/- 0.83 95.417% * 18.4380% (0.91 0.02 0.02) = 96.032% kept HB ILE 85 - HA2 GLY 5 13.06 +/- 0.82 3.030% * 17.9129% (0.89 0.02 0.02) = 2.962% QB MET 10 - HA2 GLY 5 14.96 +/- 1.17 1.172% * 12.9210% (0.64 0.02 0.02) = 0.827% HB2 LEU 82 - HA2 GLY 5 19.94 +/- 0.76 0.224% * 5.5534% (0.28 0.02 0.02) = 0.068% HB2 ASN 74 - HA2 GLY 5 25.76 +/- 0.79 0.052% * 18.8942% (0.94 0.02 0.02) = 0.054% HB2 GLU- 59 - HA2 GLY 5 23.79 +/- 1.49 0.091% * 8.9548% (0.44 0.02 0.02) = 0.044% HB3 MET 101 - HA2 GLY 5 32.27 +/- 2.27 0.014% * 17.3257% (0.86 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 19 structures by 1.68 A, eliminated. Peak unassigned. Peak 1511 (0.95, 4.00, 45.50 ppm): 21 chemical-shift based assignments, quality = 0.152, support = 2.4, residual support = 4.79: QG2 VAL 52 - HA2 GLY 66 3.92 +/- 1.07 94.053% * 74.8305% (0.15 2.40 4.80) = 99.952% kept QG2 ILE 85 - HA1 GLY 5 9.30 +/- 0.53 1.038% * 1.9747% (0.48 0.02 0.02) = 0.029% QG2 THR 64 - HA2 GLY 66 7.39 +/- 0.57 2.976% * 0.1939% (0.05 0.02 0.02) = 0.008% QD2 LEU 82 - HA2 GLY 66 10.69 +/- 0.30 0.415% * 0.7506% (0.18 0.02 0.02) = 0.004% T HB3 ARG+ 48 - HA2 GLY 66 12.20 +/- 0.46 0.196% * 0.5647% (0.14 0.02 0.02) = 0.002% QD2 LEU 82 - HA2 GLY 98 9.51 +/- 0.40 0.946% * 0.0974% (0.02 0.02 0.02) = 0.001% QG2 ILE 14 - HA2 GLY 66 13.98 +/- 0.27 0.091% * 0.7777% (0.19 0.02 0.02) = 0.001% T QG2 VAL 52 - HA1 GLY 5 18.53 +/- 1.17 0.017% * 3.2485% (0.79 0.02 0.02) = 0.001% QD2 LEU 82 - HA1 GLY 5 19.10 +/- 0.61 0.013% * 3.9151% (0.96 0.02 0.02) = 0.001% HG3 LYS+ 56 - HA2 GLY 66 15.68 +/- 1.43 0.036% * 0.7760% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 56 - HA1 GLY 5 22.48 +/- 1.57 0.005% * 4.0478% (0.99 0.02 0.02) = 0.000% QG2 ILE 14 - HA1 GLY 5 24.91 +/- 1.18 0.003% * 4.0568% (0.99 0.02 0.02) = 0.000% QG2 ILE 85 - HA2 GLY 66 16.74 +/- 0.79 0.026% * 0.3786% (0.09 0.02 0.02) = 0.000% QG2 THR 64 - HA1 GLY 5 21.60 +/- 1.15 0.007% * 1.0116% (0.25 0.02 0.02) = 0.000% QG2 ILE 14 - HA2 GLY 98 14.97 +/- 0.57 0.064% * 0.1010% (0.02 0.02 0.02) = 0.000% HB3 ARG+ 48 - HA1 GLY 5 27.02 +/- 1.45 0.002% * 2.9459% (0.72 0.02 0.02) = 0.000% QG2 ILE 85 - HA2 GLY 98 14.11 +/- 0.36 0.082% * 0.0491% (0.01 0.02 0.02) = 0.000% QG2 VAL 52 - HA2 GLY 98 17.91 +/- 0.27 0.021% * 0.0808% (0.02 0.02 0.02) = 0.000% T HB3 ARG+ 48 - HA2 GLY 98 22.08 +/- 0.82 0.006% * 0.0733% (0.02 0.02 0.02) = 0.000% QG2 THR 64 - HA2 GLY 98 22.99 +/- 0.30 0.005% * 0.0252% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 56 - HA2 GLY 98 29.60 +/- 1.40 0.001% * 0.1007% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1512 (0.47, 4.44, 57.17 ppm): 1 chemical-shift based assignment, quality = 0.133, support = 4.23, residual support = 38.2: QG2 VAL 7 - HA GLU- 6 3.24 +/- 0.28 100.000% *100.0000% (0.13 4.23 38.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (3.19, 4.44, 57.17 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 0.0197, residual support = 0.0197: HD3 ARG+ 90 - HA GLU- 6 10.32 +/- 0.71 98.954% * 25.9048% (0.59 0.02 0.02) = 98.511% kept HB3 SER 18 - HA GLU- 6 24.83 +/- 0.60 0.541% * 37.0476% (0.85 0.02 0.02) = 0.770% HB2 ASN 69 - HA GLU- 6 25.18 +/- 1.19 0.505% * 37.0476% (0.85 0.02 0.02) = 0.719% Distance limit 5.50 A violated in 20 structures by 4.82 A, eliminated. Peak unassigned. Peak 1514 (1.36, 0.50, 60.97 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 3.24, residual support = 36.3: T HG2 ARG+ 88 - QG2 VAL 7 4.27 +/- 0.65 90.989% * 98.1979% (0.91 3.24 36.27) = 99.986% kept QB ALA 2 - QG2 VAL 7 7.30 +/- 1.29 8.194% * 0.1301% (0.20 0.02 0.02) = 0.012% QB ALA 34 - QG2 VAL 7 11.22 +/- 0.23 0.366% * 0.2029% (0.31 0.02 0.02) = 0.001% QG LYS+ 55 - QG2 VAL 7 14.55 +/- 0.47 0.077% * 0.5701% (0.86 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 7 11.88 +/- 1.01 0.284% * 0.1014% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 17 - QG2 VAL 7 17.23 +/- 0.91 0.027% * 0.6514% (0.98 0.02 0.02) = 0.000% QG LYS+ 60 - QG2 VAL 7 15.21 +/- 0.70 0.063% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1515 (1.12, 0.50, 60.97 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 5.03, residual support = 36.3: T HG3 ARG+ 88 - QG2 VAL 7 3.56 +/- 0.70 98.019% * 98.7643% (0.98 5.03 36.27) = 99.995% kept QG2 ILE 38 - QG2 VAL 7 8.04 +/- 0.62 1.186% * 0.3312% (0.83 0.02 0.02) = 0.004% T HG13 ILE 95 - QG2 VAL 7 11.50 +/- 0.76 0.155% * 0.2086% (0.52 0.02 0.02) = 0.000% HG12 ILE 24 - QG2 VAL 7 9.77 +/- 0.94 0.416% * 0.0612% (0.15 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 7 11.14 +/- 0.84 0.184% * 0.0694% (0.17 0.02 0.02) = 0.000% QG2 VAL 65 - QG2 VAL 7 15.76 +/- 0.66 0.021% * 0.3440% (0.86 0.02 0.02) = 0.000% HG3 ARG+ 48 - QG2 VAL 7 18.29 +/- 1.08 0.009% * 0.1224% (0.31 0.02 0.02) = 0.000% HG13 ILE 14 - QG2 VAL 7 18.38 +/- 0.89 0.010% * 0.0989% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (0.96, 6.22, 54.04 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 4.7, residual support = 43.7: QG2 ILE 85 - HA GLN 8 4.69 +/- 0.34 96.634% * 98.0963% (0.93 4.71 43.71) = 99.993% kept QD2 LEU 82 - HA GLN 8 10.38 +/- 0.36 0.925% * 0.2319% (0.52 0.02 0.02) = 0.002% QG1 VAL 40 - HA GLN 8 10.36 +/- 0.46 0.909% * 0.1976% (0.44 0.02 0.02) = 0.002% QG2 VAL 52 - HA GLN 8 11.16 +/- 0.42 0.601% * 0.1361% (0.30 0.02 0.02) = 0.001% QD1 ILE 38 - HA GLN 8 11.10 +/- 0.53 0.619% * 0.1226% (0.27 0.02 0.02) = 0.001% QG2 THR 64 - HA GLN 8 15.08 +/- 0.31 0.094% * 0.3201% (0.71 0.02 0.02) = 0.000% HG LEU 76 - HA GLN 8 15.36 +/- 0.96 0.091% * 0.1976% (0.44 0.02 0.02) = 0.000% QG2 ILE 14 - HA GLN 8 16.65 +/- 0.76 0.053% * 0.3028% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 56 - HA GLN 8 16.82 +/- 1.31 0.052% * 0.2852% (0.63 0.02 0.02) = 0.000% HB3 ARG+ 48 - HA GLN 8 19.52 +/- 0.70 0.021% * 0.1099% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.39, 32.92 ppm): 9 chemical-shift based assignments, quality = 0.712, support = 5.89, residual support = 43.7: QG2 ILE 85 - HB2 GLN 8 4.40 +/- 0.27 99.098% * 97.9090% (0.71 5.89 43.71) = 99.997% kept QD2 LEU 82 - HB2 GLN 8 11.02 +/- 0.78 0.438% * 0.3666% (0.78 0.02 0.02) = 0.002% QG2 VAL 52 - HB2 GLN 8 13.12 +/- 0.63 0.151% * 0.2592% (0.55 0.02 0.02) = 0.000% QG1 VAL 40 - HB2 GLN 8 12.65 +/- 0.45 0.184% * 0.1019% (0.22 0.02 0.02) = 0.000% QG2 ILE 14 - HB2 GLN 8 17.32 +/- 0.93 0.029% * 0.4226% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB2 GLN 8 19.07 +/- 1.28 0.017% * 0.4106% (0.88 0.02 0.02) = 0.000% QG2 THR 64 - HB2 GLN 8 17.13 +/- 0.41 0.030% * 0.2053% (0.44 0.02 0.02) = 0.000% HG LEU 76 - HB2 GLN 8 16.29 +/- 1.04 0.044% * 0.1019% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB2 GLN 8 21.06 +/- 1.10 0.009% * 0.2229% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1518 (2.13, 0.30, 63.55 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 4.12, residual support = 68.5: QG GLN 8 - QG1 VAL 7 4.66 +/- 0.29 96.235% * 97.8995% (0.91 4.12 68.49) = 99.984% kept HB ILE 85 - QG1 VAL 7 8.84 +/- 0.76 2.318% * 0.4613% (0.89 0.02 3.32) = 0.011% QB MET 10 - QG1 VAL 7 9.96 +/- 0.41 1.039% * 0.3328% (0.64 0.02 0.02) = 0.004% HB2 LEU 82 - QG1 VAL 7 12.42 +/- 0.72 0.279% * 0.1430% (0.28 0.02 0.02) = 0.000% HB2 GLU- 59 - QG1 VAL 7 15.30 +/- 0.82 0.087% * 0.2306% (0.44 0.02 0.02) = 0.000% HB2 ASN 74 - QG1 VAL 7 17.55 +/- 0.96 0.036% * 0.4866% (0.94 0.02 0.02) = 0.000% HB3 MET 101 - QG1 VAL 7 24.01 +/- 1.61 0.006% * 0.4462% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1519 (2.13, 0.50, 60.97 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 4.12, residual support = 68.5: QG GLN 8 - QG2 VAL 7 4.35 +/- 0.39 93.261% * 97.8994% (0.91 4.12 68.49) = 99.968% kept HB ILE 85 - QG2 VAL 7 7.29 +/- 0.72 5.879% * 0.4613% (0.89 0.02 3.32) = 0.030% QB MET 10 - QG2 VAL 7 10.34 +/- 0.34 0.568% * 0.3328% (0.64 0.02 0.02) = 0.002% HB2 LEU 82 - QG2 VAL 7 12.22 +/- 0.62 0.225% * 0.1430% (0.28 0.02 0.02) = 0.000% HB2 ASN 74 - QG2 VAL 7 16.68 +/- 0.93 0.035% * 0.4866% (0.94 0.02 0.02) = 0.000% HB2 GLU- 59 - QG2 VAL 7 17.18 +/- 0.50 0.027% * 0.2306% (0.44 0.02 0.02) = 0.000% HB3 MET 101 - QG2 VAL 7 23.32 +/- 1.67 0.005% * 0.4462% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1520 (2.78, 0.50, 60.97 ppm): 5 chemical-shift based assignments, quality = 0.169, support = 0.0123, residual support = 0.0123: HB3 PHE 28 - QG2 VAL 7 6.16 +/- 0.37 66.397% * 9.7114% (0.28 0.02 0.02) = 61.473% kept HB3 TYR 93 - QG2 VAL 7 7.80 +/- 1.23 21.785% * 9.7114% (0.28 0.02 0.02) = 20.169% HB3 PHE 92 - QG2 VAL 7 8.32 +/- 0.83 11.339% * 15.6596% (0.44 0.02 0.02) = 16.929% HB2 TYR 81 - QG2 VAL 7 14.59 +/- 0.45 0.372% * 30.2980% (0.86 0.02 0.02) = 1.075% HB2 ASP- 73 - QG2 VAL 7 17.94 +/- 0.78 0.107% * 34.6195% (0.98 0.02 0.02) = 0.354% Distance limit 5.50 A violated in 19 structures by 0.66 A, eliminated. Peak unassigned. Peak 1521 (2.99, 0.50, 60.97 ppm): 6 chemical-shift based assignments, quality = 0.221, support = 2.72, residual support = 36.3: HA ARG+ 88 - QG2 VAL 7 2.35 +/- 0.92 99.448% * 88.5629% (0.22 2.72 36.27) = 99.985% kept QE LYS+ 11 - QG2 VAL 7 9.34 +/- 0.51 0.510% * 2.4392% (0.83 0.02 0.02) = 0.014% HB2 TYR 97 - QG2 VAL 7 15.49 +/- 0.53 0.017% * 2.3384% (0.79 0.02 0.02) = 0.000% QE LYS+ 20 - QG2 VAL 7 17.06 +/- 0.78 0.009% * 2.6190% (0.89 0.02 0.02) = 0.000% QE LYS+ 72 - QG2 VAL 7 18.29 +/- 0.70 0.007% * 2.6190% (0.89 0.02 0.02) = 0.000% HB3 ASN 69 - QG2 VAL 7 18.51 +/- 1.07 0.010% * 1.4215% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1522 (3.15, 0.50, 60.97 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 3.74, residual support = 22.7: HB3 TYR 86 - QG2 VAL 7 2.64 +/- 0.74 96.764% * 98.0218% (0.68 3.74 22.69) = 99.988% kept HD3 ARG+ 90 - QG2 VAL 7 5.41 +/- 0.48 3.227% * 0.3423% (0.44 0.02 4.44) = 0.012% HB2 PHE 13 - QG2 VAL 7 17.72 +/- 1.28 0.003% * 0.3716% (0.48 0.02 0.02) = 0.000% HD2 ARG+ 48 - QG2 VAL 7 18.01 +/- 0.94 0.003% * 0.4322% (0.56 0.02 0.02) = 0.000% QB HIS 99 - QG2 VAL 7 19.28 +/- 0.66 0.002% * 0.6622% (0.86 0.02 0.02) = 0.000% HB3 SER 18 - QG2 VAL 7 18.08 +/- 0.81 0.002% * 0.1700% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1523 (3.15, 0.30, 63.55 ppm): 6 chemical-shift based assignments, quality = 0.679, support = 1.5, residual support = 22.6: HB3 TYR 86 - QG1 VAL 7 4.43 +/- 0.83 74.176% * 95.2110% (0.68 1.50 22.69) = 99.698% kept HD3 ARG+ 90 - QG1 VAL 7 5.60 +/- 0.54 25.760% * 0.8286% (0.44 0.02 4.44) = 0.301% HB2 PHE 13 - QG1 VAL 7 17.64 +/- 1.23 0.023% * 0.8996% (0.48 0.02 0.02) = 0.000% QB HIS 99 - QG1 VAL 7 19.84 +/- 0.62 0.011% * 1.6031% (0.86 0.02 0.02) = 0.000% HD2 ARG+ 48 - QG1 VAL 7 19.51 +/- 1.02 0.012% * 1.0463% (0.56 0.02 0.02) = 0.000% HB3 SER 18 - QG1 VAL 7 18.01 +/- 0.67 0.019% * 0.4115% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1524 (0.93, 2.20, 36.69 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 52 - QG GLU- 6 13.86 +/- 0.67 26.586% * 22.7423% (0.75 0.02 0.02) = 36.256% QD2 LEU 82 - QG GLU- 6 13.53 +/- 0.65 30.830% * 15.6566% (0.52 0.02 0.02) = 28.944% QD1 LEU 26 - QG GLU- 6 13.53 +/- 0.65 31.273% * 13.3417% (0.44 0.02 0.02) = 25.019% HG3 LYS+ 56 - QG GLU- 6 18.40 +/- 1.40 5.110% * 12.2341% (0.40 0.02 0.02) = 3.749% HB3 ARG+ 48 - QG GLU- 6 20.89 +/- 0.97 2.288% * 24.8565% (0.82 0.02 0.02) = 3.411% T QG2 ILE 14 - QG GLU- 6 19.11 +/- 0.79 3.914% * 11.1687% (0.37 0.02 0.02) = 2.621% Peak unassigned. Peak 1525 (0.93, 1.92, 30.93 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 52 - QB GLU- 6 13.65 +/- 0.53 34.373% * 22.7423% (0.75 0.02 0.02) = 44.663% QD2 LEU 82 - QB GLU- 6 14.02 +/- 0.44 29.246% * 15.6566% (0.52 0.02 0.02) = 26.162% QD1 LEU 26 - QB GLU- 6 14.52 +/- 0.54 24.057% * 13.3417% (0.44 0.02 0.02) = 18.338% HB3 ARG+ 48 - QB GLU- 6 20.13 +/- 0.82 3.380% * 24.8565% (0.82 0.02 0.02) = 4.801% HG3 LYS+ 56 - QB GLU- 6 18.78 +/- 1.30 5.395% * 12.2341% (0.40 0.02 0.02) = 3.771% QG2 ILE 14 - QB GLU- 6 19.98 +/- 0.68 3.548% * 11.1687% (0.37 0.02 0.02) = 2.264% Peak unassigned. Peak 1526 (8.20, 1.92, 30.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 4.01, residual support = 42.9: O HN GLU- 6 - QB GLU- 6 2.99 +/- 0.37 99.986% * 98.7993% (0.90 4.01 42.93) = 100.000% kept HN ILE 38 - QB GLU- 6 15.32 +/- 0.72 0.007% * 0.3667% (0.67 0.02 0.02) = 0.000% HN ILE 96 - QB GLU- 6 15.87 +/- 0.27 0.006% * 0.1648% (0.30 0.02 0.02) = 0.000% HN SER 21 - QB GLU- 6 21.82 +/- 0.44 0.001% * 0.3238% (0.59 0.02 0.02) = 0.000% HN SER 19 - QB GLU- 6 24.03 +/- 0.48 0.000% * 0.3454% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1527 (8.28, 1.92, 30.93 ppm): 3 chemical-shift based assignments, quality = 0.172, support = 3.94, residual support = 38.2: HN VAL 7 - QB GLU- 6 2.23 +/- 0.49 99.959% * 97.1437% (0.17 3.94 38.22) = 99.999% kept HN ASP- 3 - QB GLU- 6 9.44 +/- 0.80 0.033% * 2.1536% (0.75 0.02 0.02) = 0.001% HN ALA 2 - QB GLU- 6 11.81 +/- 1.07 0.008% * 0.7027% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1528 (8.21, 2.20, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 4.02, residual support = 42.9: HN GLU- 6 - QG GLU- 6 2.92 +/- 0.62 99.982% * 98.9076% (0.98 4.02 42.93) = 100.000% kept HN ILE 96 - QG GLU- 6 15.53 +/- 0.86 0.009% * 0.2792% (0.55 0.02 0.02) = 0.000% HN ILE 38 - QG GLU- 6 15.96 +/- 0.64 0.007% * 0.2027% (0.40 0.02 0.02) = 0.000% HN SER 19 - QG GLU- 6 23.39 +/- 0.82 0.001% * 0.4423% (0.88 0.02 0.02) = 0.000% HN SER 21 - QG GLU- 6 21.33 +/- 0.76 0.001% * 0.1682% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1529 (8.29, 2.20, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 4.97, residual support = 38.2: HN VAL 7 - QG GLU- 6 2.92 +/- 0.66 99.712% * 99.3387% (0.59 4.97 38.22) = 99.999% kept HN ASP- 3 - QG GLU- 6 9.25 +/- 0.95 0.239% * 0.1831% (0.27 0.02 0.02) = 0.000% HN ALA 2 - QG GLU- 6 11.70 +/- 0.99 0.049% * 0.4782% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1530 (8.29, 4.49, 60.59 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 5.29, residual support = 94.3: O HN VAL 7 - HA VAL 7 2.92 +/- 0.01 99.970% * 99.5893% (0.84 5.29 94.29) = 100.000% kept HN ALA 2 - HA VAL 7 12.06 +/- 1.63 0.030% * 0.4107% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1531 (8.65, 4.49, 60.59 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 5.77, residual support = 68.5: O HN GLN 8 - HA VAL 7 2.19 +/- 0.00 100.000% *100.0000% (0.89 5.77 68.49) = 100.000% kept Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1532 (6.98, 1.88, 34.23 ppm): 10 chemical-shift based assignments, quality = 0.912, support = 1.5, residual support = 4.44: HE ARG+ 90 - HB VAL 7 4.70 +/- 0.23 80.730% * 94.6029% (0.91 1.50 4.44) = 99.888% kept QD TYR 97 - QB LYS+ 80 6.06 +/- 0.25 18.164% * 0.4436% (0.32 0.02 0.02) = 0.105% HE3 TRP 67 - QB LYS+ 80 10.99 +/- 0.31 0.522% * 0.3164% (0.23 0.02 0.02) = 0.002% HN PHE 70 - QB LYS+ 80 13.13 +/- 0.49 0.184% * 0.6751% (0.49 0.02 0.02) = 0.002% QD TYR 97 - HB VAL 7 14.37 +/- 0.31 0.103% * 0.7015% (0.51 0.02 0.02) = 0.001% HE3 TRP 67 - HB VAL 7 14.13 +/- 0.78 0.121% * 0.5005% (0.36 0.02 0.02) = 0.001% HH2 TRP 50 - QB LYS+ 80 13.99 +/- 0.61 0.128% * 0.3466% (0.25 0.02 0.02) = 0.001% HN PHE 70 - HB VAL 7 19.03 +/- 0.67 0.020% * 1.0677% (0.77 0.02 0.02) = 0.000% HE ARG+ 90 - QB LYS+ 80 20.13 +/- 0.53 0.014% * 0.7975% (0.58 0.02 0.02) = 0.000% HH2 TRP 50 - HB VAL 7 19.77 +/- 0.63 0.015% * 0.5482% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1533 (8.29, 1.88, 34.23 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 5.29, residual support = 94.3: O HN VAL 7 - HB VAL 7 3.65 +/- 0.15 99.694% * 98.7546% (0.59 5.29 94.29) = 99.999% kept HN ALA 2 - HB VAL 7 12.75 +/- 1.83 0.092% * 0.4471% (0.70 0.02 0.02) = 0.000% HN ASP- 3 - HB VAL 7 11.14 +/- 1.60 0.206% * 0.1712% (0.27 0.02 0.02) = 0.000% HN VAL 7 - QB LYS+ 80 18.75 +/- 0.26 0.006% * 0.2361% (0.37 0.02 0.02) = 0.000% HN ALA 2 - QB LYS+ 80 28.31 +/- 1.76 0.001% * 0.2827% (0.44 0.02 0.02) = 0.000% HN ASP- 3 - QB LYS+ 80 26.73 +/- 1.63 0.001% * 0.1082% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1534 (8.65, 1.88, 34.23 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 5.77, residual support = 68.5: HN GLN 8 - HB VAL 7 3.59 +/- 0.08 99.990% * 99.7812% (0.89 5.77 68.49) = 100.000% kept HN GLN 8 - QB LYS+ 80 16.70 +/- 0.27 0.010% * 0.2188% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1535 (4.78, 0.30, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.512, support = 0.0119, residual support = 0.0119: HA THR 64 - QG1 VAL 7 16.32 +/- 0.59 43.233% * 65.9260% (0.86 0.02 0.02) = 59.572% kept HA TYR 81 - QG1 VAL 7 15.59 +/- 0.63 56.767% * 34.0740% (0.44 0.02 0.02) = 40.428% Distance limit 5.50 A violated in 20 structures by 10.82 A, eliminated. Peak unassigned. Peak 1536 (4.79, 0.50, 60.97 ppm): 3 chemical-shift based assignments, quality = 0.48, support = 0.0102, residual support = 0.0102: HA TYR 81 - QG2 VAL 7 15.69 +/- 0.51 31.374% * 54.5096% (0.94 0.02 0.02) = 51.190% kept HA TRP 50 - QG2 VAL 7 14.76 +/- 0.83 45.608% * 25.8345% (0.44 0.02 0.02) = 35.268% HA THR 64 - QG2 VAL 7 16.53 +/- 0.62 23.018% * 19.6559% (0.34 0.02 0.02) = 13.542% Distance limit 5.50 A violated in 20 structures by 10.19 A, eliminated. Peak unassigned. Peak 1537 (6.37, 0.50, 60.97 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 2.96, residual support = 23.0: T QD TYR 31 - QG2 VAL 7 3.27 +/- 0.53 99.988% * 99.2465% (0.64 2.96 22.99) = 100.000% kept HD1 TRP 67 - QG2 VAL 7 15.77 +/- 0.72 0.012% * 0.7535% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1538 (6.71, 0.50, 60.97 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 2.31, residual support = 23.0: QE TYR 31 - QG2 VAL 7 3.71 +/- 0.87 99.769% * 98.7088% (0.89 2.31 22.99) = 100.000% kept QE TYR 97 - QG2 VAL 7 11.40 +/- 0.41 0.213% * 0.1470% (0.15 0.02 0.02) = 0.000% HN ASN 74 - QG2 VAL 7 17.84 +/- 0.85 0.015% * 0.2649% (0.28 0.02 0.02) = 0.000% HD22 ASN 75 - QG2 VAL 7 22.83 +/- 0.97 0.003% * 0.8794% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1539 (6.99, 0.50, 60.97 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 1.5, residual support = 4.44: HE ARG+ 90 - QG2 VAL 7 3.56 +/- 0.35 99.865% * 97.6571% (0.86 1.50 4.44) = 99.999% kept HE3 TRP 67 - QG2 VAL 7 12.73 +/- 0.87 0.062% * 1.3021% (0.86 0.02 0.02) = 0.001% QD TYR 97 - QG2 VAL 7 12.83 +/- 0.45 0.053% * 0.2032% (0.13 0.02 0.02) = 0.000% HN PHE 70 - QG2 VAL 7 16.50 +/- 0.84 0.012% * 0.4633% (0.31 0.02 0.02) = 0.000% HZ2 TRP 50 - QG2 VAL 7 17.67 +/- 0.86 0.008% * 0.3743% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1540 (7.20, 0.50, 60.97 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: QD TYR 45 - QG2 VAL 7 12.20 +/- 0.70 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.70 A, eliminated. Peak unassigned. Peak 1541 (8.30, 0.50, 60.97 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 6.51, residual support = 94.3: HN VAL 7 - QG2 VAL 7 2.09 +/- 0.20 99.975% * 99.6959% (0.99 6.51 94.29) = 100.000% kept HN ALA 2 - QG2 VAL 7 10.16 +/- 1.62 0.025% * 0.3041% (0.98 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1542 (8.65, 0.50, 60.97 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 6.11, residual support = 68.5: HN GLN 8 - QG2 VAL 7 4.37 +/- 0.10 100.000% *100.0000% (0.91 6.11 68.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1543 (6.37, 0.30, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 2.96, residual support = 23.0: QD TYR 31 - QG1 VAL 7 2.41 +/- 0.38 99.997% * 99.2465% (0.64 2.96 22.99) = 100.000% kept T HD1 TRP 67 - QG1 VAL 7 15.80 +/- 0.68 0.003% * 0.7535% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1544 (6.71, 0.30, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 2.31, residual support = 23.0: QE TYR 31 - QG1 VAL 7 2.88 +/- 0.51 99.928% * 98.7088% (0.89 2.31 22.99) = 100.000% kept QE TYR 97 - QG1 VAL 7 11.86 +/- 0.55 0.067% * 0.1470% (0.15 0.02 0.02) = 0.000% HN ASN 74 - QG1 VAL 7 18.72 +/- 0.90 0.004% * 0.2649% (0.28 0.02 0.02) = 0.000% HD22 ASN 75 - QG1 VAL 7 23.48 +/- 1.01 0.001% * 0.8794% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1545 (6.99, 0.30, 63.55 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 1.5, residual support = 4.44: HE ARG+ 90 - QG1 VAL 7 3.92 +/- 0.40 99.827% * 97.6571% (0.86 1.50 4.44) = 99.999% kept HE3 TRP 67 - QG1 VAL 7 13.21 +/- 0.76 0.076% * 1.3021% (0.86 0.02 0.02) = 0.001% QD TYR 97 - QG1 VAL 7 13.22 +/- 0.55 0.075% * 0.2032% (0.13 0.02 0.02) = 0.000% HN PHE 70 - QG1 VAL 7 17.26 +/- 0.86 0.015% * 0.4633% (0.31 0.02 0.02) = 0.000% HZ2 TRP 50 - QG1 VAL 7 19.05 +/- 1.01 0.008% * 0.3743% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1546 (7.19, 0.30, 63.55 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 0.02, residual support = 0.02: QD TYR 45 - QG1 VAL 7 13.56 +/- 0.92 100.000% *100.0000% (0.83 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.06 A, eliminated. Peak unassigned. Peak 1547 (8.30, 0.30, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 5.95, residual support = 94.3: HN VAL 7 - QG1 VAL 7 3.43 +/- 0.29 99.334% * 99.6674% (0.99 5.95 94.29) = 99.998% kept HN ALA 2 - QG1 VAL 7 9.09 +/- 1.38 0.666% * 0.3326% (0.98 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.65, 0.30, 63.55 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 6.11, residual support = 68.5: HN GLN 8 - QG1 VAL 7 3.60 +/- 0.26 100.000% *100.0000% (0.91 6.11 68.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1549 (8.64, 6.22, 54.04 ppm): 1 chemical-shift based assignment, quality = 0.978, support = 5.38, residual support = 124.6: O HN GLN 8 - HA GLN 8 2.85 +/- 0.01 100.000% *100.0000% (0.98 5.38 124.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.65, 2.39, 32.92 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 5.95, residual support = 124.6: O HN GLN 8 - HB2 GLN 8 3.48 +/- 0.38 100.000% *100.0000% (0.90 5.95 124.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1551 (7.46, 2.39, 32.92 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 4.39, residual support = 124.6: HE21 GLN 8 - HB2 GLN 8 2.75 +/- 0.51 99.946% * 98.2324% (0.93 4.39 124.60) = 100.000% kept HN GLU- 30 - HB2 GLN 8 12.48 +/- 0.63 0.017% * 0.4693% (0.97 0.02 0.02) = 0.000% HN TYR 31 - HB2 GLN 8 11.46 +/- 0.52 0.029% * 0.2305% (0.48 0.02 0.02) = 0.000% HN LEU 76 - HB2 GLN 8 18.47 +/- 0.79 0.002% * 0.3955% (0.82 0.02 0.02) = 0.000% HN VAL 71 - HB2 GLN 8 18.57 +/- 0.93 0.002% * 0.3063% (0.63 0.02 0.02) = 0.000% HN THR 39 - HB2 GLN 8 16.62 +/- 0.41 0.003% * 0.1316% (0.27 0.02 0.02) = 0.000% HD21 ASN 75 - HB2 GLN 8 22.56 +/- 1.36 0.001% * 0.1615% (0.33 0.02 0.02) = 0.000% HN LYS+ 60 - HB2 GLN 8 20.89 +/- 0.52 0.001% * 0.0731% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1552 (4.73, 2.39, 32.92 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 1.27, residual support = 43.7: HA ILE 85 - HB2 GLN 8 3.84 +/- 0.59 99.958% * 93.2871% (0.75 1.27 43.71) = 99.999% kept HA ARG+ 53 - HB2 GLN 8 17.37 +/- 0.51 0.015% * 1.4710% (0.75 0.02 0.02) = 0.000% HA LYS+ 55 - HB2 GLN 8 19.78 +/- 0.35 0.007% * 1.3222% (0.67 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLN 8 21.15 +/- 0.29 0.005% * 1.7263% (0.88 0.02 0.02) = 0.000% HA HIS 99 - HB2 GLN 8 18.36 +/- 0.92 0.010% * 0.7224% (0.37 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 GLN 8 21.15 +/- 1.01 0.004% * 1.4710% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1553 (4.71, 6.22, 54.04 ppm): 5 chemical-shift based assignments, quality = 0.462, support = 0.0113, residual support = 0.0113: HA ARG+ 53 - HA GLN 8 14.71 +/- 0.43 43.737% * 23.8001% (0.82 0.02 0.02) = 56.470% kept HA HIS 99 - HA GLN 8 19.01 +/- 0.65 9.664% * 28.4306% (0.98 0.02 0.02) = 14.904% HA LYS+ 20 - HA GLN 8 19.31 +/- 0.69 8.731% * 23.8001% (0.82 0.02 0.02) = 11.273% HA ALA 34 - HA GLN 8 18.77 +/- 0.29 10.107% * 19.5727% (0.67 0.02 0.02) = 10.731% HA PRO 37 - HA GLN 8 15.87 +/- 0.37 27.761% * 4.3965% (0.15 0.02 0.02) = 6.621% Distance limit 5.50 A violated in 20 structures by 9.21 A, eliminated. Peak unassigned. Peak 1554 (8.55, 6.22, 54.04 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 3.2, residual support = 14.9: O HN PHE 9 - HA GLN 8 2.39 +/- 0.06 99.979% * 99.0390% (0.88 3.20 14.91) = 100.000% kept HN VAL 94 - HA GLN 8 9.85 +/- 0.34 0.021% * 0.2840% (0.40 0.02 0.02) = 0.000% HN ASP- 73 - HA GLN 8 19.24 +/- 0.29 0.000% * 0.6771% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1555 (7.46, 2.25, 32.92 ppm): 14 chemical-shift based assignments, quality = 0.978, support = 4.68, residual support = 124.6: HE21 GLN 8 - HB3 GLN 8 2.10 +/- 0.28 99.529% * 98.3772% (0.98 4.68 124.60) = 100.000% kept HE21 GLN 8 - HG2 GLN 83 6.03 +/- 1.22 0.457% * 0.0411% (0.10 0.02 0.02) = 0.000% HN GLU- 30 - HB3 GLN 8 12.84 +/- 0.46 0.003% * 0.4068% (0.95 0.02 0.02) = 0.000% HN TYR 31 - HB3 GLN 8 11.55 +/- 0.44 0.005% * 0.1172% (0.27 0.02 0.02) = 0.000% HN VAL 71 - HB3 GLN 8 17.98 +/- 0.44 0.000% * 0.3656% (0.85 0.02 0.02) = 0.000% HN LEU 76 - HB3 GLN 8 18.12 +/- 0.51 0.000% * 0.2557% (0.59 0.02 0.02) = 0.000% HN LEU 76 - HG2 GLN 83 13.26 +/- 1.07 0.002% * 0.0250% (0.06 0.02 0.02) = 0.000% HN THR 39 - HB3 GLN 8 15.92 +/- 0.57 0.001% * 0.0570% (0.13 0.02 0.02) = 0.000% HN VAL 71 - HG2 GLN 83 15.00 +/- 0.82 0.001% * 0.0357% (0.08 0.02 0.02) = 0.000% HD21 ASN 75 - HB3 GLN 8 22.18 +/- 1.16 0.000% * 0.2386% (0.55 0.02 0.02) = 0.000% HN GLU- 30 - HG2 GLN 83 17.09 +/- 0.95 0.000% * 0.0398% (0.09 0.02 0.02) = 0.000% HD21 ASN 75 - HG2 GLN 83 17.12 +/- 1.72 0.001% * 0.0233% (0.05 0.02 0.02) = 0.000% HN TYR 31 - HG2 GLN 83 16.01 +/- 1.03 0.001% * 0.0115% (0.03 0.02 0.02) = 0.000% HN THR 39 - HG2 GLN 83 19.23 +/- 1.21 0.000% * 0.0056% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1556 (8.65, 2.25, 32.92 ppm): 2 chemical-shift based assignments, quality = 0.673, support = 6.28, residual support = 124.6: O HN GLN 8 - HB3 GLN 8 3.82 +/- 0.15 99.276% * 99.9689% (0.67 6.28 124.60) = 100.000% kept HN GLN 8 - HG2 GLN 83 9.07 +/- 1.09 0.724% * 0.0311% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.56, 2.25, 32.92 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 3.79, residual support = 14.9: HN PHE 9 - HB3 GLN 8 3.29 +/- 0.43 90.850% * 98.9558% (0.96 3.79 14.91) = 99.994% kept HN PHE 9 - HG2 GLN 83 5.50 +/- 1.06 8.443% * 0.0510% (0.09 0.02 0.80) = 0.005% HN VAL 94 - HB3 GLN 8 10.24 +/- 0.29 0.130% * 0.4268% (0.78 0.02 0.02) = 0.001% HN VAL 94 - HG2 GLN 83 7.95 +/- 0.79 0.568% * 0.0417% (0.08 0.02 1.82) = 0.000% HN ASP- 73 - HB3 GLN 8 19.92 +/- 0.39 0.002% * 0.4780% (0.88 0.02 0.02) = 0.000% HN ASP- 73 - HG2 GLN 83 16.27 +/- 0.89 0.007% * 0.0467% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1558 (8.56, 2.14, 34.42 ppm): 3 chemical-shift based assignments, quality = 0.773, support = 3.11, residual support = 14.9: HN PHE 9 - QG GLN 8 4.23 +/- 0.07 99.536% * 98.7085% (0.77 3.11 14.91) = 99.996% kept HN VAL 94 - QG GLN 8 10.59 +/- 0.77 0.453% * 0.7781% (0.95 0.02 0.02) = 0.004% HN ASP- 73 - QG GLN 8 19.36 +/- 0.62 0.011% * 0.5135% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1559 (6.10, 5.02, 57.41 ppm): 2 chemical-shift based assignments, quality = 0.477, support = 3.74, residual support = 45.1: T QD PHE 9 - HA PHE 9 3.63 +/- 0.06 99.905% * 99.4252% (0.48 3.74 45.09) = 99.999% kept HZ3 TRP 67 - HA PHE 9 11.64 +/- 0.46 0.095% * 0.5748% (0.52 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1561 (8.73, 5.02, 57.41 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 5.38, residual support = 44.7: O HN MET 10 - HA PHE 9 2.32 +/- 0.04 99.940% * 98.7193% (0.96 5.38 44.69) = 100.000% kept HN LEU 82 - HA PHE 9 8.79 +/- 0.27 0.035% * 0.3358% (0.88 0.02 1.46) = 0.000% HN GLY 27 - HA PHE 9 9.73 +/- 0.46 0.020% * 0.3128% (0.82 0.02 0.02) = 0.000% HN PHE 13 - HA PHE 9 12.29 +/- 0.19 0.005% * 0.3542% (0.93 0.02 0.02) = 0.000% HN LYS+ 56 - HA PHE 9 18.39 +/- 0.35 0.000% * 0.2271% (0.59 0.02 0.02) = 0.000% HN ASP- 78 - HA PHE 9 18.60 +/- 0.27 0.000% * 0.0507% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (6.09, 3.09, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.738, support = 3.0, residual support = 45.1: O QD PHE 9 - HB2 PHE 9 2.63 +/- 0.03 99.980% * 99.3063% (0.74 3.00 45.09) = 100.000% kept HZ3 TRP 67 - HB2 PHE 9 10.96 +/- 0.56 0.020% * 0.6937% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1563 (6.10, 2.94, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.47, support = 3.0, residual support = 45.1: O T QD PHE 9 - HB3 PHE 9 2.28 +/- 0.00 99.994% * 99.2846% (0.47 3.00 45.09) = 100.000% kept HZ3 TRP 67 - HB3 PHE 9 11.56 +/- 0.54 0.006% * 0.7154% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1564 (8.73, 2.94, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 44.7: HN MET 10 - HB3 PHE 9 4.15 +/- 0.09 97.501% * 98.4584% (0.95 4.46 44.69) = 99.990% kept HN GLY 27 - HB3 PHE 9 8.08 +/- 0.39 1.879% * 0.3765% (0.81 0.02 0.02) = 0.007% HN LEU 82 - HB3 PHE 9 10.04 +/- 0.30 0.492% * 0.4043% (0.87 0.02 1.46) = 0.002% HN PHE 13 - HB3 PHE 9 13.30 +/- 0.25 0.091% * 0.4264% (0.91 0.02 0.02) = 0.000% HN LYS+ 56 - HB3 PHE 9 16.14 +/- 0.37 0.029% * 0.2734% (0.59 0.02 0.02) = 0.000% HN ASP- 78 - HB3 PHE 9 19.31 +/- 0.30 0.010% * 0.0610% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1565 (8.72, 3.09, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.773, support = 4.46, residual support = 44.7: HN MET 10 - HB2 PHE 9 2.97 +/- 0.12 99.516% * 98.0932% (0.77 4.46 44.69) = 99.998% kept HN GLY 27 - HB2 PHE 9 7.94 +/- 0.41 0.294% * 0.3112% (0.55 0.02 0.02) = 0.001% HN LEU 82 - HB2 PHE 9 8.75 +/- 0.39 0.159% * 0.5498% (0.97 0.02 1.46) = 0.001% HN PHE 13 - HB2 PHE 9 11.81 +/- 0.28 0.026% * 0.3992% (0.70 0.02 0.02) = 0.000% HN LYS+ 56 - HB2 PHE 9 16.07 +/- 0.38 0.004% * 0.4769% (0.84 0.02 0.02) = 0.000% HN ASP- 78 - HB2 PHE 9 17.88 +/- 0.38 0.002% * 0.1697% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1566 (5.08, 5.83, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.218, support = 2.31, residual support = 4.8: HA GLN 83 - HA MET 10 2.01 +/- 0.17 99.993% * 92.4040% (0.22 2.31 4.80) = 100.000% kept HA LYS+ 80 - HA MET 10 10.68 +/- 0.29 0.005% * 1.3482% (0.37 0.02 0.02) = 0.000% HA VAL 40 - HA MET 10 14.63 +/- 0.40 0.001% * 1.8900% (0.52 0.02 0.02) = 0.000% HA LYS+ 56 - HA MET 10 16.90 +/- 0.42 0.000% * 2.3239% (0.63 0.02 0.02) = 0.000% HA1 GLY 66 - HA MET 10 17.05 +/- 0.38 0.000% * 2.0338% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1567 (5.06, 2.12, 35.95 ppm): 3 chemical-shift based assignments, quality = 0.941, support = 0.0192, residual support = 0.0192: HA LYS+ 80 - QB MET 10 8.79 +/- 0.44 96.011% * 34.5735% (0.98 0.02 0.02) = 96.230% kept HA LYS+ 56 - QB MET 10 16.47 +/- 0.26 2.310% * 31.9864% (0.90 0.02 0.02) = 2.142% HA1 GLY 66 - QB MET 10 17.33 +/- 0.37 1.680% * 33.4401% (0.95 0.02 0.02) = 1.628% Distance limit 5.50 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 1568 (5.09, 2.59, 32.48 ppm): 10 chemical-shift based assignments, quality = 0.439, support = 1.5, residual support = 4.8: HA GLN 83 - HG3 MET 10 2.17 +/- 0.50 99.912% * 90.2389% (0.44 1.50 4.80) = 99.999% kept HA LYS+ 80 - HG3 MET 10 10.71 +/- 0.80 0.084% * 0.4700% (0.17 0.02 0.02) = 0.000% HA VAL 40 - HG3 MET 10 15.89 +/- 0.64 0.001% * 2.1489% (0.78 0.02 0.02) = 0.000% HA LYS+ 56 - HG3 MET 10 18.97 +/- 0.45 0.001% * 1.0072% (0.37 0.02 0.02) = 0.000% HA VAL 40 - HG2 MET 1 20.62 +/- 2.97 0.000% * 2.0156% (0.74 0.02 0.02) = 0.000% HA1 GLY 66 - HG3 MET 10 18.71 +/- 0.43 0.001% * 0.8283% (0.30 0.02 0.02) = 0.000% HA LYS+ 56 - HG2 MET 1 21.77 +/- 3.73 0.000% * 0.9447% (0.35 0.02 0.02) = 0.000% HA GLN 83 - HG2 MET 1 24.81 +/- 2.68 0.000% * 1.1285% (0.41 0.02 0.02) = 0.000% HA1 GLY 66 - HG2 MET 1 30.41 +/- 2.91 0.000% * 0.7769% (0.28 0.02 0.02) = 0.000% HA LYS+ 80 - HG2 MET 1 34.55 +/- 3.07 0.000% * 0.4408% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1569 (6.74, 2.59, 32.48 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 0.75, residual support = 5.46: QE TYR 97 - HG3 MET 10 4.23 +/- 0.24 98.316% * 91.3713% (0.98 0.75 5.46) = 99.983% kept QE TYR 31 - HG2 MET 1 10.31 +/- 2.44 1.469% * 0.8596% (0.35 0.02 0.02) = 0.014% QE TYR 31 - HG3 MET 10 12.83 +/- 1.22 0.164% * 0.9165% (0.37 0.02 0.02) = 0.002% HN ASN 74 - HG3 MET 10 15.23 +/- 0.48 0.049% * 2.3567% (0.95 0.02 0.02) = 0.001% QE TYR 97 - HG2 MET 1 25.41 +/- 2.06 0.003% * 2.2854% (0.92 0.02 0.02) = 0.000% HN ASN 74 - HG2 MET 1 35.10 +/- 2.61 0.000% * 2.2105% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1570 (8.76, 2.59, 32.48 ppm): 10 chemical-shift based assignments, quality = 0.273, support = 5.45, residual support = 87.5: HN MET 10 - HG3 MET 10 3.53 +/- 0.30 99.210% * 94.8611% (0.27 5.45 87.48) = 99.996% kept HN PHE 13 - HG3 MET 10 9.36 +/- 0.83 0.699% * 0.4271% (0.33 0.02 0.02) = 0.003% HN GLY 27 - HG2 MET 1 16.55 +/- 4.40 0.038% * 0.5717% (0.45 0.02 0.02) = 0.000% HN GLY 27 - HG3 MET 10 13.55 +/- 0.58 0.034% * 0.6095% (0.48 0.02 0.02) = 0.000% HN THR 64 - HG3 MET 10 17.43 +/- 0.35 0.008% * 1.2273% (0.96 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 MET 10 17.94 +/- 0.54 0.007% * 0.2193% (0.17 0.02 0.02) = 0.000% HN THR 64 - HG2 MET 1 26.04 +/- 3.21 0.001% * 1.1512% (0.90 0.02 0.02) = 0.000% HN MET 10 - HG2 MET 1 22.39 +/- 3.23 0.003% * 0.3265% (0.26 0.02 0.02) = 0.000% HN ARG+ 53 - HG2 MET 1 26.42 +/- 3.06 0.001% * 0.2057% (0.16 0.02 0.02) = 0.000% HN PHE 13 - HG2 MET 1 31.36 +/- 3.31 0.000% * 0.4006% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1571 (9.47, 2.59, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 5.06, residual support = 25.2: HN LYS+ 11 - HG3 MET 10 4.14 +/- 0.52 99.968% * 99.5069% (0.93 5.06 25.20) = 100.000% kept HN TRP 67 - HG3 MET 10 16.61 +/- 0.31 0.028% * 0.0641% (0.15 0.02 0.02) = 0.000% HN LYS+ 11 - HG2 MET 1 25.87 +/- 3.11 0.003% * 0.3688% (0.87 0.02 0.02) = 0.000% HN TRP 67 - HG2 MET 1 29.49 +/- 2.99 0.001% * 0.0602% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1572 (8.74, 2.12, 35.95 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 6.22, residual support = 87.5: O HN MET 10 - QB MET 10 2.38 +/- 0.16 94.637% * 98.8313% (0.78 6.22 87.48) = 99.990% kept HN LEU 82 - QB MET 10 4.06 +/- 0.40 5.221% * 0.1632% (0.40 0.02 0.02) = 0.009% HN PHE 13 - QB MET 10 7.21 +/- 0.32 0.131% * 0.3443% (0.85 0.02 0.02) = 0.000% HN GLY 27 - QB MET 10 11.27 +/- 0.58 0.009% * 0.3830% (0.95 0.02 0.02) = 0.000% HN THR 64 - QB MET 10 15.68 +/- 0.25 0.001% * 0.2088% (0.52 0.02 0.02) = 0.000% HN LYS+ 56 - QB MET 10 18.25 +/- 0.26 0.000% * 0.0695% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1573 (9.48, 2.12, 35.95 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 5.25, residual support = 25.2: HN LYS+ 11 - QB MET 10 2.96 +/- 0.23 99.994% * 99.8690% (0.97 5.25 25.20) = 100.000% kept HN TRP 67 - QB MET 10 15.21 +/- 0.25 0.006% * 0.1310% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1574 (8.75, 5.83, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.516, support = 5.3, residual support = 87.5: O HN MET 10 - HA MET 10 2.91 +/- 0.00 92.934% * 98.3294% (0.52 5.30 87.48) = 99.989% kept HN LEU 82 - HA MET 10 4.55 +/- 0.29 6.863% * 0.1395% (0.19 0.02 0.02) = 0.010% HN PHE 13 - HA MET 10 8.26 +/- 0.22 0.181% * 0.4276% (0.59 0.02 0.02) = 0.001% HN GLY 27 - HA MET 10 12.29 +/- 0.56 0.017% * 0.5388% (0.75 0.02 0.02) = 0.000% HN THR 64 - HA MET 10 15.35 +/- 0.28 0.004% * 0.5646% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1575 (9.48, 5.83, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 4.71, residual support = 25.2: O HN LYS+ 11 - HA MET 10 2.33 +/- 0.05 99.998% * 99.8540% (0.97 4.71 25.20) = 100.000% kept HN TRP 67 - HA MET 10 14.78 +/- 0.22 0.002% * 0.1460% (0.33 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1576 (2.11, 2.64, 32.48 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 5.11, residual support = 87.5: O QB MET 10 - HG2 MET 10 2.23 +/- 0.07 99.930% * 98.5259% (0.90 5.11 87.48) = 100.000% kept HB ILE 85 - HG2 MET 10 9.19 +/- 0.69 0.023% * 0.2871% (0.67 0.02 0.02) = 0.000% QG GLN 8 - HG2 MET 10 8.25 +/- 0.61 0.043% * 0.0931% (0.22 0.02 0.02) = 0.000% HB2 ASN 74 - HG2 MET 10 12.77 +/- 0.50 0.003% * 0.2535% (0.59 0.02 0.02) = 0.000% HB3 MET 101 - HG2 MET 10 17.10 +/- 1.32 0.001% * 0.3035% (0.71 0.02 0.02) = 0.000% HB2 GLU- 16 - HG2 MET 10 17.74 +/- 1.05 0.000% * 0.1042% (0.24 0.02 0.02) = 0.000% HB2 MET 1 - HG2 MET 10 24.89 +/- 2.61 0.000% * 0.3035% (0.71 0.02 0.02) = 0.000% HB3 PRO 37 - HG2 MET 10 24.07 +/- 0.46 0.000% * 0.1290% (0.30 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1577 (1.83, 2.64, 32.48 ppm): 9 chemical-shift based assignments, quality = 0.961, support = 2.9, residual support = 87.5: O T QE MET 10 - HG2 MET 10 2.48 +/- 0.48 99.357% * 96.2977% (0.96 2.90 87.48) = 99.997% kept HB3 LYS+ 11 - HG2 MET 10 7.24 +/- 0.89 0.599% * 0.3831% (0.55 0.02 25.20) = 0.002% T HD3 PRO 25 - HG2 MET 10 10.62 +/- 0.47 0.029% * 0.5418% (0.78 0.02 0.02) = 0.000% HB ILE 24 - HG2 MET 10 13.41 +/- 0.37 0.007% * 0.6632% (0.96 0.02 0.02) = 0.000% QB MET 54 - HG2 MET 10 14.55 +/- 0.40 0.004% * 0.2782% (0.40 0.02 0.02) = 0.000% HB3 ARG+ 90 - HG2 MET 10 19.06 +/- 0.56 0.001% * 0.6751% (0.98 0.02 0.02) = 0.000% HG3 PRO 33 - HG2 MET 10 19.12 +/- 0.45 0.001% * 0.5418% (0.78 0.02 0.02) = 0.000% QB LYS+ 72 - HG2 MET 10 17.43 +/- 0.43 0.001% * 0.2088% (0.30 0.02 0.02) = 0.000% HB3 PRO 33 - HG2 MET 10 21.63 +/- 0.41 0.000% * 0.4104% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1578 (0.96, 2.25, 32.92 ppm): 18 chemical-shift based assignments, quality = 0.712, support = 3.98, residual support = 43.7: T QG2 ILE 85 - HB3 GLN 8 3.41 +/- 0.30 89.369% * 96.5975% (0.71 3.98 43.71) = 99.993% kept QG2 ILE 85 - HG2 GLN 83 5.38 +/- 0.88 8.793% * 0.0475% (0.07 0.02 7.08) = 0.005% QD2 LEU 82 - HG2 GLN 83 7.32 +/- 0.65 1.430% * 0.0524% (0.08 0.02 28.51) = 0.001% QD2 LEU 82 - HB3 GLN 8 10.80 +/- 0.43 0.100% * 0.5358% (0.78 0.02 0.02) = 0.001% QG2 VAL 52 - HB3 GLN 8 12.48 +/- 0.44 0.041% * 0.3789% (0.55 0.02 0.02) = 0.000% T QG1 VAL 40 - HB3 GLN 8 12.14 +/- 0.48 0.047% * 0.1490% (0.22 0.02 0.02) = 0.000% T QG2 ILE 14 - HB3 GLN 8 17.52 +/- 0.77 0.005% * 0.6177% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB3 GLN 8 19.07 +/- 1.32 0.003% * 0.6002% (0.88 0.02 0.02) = 0.000% QG2 VAL 52 - HG2 GLN 83 11.99 +/- 0.66 0.056% * 0.0370% (0.05 0.02 0.02) = 0.000% QG2 THR 64 - HB3 GLN 8 16.85 +/- 0.32 0.007% * 0.3000% (0.44 0.02 0.02) = 0.000% HG LEU 76 - HB3 GLN 8 15.87 +/- 1.02 0.011% * 0.1490% (0.22 0.02 0.02) = 0.000% HG LEU 76 - HG2 GLN 83 11.68 +/- 1.27 0.089% * 0.0146% (0.02 0.02 0.02) = 0.000% QG2 ILE 14 - HG2 GLN 83 15.08 +/- 0.79 0.014% * 0.0604% (0.09 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 GLN 8 19.93 +/- 0.77 0.002% * 0.3257% (0.48 0.02 0.02) = 0.000% T QG1 VAL 40 - HG2 GLN 83 14.21 +/- 1.01 0.020% * 0.0146% (0.02 0.02 0.02) = 0.000% QG2 THR 64 - HG2 GLN 83 17.25 +/- 0.71 0.006% * 0.0293% (0.04 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG2 GLN 83 17.82 +/- 0.88 0.005% * 0.0318% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG2 GLN 83 21.26 +/- 1.86 0.002% * 0.0586% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1579 (0.95, 2.14, 34.42 ppm): 7 chemical-shift based assignments, quality = 0.47, support = 5.89, residual support = 43.7: T QG2 ILE 85 - QG GLN 8 3.47 +/- 0.93 99.655% * 96.7998% (0.47 5.89 43.71) = 99.998% kept T QD2 LEU 82 - QG GLN 8 11.02 +/- 0.35 0.186% * 0.6517% (0.93 0.02 0.02) = 0.001% QG2 VAL 52 - QG GLN 8 12.05 +/- 0.69 0.094% * 0.5407% (0.77 0.02 0.02) = 0.001% T QG2 ILE 14 - QG GLN 8 16.68 +/- 0.69 0.018% * 0.6753% (0.97 0.02 0.02) = 0.000% T HG3 LYS+ 56 - QG GLN 8 17.11 +/- 1.22 0.016% * 0.6738% (0.96 0.02 0.02) = 0.000% QG2 THR 64 - QG GLN 8 15.60 +/- 0.40 0.023% * 0.1684% (0.24 0.02 0.02) = 0.000% HB3 ARG+ 48 - QG GLN 8 19.03 +/- 0.89 0.007% * 0.4904% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1580 (2.14, 5.02, 57.41 ppm): 8 chemical-shift based assignments, quality = 0.201, support = 2.37, residual support = 24.5: QB MET 10 - HA PHE 9 4.18 +/- 0.17 64.059% * 30.2780% (0.37 4.33 44.69) = 54.773% kept QG GLN 8 - HA PHE 9 5.09 +/- 0.62 23.384% * 68.4351% (0.98 3.68 14.91) = 45.192% HB2 PHE 84 - HA PHE 9 5.98 +/- 0.90 11.181% * 0.0829% (0.22 0.02 27.46) = 0.026% HB2 LEU 82 - HA PHE 9 8.83 +/- 0.48 0.768% * 0.1960% (0.52 0.02 1.46) = 0.004% HB ILE 85 - HA PHE 9 9.20 +/- 0.25 0.574% * 0.2410% (0.63 0.02 3.23) = 0.004% HB2 ASN 74 - HA PHE 9 16.39 +/- 0.31 0.018% * 0.2705% (0.71 0.02 0.02) = 0.000% HB2 GLU- 59 - HA PHE 9 17.43 +/- 0.57 0.013% * 0.2705% (0.71 0.02 0.02) = 0.000% HB3 MET 101 - HA PHE 9 22.31 +/- 1.54 0.003% * 0.2260% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1582 (1.82, 2.12, 35.95 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 3.81, residual support = 87.5: T QE MET 10 - QB MET 10 3.07 +/- 0.44 94.523% * 97.4063% (0.96 3.81 87.48) = 99.988% kept HB3 LYS+ 11 - QB MET 10 5.34 +/- 0.45 4.920% * 0.1779% (0.33 0.02 25.20) = 0.010% HD3 PRO 25 - QB MET 10 8.08 +/- 0.47 0.399% * 0.5033% (0.95 0.02 0.02) = 0.002% HB ILE 24 - QB MET 10 10.79 +/- 0.30 0.064% * 0.5112% (0.96 0.02 0.02) = 0.000% HG LEU 42 - QB MET 10 11.50 +/- 0.73 0.047% * 0.1161% (0.22 0.02 0.02) = 0.000% QB MET 54 - QB MET 10 12.37 +/- 0.28 0.027% * 0.1161% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 90 - QB MET 10 17.03 +/- 0.41 0.004% * 0.4677% (0.88 0.02 0.02) = 0.000% HG3 PRO 33 - QB MET 10 16.37 +/- 0.34 0.005% * 0.2953% (0.55 0.02 0.02) = 0.000% QB LYS+ 72 - QB MET 10 15.95 +/- 0.36 0.006% * 0.0805% (0.15 0.02 0.02) = 0.000% HB3 PRO 33 - QB MET 10 18.54 +/- 0.30 0.002% * 0.1957% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 53 - QB MET 10 18.04 +/- 0.37 0.003% * 0.1300% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1583 (1.83, 2.59, 32.48 ppm): 18 chemical-shift based assignments, quality = 0.961, support = 3.37, residual support = 87.5: O T QE MET 10 - HG3 MET 10 2.67 +/- 0.45 99.123% * 93.4798% (0.96 3.37 87.48) = 99.997% kept HB3 LYS+ 11 - HG3 MET 10 6.87 +/- 0.79 0.761% * 0.3203% (0.55 0.02 25.20) = 0.003% HD3 PRO 25 - HG3 MET 10 9.61 +/- 0.48 0.071% * 0.4531% (0.78 0.02 0.02) = 0.000% HB ILE 24 - HG3 MET 10 12.43 +/- 0.39 0.015% * 0.5546% (0.96 0.02 0.02) = 0.000% HB3 ARG+ 90 - HG2 MET 1 16.98 +/- 2.96 0.005% * 0.5295% (0.92 0.02 0.02) = 0.000% QB MET 54 - HG3 MET 10 13.64 +/- 0.46 0.008% * 0.2326% (0.40 0.02 0.02) = 0.000% HB3 ARG+ 90 - HG3 MET 10 17.67 +/- 0.75 0.002% * 0.5646% (0.98 0.02 0.02) = 0.000% HB3 PRO 33 - HG2 MET 1 18.72 +/- 3.30 0.003% * 0.3219% (0.56 0.02 0.02) = 0.000% HG3 PRO 33 - HG2 MET 1 19.47 +/- 3.19 0.002% * 0.4250% (0.74 0.02 0.02) = 0.000% HG3 PRO 33 - HG3 MET 10 17.91 +/- 0.61 0.002% * 0.4531% (0.78 0.02 0.02) = 0.000% HB ILE 24 - HG2 MET 1 20.69 +/- 3.54 0.001% * 0.5202% (0.90 0.02 0.02) = 0.000% HD3 PRO 25 - HG2 MET 1 19.61 +/- 3.43 0.001% * 0.4250% (0.74 0.02 0.02) = 0.000% QB MET 54 - HG2 MET 1 19.48 +/- 3.08 0.002% * 0.2182% (0.38 0.02 0.02) = 0.000% T QE MET 10 - HG2 MET 1 21.16 +/- 2.53 0.001% * 0.5202% (0.90 0.02 0.02) = 0.000% QB LYS+ 72 - HG3 MET 10 17.56 +/- 0.55 0.002% * 0.1746% (0.30 0.02 0.02) = 0.000% T HB3 PRO 33 - HG3 MET 10 20.38 +/- 0.59 0.001% * 0.3432% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 11 - HG2 MET 1 25.12 +/- 3.52 0.000% * 0.3005% (0.52 0.02 0.02) = 0.000% QB LYS+ 72 - HG2 MET 1 33.84 +/- 2.50 0.000% * 0.1638% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1584 (2.13, 1.83, 58.70 ppm): 7 chemical-shift based assignments, quality = 0.645, support = 3.81, residual support = 87.5: T QB MET 10 - QE MET 10 3.07 +/- 0.44 94.991% * 96.5841% (0.65 3.81 87.48) = 99.968% kept QG GLN 8 - QE MET 10 6.19 +/- 0.81 2.830% * 0.7233% (0.92 0.02 0.02) = 0.022% HB ILE 85 - QE MET 10 7.55 +/- 0.98 0.871% * 0.7027% (0.89 0.02 0.02) = 0.007% HB2 LEU 82 - QE MET 10 7.32 +/- 0.80 1.254% * 0.2178% (0.28 0.02 0.02) = 0.003% HB2 ASN 74 - QE MET 10 12.37 +/- 0.99 0.036% * 0.7412% (0.94 0.02 0.02) = 0.000% HB3 MET 101 - QE MET 10 15.54 +/- 1.92 0.015% * 0.6796% (0.87 0.02 0.02) = 0.000% HB2 GLU- 59 - QE MET 10 18.61 +/- 0.69 0.002% * 0.3513% (0.45 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1585 (2.64, 1.83, 58.70 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 2.9, residual support = 87.5: O T HG2 MET 10 - QE MET 10 2.48 +/- 0.48 99.857% * 97.8295% (0.99 2.90 87.48) = 99.999% kept QG MET 101 - QE MET 10 14.18 +/- 2.29 0.063% * 0.6663% (0.98 0.02 0.02) = 0.000% T HD2 PRO 25 - QE MET 10 9.64 +/- 0.53 0.061% * 0.6096% (0.89 0.02 0.02) = 0.000% HB3 ASP- 73 - QE MET 10 15.16 +/- 0.98 0.004% * 0.4123% (0.61 0.02 0.02) = 0.000% HA VAL 71 - QE MET 10 13.30 +/- 0.96 0.012% * 0.1513% (0.22 0.02 0.02) = 0.000% HB2 ASP- 41 - QE MET 10 15.97 +/- 0.73 0.003% * 0.3309% (0.49 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1586 (2.59, 1.83, 58.70 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 3.37, residual support = 87.5: O T HG3 MET 10 - QE MET 10 2.67 +/- 0.45 99.969% * 97.9108% (0.94 3.37 87.48) = 100.000% kept HB3 ASN 100 - QE MET 10 12.00 +/- 1.11 0.018% * 0.5809% (0.94 0.02 0.02) = 0.000% HA VAL 71 - QE MET 10 13.30 +/- 0.96 0.009% * 0.3477% (0.56 0.02 0.02) = 0.000% HB2 ASP- 41 - QE MET 10 15.97 +/- 0.73 0.003% * 0.1707% (0.28 0.02 0.02) = 0.000% T HD3 PRO 35 - QE MET 10 19.17 +/- 0.57 0.001% * 0.3973% (0.65 0.02 0.02) = 0.000% T HG2 MET 1 - QE MET 10 21.16 +/- 2.53 0.001% * 0.5926% (0.96 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1587 (2.82, 1.83, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.463, support = 0.0116, residual support = 0.0116: HB2 PHE 28 - QE MET 10 10.63 +/- 0.80 46.807% * 37.5405% (0.80 0.02 0.02) = 57.995% kept HB2 TYR 31 - QE MET 10 13.03 +/- 1.04 13.848% * 46.4675% (0.99 0.02 0.02) = 21.238% HB3 PHE 92 - QE MET 10 10.95 +/- 0.59 39.345% * 15.9920% (0.34 0.02 0.02) = 20.767% Distance limit 5.50 A violated in 20 structures by 5.13 A, eliminated. Peak unassigned. Peak 1588 (5.08, 1.83, 58.70 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 0.987, residual support = 4.8: HA GLN 83 - QE MET 10 4.07 +/- 0.48 99.096% * 79.2035% (0.17 0.99 4.80) = 99.952% kept HA LYS+ 80 - QE MET 10 9.33 +/- 0.96 0.835% * 4.1079% (0.45 0.02 0.02) = 0.044% HA VAL 40 - QE MET 10 15.36 +/- 0.62 0.038% * 4.1079% (0.45 0.02 0.02) = 0.002% HA LYS+ 56 - QE MET 10 18.02 +/- 0.51 0.016% * 6.6534% (0.72 0.02 0.02) = 0.001% HA1 GLY 66 - QE MET 10 17.97 +/- 0.66 0.015% * 5.9273% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1589 (4.79, 1.83, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 0.0199, residual support = 0.0199: HA TYR 81 - QE MET 10 7.36 +/- 0.99 98.913% * 46.6882% (0.72 0.02 0.02) = 99.429% kept HA THR 64 - QE MET 10 18.47 +/- 0.61 0.444% * 38.9973% (0.61 0.02 0.02) = 0.373% HA TRP 50 - QE MET 10 17.46 +/- 0.73 0.644% * 14.3145% (0.22 0.02 0.02) = 0.198% Distance limit 5.50 A violated in 19 structures by 1.96 A, eliminated. Peak unassigned. Peak 1590 (6.75, 1.83, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 2.0, residual support = 5.46: QE TYR 97 - QE MET 10 2.90 +/- 0.50 99.952% * 98.9927% (0.92 2.00 5.46) = 100.000% kept HN ASN 74 - QE MET 10 14.33 +/- 1.00 0.013% * 0.8195% (0.76 0.02 0.02) = 0.000% QE TYR 31 - QE MET 10 11.54 +/- 0.84 0.035% * 0.1878% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1591 (6.90, 1.83, 58.70 ppm): 1 chemical-shift based assignment, quality = 0.996, support = 0.02, residual support = 0.02: QD PHE 62 - QE MET 10 15.83 +/- 0.55 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.33 A, eliminated. Peak unassigned. Peak 1592 (3.86, 5.14, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.403, support = 6.67, residual support = 44.5: O T QD PRO 12 - HA LYS+ 11 1.86 +/- 0.04 99.960% * 96.7268% (0.40 6.67 44.47) = 100.000% kept T QD PRO 12 - HA LEU 82 7.08 +/- 0.31 0.034% * 0.2410% (0.33 0.02 0.33) = 0.000% HA MET 101 - HA LEU 82 12.81 +/- 1.36 0.002% * 0.5657% (0.79 0.02 0.02) = 0.000% HA2 GLY 27 - HA LYS+ 11 12.08 +/- 0.76 0.001% * 0.1962% (0.27 0.02 0.02) = 0.000% HA GLU- 68 - HA LEU 82 12.03 +/- 0.34 0.001% * 0.1809% (0.25 0.02 0.02) = 0.000% HB2 SER 21 - HA LYS+ 11 13.12 +/- 0.72 0.001% * 0.2178% (0.30 0.02 0.02) = 0.000% HA GLU- 68 - HA LYS+ 11 14.19 +/- 0.55 0.001% * 0.2178% (0.30 0.02 0.02) = 0.000% HA MET 101 - HA LYS+ 11 17.96 +/- 1.13 0.000% * 0.6811% (0.95 0.02 0.02) = 0.000% HB2 SER 21 - HA LEU 82 14.97 +/- 0.34 0.000% * 0.1809% (0.25 0.02 0.02) = 0.000% HA VAL 65 - HA LEU 82 16.23 +/- 0.34 0.000% * 0.2853% (0.40 0.02 0.02) = 0.000% HA VAL 65 - HA LYS+ 11 16.96 +/- 0.62 0.000% * 0.3435% (0.48 0.02 0.02) = 0.000% HA2 GLY 27 - HA LEU 82 17.20 +/- 0.58 0.000% * 0.1630% (0.23 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1593 (3.87, 2.07, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 5.93, residual support = 44.5: QD PRO 12 - HB2 LYS+ 11 3.44 +/- 0.20 99.733% * 98.7934% (0.63 5.93 44.47) = 99.999% kept HB2 SER 21 - HB2 LYS+ 11 10.80 +/- 0.49 0.114% * 0.2710% (0.52 0.02 0.02) = 0.000% HA VAL 65 - HB2 LYS+ 11 14.19 +/- 0.61 0.022% * 0.3740% (0.71 0.02 0.02) = 0.000% HA GLU- 68 - HB2 LYS+ 11 11.50 +/- 0.75 0.084% * 0.0795% (0.15 0.02 0.02) = 0.000% HA MET 101 - HB2 LYS+ 11 17.33 +/- 1.34 0.008% * 0.4124% (0.78 0.02 0.02) = 0.000% HA2 GLY 27 - HB2 LYS+ 11 13.09 +/- 1.03 0.037% * 0.0697% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1594 (3.87, 1.85, 37.34 ppm): 18 chemical-shift based assignments, quality = 0.634, support = 5.52, residual support = 44.5: T QD PRO 12 - HB3 LYS+ 11 3.31 +/- 0.71 96.088% * 97.3335% (0.63 5.52 44.47) = 99.994% kept HB2 SER 21 - QB MET 54 7.44 +/- 0.90 1.761% * 0.1463% (0.26 0.02 0.02) = 0.003% HA VAL 65 - QB MET 54 8.81 +/- 0.35 0.450% * 0.2020% (0.36 0.02 0.02) = 0.001% T QD PRO 12 - HB ILE 24 9.17 +/- 0.66 0.429% * 0.1208% (0.22 0.02 0.02) = 0.001% HB2 SER 21 - HB ILE 24 9.23 +/- 0.58 0.331% * 0.0983% (0.18 0.02 0.02) = 0.000% HB2 SER 21 - HB3 LYS+ 11 11.44 +/- 0.84 0.096% * 0.2867% (0.52 0.02 0.02) = 0.000% T QD PRO 12 - QB MET 54 11.24 +/- 0.71 0.117% * 0.1799% (0.32 0.02 0.02) = 0.000% HA2 GLY 27 - HB ILE 24 9.39 +/- 0.26 0.318% * 0.0253% (0.05 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 11 15.04 +/- 0.88 0.020% * 0.3957% (0.71 0.02 0.02) = 0.000% HA2 GLY 27 - HB3 LYS+ 11 11.87 +/- 0.98 0.075% * 0.0738% (0.13 0.02 0.02) = 0.000% HA GLU- 68 - QB MET 54 11.03 +/- 0.53 0.120% * 0.0429% (0.08 0.02 0.02) = 0.000% HA VAL 65 - HB ILE 24 13.15 +/- 0.40 0.037% * 0.1356% (0.24 0.02 0.02) = 0.000% HA GLU- 68 - HB3 LYS+ 11 12.72 +/- 0.92 0.060% * 0.0841% (0.15 0.02 0.02) = 0.000% HA MET 101 - HB3 LYS+ 11 18.44 +/- 1.31 0.007% * 0.4364% (0.78 0.02 0.02) = 0.000% HA2 GLY 27 - QB MET 54 12.22 +/- 0.37 0.061% * 0.0376% (0.07 0.02 0.02) = 0.000% HA GLU- 68 - HB ILE 24 14.08 +/- 0.35 0.026% * 0.0288% (0.05 0.02 0.02) = 0.000% HA MET 101 - QB MET 54 22.76 +/- 1.00 0.002% * 0.2227% (0.40 0.02 0.02) = 0.000% HA MET 101 - HB ILE 24 24.80 +/- 1.14 0.001% * 0.1495% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.24, 2.07, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.147, support = 0.727, residual support = 13.9: QD1 LEU 82 - HB2 LYS+ 11 2.68 +/- 0.69 82.799% * 78.4284% (0.15 0.75 14.36) = 96.981% kept HB3 LEU 82 - HB2 LYS+ 11 3.72 +/- 1.03 17.186% * 11.7577% (0.85 0.02 14.36) = 3.018% HB3 LYS+ 56 - HB2 LYS+ 11 15.70 +/- 0.82 0.007% * 7.1314% (0.52 0.02 0.02) = 0.001% QG1 VAL 65 - HB2 LYS+ 11 14.06 +/- 0.41 0.008% * 2.6825% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1596 (3.87, 2.99, 42.19 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 4.9, residual support = 44.5: QD PRO 12 - QE LYS+ 11 4.11 +/- 0.41 97.890% * 97.5481% (0.87 4.90 44.47) = 99.992% kept HA VAL 65 - QE LYS+ 72 9.42 +/- 0.38 0.810% * 0.4309% (0.94 0.02 0.02) = 0.004% HB2 SER 21 - QE LYS+ 72 10.82 +/- 0.50 0.368% * 0.3648% (0.79 0.02 0.02) = 0.001% HB2 SER 21 - QE LYS+ 11 10.85 +/- 0.57 0.343% * 0.3552% (0.77 0.02 0.02) = 0.001% HA MET 101 - QE LYS+ 72 11.16 +/- 0.81 0.321% * 0.2397% (0.52 0.02 0.02) = 0.001% QD PRO 12 - QE LYS+ 72 12.23 +/- 0.47 0.160% * 0.4085% (0.89 0.02 0.02) = 0.001% HA VAL 65 - QE LYS+ 11 13.80 +/- 0.61 0.085% * 0.4196% (0.91 0.02 0.02) = 0.000% HA MET 101 - QE LYS+ 11 17.23 +/- 1.34 0.023% * 0.2334% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1597 (1.83, 3.88, 51.25 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 5.52, residual support = 44.5: T HB3 LYS+ 11 - QD PRO 12 3.31 +/- 0.71 95.681% * 96.3712% (0.55 5.52 44.47) = 99.975% kept QE MET 10 - QD PRO 12 7.08 +/- 0.67 1.723% * 0.6043% (0.95 0.02 0.02) = 0.011% HD3 PRO 25 - QD PRO 12 7.55 +/- 1.01 2.013% * 0.4937% (0.77 0.02 0.02) = 0.011% T HB ILE 24 - QD PRO 12 9.17 +/- 0.66 0.417% * 0.6043% (0.95 0.02 0.02) = 0.003% T QB MET 54 - QD PRO 12 11.24 +/- 0.71 0.117% * 0.2535% (0.40 0.02 0.02) = 0.000% HG3 PRO 33 - QD PRO 12 15.67 +/- 0.58 0.015% * 0.4937% (0.77 0.02 0.02) = 0.000% QB LYS+ 72 - QD PRO 12 14.73 +/- 0.36 0.021% * 0.1903% (0.30 0.02 0.02) = 0.000% HB3 ARG+ 90 - QD PRO 12 18.76 +/- 0.61 0.005% * 0.6152% (0.96 0.02 0.02) = 0.000% HB3 PRO 33 - QD PRO 12 17.85 +/- 0.60 0.007% * 0.3739% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1598 (9.29, 5.14, 53.84 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 4.37, residual support = 28.5: O HN GLN 83 - HA LEU 82 2.39 +/- 0.04 99.860% * 95.9003% (0.28 4.37 28.51) = 99.999% kept HN GLN 83 - HA LYS+ 11 7.35 +/- 0.29 0.123% * 0.5288% (0.33 0.02 0.02) = 0.001% HN LEU 43 - HA LEU 82 10.75 +/- 0.20 0.012% * 1.2621% (0.80 0.02 0.02) = 0.000% HN LEU 43 - HA LYS+ 11 14.65 +/- 0.50 0.002% * 1.5197% (0.96 0.02 0.02) = 0.000% HN LYS+ 55 - HA LYS+ 11 14.53 +/- 0.56 0.002% * 0.4311% (0.27 0.02 0.02) = 0.000% HN LYS+ 55 - HA LEU 82 16.94 +/- 0.34 0.001% * 0.3580% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1599 (6.11, 2.07, 37.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1600 (6.11, 1.85, 37.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1601 (8.35, 1.85, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.269, support = 6.49, residual support = 209.0: O HN ILE 24 - HB ILE 24 2.52 +/- 0.06 99.034% * 95.6151% (0.27 6.49 209.02) = 99.995% kept HN ILE 24 - QB MET 54 5.98 +/- 0.73 0.732% * 0.4386% (0.40 0.02 0.02) = 0.003% HN ILE 24 - HB3 LYS+ 11 7.29 +/- 0.58 0.198% * 0.8592% (0.78 0.02 0.02) = 0.002% HN LYS+ 20 - QB MET 54 10.65 +/- 0.77 0.019% * 0.5181% (0.47 0.02 0.02) = 0.000% HN LYS+ 20 - HB3 LYS+ 11 12.13 +/- 0.85 0.009% * 1.0151% (0.93 0.02 0.02) = 0.000% HN LYS+ 20 - HB ILE 24 12.77 +/- 0.29 0.006% * 0.3479% (0.32 0.02 0.02) = 0.000% HN GLY 5 - QB MET 54 17.57 +/- 1.60 0.001% * 0.3322% (0.30 0.02 0.02) = 0.000% HN GLY 5 - HB3 LYS+ 11 19.51 +/- 1.22 0.001% * 0.6508% (0.59 0.02 0.02) = 0.000% HN GLY 5 - HB ILE 24 18.26 +/- 1.42 0.001% * 0.2230% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1602 (9.28, 1.85, 37.34 ppm): 12 chemical-shift based assignments, quality = 0.263, support = 5.98, residual support = 78.8: HN LYS+ 55 - QB MET 54 3.25 +/- 0.47 95.833% * 95.1026% (0.26 5.98 78.85) = 99.980% kept HN GLN 83 - HB3 LYS+ 11 7.10 +/- 1.18 1.634% * 0.7185% (0.59 0.02 0.02) = 0.013% HN LYS+ 55 - HB ILE 24 6.36 +/- 0.31 2.142% * 0.2136% (0.18 0.02 0.02) = 0.005% HN LEU 43 - QB MET 54 10.70 +/- 0.46 0.110% * 0.5835% (0.48 0.02 0.02) = 0.001% HN LEU 43 - HB3 LYS+ 11 13.18 +/- 1.45 0.033% * 1.1433% (0.95 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 LYS+ 11 12.57 +/- 0.55 0.038% * 0.6233% (0.52 0.02 0.02) = 0.000% HN ARG+ 90 - QB MET 54 11.27 +/- 1.01 0.096% * 0.1681% (0.14 0.02 0.02) = 0.000% HN GLN 83 - QB MET 54 12.50 +/- 0.37 0.037% * 0.3668% (0.30 0.02 0.02) = 0.000% HN GLN 83 - HB ILE 24 12.54 +/- 0.37 0.037% * 0.2462% (0.20 0.02 0.02) = 0.000% HN LEU 43 - HB ILE 24 13.86 +/- 0.25 0.020% * 0.3918% (0.32 0.02 0.02) = 0.000% HN ARG+ 90 - HB ILE 24 14.57 +/- 0.37 0.015% * 0.1129% (0.09 0.02 0.02) = 0.000% HN ARG+ 90 - HB3 LYS+ 11 17.80 +/- 1.17 0.005% * 0.3294% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1603 (9.47, 1.85, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 5.69, residual support = 101.1: O HN LYS+ 11 - HB3 LYS+ 11 3.39 +/- 0.55 98.343% * 99.5955% (0.93 5.69 101.05) = 99.999% kept HN TRP 67 - QB MET 54 7.53 +/- 0.42 1.220% * 0.0291% (0.08 0.02 0.02) = 0.000% HN LYS+ 11 - HB ILE 24 10.19 +/- 0.52 0.213% * 0.1200% (0.32 0.02 0.02) = 0.000% HN LYS+ 11 - QB MET 54 11.71 +/- 0.49 0.090% * 0.1787% (0.47 0.02 0.02) = 0.000% HN TRP 67 - HB3 LYS+ 11 12.71 +/- 1.03 0.044% * 0.0571% (0.15 0.02 0.02) = 0.000% HN TRP 67 - HB ILE 24 11.57 +/- 0.33 0.090% * 0.0196% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1604 (9.48, 2.07, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 5.77, residual support = 101.1: O HN LYS+ 11 - HB2 LYS+ 11 3.28 +/- 0.19 99.951% * 99.8808% (0.97 5.77 101.05) = 100.000% kept HN TRP 67 - HB2 LYS+ 11 11.85 +/- 0.65 0.049% * 0.1192% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1605 (8.47, 2.99, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.664, support = 0.0189, residual support = 0.0189: HN GLU- 23 - QE LYS+ 11 5.89 +/- 0.44 95.172% * 14.7804% (0.70 0.02 0.02) = 94.733% kept HN THR 91 - QE LYS+ 11 11.18 +/- 0.58 2.388% * 16.2986% (0.77 0.02 0.02) = 2.622% HN GLU- 23 - QE LYS+ 72 11.73 +/- 0.51 1.720% * 15.1798% (0.72 0.02 0.02) = 1.758% HN SER 46 - QE LYS+ 72 15.13 +/- 0.71 0.359% * 18.7478% (0.89 0.02 0.02) = 0.454% HN SER 46 - QE LYS+ 11 16.13 +/- 0.95 0.273% * 18.2545% (0.87 0.02 0.02) = 0.335% HN THR 91 - QE LYS+ 72 19.18 +/- 0.32 0.087% * 16.7390% (0.79 0.02 0.02) = 0.098% Distance limit 5.50 A violated in 14 structures by 0.44 A, eliminated. Peak unassigned. Peak 1606 (8.74, 4.28, 62.81 ppm): 6 chemical-shift based assignments, quality = 0.837, support = 3.85, residual support = 20.9: O HN PHE 13 - HA PRO 12 2.19 +/- 0.03 87.005% * 98.3083% (0.84 3.86 20.94) = 99.963% kept HN LEU 82 - HA PRO 12 3.13 +/- 0.41 12.966% * 0.2416% (0.40 0.02 0.33) = 0.037% HN MET 10 - HA PRO 12 8.38 +/- 0.13 0.028% * 0.4706% (0.77 0.02 0.02) = 0.000% HN GLY 27 - HA PRO 12 15.63 +/- 0.81 0.001% * 0.5672% (0.93 0.02 0.02) = 0.000% HN THR 64 - HA PRO 12 16.31 +/- 0.48 0.001% * 0.3092% (0.51 0.02 0.02) = 0.000% HN LYS+ 56 - HA PRO 12 20.34 +/- 0.59 0.000% * 0.1029% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1607 (8.16, 4.28, 62.81 ppm): 3 chemical-shift based assignments, quality = 0.378, support = 0.0191, residual support = 0.0191: HN SER 21 - HA PRO 12 12.02 +/- 0.32 88.806% * 46.3196% (0.40 0.02 0.02) = 95.298% kept HE3 TRP 50 - HA PRO 12 17.39 +/- 0.56 9.803% * 15.2481% (0.13 0.02 0.02) = 3.463% HN ILE 38 - HA PRO 12 24.07 +/- 0.52 1.392% * 38.4323% (0.33 0.02 0.02) = 1.239% Distance limit 5.50 A violated in 20 structures by 6.52 A, eliminated. Peak unassigned. Peak 1608 (7.52, 4.28, 62.81 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 0.0199, residual support = 0.0199: HN LYS+ 80 - HA PRO 12 6.08 +/- 0.89 99.382% * 47.9456% (0.43 0.02 0.02) = 99.329% kept QD PHE 32 - HA PRO 12 15.29 +/- 0.54 0.618% * 52.0544% (0.47 0.02 0.02) = 0.671% Distance limit 5.50 A violated in 16 structures by 0.60 A, eliminated. Peak unassigned. Peak 1609 (8.75, 1.65, 32.30 ppm): 5 chemical-shift based assignments, quality = 0.585, support = 3.83, residual support = 20.9: O HN PHE 13 - QB PRO 12 3.26 +/- 0.11 89.245% * 98.0672% (0.59 3.83 20.94) = 99.978% kept HN LEU 82 - QB PRO 12 4.76 +/- 0.44 10.412% * 0.1671% (0.19 0.02 0.33) = 0.020% HN MET 10 - QB PRO 12 8.38 +/- 0.18 0.318% * 0.4442% (0.51 0.02 0.02) = 0.002% HN GLY 27 - QB PRO 12 14.03 +/- 0.79 0.016% * 0.6453% (0.74 0.02 0.02) = 0.000% HN THR 64 - QB PRO 12 15.50 +/- 0.42 0.008% * 0.6761% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1611 (8.71, 2.04, 27.30 ppm): 14 chemical-shift based assignments, quality = 0.429, support = 3.82, residual support = 20.8: HN PHE 13 - QG PRO 12 4.84 +/- 0.06 40.045% * 94.5776% (0.43 3.86 20.94) = 99.108% kept HN LEU 82 - QG PRO 12 5.63 +/- 0.45 17.381% * 0.9812% (0.87 0.02 0.33) = 0.446% HN LYS+ 56 - HG2 PRO 33 4.88 +/- 0.25 38.667% * 0.3858% (0.34 0.02 20.37) = 0.390% HN MET 10 - QG PRO 12 7.69 +/- 0.20 2.528% * 0.5756% (0.51 0.02 0.02) = 0.038% HN ASP- 78 - QG PRO 12 9.23 +/- 0.49 0.857% * 0.6194% (0.55 0.02 0.02) = 0.014% HN GLY 27 - QG PRO 12 12.29 +/- 0.83 0.172% * 0.3377% (0.30 0.02 0.02) = 0.002% HN GLY 98 - QG PRO 12 12.66 +/- 0.82 0.132% * 0.2728% (0.24 0.02 0.02) = 0.001% HN LYS+ 56 - QG PRO 12 17.36 +/- 0.74 0.020% * 1.0916% (0.96 0.02 0.02) = 0.001% HN GLY 27 - HG2 PRO 33 12.32 +/- 0.29 0.151% * 0.1194% (0.11 0.02 0.02) = 0.000% HN MET 10 - HG2 PRO 33 16.73 +/- 0.39 0.024% * 0.2034% (0.18 0.02 0.02) = 0.000% HN LEU 82 - HG2 PRO 33 19.08 +/- 0.48 0.011% * 0.3468% (0.31 0.02 0.02) = 0.000% HN PHE 13 - HG2 PRO 33 20.55 +/- 0.90 0.007% * 0.1734% (0.15 0.02 0.02) = 0.000% HN ASP- 78 - HG2 PRO 33 23.81 +/- 0.44 0.003% * 0.2189% (0.19 0.02 0.02) = 0.000% HN GLY 98 - HG2 PRO 33 28.06 +/- 0.42 0.001% * 0.0964% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1612 (5.12, 3.88, 51.25 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 6.67, residual support = 44.5: O T HA LYS+ 11 - QD PRO 12 1.86 +/- 0.04 99.934% * 99.0858% (0.47 6.67 44.47) = 100.000% kept HA GLN 83 - QD PRO 12 7.12 +/- 0.28 0.032% * 0.5100% (0.81 0.02 0.02) = 0.000% T HA LEU 82 - QD PRO 12 7.08 +/- 0.31 0.034% * 0.1069% (0.17 0.02 0.33) = 0.000% HA VAL 40 - QD PRO 12 16.15 +/- 0.56 0.000% * 0.2972% (0.47 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1613 (9.49, 3.88, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 4.89, residual support = 44.5: HN LYS+ 11 - QD PRO 12 4.09 +/- 0.12 99.870% * 99.0024% (0.55 4.89 44.47) = 99.999% kept HN TRP 67 - QD PRO 12 13.59 +/- 0.54 0.078% * 0.6209% (0.84 0.02 0.02) = 0.000% HN PHE 92 - QD PRO 12 14.55 +/- 0.63 0.052% * 0.3766% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1614 (8.74, 5.14, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.365, support = 4.64, residual support = 142.8: O HN LEU 82 - HA LEU 82 2.94 +/- 0.00 85.300% * 92.8450% (0.36 4.65 142.96) = 99.880% kept HN LEU 82 - HA LYS+ 11 4.37 +/- 0.38 8.613% * 0.4812% (0.44 0.02 14.36) = 0.052% HN MET 10 - HA LYS+ 11 5.00 +/- 0.10 3.512% * 0.8965% (0.82 0.02 25.20) = 0.040% HN PHE 13 - HA LEU 82 5.93 +/- 0.20 1.279% * 0.7994% (0.73 0.02 25.23) = 0.013% HN PHE 13 - HA LYS+ 11 6.12 +/- 0.10 1.046% * 0.9625% (0.88 0.02 1.12) = 0.013% HN MET 10 - HA LEU 82 8.00 +/- 0.21 0.210% * 0.7445% (0.68 0.02 0.02) = 0.002% HN GLY 27 - HA LYS+ 11 11.47 +/- 0.75 0.026% * 1.0520% (0.96 0.02 0.02) = 0.000% HN THR 64 - HA LYS+ 11 14.67 +/- 0.61 0.006% * 0.5224% (0.48 0.02 0.02) = 0.000% HN GLY 27 - HA LEU 82 16.92 +/- 0.58 0.002% * 0.8737% (0.80 0.02 0.02) = 0.000% HN THR 64 - HA LEU 82 15.62 +/- 0.36 0.004% * 0.4339% (0.40 0.02 0.02) = 0.000% HN LYS+ 56 - HA LYS+ 11 17.50 +/- 0.50 0.002% * 0.2124% (0.19 0.02 0.02) = 0.000% HN LYS+ 56 - HA LEU 82 20.77 +/- 0.38 0.001% * 0.1764% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1615 (5.16, 2.04, 27.30 ppm): 4 chemical-shift based assignments, quality = 0.268, support = 4.46, residual support = 44.5: T HA LYS+ 11 - QG PRO 12 3.84 +/- 0.04 98.883% * 98.4530% (0.27 4.46 44.47) = 99.988% kept T HA LEU 82 - QG PRO 12 8.17 +/- 0.38 1.096% * 1.0277% (0.62 0.02 0.33) = 0.012% HA LEU 82 - HG2 PRO 33 19.26 +/- 0.45 0.006% * 0.3632% (0.22 0.02 0.02) = 0.000% HA LYS+ 11 - HG2 PRO 33 16.85 +/- 0.55 0.014% * 0.1561% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (2.08, 4.24, 59.35 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 0.236, residual support = 1.12: HB2 LYS+ 11 - HA PHE 13 5.22 +/- 0.17 93.408% * 71.1541% (0.83 0.24 1.12) = 99.477% kept HB2 GLU- 16 - HA PHE 13 8.39 +/- 0.19 5.566% * 5.4899% (0.76 0.02 0.02) = 0.457% HG2 MET 54 - HA PHE 13 13.43 +/- 0.96 0.366% * 6.7954% (0.94 0.02 0.02) = 0.037% HG3 GLN 83 - HA PHE 13 12.16 +/- 0.69 0.629% * 2.6961% (0.37 0.02 0.02) = 0.025% QB ARG+ 88 - HA PHE 13 21.74 +/- 0.98 0.018% * 6.9327% (0.96 0.02 0.02) = 0.002% HB3 PRO 37 - HA PHE 13 24.05 +/- 0.90 0.010% * 4.9345% (0.68 0.02 0.02) = 0.001% HB2 MET 1 - HA PHE 13 30.18 +/- 2.99 0.003% * 1.9973% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1617 (1.71, 4.24, 59.35 ppm): 8 chemical-shift based assignments, quality = 0.407, support = 4.99, residual support = 38.5: HB ILE 14 - HA PHE 13 4.36 +/- 0.08 97.941% * 95.9006% (0.41 4.99 38.47) = 99.985% kept HB2 GLU- 23 - HA PHE 13 9.30 +/- 1.33 1.689% * 0.7808% (0.83 0.02 0.02) = 0.014% QD LYS+ 60 - HA PHE 13 12.81 +/- 2.18 0.250% * 0.2885% (0.31 0.02 0.02) = 0.001% HB3 PRO 25 - HA PHE 13 14.71 +/- 1.10 0.072% * 0.4550% (0.48 0.02 0.02) = 0.000% HG LEU 26 - HA PHE 13 17.71 +/- 1.33 0.024% * 0.3508% (0.37 0.02 0.02) = 0.000% HB2 ARG+ 48 - HA PHE 13 21.14 +/- 0.85 0.008% * 0.8108% (0.86 0.02 0.02) = 0.000% QB GLU- 30 - HA PHE 13 19.66 +/- 0.80 0.012% * 0.5292% (0.56 0.02 0.02) = 0.000% HG12 ILE 38 - HA PHE 13 23.53 +/- 1.08 0.004% * 0.8842% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1618 (1.28, 4.24, 59.35 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 2.25, residual support = 25.2: T QD1 LEU 82 - HA PHE 13 2.91 +/- 0.37 99.850% * 96.9138% (0.76 2.25 25.23) = 99.998% kept HB3 LEU 63 - HA PHE 13 9.76 +/- 0.76 0.144% * 1.1172% (0.98 0.02 0.02) = 0.002% QG2 THR 51 - HA PHE 13 16.33 +/- 0.44 0.004% * 0.9026% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 56 - HA PHE 13 19.58 +/- 1.38 0.002% * 1.0663% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1619 (0.82, 4.24, 59.35 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 5.61, residual support = 38.5: QD1 ILE 14 - HA PHE 13 4.61 +/- 0.29 73.319% * 99.4915% (0.98 5.61 38.47) = 99.977% kept HB2 LEU 76 - HA PHE 13 6.39 +/- 0.96 14.930% * 0.0552% (0.15 0.02 0.02) = 0.011% HG LEU 22 - HA PHE 13 6.87 +/- 0.99 10.612% * 0.0627% (0.17 0.02 0.02) = 0.009% HG13 ILE 24 - HA PHE 13 10.27 +/- 1.05 0.860% * 0.2316% (0.64 0.02 0.02) = 0.003% QG2 VAL 40 - HA PHE 13 13.32 +/- 0.53 0.139% * 0.1105% (0.31 0.02 0.02) = 0.000% QG2 VAL 61 - HA PHE 13 13.47 +/- 0.93 0.140% * 0.0485% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1620 (6.99, 4.24, 59.35 ppm): 5 chemical-shift based assignments, quality = 0.441, support = 0.0147, residual support = 0.0147: HE3 TRP 67 - HA PHE 13 8.79 +/- 0.51 63.395% * 22.4496% (0.60 0.02 0.02) = 73.435% kept QD TYR 97 - HA PHE 13 10.32 +/- 0.74 25.810% * 11.4240% (0.31 0.02 0.02) = 15.214% HN PHE 70 - HA PHE 13 12.18 +/- 0.57 9.006% * 20.9551% (0.56 0.02 0.02) = 9.737% HE ARG+ 90 - HA PHE 13 19.45 +/- 0.84 0.576% * 36.9309% (0.99 0.02 0.02) = 1.098% HH2 TRP 50 - HA PHE 13 17.06 +/- 0.82 1.213% * 8.2404% (0.22 0.02 0.02) = 0.516% Distance limit 5.50 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 1621 (7.26, 4.24, 59.35 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 5.67, residual support = 38.5: O HN ILE 14 - HA PHE 13 2.23 +/- 0.05 100.000% * 99.4035% (0.91 5.67 38.47) = 100.000% kept HN SER 49 - HA PHE 13 20.31 +/- 0.65 0.000% * 0.3507% (0.91 0.02 0.02) = 0.000% QD PHE 36 - HA PHE 13 20.69 +/- 0.72 0.000% * 0.2458% (0.64 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1622 (8.75, 4.24, 59.35 ppm): 4 chemical-shift based assignments, quality = 0.482, support = 5.51, residual support = 39.5: O HN PHE 13 - HA PHE 13 2.81 +/- 0.05 99.963% * 98.5642% (0.48 5.51 39.55) = 100.000% kept HN MET 10 - HA PHE 13 11.09 +/- 0.19 0.027% * 0.3020% (0.41 0.02 0.02) = 0.000% HN THR 64 - HA PHE 13 13.75 +/- 0.77 0.008% * 0.6587% (0.89 0.02 0.02) = 0.000% HN GLY 27 - HA PHE 13 16.96 +/- 1.13 0.002% * 0.4751% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1623 (7.01, 3.14, 39.77 ppm): 5 chemical-shift based assignments, quality = 0.62, support = 0.0154, residual support = 0.0154: HE3 TRP 67 - HB2 PHE 13 9.99 +/- 1.69 71.110% * 27.4103% (0.81 0.02 0.02) = 76.950% kept HD2 HIS 99 - HB2 PHE 13 13.81 +/- 1.77 18.073% * 21.2289% (0.62 0.02 0.02) = 15.147% QE PHE 32 - HB2 PHE 13 14.73 +/- 1.61 6.643% * 14.7125% (0.43 0.02 0.02) = 3.859% HZ2 TRP 50 - HB2 PHE 13 16.74 +/- 0.93 3.368% * 28.4656% (0.84 0.02 0.02) = 3.785% HE ARG+ 90 - HB2 PHE 13 21.09 +/- 1.74 0.805% * 8.1828% (0.24 0.02 0.02) = 0.260% Distance limit 5.50 A violated in 20 structures by 4.49 A, eliminated. Peak unassigned. Peak 1624 (8.75, 3.14, 39.77 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 4.4, residual support = 39.5: O HN PHE 13 - HB2 PHE 13 2.65 +/- 0.45 99.975% * 98.2082% (0.47 4.40 39.55) = 100.000% kept HN THR 64 - HB2 PHE 13 15.71 +/- 1.94 0.008% * 0.8220% (0.87 0.02 0.02) = 0.000% HN MET 10 - HB2 PHE 13 12.25 +/- 0.63 0.016% * 0.3768% (0.40 0.02 0.02) = 0.000% HN GLY 27 - HB2 PHE 13 18.96 +/- 1.38 0.002% * 0.5930% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1625 (7.01, 2.56, 39.77 ppm): 5 chemical-shift based assignments, quality = 0.67, support = 0.0164, residual support = 0.0164: HE3 TRP 67 - HB3 PHE 13 9.60 +/- 1.14 76.850% * 27.4103% (0.82 0.02 0.02) = 81.872% kept HD2 HIS 99 - HB3 PHE 13 14.03 +/- 1.69 12.455% * 21.2289% (0.63 0.02 0.02) = 10.276% HZ2 TRP 50 - HB3 PHE 13 16.29 +/- 0.49 3.597% * 28.4656% (0.85 0.02 0.02) = 3.980% QE PHE 32 - HB3 PHE 13 14.58 +/- 1.55 6.361% * 14.7125% (0.44 0.02 0.02) = 3.637% HE ARG+ 90 - HB3 PHE 13 20.95 +/- 1.79 0.737% * 8.1828% (0.24 0.02 0.02) = 0.234% Distance limit 5.50 A violated in 20 structures by 4.10 A, eliminated. Peak unassigned. Peak 1626 (8.74, 2.56, 39.77 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 3.89, residual support = 39.5: O HN PHE 13 - HB3 PHE 13 3.00 +/- 0.55 98.041% * 98.3460% (0.90 3.89 39.55) = 99.995% kept HN LEU 82 - HB3 PHE 13 6.02 +/- 0.93 1.924% * 0.2669% (0.48 0.02 25.23) = 0.005% HN MET 10 - HB3 PHE 13 12.39 +/- 1.08 0.023% * 0.4757% (0.85 0.02 0.02) = 0.000% HN THR 64 - HB3 PHE 13 15.34 +/- 1.48 0.008% * 0.2458% (0.44 0.02 0.02) = 0.000% HN GLY 27 - HB3 PHE 13 19.03 +/- 1.76 0.002% * 0.5435% (0.97 0.02 0.02) = 0.000% HN LYS+ 56 - HB3 PHE 13 20.77 +/- 1.68 0.001% * 0.1221% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1627 (1.24, 2.56, 39.77 ppm): 3 chemical-shift based assignments, quality = 0.218, support = 3.86, residual support = 25.2: T QD1 LEU 82 - HB3 PHE 13 3.95 +/- 0.94 95.360% * 97.3414% (0.22 3.87 25.23) = 99.914% kept HB3 LEU 82 - HB3 PHE 13 6.82 +/- 0.95 4.634% * 1.7287% (0.75 0.02 25.23) = 0.086% HB3 LYS+ 56 - HB3 PHE 13 21.25 +/- 1.79 0.005% * 0.9299% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1628 (1.77, 2.56, 39.77 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 0.749, residual support = 25.2: HG LEU 82 - HB3 PHE 13 4.40 +/- 0.75 96.193% * 88.1430% (0.98 0.75 25.23) = 99.928% kept HB3 LYS+ 17 - HB3 PHE 13 8.76 +/- 1.04 2.928% * 1.7106% (0.71 0.02 0.02) = 0.059% HB3 LYS+ 20 - HB3 PHE 13 12.62 +/- 1.00 0.256% * 2.1127% (0.88 0.02 0.02) = 0.006% HB ILE 95 - HB3 PHE 13 11.98 +/- 0.69 0.271% * 1.0561% (0.44 0.02 0.02) = 0.003% HG LEU 42 - HB3 PHE 13 12.36 +/- 1.03 0.248% * 0.7271% (0.30 0.02 0.02) = 0.002% HG3 ARG+ 53 - HB3 PHE 13 20.17 +/- 1.47 0.013% * 2.1746% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB3 PHE 13 20.62 +/- 1.42 0.011% * 2.3091% (0.96 0.02 0.02) = 0.000% HB VAL 61 - HB3 PHE 13 16.57 +/- 1.82 0.042% * 0.5874% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 PHE 13 18.39 +/- 1.44 0.023% * 0.5245% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 53 - HB3 PHE 13 19.33 +/- 1.41 0.016% * 0.6550% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1629 (4.86, 4.35, 58.87 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 0.237, residual support = 11.8: HA ASP- 78 - HA ILE 14 3.41 +/- 0.36 99.988% * 98.2647% (0.91 0.24 11.77) = 100.000% kept HA TYR 97 - HA ILE 14 15.64 +/- 0.46 0.012% * 1.7353% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1630 (10.11, 4.35, 58.87 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 7.34, residual support = 70.4: O HN SER 15 - HA ILE 14 2.20 +/- 0.03 100.000% *100.0000% (0.95 7.34 70.36) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1631 (7.05, 1.74, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 3.47, residual support = 60.6: HN LYS+ 17 - HB ILE 14 3.15 +/- 0.17 99.974% * 99.2851% (0.81 3.47 60.61) = 100.000% kept QE PHE 32 - HB ILE 14 13.01 +/- 0.73 0.022% * 0.3609% (0.51 0.02 0.02) = 0.000% HD2 HIS 99 - HB ILE 14 19.33 +/- 1.48 0.002% * 0.2340% (0.33 0.02 0.02) = 0.000% HZ2 TRP 50 - HB ILE 14 19.71 +/- 0.60 0.002% * 0.1201% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1632 (7.26, 1.74, 38.95 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 7.65, residual support = 256.5: O HN ILE 14 - HB ILE 14 2.57 +/- 0.12 99.999% * 99.5571% (0.89 7.65 256.49) = 100.000% kept QD PHE 36 - HB ILE 14 21.35 +/- 0.72 0.000% * 0.1825% (0.62 0.02 0.02) = 0.000% HN SER 49 - HB ILE 14 23.06 +/- 0.71 0.000% * 0.2604% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1633 (2.10, 0.95, 59.67 ppm): 18 chemical-shift based assignments, quality = 0.624, support = 2.83, residual support = 27.0: HB2 GLU- 16 - QG2 ILE 14 2.00 +/- 0.13 57.425% * 87.0673% (0.67 3.06 29.12) = 92.606% kept O T HB ILE 85 - QG2 ILE 85 2.10 +/- 0.02 42.521% * 9.3884% (0.04 5.41 142.26) = 7.394% QB MET 10 - QG2 ILE 14 10.72 +/- 0.56 0.003% * 0.4033% (0.48 0.02 0.02) = 0.000% QB MET 10 - QG2 ILE 85 8.20 +/- 0.47 0.013% * 0.0677% (0.08 0.02 0.02) = 0.000% QB ARG+ 88 - QG2 ILE 85 7.03 +/- 0.56 0.034% * 0.0244% (0.03 0.02 0.02) = 0.000% HG2 MET 54 - QG2 ILE 14 12.49 +/- 0.74 0.001% * 0.3715% (0.44 0.02 0.02) = 0.000% T HB2 ASN 74 - QG2 ILE 14 12.37 +/- 0.57 0.001% * 0.1640% (0.19 0.02 0.02) = 0.000% HB3 MET 101 - QG2 ILE 14 14.97 +/- 1.86 0.001% * 0.2304% (0.27 0.02 0.02) = 0.000% HG2 MET 54 - QG2 ILE 85 14.22 +/- 0.93 0.000% * 0.0624% (0.07 0.02 0.02) = 0.000% HB3 PRO 37 - QG2 ILE 14 21.25 +/- 0.74 0.000% * 0.6332% (0.75 0.02 0.02) = 0.000% T HB ILE 85 - QG2 ILE 14 18.29 +/- 0.66 0.000% * 0.2066% (0.24 0.02 0.02) = 0.000% T HB2 ASN 74 - QG2 ILE 85 13.25 +/- 0.32 0.001% * 0.0275% (0.03 0.02 0.02) = 0.000% HB2 MET 1 - QG2 ILE 85 17.90 +/- 1.46 0.000% * 0.1391% (0.16 0.02 0.02) = 0.000% HB3 PRO 37 - QG2 ILE 85 18.15 +/- 0.64 0.000% * 0.1063% (0.13 0.02 0.02) = 0.000% HB2 MET 1 - QG2 ILE 14 27.14 +/- 3.10 0.000% * 0.8285% (0.98 0.02 0.02) = 0.000% QB ARG+ 88 - QG2 ILE 14 21.55 +/- 0.88 0.000% * 0.1451% (0.17 0.02 0.02) = 0.000% HB3 MET 101 - QG2 ILE 85 18.47 +/- 1.82 0.000% * 0.0387% (0.05 0.02 0.02) = 0.000% HB2 GLU- 16 - QG2 ILE 85 21.23 +/- 0.66 0.000% * 0.0956% (0.11 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1634 (2.22, 0.95, 59.67 ppm): 12 chemical-shift based assignments, quality = 0.0561, support = 3.97, residual support = 43.6: T HB3 GLN 8 - QG2 ILE 85 3.41 +/- 0.30 81.016% * 82.8350% (0.06 3.98 43.71) = 99.864% kept QG GLU- 77 - QG2 ILE 14 6.69 +/- 0.86 1.987% * 2.4812% (0.33 0.02 0.02) = 0.073% QG GLU- 6 - QG2 ILE 85 4.82 +/- 1.02 16.265% * 0.1885% (0.03 0.02 0.02) = 0.046% HB2 GLU- 77 - QG2 ILE 14 8.14 +/- 0.70 0.625% * 1.2739% (0.17 0.02 0.02) = 0.012% HB2 PRO 25 - QG2 ILE 14 12.34 +/- 0.85 0.042% * 6.0756% (0.82 0.02 0.02) = 0.004% HB2 MET 101 - QG2 ILE 14 14.78 +/- 1.91 0.025% * 1.6194% (0.22 0.02 0.02) = 0.001% HB2 PRO 25 - QG2 ILE 85 13.93 +/- 0.71 0.020% * 1.0204% (0.14 0.02 0.02) = 0.000% T HB3 GLN 8 - QG2 ILE 14 17.52 +/- 0.77 0.005% * 2.4812% (0.33 0.02 0.02) = 0.000% T QG GLU- 6 - QG2 ILE 14 19.11 +/- 0.79 0.003% * 1.1223% (0.15 0.02 0.02) = 0.000% QG GLU- 77 - QG2 ILE 85 17.14 +/- 0.49 0.006% * 0.4167% (0.06 0.02 0.02) = 0.000% HB2 MET 101 - QG2 ILE 85 18.09 +/- 1.51 0.004% * 0.2720% (0.04 0.02 0.02) = 0.000% HB2 GLU- 77 - QG2 ILE 85 18.94 +/- 0.29 0.003% * 0.2139% (0.03 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1635 (2.73, 0.95, 59.67 ppm): 10 chemical-shift based assignments, quality = 0.879, support = 2.96, residual support = 11.8: QB ASP- 78 - QG2 ILE 14 4.34 +/- 0.70 57.179% * 98.3572% (0.88 2.96 11.77) = 99.977% kept HB3 TYR 93 - QG2 ILE 85 4.65 +/- 0.23 41.935% * 0.0277% (0.04 0.02 19.11) = 0.021% HB2 ASN 100 - QG2 ILE 14 13.01 +/- 0.51 0.085% * 0.6196% (0.82 0.02 0.02) = 0.001% HB3 TYR 97 - QG2 ILE 14 14.50 +/- 0.57 0.048% * 0.3610% (0.48 0.02 0.02) = 0.000% HB3 TYR 97 - QG2 ILE 85 11.16 +/- 0.37 0.217% * 0.0606% (0.08 0.02 0.02) = 0.000% HB3 PHE 28 - QG2 ILE 85 10.06 +/- 0.61 0.439% * 0.0277% (0.04 0.02 0.02) = 0.000% HB3 PHE 28 - QG2 ILE 14 16.10 +/- 0.83 0.027% * 0.1651% (0.22 0.02 0.02) = 0.000% HB2 ASN 100 - QG2 ILE 85 15.05 +/- 0.77 0.036% * 0.1041% (0.14 0.02 0.02) = 0.000% HB3 TYR 93 - QG2 ILE 14 16.68 +/- 0.62 0.021% * 0.1651% (0.22 0.02 0.02) = 0.000% QB ASP- 78 - QG2 ILE 85 17.81 +/- 0.25 0.013% * 0.1117% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1636 (2.94, 0.95, 59.67 ppm): 16 chemical-shift based assignments, quality = 0.819, support = 4.81, residual support = 60.6: QE LYS+ 17 - QG2 ILE 14 3.41 +/- 0.43 98.317% * 97.6942% (0.82 4.81 60.61) = 99.999% kept HB3 PHE 9 - QG2 ILE 85 8.08 +/- 0.35 0.711% * 0.0773% (0.16 0.02 3.23) = 0.001% HE3 LYS+ 60 - QG2 ILE 14 11.80 +/- 1.20 0.076% * 0.2951% (0.59 0.02 0.02) = 0.000% HB2 ASP- 89 - QG2 ILE 85 9.02 +/- 0.85 0.394% * 0.0561% (0.11 0.02 0.02) = 0.000% HD3 ARG+ 88 - QG2 ILE 85 9.25 +/- 0.95 0.354% * 0.0279% (0.06 0.02 0.02) = 0.000% HB3 PHE 9 - QG2 ILE 14 14.52 +/- 0.93 0.020% * 0.4602% (0.93 0.02 0.02) = 0.000% QE LYS+ 55 - QG2 ILE 14 14.50 +/- 0.86 0.020% * 0.2951% (0.59 0.02 0.02) = 0.000% QB ASN 29 - QG2 ILE 14 15.17 +/- 0.80 0.015% * 0.1826% (0.37 0.02 0.02) = 0.000% QE LYS+ 17 - QG2 ILE 85 14.35 +/- 1.22 0.025% * 0.0683% (0.14 0.02 0.02) = 0.000% QB ASN 29 - QG2 ILE 85 13.74 +/- 0.50 0.029% * 0.0307% (0.06 0.02 0.02) = 0.000% HD3 ARG+ 48 - QG2 ILE 14 19.26 +/- 0.49 0.004% * 0.1826% (0.37 0.02 0.02) = 0.000% HD3 ARG+ 48 - QG2 ILE 85 14.93 +/- 0.42 0.019% * 0.0307% (0.06 0.02 0.02) = 0.000% HB2 ASP- 89 - QG2 ILE 14 22.87 +/- 0.84 0.001% * 0.3342% (0.67 0.02 0.02) = 0.000% QE LYS+ 55 - QG2 ILE 85 16.77 +/- 0.68 0.008% * 0.0496% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 60 - QG2 ILE 85 18.35 +/- 1.27 0.006% * 0.0496% (0.10 0.02 0.02) = 0.000% HD3 ARG+ 88 - QG2 ILE 14 23.58 +/- 1.16 0.001% * 0.1660% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1637 (4.12, 0.95, 59.67 ppm): 12 chemical-shift based assignments, quality = 0.971, support = 3.06, residual support = 29.1: HA GLU- 16 - QG2 ILE 14 3.72 +/- 0.09 89.639% * 96.7311% (0.97 3.06 29.12) = 99.939% kept QB SER 19 - QG2 ILE 14 5.48 +/- 0.34 9.280% * 0.5534% (0.85 0.02 0.02) = 0.059% HA ILE 95 - QG2 ILE 85 7.97 +/- 0.26 0.947% * 0.1013% (0.16 0.02 0.02) = 0.001% HA ILE 95 - QG2 ILE 14 15.04 +/- 0.35 0.021% * 0.6035% (0.93 0.02 0.02) = 0.000% HA LEU 26 - QG2 ILE 14 15.13 +/- 0.85 0.021% * 0.5534% (0.85 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 85 13.81 +/- 0.75 0.036% * 0.1069% (0.16 0.02 0.02) = 0.000% HA LEU 26 - QG2 ILE 85 15.37 +/- 0.52 0.018% * 0.0929% (0.14 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 14 21.96 +/- 0.76 0.002% * 0.6365% (0.98 0.02 0.02) = 0.000% HA GLU- 30 - QG2 ILE 85 14.86 +/- 0.55 0.023% * 0.0607% (0.09 0.02 0.02) = 0.000% HA GLU- 30 - QG2 ILE 14 20.24 +/- 0.86 0.004% * 0.3612% (0.55 0.02 0.02) = 0.000% QB SER 19 - QG2 ILE 85 18.86 +/- 0.52 0.005% * 0.0929% (0.14 0.02 0.02) = 0.000% HA GLU- 16 - QG2 ILE 85 21.92 +/- 0.56 0.002% * 0.1062% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1638 (4.54, 0.95, 59.67 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 3.05, residual support = 60.6: HA LYS+ 17 - QG2 ILE 14 3.85 +/- 0.25 99.993% * 99.8900% (0.75 3.05 60.61) = 100.000% kept HA LYS+ 17 - QG2 ILE 85 19.42 +/- 0.96 0.007% * 0.1100% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.74, 0.95, 59.67 ppm): 12 chemical-shift based assignments, quality = 0.159, support = 5.98, residual support = 142.3: O HA ILE 85 - QG2 ILE 85 2.25 +/- 0.09 99.962% * 92.1274% (0.16 5.98 142.26) = 100.000% kept HA LYS+ 20 - QG2 ILE 14 8.71 +/- 0.21 0.031% * 0.9255% (0.48 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 ILE 14 14.87 +/- 0.76 0.001% * 1.7553% (0.90 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 ILE 14 15.39 +/- 0.61 0.001% * 0.9255% (0.48 0.02 0.02) = 0.000% HA ILE 85 - QG2 ILE 14 17.70 +/- 0.76 0.000% * 1.8350% (0.95 0.02 0.02) = 0.000% HA HIS 99 - QG2 ILE 14 15.66 +/- 0.51 0.001% * 0.3330% (0.17 0.02 0.02) = 0.000% HA ALA 34 - QG2 ILE 14 20.53 +/- 0.81 0.000% * 1.2301% (0.63 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 ILE 85 14.99 +/- 0.64 0.001% * 0.1554% (0.08 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 ILE 85 18.36 +/- 0.60 0.000% * 0.2948% (0.15 0.02 0.02) = 0.000% HA HIS 99 - QG2 ILE 85 14.41 +/- 0.76 0.002% * 0.0559% (0.03 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 ILE 85 18.42 +/- 0.65 0.000% * 0.1554% (0.08 0.02 0.02) = 0.000% HA ALA 34 - QG2 ILE 85 19.42 +/- 0.61 0.000% * 0.2066% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1640 (7.05, 0.95, 59.67 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 10.0, residual support = 60.6: HN LYS+ 17 - QG2 ILE 14 1.93 +/- 0.13 99.994% * 99.6760% (0.82 10.00 60.61) = 100.000% kept QE PHE 32 - QG2 ILE 14 12.14 +/- 0.75 0.002% * 0.1256% (0.52 0.02 0.02) = 0.000% QE PHE 32 - QG2 ILE 85 11.32 +/- 0.51 0.003% * 0.0211% (0.09 0.02 0.02) = 0.000% HD2 HIS 99 - QG2 ILE 14 16.99 +/- 1.39 0.000% * 0.0814% (0.33 0.02 0.02) = 0.000% HZ2 TRP 50 - QG2 ILE 14 17.60 +/- 0.47 0.000% * 0.0418% (0.17 0.02 0.02) = 0.000% HD2 HIS 99 - QG2 ILE 85 16.28 +/- 1.47 0.000% * 0.0137% (0.06 0.02 0.02) = 0.000% HN LYS+ 17 - QG2 ILE 85 19.16 +/- 0.61 0.000% * 0.0335% (0.14 0.02 0.02) = 0.000% HZ2 TRP 50 - QG2 ILE 85 15.08 +/- 0.37 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1641 (7.28, 0.95, 59.67 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 7.1, residual support = 256.5: HN ILE 14 - QG2 ILE 14 3.72 +/- 0.07 99.871% * 98.9639% (0.48 7.10 256.49) = 100.000% kept QD PHE 36 - QG2 ILE 85 12.53 +/- 0.50 0.070% * 0.0954% (0.16 0.02 0.02) = 0.000% QD PHE 36 - QG2 ILE 14 19.20 +/- 0.70 0.005% * 0.5680% (0.97 0.02 0.02) = 0.000% HN SER 49 - QG2 ILE 85 13.96 +/- 0.41 0.037% * 0.0469% (0.08 0.02 0.02) = 0.000% HN SER 49 - QG2 ILE 14 20.62 +/- 0.42 0.003% * 0.2790% (0.48 0.02 0.02) = 0.000% HN ILE 14 - QG2 ILE 85 16.47 +/- 0.54 0.014% * 0.0469% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1642 (8.02, 0.95, 59.67 ppm): 16 chemical-shift based assignments, quality = 0.403, support = 5.3, residual support = 31.2: HN SER 18 - QG2 ILE 14 3.35 +/- 0.16 91.555% * 96.2505% (0.40 5.30 31.21) = 99.996% kept HN ASP- 87 - QG2 ILE 85 5.08 +/- 0.31 8.169% * 0.0413% (0.05 0.02 0.02) = 0.004% HN ASP- 44 - QG2 ILE 85 10.13 +/- 0.32 0.127% * 0.1370% (0.15 0.02 0.02) = 0.000% HN LEU 26 - QG2 ILE 14 13.93 +/- 0.86 0.019% * 0.8155% (0.90 0.02 0.02) = 0.000% HN PHE 28 - QG2 ILE 14 15.52 +/- 0.84 0.010% * 0.5001% (0.55 0.02 0.02) = 0.000% HD21 ASN 69 - QG2 ILE 14 15.70 +/- 0.47 0.009% * 0.4300% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QG2 ILE 14 17.56 +/- 0.50 0.005% * 0.8155% (0.90 0.02 0.02) = 0.000% HN PHE 28 - QG2 ILE 85 12.62 +/- 0.54 0.034% * 0.0840% (0.09 0.02 0.02) = 0.000% HN LEU 26 - QG2 ILE 85 15.63 +/- 0.58 0.009% * 0.1370% (0.15 0.02 0.02) = 0.000% HN THR 4 - QG2 ILE 85 12.04 +/- 0.80 0.047% * 0.0260% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QG2 ILE 14 19.04 +/- 0.79 0.003% * 0.1967% (0.22 0.02 0.02) = 0.000% HN ASP- 87 - QG2 ILE 14 21.52 +/- 0.83 0.001% * 0.2456% (0.27 0.02 0.02) = 0.000% HN SER 18 - QG2 ILE 85 17.92 +/- 0.55 0.004% * 0.0610% (0.07 0.02 0.02) = 0.000% HD21 ASN 69 - QG2 ILE 85 18.74 +/- 0.74 0.003% * 0.0722% (0.08 0.02 0.02) = 0.000% HN ALA 34 - QG2 ILE 85 17.90 +/- 0.64 0.004% * 0.0330% (0.04 0.02 0.02) = 0.000% HN THR 4 - QG2 ILE 14 25.80 +/- 1.95 0.000% * 0.1547% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.91, 0.95, 59.67 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 7.38, residual support = 29.1: HN GLU- 16 - QG2 ILE 14 1.82 +/- 0.09 99.987% * 99.3671% (0.97 7.38 29.12) = 100.000% kept HN LEU 63 - QG2 ILE 14 8.95 +/- 0.68 0.009% * 0.2268% (0.82 0.02 0.02) = 0.000% HN VAL 65 - QG2 ILE 14 12.84 +/- 0.54 0.001% * 0.1647% (0.59 0.02 0.02) = 0.000% HN ASP- 41 - QG2 ILE 85 10.74 +/- 0.48 0.003% * 0.0188% (0.07 0.02 0.02) = 0.000% HN ASP- 41 - QG2 ILE 14 17.30 +/- 0.64 0.000% * 0.1117% (0.40 0.02 0.02) = 0.000% HN LEU 63 - QG2 ILE 85 15.96 +/- 0.47 0.000% * 0.0381% (0.14 0.02 0.02) = 0.000% HN GLU- 16 - QG2 ILE 85 20.41 +/- 0.41 0.000% * 0.0452% (0.16 0.02 0.02) = 0.000% HN VAL 65 - QG2 ILE 85 19.36 +/- 0.43 0.000% * 0.0277% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1644 (10.13, 0.95, 59.67 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 7.94, residual support = 70.4: HN SER 15 - QG2 ILE 14 2.97 +/- 0.33 99.998% * 99.9577% (0.19 7.94 70.36) = 100.000% kept HN SER 15 - QG2 ILE 85 19.35 +/- 0.35 0.002% * 0.0423% (0.03 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1645 (0.29, 1.33, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.132, support = 0.0152, residual support = 0.0152: QG1 VAL 7 - HG LEU 63 11.78 +/- 1.29 91.880% * 21.7743% (0.17 0.02 0.02) = 75.900% kept QG1 VAL 7 - HG12 ILE 14 18.15 +/- 1.14 8.120% * 78.2257% (0.62 0.02 0.02) = 24.100% Distance limit 5.50 A violated in 20 structures by 6.28 A, eliminated. Peak unassigned. Peak 1646 (0.54, 1.33, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.141, support = 5.81, residual support = 163.9: O QD2 LEU 63 - HG LEU 63 2.12 +/- 0.01 99.358% * 96.1912% (0.14 5.81 163.93) = 99.997% kept QD2 LEU 22 - HG12 ILE 14 6.08 +/- 0.86 0.238% * 0.7706% (0.33 0.02 0.02) = 0.002% QD2 LEU 22 - HG LEU 63 5.52 +/- 0.60 0.400% * 0.2145% (0.09 0.02 47.57) = 0.001% QD2 LEU 63 - HG12 ILE 14 12.47 +/- 0.86 0.003% * 1.1886% (0.51 0.02 0.02) = 0.000% QG2 ILE 95 - HG12 ILE 14 14.64 +/- 0.92 0.001% * 1.2790% (0.55 0.02 0.02) = 0.000% QG2 ILE 95 - HG LEU 63 13.77 +/- 0.49 0.001% * 0.3560% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1647 (7.26, 1.33, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.54, residual support = 256.5: HN ILE 14 - HG12 ILE 14 4.19 +/- 0.44 99.431% * 99.2552% (0.89 6.54 256.49) = 100.000% kept HN ILE 14 - HG LEU 63 11.08 +/- 0.45 0.355% * 0.0845% (0.25 0.02 0.02) = 0.000% QD PHE 36 - HG LEU 63 12.66 +/- 0.96 0.162% * 0.0592% (0.17 0.02 0.02) = 0.000% HN SER 49 - HG LEU 63 15.70 +/- 0.80 0.043% * 0.0845% (0.25 0.02 0.02) = 0.000% QD PHE 36 - HG12 ILE 14 22.13 +/- 1.10 0.005% * 0.2128% (0.62 0.02 0.02) = 0.000% HN SER 49 - HG12 ILE 14 24.82 +/- 0.85 0.003% * 0.3037% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.87, 1.33, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.0469, support = 6.11, residual support = 163.3: HN LEU 63 - HG LEU 63 4.07 +/- 0.38 91.367% * 84.6790% (0.05 6.13 163.93) = 99.620% kept HN GLY 79 - HG12 ILE 14 7.17 +/- 0.65 3.965% * 5.5545% (0.95 0.02 1.44) = 0.284% HN PHE 62 - HG LEU 63 6.78 +/- 0.68 4.299% * 1.5738% (0.27 0.02 20.44) = 0.087% HN PHE 62 - HG12 ILE 14 13.89 +/- 1.06 0.071% * 5.6541% (0.96 0.02 0.02) = 0.005% HN LEU 63 - HG12 ILE 14 11.16 +/- 0.97 0.275% * 0.9924% (0.17 0.02 0.02) = 0.004% HN GLY 79 - HG LEU 63 16.57 +/- 0.48 0.023% * 1.5461% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1649 (7.26, 1.10, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 7.1, residual support = 256.5: HN ILE 14 - HG13 ILE 14 3.62 +/- 0.57 99.995% * 99.5229% (0.89 7.10 256.49) = 100.000% kept QD PHE 36 - HG13 ILE 14 21.89 +/- 0.85 0.003% * 0.1966% (0.62 0.02 0.02) = 0.000% HN SER 49 - HG13 ILE 14 24.15 +/- 0.77 0.001% * 0.2805% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1650 (2.73, 0.82, 53.52 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 2.96, residual support = 11.8: QB ASP- 78 - QD1 ILE 14 3.55 +/- 0.57 99.789% * 98.6847% (0.88 2.96 11.77) = 99.999% kept HB2 ASN 100 - QD1 ILE 14 11.83 +/- 0.42 0.099% * 0.6216% (0.82 0.02 0.02) = 0.001% HB3 TYR 97 - QD1 ILE 14 12.31 +/- 0.49 0.081% * 0.3623% (0.48 0.02 0.02) = 0.000% HB3 PHE 28 - QD1 ILE 14 16.07 +/- 0.59 0.016% * 0.1657% (0.22 0.02 0.02) = 0.000% HB3 TYR 93 - QD1 ILE 14 16.27 +/- 0.46 0.015% * 0.1657% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1651 (2.97, 0.82, 53.52 ppm): 9 chemical-shift based assignments, quality = 0.194, support = 2.31, residual support = 60.6: QE LYS+ 17 - QD1 ILE 14 4.08 +/- 0.20 97.277% * 85.5538% (0.19 2.31 60.61) = 99.930% kept QE LYS+ 11 - QD1 ILE 14 8.55 +/- 0.58 1.237% * 2.7170% (0.71 0.02 0.02) = 0.040% QE LYS+ 72 - QD1 ILE 14 9.20 +/- 0.41 0.788% * 2.4205% (0.63 0.02 0.02) = 0.023% QE LYS+ 20 - QD1 ILE 14 10.28 +/- 1.21 0.527% * 0.6553% (0.17 0.02 0.02) = 0.004% HE3 LYS+ 60 - QD1 ILE 14 12.56 +/- 1.12 0.132% * 1.4043% (0.37 0.02 0.02) = 0.002% QE LYS+ 55 - QD1 ILE 14 16.28 +/- 0.60 0.026% * 1.4043% (0.37 0.02 0.02) = 0.000% HD3 ARG+ 48 - QD1 ILE 14 20.03 +/- 0.32 0.007% * 2.2694% (0.59 0.02 0.02) = 0.000% HD3 ARG+ 88 - QD1 ILE 14 23.48 +/- 0.99 0.003% * 2.4205% (0.63 0.02 0.02) = 0.000% HB2 ASP- 89 - QD1 ILE 14 23.15 +/- 0.62 0.003% * 1.1549% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1652 (4.79, 0.82, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 0.0198, residual support = 0.0198: HA TYR 81 - QD1 ILE 14 6.61 +/- 0.25 98.560% * 48.3770% (0.75 0.02 0.02) = 99.011% kept HA THR 64 - QD1 ILE 14 13.73 +/- 0.29 1.241% * 35.8386% (0.55 0.02 0.02) = 0.923% HA TRP 50 - QD1 ILE 14 18.61 +/- 0.25 0.199% * 15.7844% (0.24 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 20 structures by 1.11 A, eliminated. Peak unassigned. Peak 1653 (7.05, 0.82, 53.52 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 6.5, residual support = 60.6: HN LYS+ 17 - QD1 ILE 14 4.68 +/- 0.08 99.638% * 99.6172% (0.82 6.50 60.61) = 99.999% kept QE PHE 32 - QD1 ILE 14 12.99 +/- 0.46 0.223% * 0.1932% (0.52 0.02 0.02) = 0.000% HD2 HIS 99 - QD1 ILE 14 15.11 +/- 1.37 0.110% * 0.1253% (0.33 0.02 0.02) = 0.000% HZ2 TRP 50 - QD1 ILE 14 18.16 +/- 0.26 0.029% * 0.0643% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1654 (7.28, 0.82, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.477, support = 8.19, residual support = 256.5: HN ILE 14 - QD1 ILE 14 3.84 +/- 0.33 99.991% * 99.2641% (0.48 8.19 256.49) = 100.000% kept QD PHE 36 - QD1 ILE 14 19.88 +/- 0.44 0.006% * 0.4935% (0.97 0.02 0.02) = 0.000% HN SER 49 - QD1 ILE 14 21.31 +/- 0.28 0.004% * 0.2424% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.73, 0.82, 53.52 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 5.08, residual support = 38.4: HN PHE 13 - QD1 ILE 14 4.76 +/- 0.15 54.053% * 98.5346% (0.90 5.08 38.47) = 99.924% kept HN ASP- 78 - QD1 ILE 14 4.96 +/- 0.39 42.625% * 0.0648% (0.15 0.02 11.77) = 0.052% HN LEU 82 - QD1 ILE 14 7.75 +/- 0.40 2.995% * 0.3876% (0.90 0.02 0.02) = 0.022% HN MET 10 - QD1 ILE 14 11.67 +/- 0.53 0.253% * 0.4052% (0.95 0.02 0.02) = 0.002% HN GLY 27 - QD1 ILE 14 15.23 +/- 0.57 0.051% * 0.3362% (0.78 0.02 0.02) = 0.000% HN LYS+ 56 - QD1 ILE 14 17.18 +/- 0.42 0.024% * 0.2716% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1656 (8.87, 0.82, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 1.44, residual support = 1.44: HN GLY 79 - QD1 ILE 14 4.59 +/- 0.39 99.136% * 98.3620% (0.96 1.44 1.44) = 99.995% kept HN PHE 62 - QD1 ILE 14 13.20 +/- 0.39 0.200% * 1.3934% (0.98 0.02 0.02) = 0.003% HN LEU 63 - QD1 ILE 14 10.81 +/- 0.32 0.664% * 0.2446% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1657 (10.12, 0.82, 53.52 ppm): 1 chemical-shift based assignment, quality = 0.595, support = 7.34, residual support = 70.4: HN SER 15 - QD1 ILE 14 3.39 +/- 0.40 100.000% *100.0000% (0.59 7.34 70.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1658 (1.88, 3.84, 59.27 ppm): 6 chemical-shift based assignments, quality = 0.308, support = 3.23, residual support = 51.3: HB VAL 71 - HA GLU- 68 2.56 +/- 1.06 89.082% * 91.3898% (0.31 3.24 51.36) = 99.795% kept QB PHE 70 - HA GLU- 68 5.06 +/- 0.27 10.760% * 1.5280% (0.84 0.02 11.83) = 0.202% HB2 LYS+ 17 - HA GLU- 68 9.79 +/- 0.45 0.122% * 1.7655% (0.97 0.02 0.02) = 0.003% QB LYS+ 80 - HA GLU- 68 12.14 +/- 0.39 0.034% * 1.7931% (0.98 0.02 0.02) = 0.001% HB VAL 7 - HA GLU- 68 20.00 +/- 0.70 0.002% * 1.7305% (0.95 0.02 0.02) = 0.000% HB3 GLU- 59 - HA GLU- 68 23.05 +/- 0.71 0.001% * 1.7931% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1659 (0.73, 3.84, 59.27 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 6.21, residual support = 51.4: T QG2 VAL 71 - HA GLU- 68 2.97 +/- 0.37 99.889% * 98.5306% (0.49 6.21 51.36) = 100.000% kept QG1 VAL 61 - HA GLU- 68 11.60 +/- 0.34 0.036% * 0.5223% (0.80 0.02 0.02) = 0.000% QG1 ILE 96 - HA GLU- 68 10.67 +/- 0.31 0.057% * 0.3175% (0.49 0.02 0.02) = 0.000% QD1 LEU 43 - HA GLU- 68 12.95 +/- 0.60 0.017% * 0.6295% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.29, 3.84, 59.27 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 0.02, residual support = 0.02: QG1 VAL 7 - HA GLU- 68 18.02 +/- 0.72 100.000% *100.0000% (0.65 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.52 A, eliminated. Peak unassigned. Peak 1661 (2.39, 3.84, 59.27 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 4.52, residual support = 53.4: O T HG3 GLU- 68 - HA GLU- 68 3.73 +/- 0.12 99.985% * 97.4207% (0.38 4.52 53.40) = 100.000% kept HB2 GLN 8 - HA GLU- 68 20.07 +/- 0.81 0.004% * 1.1468% (1.00 0.02 0.02) = 0.000% HE3 LYS+ 56 - HA GLU- 68 17.96 +/- 1.00 0.009% * 0.4725% (0.41 0.02 0.02) = 0.000% HB3 ASP- 89 - HA GLU- 68 21.94 +/- 0.58 0.002% * 0.9600% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1662 (7.43, 3.84, 59.27 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 4.61, residual support = 51.4: HN VAL 71 - HA GLU- 68 3.23 +/- 0.09 99.936% * 99.1186% (0.49 4.61 51.36) = 100.000% kept HD21 ASN 75 - HA GLU- 68 11.34 +/- 0.81 0.063% * 0.7067% (0.80 0.02 0.02) = 0.000% HE21 GLN 8 - HA GLU- 68 20.91 +/- 0.59 0.001% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1663 (7.70, 3.84, 59.27 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 7.17, residual support = 32.9: HN LYS+ 72 - HA GLU- 68 3.96 +/- 0.14 100.000% *100.0000% (0.38 7.17 32.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1664 (9.42, 3.84, 59.27 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.38, residual support = 53.4: O HN GLU- 68 - HA GLU- 68 2.82 +/- 0.02 99.996% * 99.5581% (0.73 5.38 53.40) = 100.000% kept HN TYR 97 - HA GLU- 68 15.43 +/- 0.34 0.004% * 0.4419% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (0.92, 4.13, 59.15 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD2 LEU 82 - HA GLU- 16 10.95 +/- 0.47 70.839% * 7.3046% (0.13 0.02 0.02) = 42.217% T QD1 LEU 26 - HA GLU- 16 15.72 +/- 0.65 8.373% * 49.8247% (0.89 0.02 0.02) = 34.036% QG2 VAL 52 - HA GLU- 16 14.05 +/- 0.40 15.994% * 15.0069% (0.27 0.02 0.02) = 19.582% QD2 LEU 26 - HA GLU- 16 17.67 +/- 0.71 4.154% * 9.4526% (0.17 0.02 0.02) = 3.204% HB3 ARG+ 48 - HA GLU- 16 24.07 +/- 0.64 0.640% * 18.4111% (0.33 0.02 0.02) = 0.962% Peak unassigned. Peak 1666 (7.05, 4.13, 59.15 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 7.14, residual support = 73.0: O HN LYS+ 17 - HA GLU- 16 3.47 +/- 0.03 99.987% * 99.6516% (0.81 7.14 72.96) = 100.000% kept QE PHE 32 - HA GLU- 16 16.38 +/- 0.69 0.009% * 0.1759% (0.51 0.02 0.02) = 0.000% HD2 HIS 99 - HA GLU- 16 22.39 +/- 1.77 0.002% * 0.1140% (0.33 0.02 0.02) = 0.000% HZ2 TRP 50 - HA GLU- 16 20.83 +/- 0.75 0.002% * 0.0585% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1667 (8.91, 4.13, 59.15 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 5.17, residual support = 90.4: O HN GLU- 16 - HA GLU- 16 2.83 +/- 0.02 99.972% * 99.2827% (0.96 5.17 90.44) = 100.000% kept HN LEU 63 - HA GLU- 16 11.73 +/- 0.62 0.021% * 0.3234% (0.81 0.02 0.02) = 0.000% HN VAL 65 - HA GLU- 16 14.11 +/- 0.59 0.007% * 0.2348% (0.59 0.02 0.02) = 0.000% HN ASP- 41 - HA GLU- 16 21.83 +/- 0.63 0.000% * 0.1592% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.90, 2.09, 30.10 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 0.0152, residual support = 0.0152: QD1 LEU 26 - HB2 GLU- 16 14.24 +/- 0.84 61.821% * 53.9233% (0.90 0.02 0.02) = 75.803% kept QD2 LEU 26 - HB2 GLU- 16 16.22 +/- 0.91 28.285% * 33.0716% (0.55 0.02 0.02) = 21.271% QD1 ILE 85 - HB2 GLU- 16 19.44 +/- 0.84 9.894% * 13.0051% (0.22 0.02 0.02) = 2.926% Distance limit 5.50 A violated in 20 structures by 8.74 A, eliminated. Peak unassigned. Peak 1669 (0.92, 1.92, 30.10 ppm): 5 chemical-shift based assignments, quality = 0.488, support = 0.0108, residual support = 0.0108: QD1 LEU 26 - HB3 GLU- 16 14.54 +/- 0.99 17.356% * 49.8247% (0.90 0.02 0.02) = 53.960% kept QD2 LEU 82 - HB3 GLU- 16 11.77 +/- 0.46 59.417% * 7.3046% (0.13 0.02 0.02) = 27.083% QG2 VAL 52 - HB3 GLU- 16 14.92 +/- 0.52 14.303% * 15.0069% (0.27 0.02 0.02) = 13.394% QD2 LEU 26 - HB3 GLU- 16 16.40 +/- 1.05 8.388% * 9.4526% (0.17 0.02 0.02) = 4.947% HB3 ARG+ 48 - HB3 GLU- 16 25.84 +/- 0.60 0.537% * 18.4111% (0.33 0.02 0.02) = 0.617% Distance limit 5.50 A violated in 20 structures by 9.04 A, eliminated. Peak unassigned. Peak 1670 (4.76, 1.92, 30.10 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 0.0182, residual support = 0.0182: HA THR 64 - HB3 GLU- 16 13.34 +/- 0.85 83.587% * 51.2946% (0.85 0.02 0.02) = 90.978% kept HA LYS+ 55 - HB3 GLU- 16 17.96 +/- 1.15 14.107% * 26.5117% (0.44 0.02 0.02) = 7.936% HA ILE 85 - HB3 GLU- 16 24.34 +/- 0.97 2.306% * 22.1937% (0.37 0.02 0.02) = 1.086% Distance limit 5.50 A violated in 20 structures by 7.84 A, eliminated. Peak unassigned. Peak 1671 (7.05, 1.92, 30.10 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 7.14, residual support = 73.0: HN LYS+ 17 - HB3 GLU- 16 4.10 +/- 0.16 99.962% * 99.6516% (0.82 7.14 72.96) = 100.000% kept QE PHE 32 - HB3 GLU- 16 15.98 +/- 1.04 0.031% * 0.1759% (0.52 0.02 0.02) = 0.000% HD2 HIS 99 - HB3 GLU- 16 23.56 +/- 1.72 0.003% * 0.1140% (0.33 0.02 0.02) = 0.000% HZ2 TRP 50 - HB3 GLU- 16 22.72 +/- 0.67 0.004% * 0.0585% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1673 (7.05, 2.09, 30.10 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 8.26, residual support = 73.0: HN LYS+ 17 - HB2 GLU- 16 3.30 +/- 0.13 99.988% * 99.6986% (0.82 8.26 72.96) = 100.000% kept QE PHE 32 - HB2 GLU- 16 15.65 +/- 0.86 0.009% * 0.1521% (0.52 0.02 0.02) = 0.000% HD2 HIS 99 - HB2 GLU- 16 22.09 +/- 1.70 0.001% * 0.0986% (0.33 0.02 0.02) = 0.000% HZ2 TRP 50 - HB2 GLU- 16 22.17 +/- 0.58 0.001% * 0.0506% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.91, 2.09, 30.10 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 5.17, residual support = 90.4: O HN GLU- 16 - HB2 GLU- 16 2.32 +/- 0.12 99.991% * 99.2827% (0.97 5.17 90.44) = 100.000% kept HN LEU 63 - HB2 GLU- 16 11.56 +/- 0.77 0.008% * 0.3234% (0.82 0.02 0.02) = 0.000% HN VAL 65 - HB2 GLU- 16 15.47 +/- 0.59 0.001% * 0.2348% (0.59 0.02 0.02) = 0.000% HN ASP- 41 - HB2 GLU- 16 22.03 +/- 0.75 0.000% * 0.1592% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1675 (8.91, 1.92, 30.10 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 5.17, residual support = 90.4: O HN GLU- 16 - HB3 GLU- 16 3.52 +/- 0.07 99.891% * 99.2827% (0.97 5.17 90.44) = 100.000% kept HN LEU 63 - HB3 GLU- 16 11.64 +/- 0.97 0.089% * 0.3234% (0.82 0.02 0.02) = 0.000% HN VAL 65 - HB3 GLU- 16 14.96 +/- 0.76 0.018% * 0.2348% (0.59 0.02 0.02) = 0.000% HN ASP- 41 - HB3 GLU- 16 22.44 +/- 0.93 0.002% * 0.1592% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1676 (0.92, 2.28, 36.04 ppm): 15 chemical-shift based assignments, quality = 0.00663, support = 1.67, residual support = 7.54: QD2 LEU 26 - QG GLU- 59 3.42 +/- 0.31 81.473% * 12.4256% (0.01 3.29 14.91) = 50.601% kept QD1 LEU 26 - QG GLU- 59 4.80 +/- 0.38 14.338% * 68.5531% (0.07 3.45 14.91) = 49.131% QG2 VAL 52 - HB VAL 40 5.72 +/- 0.54 3.925% * 1.2615% (0.22 0.02 1.53) = 0.248% T QD1 LEU 26 - HB VAL 40 12.79 +/- 0.81 0.033% * 4.1883% (0.73 0.02 0.02) = 0.007% T QD1 LEU 26 - QG GLU- 16 14.06 +/- 1.12 0.022% * 5.1271% (0.89 0.02 0.02) = 0.006% QD2 LEU 82 - QG GLU- 16 10.40 +/- 0.43 0.109% * 0.7517% (0.13 0.02 0.02) = 0.004% QG2 VAL 52 - QG GLU- 16 14.02 +/- 0.57 0.019% * 1.5443% (0.27 0.02 0.02) = 0.001% QD2 LEU 26 - HB VAL 40 13.98 +/- 1.11 0.023% * 0.7946% (0.14 0.02 0.02) = 0.001% QD2 LEU 82 - HB VAL 40 12.97 +/- 0.63 0.029% * 0.6140% (0.11 0.02 0.02) = 0.001% QD2 LEU 26 - QG GLU- 16 15.78 +/- 1.19 0.010% * 0.9727% (0.17 0.02 0.02) = 0.001% HB3 ARG+ 48 - HB VAL 40 16.73 +/- 0.45 0.006% * 1.5477% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 48 - QG GLU- 16 23.18 +/- 0.67 0.001% * 1.8946% (0.33 0.02 0.02) = 0.000% QG2 VAL 52 - QG GLU- 59 16.77 +/- 0.38 0.006% * 0.1198% (0.02 0.02 0.02) = 0.000% QD2 LEU 82 - QG GLU- 59 17.69 +/- 0.81 0.005% * 0.0583% (0.01 0.02 0.02) = 0.000% HB3 ARG+ 48 - QG GLU- 59 30.26 +/- 0.79 0.000% * 0.1470% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1677 (7.05, 2.28, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.806, support = 7.75, residual support = 72.9: HN LYS+ 17 - QG GLU- 16 4.18 +/- 0.43 74.157% * 99.1664% (0.81 7.75 72.96) = 99.955% kept QE PHE 32 - HB VAL 40 5.45 +/- 1.34 25.234% * 0.1316% (0.41 0.02 3.97) = 0.045% QE PHE 32 - QG GLU- 59 9.99 +/- 0.57 0.515% * 0.0125% (0.04 0.02 0.02) = 0.000% QE PHE 32 - QG GLU- 16 15.43 +/- 1.09 0.031% * 0.1611% (0.51 0.02 0.02) = 0.000% HN LYS+ 17 - HB VAL 40 18.63 +/- 0.51 0.010% * 0.2090% (0.66 0.02 0.02) = 0.000% HD2 HIS 99 - QG GLU- 16 19.83 +/- 1.67 0.009% * 0.1045% (0.33 0.02 0.02) = 0.000% HZ2 TRP 50 - HB VAL 40 16.73 +/- 0.25 0.021% * 0.0438% (0.14 0.02 0.02) = 0.000% HZ2 TRP 50 - QG GLU- 16 20.27 +/- 0.70 0.007% * 0.0536% (0.17 0.02 0.02) = 0.000% HN LYS+ 17 - QG GLU- 59 17.99 +/- 1.25 0.015% * 0.0198% (0.06 0.02 0.02) = 0.000% HD2 HIS 99 - HB VAL 40 28.06 +/- 1.50 0.001% * 0.0853% (0.27 0.02 0.02) = 0.000% HD2 HIS 99 - QG GLU- 59 31.83 +/- 1.74 0.000% * 0.0081% (0.03 0.02 0.02) = 0.000% HZ2 TRP 50 - QG GLU- 59 29.00 +/- 0.63 0.001% * 0.0042% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1678 (8.91, 2.28, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 5.75, residual support = 90.4: HN GLU- 16 - QG GLU- 16 2.60 +/- 0.31 89.433% * 98.4806% (0.96 5.75 90.44) = 99.986% kept HN ASP- 41 - HB VAL 40 4.12 +/- 0.44 10.478% * 0.1161% (0.32 0.02 33.10) = 0.014% HN LEU 63 - HB VAL 40 10.15 +/- 0.34 0.029% * 0.2358% (0.66 0.02 0.02) = 0.000% HN LEU 63 - QG GLU- 16 11.83 +/- 1.08 0.022% * 0.2886% (0.81 0.02 0.02) = 0.000% HN VAL 65 - HB VAL 40 10.41 +/- 0.84 0.024% * 0.1712% (0.48 0.02 0.02) = 0.000% HN VAL 65 - QG GLU- 16 14.74 +/- 0.88 0.004% * 0.2096% (0.59 0.02 0.02) = 0.000% HN LEU 63 - QG GLU- 59 13.30 +/- 0.71 0.006% * 0.0224% (0.06 0.02 0.02) = 0.000% HN GLU- 16 - HB VAL 40 20.97 +/- 0.49 0.000% * 0.2798% (0.78 0.02 0.02) = 0.000% HN ASP- 41 - QG GLU- 16 21.00 +/- 0.77 0.000% * 0.1421% (0.40 0.02 0.02) = 0.000% HN GLU- 16 - QG GLU- 59 19.29 +/- 1.43 0.001% * 0.0266% (0.07 0.02 0.02) = 0.000% HN VAL 65 - QG GLU- 59 18.15 +/- 0.58 0.001% * 0.0163% (0.05 0.02 0.02) = 0.000% HN ASP- 41 - QG GLU- 59 19.76 +/- 0.46 0.001% * 0.0110% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1682 (3.50, 3.99, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 22.1: O T QB SER 15 - HA SER 15 2.51 +/- 0.08 99.825% * 96.5319% (0.87 2.00 22.07) = 99.998% kept HA LEU 76 - HA SER 15 7.61 +/- 0.60 0.168% * 1.0273% (0.92 0.02 0.02) = 0.002% HA GLU- 23 - HA SER 15 12.45 +/- 0.34 0.007% * 1.0908% (0.98 0.02 0.02) = 0.000% QB SER 49 - HA SER 15 18.88 +/- 0.55 0.001% * 0.7199% (0.65 0.02 0.02) = 0.000% HD3 PRO 37 - HA SER 15 28.05 +/- 0.43 0.000% * 0.6300% (0.57 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1683 (3.51, 3.51, 62.90 ppm): 1 diagonal assignment: * QB SER 15 - QB SER 15 (1.00) kept Peak 1684 (7.05, 3.51, 62.90 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 6.84, residual support = 23.2: HN LYS+ 17 - QB SER 15 4.58 +/- 0.10 99.855% * 99.6363% (0.84 6.84 23.18) = 100.000% kept QE PHE 32 - QB SER 15 16.04 +/- 0.26 0.054% * 0.1836% (0.53 0.02 0.02) = 0.000% HD2 HIS 99 - QB SER 15 16.62 +/- 1.74 0.054% * 0.1190% (0.34 0.02 0.02) = 0.000% HZ2 TRP 50 - QB SER 15 17.29 +/- 0.94 0.037% * 0.0611% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1685 (7.23, 3.51, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1686 (10.13, 3.51, 62.90 ppm): 1 chemical-shift based assignment, quality = 0.175, support = 4.52, residual support = 22.1: O HN SER 15 - QB SER 15 2.19 +/- 0.19 100.000% *100.0000% (0.18 4.52 22.07) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1687 (4.30, 3.99, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.264, support = 0.0155, residual support = 0.0155: HA PRO 12 - HA SER 15 9.94 +/- 0.25 83.449% * 11.6058% (0.34 0.02 0.02) = 77.468% kept HA ASP- 73 - HA SER 15 13.14 +/- 0.65 15.889% * 16.5612% (0.49 0.02 0.02) = 21.047% HA PHE 28 - HA SER 15 23.22 +/- 0.34 0.517% * 30.5136% (0.90 0.02 0.02) = 1.261% HA ALA 2 - HA SER 15 33.42 +/- 2.29 0.064% * 32.8354% (0.97 0.02 0.02) = 0.169% HB THR 4 - HA SER 15 32.62 +/- 3.05 0.081% * 8.4839% (0.25 0.02 0.02) = 0.055% Distance limit 5.50 A violated in 20 structures by 4.44 A, eliminated. Peak unassigned. Peak 1688 (4.78, 3.99, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.211, support = 0.0124, residual support = 0.0124: HA TYR 81 - HA SER 15 10.38 +/- 0.42 81.858% * 26.5027% (0.34 0.02 0.02) = 61.935% kept HA THR 64 - HA SER 15 13.44 +/- 0.42 18.142% * 73.4973% (0.95 0.02 0.02) = 38.065% Distance limit 5.50 A violated in 20 structures by 4.88 A, eliminated. Peak unassigned. Peak 1689 (7.06, 3.99, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.47, residual support = 23.2: HN LYS+ 17 - HA SER 15 3.78 +/- 0.08 99.982% * 99.9425% (0.98 5.47 23.18) = 100.000% kept QE PHE 32 - HA SER 15 16.01 +/- 0.35 0.018% * 0.0575% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1690 (7.22, 3.99, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1691 (8.70, 3.99, 62.90 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.97, residual support = 13.6: HN ASP- 78 - HA SER 15 3.93 +/- 0.39 98.132% * 97.6524% (0.95 1.97 13.56) = 99.996% kept HN PHE 13 - HA SER 15 8.12 +/- 0.37 1.628% * 0.1415% (0.14 0.02 0.02) = 0.002% HN LEU 82 - HA SER 15 11.30 +/- 0.39 0.204% * 0.5090% (0.49 0.02 0.02) = 0.001% HN GLY 98 - HA SER 15 18.07 +/- 0.59 0.012% * 0.6765% (0.65 0.02 0.02) = 0.000% HN LYS+ 56 - HA SER 15 20.20 +/- 0.28 0.006% * 0.8374% (0.80 0.02 0.02) = 0.000% HN MET 10 - HA SER 15 17.05 +/- 0.29 0.017% * 0.1831% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (8.90, 3.99, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.75, residual support = 37.8: O HN GLU- 16 - HA SER 15 3.52 +/- 0.04 99.030% * 99.1312% (0.65 5.75 37.75) = 99.999% kept HN GLY 79 - HA SER 15 7.80 +/- 0.33 0.867% * 0.0933% (0.18 0.02 0.02) = 0.001% HN LEU 63 - HA SER 15 11.87 +/- 0.29 0.068% * 0.5221% (0.98 0.02 0.02) = 0.000% HN VAL 65 - HA SER 15 14.38 +/- 0.60 0.022% * 0.1054% (0.20 0.02 0.02) = 0.000% HN PHE 62 - HA SER 15 15.64 +/- 0.33 0.013% * 0.1481% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1693 (10.12, 3.99, 62.90 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 4.52, residual support = 22.1: O HN SER 15 - HA SER 15 2.72 +/- 0.03 100.000% *100.0000% (0.61 4.52 22.07) = 100.000% kept Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1694 (7.06, 1.89, 34.94 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 9.26, residual support = 297.2: O HN LYS+ 17 - HB2 LYS+ 17 2.74 +/- 0.39 99.976% * 99.9572% (0.96 9.26 297.17) = 100.000% kept QE PHE 32 - HB2 LYS+ 17 12.12 +/- 0.83 0.024% * 0.0428% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1695 (7.99, 1.89, 34.94 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 7.94, residual support = 115.1: HN SER 18 - HB2 LYS+ 17 3.61 +/- 0.35 99.952% * 98.9974% (0.96 7.94 115.08) = 100.000% kept HN LEU 26 - HB2 LYS+ 17 14.76 +/- 0.65 0.028% * 0.1424% (0.55 0.02 0.02) = 0.000% HD21 ASN 69 - HB2 LYS+ 17 17.09 +/- 0.50 0.011% * 0.2428% (0.93 0.02 0.02) = 0.000% HN ALA 34 - HB2 LYS+ 17 19.75 +/- 0.79 0.005% * 0.2428% (0.93 0.02 0.02) = 0.000% HN ASP- 44 - HB2 LYS+ 17 19.70 +/- 0.92 0.004% * 0.1424% (0.55 0.02 0.02) = 0.000% HN THR 4 - HB2 LYS+ 17 29.04 +/- 2.25 0.000% * 0.2322% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1696 (7.04, 1.79, 34.94 ppm): 8 chemical-shift based assignments, quality = 0.738, support = 9.26, residual support = 297.2: O HN LYS+ 17 - HB3 LYS+ 17 3.42 +/- 0.50 99.120% * 99.5328% (0.74 9.26 297.17) = 99.999% kept HN LYS+ 17 - HB3 LYS+ 20 8.43 +/- 0.74 0.721% * 0.0450% (0.15 0.02 3.08) = 0.000% QE PHE 32 - HB3 LYS+ 17 11.46 +/- 1.09 0.113% * 0.1707% (0.59 0.02 0.02) = 0.000% QE PHE 32 - HB3 LYS+ 20 14.22 +/- 0.43 0.024% * 0.0358% (0.12 0.02 0.02) = 0.000% HZ2 TRP 50 - HB3 LYS+ 17 19.70 +/- 1.05 0.004% * 0.0626% (0.21 0.02 0.02) = 0.000% HD2 HIS 99 - HB3 LYS+ 17 22.21 +/- 1.65 0.002% * 0.1157% (0.40 0.02 0.02) = 0.000% HZ2 TRP 50 - HB3 LYS+ 20 15.59 +/- 1.00 0.015% * 0.0131% (0.05 0.02 0.02) = 0.000% HD2 HIS 99 - HB3 LYS+ 20 24.25 +/- 1.45 0.001% * 0.0242% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1697 (7.99, 1.79, 34.94 ppm): 12 chemical-shift based assignments, quality = 0.957, support = 7.94, residual support = 115.1: HN SER 18 - HB3 LYS+ 17 3.91 +/- 0.49 96.701% * 98.7385% (0.96 7.94 115.08) = 99.998% kept HN SER 18 - HB3 LYS+ 20 7.78 +/- 0.55 2.510% * 0.0521% (0.20 0.02 2.35) = 0.001% HD21 ASN 69 - HB3 LYS+ 20 9.63 +/- 1.12 0.670% * 0.0507% (0.20 0.02 0.02) = 0.000% HN LEU 26 - HB3 LYS+ 17 14.39 +/- 0.69 0.049% * 0.1420% (0.55 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 LYS+ 17 16.46 +/- 0.81 0.022% * 0.2421% (0.93 0.02 0.02) = 0.000% HN ALA 34 - HB3 LYS+ 17 18.82 +/- 1.09 0.010% * 0.2421% (0.93 0.02 0.02) = 0.000% HN ASP- 44 - HB3 LYS+ 17 19.27 +/- 1.22 0.008% * 0.1420% (0.55 0.02 0.02) = 0.000% HN ASP- 44 - HB3 LYS+ 20 17.45 +/- 0.87 0.015% * 0.0298% (0.11 0.02 0.02) = 0.000% HN ALA 34 - HB3 LYS+ 20 19.62 +/- 0.48 0.007% * 0.0507% (0.20 0.02 0.02) = 0.000% HN THR 4 - HB3 LYS+ 17 28.54 +/- 2.35 0.001% * 0.2316% (0.89 0.02 0.02) = 0.000% HN LEU 26 - HB3 LYS+ 20 20.71 +/- 0.54 0.005% * 0.0298% (0.11 0.02 0.02) = 0.000% HN THR 4 - HB3 LYS+ 20 32.22 +/- 1.61 0.000% * 0.0485% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1698 (7.03, 1.36, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.298, support = 9.26, residual support = 297.2: HN LYS+ 17 - HG2 LYS+ 17 3.37 +/- 0.71 98.657% * 97.9429% (0.30 9.26 297.17) = 99.997% kept QE PHE 32 - HG2 LYS+ 17 11.41 +/- 0.80 0.210% * 0.6720% (0.95 0.02 0.02) = 0.001% QE PHE 32 - QG LYS+ 55 7.99 +/- 0.31 1.099% * 0.1213% (0.17 0.02 0.02) = 0.001% HZ2 TRP 50 - HG2 LYS+ 17 18.37 +/- 1.03 0.006% * 0.4435% (0.62 0.02 0.02) = 0.000% HD2 HIS 99 - HG2 LYS+ 17 20.29 +/- 2.04 0.003% * 0.5947% (0.84 0.02 0.02) = 0.000% HN LYS+ 17 - QG LYS+ 55 15.17 +/- 0.53 0.021% * 0.0382% (0.05 0.02 0.02) = 0.000% HZ2 TRP 50 - QG LYS+ 55 20.61 +/- 0.27 0.003% * 0.0800% (0.11 0.02 0.02) = 0.000% HD2 HIS 99 - QG LYS+ 55 29.56 +/- 1.05 0.000% * 0.1073% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1699 (7.99, 1.36, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.957, support = 7.94, residual support = 115.1: HN SER 18 - HG2 LYS+ 17 2.92 +/- 0.95 97.282% * 98.7742% (0.96 7.94 115.08) = 99.999% kept HN ALA 34 - QG LYS+ 55 6.50 +/- 0.60 2.579% * 0.0437% (0.17 0.02 0.02) = 0.001% HN LEU 26 - HG2 LYS+ 17 14.58 +/- 0.89 0.036% * 0.1421% (0.55 0.02 0.02) = 0.000% HD21 ASN 69 - HG2 LYS+ 17 15.98 +/- 0.82 0.010% * 0.2422% (0.93 0.02 0.02) = 0.000% HN ALA 34 - HG2 LYS+ 17 19.30 +/- 0.93 0.006% * 0.2422% (0.93 0.02 0.02) = 0.000% HN LEU 26 - QG LYS+ 55 13.18 +/- 0.41 0.042% * 0.0256% (0.10 0.02 0.02) = 0.000% HN SER 18 - QG LYS+ 55 14.94 +/- 0.44 0.020% * 0.0449% (0.17 0.02 0.02) = 0.000% HN ASP- 44 - HG2 LYS+ 17 17.80 +/- 1.13 0.005% * 0.1421% (0.55 0.02 0.02) = 0.000% HD21 ASN 69 - QG LYS+ 55 15.19 +/- 0.92 0.015% * 0.0437% (0.17 0.02 0.02) = 0.000% HN THR 4 - HG2 LYS+ 17 27.84 +/- 1.86 0.000% * 0.2317% (0.89 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 55 19.51 +/- 0.28 0.004% * 0.0256% (0.10 0.02 0.02) = 0.000% HN THR 4 - QG LYS+ 55 22.84 +/- 1.62 0.002% * 0.0418% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1700 (7.03, 1.49, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.298, support = 9.26, residual support = 297.2: HN LYS+ 17 - HG3 LYS+ 17 3.92 +/- 0.29 99.709% * 98.2837% (0.30 9.26 297.17) = 99.998% kept QE PHE 32 - HG3 LYS+ 17 10.77 +/- 0.49 0.274% * 0.6744% (0.95 0.02 0.02) = 0.002% HZ2 TRP 50 - HG3 LYS+ 17 17.67 +/- 1.08 0.013% * 0.4451% (0.62 0.02 0.02) = 0.000% HD2 HIS 99 - HG3 LYS+ 17 21.03 +/- 1.80 0.005% * 0.5968% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1701 (7.99, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 8.97, residual support = 115.1: HN SER 18 - HG3 LYS+ 17 3.22 +/- 0.60 99.945% * 99.1112% (0.96 8.97 115.08) = 100.000% kept HD21 ASN 69 - HG3 LYS+ 17 14.77 +/- 0.70 0.017% * 0.2152% (0.93 0.02 0.02) = 0.000% HN LEU 26 - HG3 LYS+ 17 14.56 +/- 0.42 0.025% * 0.1263% (0.55 0.02 0.02) = 0.000% HN ALA 34 - HG3 LYS+ 17 18.21 +/- 0.55 0.007% * 0.2152% (0.93 0.02 0.02) = 0.000% HN ASP- 44 - HG3 LYS+ 17 17.19 +/- 1.21 0.006% * 0.1263% (0.55 0.02 0.02) = 0.000% HN THR 4 - HG3 LYS+ 17 27.60 +/- 1.91 0.000% * 0.2059% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1702 (8.01, 5.98, 57.88 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 6.55, residual support = 45.8: O HN SER 18 - HA SER 18 2.75 +/- 0.03 99.980% * 98.4715% (0.78 6.55 45.76) = 100.000% kept HD21 ASN 69 - HA SER 18 12.45 +/- 0.46 0.012% * 0.3255% (0.85 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 18 15.13 +/- 0.64 0.004% * 0.3622% (0.95 0.02 0.02) = 0.000% HN LEU 26 - HA SER 18 17.00 +/- 0.71 0.002% * 0.3622% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HA SER 18 19.55 +/- 0.68 0.001% * 0.2125% (0.55 0.02 0.02) = 0.000% HN PHE 28 - HA SER 18 17.65 +/- 0.51 0.001% * 0.0835% (0.22 0.02 0.02) = 0.000% HN THR 4 - HA SER 18 28.49 +/- 1.55 0.000% * 0.1827% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1703 (8.20, 5.98, 57.88 ppm): 5 chemical-shift based assignments, quality = 0.67, support = 4.48, residual support = 24.5: O HN SER 19 - HA SER 18 3.43 +/- 0.05 42.514% * 98.4074% (0.67 4.50 24.59) = 99.507% kept HN SER 21 - HA SER 18 3.26 +/- 0.46 57.472% * 0.3606% (0.55 0.02 1.41) = 0.493% HN ILE 96 - HA SER 18 13.68 +/- 0.73 0.013% * 0.2173% (0.33 0.02 0.02) = 0.000% HN ILE 38 - HA SER 18 20.91 +/- 0.41 0.001% * 0.4121% (0.63 0.02 0.02) = 0.000% HN GLU- 6 - HA SER 18 25.13 +/- 0.76 0.000% * 0.6026% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1704 (8.31, 5.98, 57.88 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 0.0167, residual support = 0.0167: HN VAL 7 - HA SER 18 21.36 +/- 0.47 71.163% * 46.5980% (0.90 0.02 0.02) = 83.500% kept HN ALA 2 - HA SER 18 29.80 +/- 2.42 10.710% * 42.1636% (0.82 0.02 0.02) = 11.371% HN GLY 5 - HA SER 18 26.91 +/- 1.29 18.127% * 11.2384% (0.22 0.02 0.02) = 5.130% Distance limit 5.50 A violated in 20 structures by 15.86 A, eliminated. Peak unassigned. Peak 1705 (4.78, 3.18, 64.60 ppm): 3 chemical-shift based assignments, quality = 0.543, support = 0.0171, residual support = 0.0171: HA TYR 81 - HB3 SER 18 8.48 +/- 0.58 84.911% * 42.8714% (0.63 0.02 0.02) = 85.622% kept HA THR 64 - HB3 SER 18 11.81 +/- 0.54 12.860% * 45.5224% (0.67 0.02 0.02) = 13.769% HA TRP 50 - HB3 SER 18 15.84 +/- 0.63 2.229% * 11.6062% (0.17 0.02 0.02) = 0.609% Distance limit 5.50 A violated in 20 structures by 2.98 A, eliminated. Peak unassigned. Peak 1706 (7.03, 3.18, 64.60 ppm): 4 chemical-shift based assignments, quality = 0.303, support = 5.54, residual support = 115.1: HN LYS+ 17 - HB3 SER 18 4.21 +/- 0.59 99.757% * 97.1631% (0.30 5.54 115.08) = 99.998% kept QE PHE 32 - HB3 SER 18 13.56 +/- 0.66 0.113% * 1.1147% (0.96 0.02 0.02) = 0.001% HZ2 TRP 50 - HB3 SER 18 15.42 +/- 0.89 0.082% * 0.7357% (0.63 0.02 0.02) = 0.001% HD2 HIS 99 - HB3 SER 18 17.32 +/- 1.58 0.048% * 0.9865% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1707 (7.25, 3.18, 64.60 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 2.49, residual support = 31.2: HN ILE 14 - HB3 SER 18 2.93 +/- 1.01 99.990% * 99.0272% (0.88 2.49 31.21) = 100.000% kept HN SER 49 - HB3 SER 18 19.30 +/- 0.71 0.007% * 0.7969% (0.88 0.02 0.02) = 0.000% QD PHE 36 - HB3 SER 18 21.52 +/- 0.58 0.003% * 0.1758% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1708 (8.01, 3.18, 64.60 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 5.96, residual support = 45.8: O HN SER 18 - HB3 SER 18 2.43 +/- 0.53 99.985% * 98.3220% (0.78 5.96 45.76) = 100.000% kept HD21 ASN 69 - HB3 SER 18 13.99 +/- 0.69 0.009% * 0.3573% (0.85 0.02 0.02) = 0.000% HN ASP- 44 - HB3 SER 18 15.75 +/- 0.55 0.004% * 0.3976% (0.95 0.02 0.02) = 0.000% HN LEU 26 - HB3 SER 18 18.00 +/- 1.00 0.001% * 0.3976% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB3 SER 18 21.74 +/- 0.72 0.000% * 0.2332% (0.55 0.02 0.02) = 0.000% HN PHE 28 - HB3 SER 18 18.68 +/- 0.86 0.001% * 0.0917% (0.22 0.02 0.02) = 0.000% HN THR 4 - HB3 SER 18 29.40 +/- 1.59 0.000% * 0.2005% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1709 (7.03, 4.51, 64.60 ppm): 4 chemical-shift based assignments, quality = 0.298, support = 5.36, residual support = 115.1: HN LYS+ 17 - HB2 SER 18 4.42 +/- 0.18 99.813% * 97.0752% (0.30 5.37 115.08) = 99.998% kept QE PHE 32 - HB2 SER 18 14.43 +/- 0.66 0.090% * 1.1493% (0.95 0.02 0.02) = 0.001% HZ2 TRP 50 - HB2 SER 18 15.14 +/- 0.53 0.066% * 0.7585% (0.62 0.02 0.02) = 0.001% HD2 HIS 99 - HB2 SER 18 17.57 +/- 1.51 0.031% * 1.0170% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1710 (1.45, 1.99, 35.12 ppm): 7 chemical-shift based assignments, quality = 0.634, support = 0.0131, residual support = 0.0131: HG3 LYS+ 72 - HB2 LYS+ 20 7.34 +/- 0.90 50.907% * 23.4619% (0.97 0.02 0.02) = 65.288% kept HB2 LEU 63 - HB2 LYS+ 20 7.50 +/- 0.51 45.366% * 12.4540% (0.52 0.02 0.02) = 30.884% HB3 GLU- 23 - HB2 LYS+ 20 12.76 +/- 0.81 2.403% * 22.8445% (0.95 0.02 0.02) = 3.001% HB3 ASN 74 - HB2 LYS+ 20 14.62 +/- 0.91 0.762% * 10.6126% (0.44 0.02 0.02) = 0.442% HB3 PHE 84 - HB2 LYS+ 20 17.49 +/- 0.93 0.271% * 18.0903% (0.75 0.02 0.02) = 0.268% HG2 ARG+ 48 - HB2 LYS+ 20 18.20 +/- 0.79 0.206% * 8.8841% (0.37 0.02 0.02) = 0.100% HG12 ILE 95 - HB2 LYS+ 20 21.06 +/- 0.50 0.085% * 3.6524% (0.15 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 1712 (7.47, 1.77, 35.12 ppm): 16 chemical-shift based assignments, quality = 0.242, support = 0.0145, residual support = 0.0145: HN VAL 71 - HB3 LYS+ 20 8.16 +/- 0.71 70.516% * 5.2611% (0.33 0.02 0.02) = 72.471% kept HN LEU 76 - HB3 LYS+ 20 13.18 +/- 0.74 4.004% * 15.3893% (0.98 0.02 0.02) = 12.037% HN LEU 76 - HB3 LYS+ 17 13.03 +/- 1.13 4.682% * 5.8217% (0.37 0.02 0.02) = 5.325% HN VAL 71 - HB3 LYS+ 17 11.48 +/- 0.95 9.820% * 1.9902% (0.13 0.02 0.02) = 3.818% HN LYS+ 60 - HB3 LYS+ 17 13.21 +/- 0.87 4.647% * 2.1898% (0.14 0.02 0.02) = 1.988% HD21 ASN 75 - HB3 LYS+ 20 14.95 +/- 1.34 2.062% * 2.0874% (0.13 0.02 0.02) = 0.841% HN LYS+ 60 - HB3 LYS+ 20 18.20 +/- 0.85 0.701% * 5.7886% (0.37 0.02 0.02) = 0.792% HN THR 39 - HB3 LYS+ 20 20.77 +/- 0.49 0.267% * 8.7321% (0.55 0.02 0.02) = 0.456% HN GLU- 30 - HB3 LYS+ 17 19.14 +/- 1.03 0.436% * 4.6720% (0.30 0.02 0.02) = 0.398% HN TYR 31 - HB3 LYS+ 17 19.25 +/- 1.20 0.422% * 4.6720% (0.30 0.02 0.02) = 0.385% HN TYR 31 - HB3 LYS+ 20 22.86 +/- 0.40 0.154% * 12.3502% (0.78 0.02 0.02) = 0.373% HN GLU- 30 - HB3 LYS+ 20 23.56 +/- 0.31 0.131% * 12.3502% (0.78 0.02 0.02) = 0.315% HD21 ASN 75 - HB3 LYS+ 17 16.07 +/- 1.71 1.556% * 0.7896% (0.05 0.02 0.02) = 0.240% HE21 GLN 8 - HB3 LYS+ 17 20.86 +/- 1.40 0.262% * 4.0078% (0.25 0.02 0.02) = 0.205% HE21 GLN 8 - HB3 LYS+ 20 24.68 +/- 0.73 0.096% * 10.5946% (0.67 0.02 0.02) = 0.199% HN THR 39 - HB3 LYS+ 17 21.14 +/- 1.26 0.242% * 3.3033% (0.21 0.02 0.02) = 0.156% Distance limit 5.50 A violated in 20 structures by 2.66 A, eliminated. Peak unassigned. Peak 1714 (8.32, 1.77, 35.12 ppm): 10 chemical-shift based assignments, quality = 0.302, support = 4.5, residual support = 53.0: O HN LYS+ 20 - HB3 LYS+ 20 3.45 +/- 0.25 93.752% * 96.0922% (0.30 4.50 53.03) = 99.988% kept HN LYS+ 20 - HB3 LYS+ 17 5.69 +/- 0.41 5.649% * 0.1617% (0.11 0.02 3.08) = 0.010% HN ILE 24 - HB3 LYS+ 17 8.55 +/- 0.96 0.574% * 0.2549% (0.18 0.02 0.02) = 0.002% HN ILE 24 - HB3 LYS+ 20 13.98 +/- 0.44 0.021% * 0.6739% (0.48 0.02 0.02) = 0.000% HN VAL 7 - HB3 LYS+ 20 25.47 +/- 0.56 0.001% * 0.6207% (0.44 0.02 0.02) = 0.000% HN VAL 7 - HB3 LYS+ 17 22.35 +/- 1.38 0.002% * 0.2348% (0.17 0.02 0.02) = 0.000% HN GLY 5 - HB3 LYS+ 20 30.94 +/- 1.39 0.000% * 0.9510% (0.67 0.02 0.02) = 0.000% HN GLY 5 - HB3 LYS+ 17 27.26 +/- 2.03 0.000% * 0.3598% (0.25 0.02 0.02) = 0.000% HN ALA 2 - HB3 LYS+ 20 32.93 +/- 2.52 0.000% * 0.4723% (0.33 0.02 0.02) = 0.000% HN ALA 2 - HB3 LYS+ 17 29.20 +/- 2.88 0.000% * 0.1787% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1715 (8.35, 1.99, 35.12 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 3.93, residual support = 53.0: O HN LYS+ 20 - HB2 LYS+ 20 3.95 +/- 0.28 99.935% * 99.1475% (0.98 3.93 53.03) = 100.000% kept HN ILE 24 - HB2 LYS+ 20 13.61 +/- 0.66 0.064% * 0.4664% (0.90 0.02 0.02) = 0.000% HN GLY 5 - HB2 LYS+ 20 30.21 +/- 1.49 0.001% * 0.3861% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1716 (4.78, 3.89, 66.29 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 1.5, residual support = 3.0: HA THR 64 - HB2 SER 21 4.25 +/- 0.19 99.909% * 98.4288% (0.68 1.50 3.00) = 99.999% kept HA TYR 81 - HB2 SER 21 15.11 +/- 0.28 0.051% * 1.2365% (0.64 0.02 0.02) = 0.001% HA TRP 50 - HB2 SER 21 15.71 +/- 0.43 0.040% * 0.3347% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1717 (3.86, 3.89, 66.29 ppm): 1 diagonal assignment: HB2 SER 21 - HB2 SER 21 (0.25) kept Peak 1718 (4.78, 3.81, 66.29 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 1.5, residual support = 3.0: HA THR 64 - HB3 SER 21 4.58 +/- 0.27 99.857% * 98.4288% (0.68 1.50 3.00) = 99.999% kept HA TYR 81 - HB3 SER 21 15.21 +/- 0.43 0.078% * 1.2365% (0.64 0.02 0.02) = 0.001% HA TRP 50 - HB3 SER 21 15.68 +/- 0.42 0.065% * 0.3347% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1719 (3.86, 3.81, 66.29 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 2.31, residual support = 18.4: O HB2 SER 21 - HB3 SER 21 1.75 +/- 0.00 99.911% * 92.1327% (0.25 2.31 18.44) = 99.999% kept HA VAL 65 - HB3 SER 21 6.21 +/- 0.71 0.072% * 1.3149% (0.41 0.02 0.02) = 0.001% T HA GLU- 68 - HB3 SER 21 7.66 +/- 0.36 0.015% * 1.2004% (0.37 0.02 0.99) = 0.000% QD PRO 12 - HB3 SER 21 11.90 +/- 0.52 0.001% * 1.0910% (0.34 0.02 0.02) = 0.000% HA MET 101 - HB3 SER 21 22.17 +/- 0.73 0.000% * 3.1700% (0.98 0.02 0.02) = 0.000% T HA2 GLY 27 - HB3 SER 21 19.35 +/- 0.80 0.000% * 1.0910% (0.34 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1720 (2.50, 3.81, 66.29 ppm): 4 chemical-shift based assignments, quality = 0.681, support = 0.75, residual support = 1.49: QB PHE 62 - HB3 SER 21 3.96 +/- 0.54 98.999% * 93.3963% (0.68 0.75 1.49) = 99.972% kept T HG2 GLU- 68 - HB3 SER 21 9.17 +/- 0.52 0.960% * 2.6335% (0.72 0.02 0.99) = 0.027% HB2 ARG+ 90 - HB3 SER 21 18.59 +/- 0.74 0.011% * 3.2525% (0.89 0.02 0.02) = 0.000% HB3 ASN 75 - HB3 SER 21 16.00 +/- 0.57 0.030% * 0.7177% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1721 (2.50, 3.89, 66.29 ppm): 4 chemical-shift based assignments, quality = 0.681, support = 0.747, residual support = 1.49: QB PHE 62 - HB2 SER 21 2.88 +/- 0.58 99.833% * 93.3738% (0.68 0.75 1.49) = 99.995% kept HG2 GLU- 68 - HB2 SER 21 10.05 +/- 0.55 0.158% * 2.6425% (0.72 0.02 0.99) = 0.004% HB2 ARG+ 90 - HB2 SER 21 17.73 +/- 0.46 0.003% * 3.2636% (0.89 0.02 0.02) = 0.000% HB3 ASN 75 - HB2 SER 21 16.58 +/- 0.56 0.006% * 0.7202% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1722 (1.97, 3.89, 66.29 ppm): 4 chemical-shift based assignments, quality = 0.449, support = 0.0149, residual support = 14.5: HB2 LYS+ 20 - HB2 SER 21 6.31 +/- 0.75 81.333% * 26.6158% (0.60 0.02 19.40) = 74.744% kept HB VAL 65 - HB2 SER 21 8.34 +/- 0.95 18.483% * 39.3548% (0.89 0.02 0.02) = 25.116% HB3 GLN 83 - HB2 SER 21 18.11 +/- 0.39 0.170% * 23.0873% (0.52 0.02 0.02) = 0.135% HB3 MET 1 - HB2 SER 21 28.23 +/- 3.09 0.014% * 10.9421% (0.25 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 17 structures by 0.91 A, eliminated. Peak unassigned. Peak 1723 (0.94, 3.89, 66.29 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 ILE 14 - HB2 SER 21 8.00 +/- 0.64 49.572% * 16.4736% (0.79 0.02 0.02) = 48.250% QG2 VAL 52 - HB2 SER 21 8.81 +/- 0.38 27.176% * 20.5730% (0.99 0.02 0.02) = 33.034% QD2 LEU 82 - HB2 SER 21 10.55 +/- 0.34 9.097% * 18.9913% (0.91 0.02 0.02) = 10.208% HG3 LYS+ 56 - HB2 SER 21 11.19 +/- 0.99 7.063% * 17.1840% (0.83 0.02 0.02) = 7.171% QD1 LEU 26 - HB2 SER 21 11.13 +/- 0.45 6.640% * 2.7843% (0.13 0.02 0.02) = 1.092% HB3 ARG+ 48 - HB2 SER 21 20.88 +/- 0.55 0.150% * 20.3909% (0.98 0.02 0.02) = 0.181% QG2 ILE 85 - HB2 SER 21 18.56 +/- 0.53 0.302% * 3.6030% (0.17 0.02 0.02) = 0.064% Peak unassigned. Peak 1724 (0.92, 3.81, 66.29 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 0.0108, residual support = 0.0108: QG2 VAL 52 - HB3 SER 21 9.03 +/- 0.44 60.149% * 15.0069% (0.28 0.02 0.02) = 54.154% kept QD1 LEU 26 - HB3 SER 21 12.09 +/- 0.68 10.768% * 49.8247% (0.91 0.02 0.02) = 32.188% QD2 LEU 82 - HB3 SER 21 10.55 +/- 0.46 23.804% * 7.3046% (0.13 0.02 0.02) = 10.432% QD2 LEU 26 - HB3 SER 21 13.81 +/- 0.71 4.848% * 9.4526% (0.17 0.02 0.02) = 2.749% HB3 ARG+ 48 - HB3 SER 21 20.70 +/- 0.68 0.431% * 18.4111% (0.34 0.02 0.02) = 0.477% Distance limit 5.50 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 1725 (8.09, 3.81, 66.29 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 4.22, residual support = 14.9: HN LEU 22 - HB3 SER 21 3.98 +/- 0.65 99.626% * 99.4495% (0.79 4.22 14.85) = 99.999% kept HN MET 54 - HB3 SER 21 10.36 +/- 0.50 0.371% * 0.1466% (0.25 0.02 0.02) = 0.001% HN ASP- 89 - HB3 SER 21 23.33 +/- 0.93 0.003% * 0.4039% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1726 (8.09, 3.89, 66.29 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 4.22, residual support = 14.9: HN LEU 22 - HB2 SER 21 3.16 +/- 0.37 99.846% * 99.4495% (0.79 4.22 14.85) = 100.000% kept HN MET 54 - HB2 SER 21 9.46 +/- 0.39 0.153% * 0.1466% (0.25 0.02 0.02) = 0.000% HN ASP- 89 - HB2 SER 21 22.46 +/- 0.87 0.001% * 0.4039% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1727 (1.25, -0.48, 43.84 ppm): 5 chemical-shift based assignments, quality = 0.218, support = 4.0, residual support = 47.6: HB3 LEU 63 - HB3 LEU 22 1.99 +/- 0.20 99.357% * 96.9513% (0.22 4.00 47.57) = 99.992% kept QD1 LEU 82 - HB3 LEU 22 4.92 +/- 0.26 0.593% * 1.1456% (0.52 0.02 6.61) = 0.007% HB3 LEU 82 - HB3 LEU 22 7.43 +/- 0.29 0.046% * 0.8951% (0.40 0.02 6.61) = 0.000% HD2 LYS+ 56 - HB3 LEU 22 12.60 +/- 0.86 0.002% * 0.6720% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 56 - HB3 LEU 22 12.68 +/- 0.64 0.002% * 0.3360% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1728 (1.44, -0.48, 43.84 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 4.31, residual support = 47.6: T HB2 LEU 63 - HB3 LEU 22 2.63 +/- 0.39 99.203% * 98.6464% (0.93 4.31 47.57) = 99.998% kept HB3 GLU- 23 - HB3 LEU 22 6.40 +/- 0.18 0.671% * 0.2742% (0.55 0.02 86.09) = 0.002% HB3 PHE 84 - HB3 LEU 22 9.29 +/- 0.90 0.092% * 0.1495% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB3 LEU 22 11.23 +/- 0.47 0.022% * 0.3878% (0.78 0.02 0.02) = 0.000% HB3 ASN 74 - HB3 LEU 22 12.76 +/- 0.68 0.011% * 0.4343% (0.88 0.02 0.02) = 0.000% HG13 ILE 38 - HB3 LEU 22 17.65 +/- 0.76 0.001% * 0.1078% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1729 (1.25, 0.63, 43.84 ppm): 5 chemical-shift based assignments, quality = 0.217, support = 2.94, residual support = 47.3: HB3 LEU 63 - HB2 LEU 22 3.28 +/- 0.61 70.276% * 95.9195% (0.22 2.96 47.57) = 99.334% kept QD1 LEU 82 - HB2 LEU 22 4.14 +/- 0.47 28.578% * 1.5333% (0.52 0.02 6.61) = 0.646% HB3 LEU 82 - HB2 LEU 22 6.83 +/- 0.39 1.118% * 1.1981% (0.40 0.02 6.61) = 0.020% HD2 LYS+ 56 - HB2 LEU 22 13.89 +/- 1.13 0.014% * 0.8995% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 56 - HB2 LEU 22 13.83 +/- 0.88 0.013% * 0.4497% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1730 (1.42, 0.63, 43.84 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 3.06, residual support = 47.6: HB2 LEU 63 - HB2 LEU 22 3.57 +/- 0.49 99.512% * 98.2417% (0.71 3.06 47.57) = 99.999% kept T HB3 ASN 74 - HB2 LEU 22 11.91 +/- 0.81 0.116% * 0.7081% (0.78 0.02 0.02) = 0.001% HG3 LYS+ 72 - HB2 LEU 22 10.40 +/- 0.68 0.233% * 0.1750% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 LEU 22 11.39 +/- 0.64 0.135% * 0.1365% (0.15 0.02 0.02) = 0.000% HG13 ILE 38 - HB2 LEU 22 18.97 +/- 1.15 0.006% * 0.7387% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1732 (8.07, 0.63, 43.84 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 6.65, residual support = 230.8: O HN LEU 22 - HB2 LEU 22 3.29 +/- 0.23 99.827% * 99.2299% (0.90 6.65 230.76) = 100.000% kept HN MET 54 - HB2 LEU 22 9.64 +/- 0.60 0.167% * 0.2701% (0.82 0.02 0.02) = 0.000% HN ASP- 89 - HB2 LEU 22 18.81 +/- 0.75 0.003% * 0.3170% (0.96 0.02 0.02) = 0.000% HN ARG+ 48 - HB2 LEU 22 19.03 +/- 0.56 0.003% * 0.1831% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1733 (8.09, -0.48, 43.84 ppm): 3 chemical-shift based assignments, quality = 0.712, support = 7.24, residual support = 230.8: O HN LEU 22 - HB3 LEU 22 2.73 +/- 0.14 99.854% * 99.6948% (0.71 7.24 230.76) = 100.000% kept HN MET 54 - HB3 LEU 22 8.29 +/- 0.48 0.145% * 0.0751% (0.19 0.02 0.02) = 0.000% HN ASP- 89 - HB3 LEU 22 17.87 +/- 0.77 0.001% * 0.2301% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1734 (8.47, -0.48, 43.84 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.74, residual support = 86.1: HN GLU- 23 - HB3 LEU 22 4.25 +/- 0.15 99.868% * 99.3630% (0.88 6.74 86.09) = 100.000% kept HN THR 91 - HB3 LEU 22 13.22 +/- 0.45 0.112% * 0.3111% (0.93 0.02 0.02) = 0.000% HN SER 46 - HB3 LEU 22 17.70 +/- 0.40 0.020% * 0.3259% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1735 (-0.48, 0.80, 26.98 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 6.0, residual support = 230.8: O T HB3 LEU 22 - HG LEU 22 2.54 +/- 0.16 100.000% *100.0000% (0.91 6.00 230.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1736 (3.00, 0.80, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 1.95, residual support = 14.7: QE LYS+ 11 - HG LEU 22 4.82 +/- 0.44 95.446% * 95.5313% (0.74 1.95 14.75) = 99.943% kept QE LYS+ 20 - HG LEU 22 8.97 +/- 0.44 2.978% * 1.2102% (0.91 0.02 0.45) = 0.040% QE LYS+ 72 - HG LEU 22 10.77 +/- 1.04 1.081% * 1.0686% (0.81 0.02 0.02) = 0.013% HB2 TYR 97 - HG LEU 22 13.67 +/- 1.07 0.221% * 1.1098% (0.84 0.02 0.02) = 0.003% HB3 ASN 69 - HG LEU 22 13.71 +/- 1.02 0.229% * 0.7243% (0.55 0.02 0.02) = 0.002% HA ARG+ 88 - HG LEU 22 17.65 +/- 0.85 0.045% * 0.3557% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1737 (4.50, 0.80, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.738, support = 6.25, residual support = 230.8: O T HA LEU 22 - HG LEU 22 3.36 +/- 0.35 99.328% * 99.0487% (0.74 6.25 230.76) = 99.998% kept HB2 SER 18 - HG LEU 22 8.68 +/- 1.19 0.557% * 0.4108% (0.96 0.02 0.02) = 0.002% HA LYS+ 60 - HG LEU 22 11.25 +/- 1.32 0.094% * 0.1033% (0.24 0.02 0.02) = 0.000% HA VAL 7 - HG LEU 22 14.60 +/- 0.78 0.019% * 0.1858% (0.43 0.02 0.02) = 0.000% HA MET 1 - HG LEU 22 24.83 +/- 2.59 0.001% * 0.2514% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1738 (6.76, 0.80, 26.98 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QE TYR 97 - HG LEU 22 12.78 +/- 0.80 26.447% * 50.4741% (0.51 0.02 0.02) = 43.361% HN ASN 74 - HG LEU 22 12.45 +/- 1.17 31.896% * 32.7246% (0.33 0.02 0.02) = 33.905% QD TYR 93 - HG LEU 22 11.83 +/- 0.73 41.657% * 16.8014% (0.17 0.02 0.02) = 22.734% Peak unassigned. Peak 1739 (8.47, 0.80, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 6.6, residual support = 86.1: HN GLU- 23 - HG LEU 22 3.71 +/- 0.72 99.897% * 99.3500% (0.87 6.60 86.09) = 100.000% kept HN THR 91 - HG LEU 22 13.20 +/- 0.73 0.085% * 0.3174% (0.91 0.02 0.02) = 0.000% HN SER 46 - HG LEU 22 17.61 +/- 1.10 0.018% * 0.3326% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1740 (-0.25, 0.24, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.601, support = 0.02, residual support = 0.02: HB3 LEU 76 - QD1 LEU 22 6.94 +/- 0.90 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 1.44 A, eliminated. Peak unassigned. Peak 1741 (-0.12, 0.24, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1742 (1.26, 0.24, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.952, support = 2.57, residual support = 6.58: T QD1 LEU 82 - QD1 LEU 22 3.11 +/- 0.71 53.058% * 98.6275% (0.96 2.59 6.61) = 99.516% kept HB3 LEU 63 - QD1 LEU 22 3.20 +/- 0.42 46.862% * 0.5428% (0.68 0.02 47.57) = 0.484% HD2 LYS+ 56 - QD1 LEU 22 10.77 +/- 0.97 0.033% * 0.6327% (0.79 0.02 0.02) = 0.000% QG2 THR 51 - QD1 LEU 22 9.68 +/- 0.62 0.047% * 0.1970% (0.25 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1743 (1.63, 0.24, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.306, support = 2.9, residual support = 14.7: QD LYS+ 11 - QD1 LEU 22 2.70 +/- 0.58 83.988% * 94.8245% (0.31 2.90 14.75) = 99.930% kept QD LYS+ 17 - QD1 LEU 22 4.32 +/- 1.07 15.229% * 0.3266% (0.15 0.02 0.69) = 0.062% QB PRO 12 - QD1 LEU 22 7.47 +/- 0.33 0.319% * 0.9491% (0.44 0.02 0.02) = 0.004% HB VAL 94 - QD1 LEU 22 7.78 +/- 0.86 0.332% * 0.5886% (0.28 0.02 0.02) = 0.002% HB2 LYS+ 56 - QD1 LEU 22 10.78 +/- 0.76 0.041% * 1.6179% (0.76 0.02 0.02) = 0.001% HG LEU 43 - QD1 LEU 22 11.02 +/- 0.76 0.035% * 0.7945% (0.37 0.02 0.02) = 0.000% HB ILE 96 - QD1 LEU 22 11.47 +/- 0.69 0.028% * 0.5279% (0.25 0.02 0.02) = 0.000% HB2 LEU 43 - QD1 LEU 22 11.49 +/- 0.96 0.028% * 0.3708% (0.17 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1744 (2.99, 0.24, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.971, support = 4.07, residual support = 14.8: QE LYS+ 11 - QD1 LEU 22 3.42 +/- 0.66 98.397% * 98.6730% (0.97 4.07 14.75) = 99.994% kept QE LYS+ 20 - QD1 LEU 22 8.04 +/- 0.19 0.897% * 0.3397% (0.68 0.02 0.45) = 0.003% QE LYS+ 72 - QD1 LEU 22 9.36 +/- 0.80 0.414% * 0.4935% (0.99 0.02 0.02) = 0.002% HB2 TYR 97 - QD1 LEU 22 11.11 +/- 0.58 0.134% * 0.2800% (0.56 0.02 0.02) = 0.000% HB3 ASN 69 - QD1 LEU 22 11.46 +/- 0.91 0.133% * 0.1375% (0.28 0.02 0.02) = 0.000% HD3 ARG+ 88 - QD1 LEU 22 15.01 +/- 1.18 0.025% * 0.0763% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1745 (3.42, 0.24, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 1.41, residual support = 2.85: HA ILE 24 - QD1 LEU 22 4.17 +/- 0.76 64.066% * 96.9348% (0.99 1.42 2.86) = 99.644% kept HB2 TRP 67 - QD1 LEU 22 5.08 +/- 0.90 34.897% * 0.6122% (0.44 0.02 14.86) = 0.343% HB2 TRP 50 - QD1 LEU 22 9.73 +/- 0.91 0.466% * 1.0436% (0.76 0.02 0.02) = 0.008% HD2 ARG+ 90 - QD1 LEU 22 11.20 +/- 1.15 0.225% * 1.2246% (0.89 0.02 0.02) = 0.004% QD ARG+ 53 - QD1 LEU 22 9.81 +/- 0.50 0.346% * 0.1848% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.28, 0.56, 23.09 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 4.38, residual support = 109.9: O T HB3 LEU 63 - QD2 LEU 63 2.95 +/- 0.28 25.313% * 83.9753% (0.85 6.54 163.93) = 67.014% kept T QD1 LEU 82 - QD2 LEU 22 2.37 +/- 0.45 71.821% * 14.5570% (0.64 1.50 6.61) = 32.961% T HB3 LEU 63 - QD2 LEU 22 4.40 +/- 0.23 2.398% * 0.2838% (0.94 0.02 47.57) = 0.021% QG2 THR 51 - QD2 LEU 63 6.14 +/- 0.27 0.282% * 0.2435% (0.80 0.02 0.02) = 0.002% T QD1 LEU 82 - QD2 LEU 63 7.12 +/- 0.28 0.106% * 0.1756% (0.58 0.02 0.02) = 0.001% HD2 LYS+ 56 - QD2 LEU 63 8.11 +/- 0.90 0.068% * 0.2355% (0.78 0.02 0.02) = 0.001% QG2 THR 51 - QD2 LEU 22 11.20 +/- 0.32 0.007% * 0.2691% (0.89 0.02 0.02) = 0.000% HD2 LYS+ 56 - QD2 LEU 22 12.09 +/- 0.84 0.006% * 0.2603% (0.86 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1749 (1.63, 0.56, 23.09 ppm): 16 chemical-shift based assignments, quality = 0.237, support = 1.54, residual support = 11.4: QD LYS+ 11 - QD2 LEU 22 2.98 +/- 0.75 36.031% * 75.5477% (0.31 1.99 14.75) = 77.394% kept QD LYS+ 17 - QD2 LEU 22 2.56 +/- 0.86 62.532% * 12.6938% (0.15 0.67 0.69) = 22.569% QB PRO 12 - QD2 LEU 22 5.93 +/- 0.26 0.725% * 1.1025% (0.44 0.02 0.02) = 0.023% QD LYS+ 11 - QD2 LEU 63 6.97 +/- 0.60 0.271% * 0.6868% (0.28 0.02 0.02) = 0.005% HB2 LYS+ 56 - QD2 LEU 63 8.55 +/- 0.58 0.073% * 1.7004% (0.69 0.02 0.02) = 0.004% HB VAL 94 - QD2 LEU 22 8.52 +/- 0.83 0.090% * 0.6837% (0.28 0.02 0.02) = 0.002% QD LYS+ 17 - QD2 LEU 63 7.34 +/- 0.59 0.141% * 0.3433% (0.14 0.02 0.02) = 0.001% HG LEU 43 - QD2 LEU 63 10.02 +/- 0.49 0.029% * 0.8351% (0.34 0.02 0.02) = 0.001% HB VAL 94 - QD2 LEU 63 9.68 +/- 0.38 0.035% * 0.6186% (0.25 0.02 0.02) = 0.001% HB2 LYS+ 56 - QD2 LEU 22 11.77 +/- 1.01 0.011% * 1.8793% (0.76 0.02 0.02) = 0.001% HB ILE 96 - QD2 LEU 22 11.14 +/- 0.67 0.017% * 0.6132% (0.25 0.02 0.02) = 0.000% QB PRO 12 - QD2 LEU 63 12.04 +/- 0.36 0.009% * 0.9976% (0.40 0.02 0.02) = 0.000% HB2 LEU 43 - QD2 LEU 63 10.59 +/- 0.39 0.021% * 0.3897% (0.16 0.02 0.02) = 0.000% HG LEU 43 - QD2 LEU 22 12.73 +/- 0.79 0.007% * 0.9229% (0.37 0.02 0.02) = 0.000% HB2 LEU 43 - QD2 LEU 22 12.97 +/- 0.47 0.006% * 0.4307% (0.17 0.02 0.02) = 0.000% HB ILE 96 - QD2 LEU 63 15.06 +/- 0.42 0.002% * 0.5548% (0.22 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.78, 0.56, 23.09 ppm): 16 chemical-shift based assignments, quality = 0.457, support = 4.19, residual support = 1.42: HG2 ARG+ 53 - QD2 LEU 63 4.87 +/- 0.38 19.783% * 91.5255% (0.47 4.33 1.47) = 96.810% kept HB3 LYS+ 17 - QD2 LEU 22 4.79 +/- 1.01 33.869% * 0.8395% (0.94 0.02 0.69) = 1.520% HG LEU 82 - QD2 LEU 22 4.72 +/- 0.50 26.445% * 0.7698% (0.86 0.02 6.61) = 1.088% HG3 ARG+ 53 - QD2 LEU 63 5.54 +/- 0.37 8.813% * 0.5516% (0.62 0.02 1.47) = 0.260% HD2 LYS+ 55 - QD2 LEU 63 6.38 +/- 0.49 3.701% * 0.6430% (0.72 0.02 13.64) = 0.127% HG LEU 42 - QD2 LEU 63 6.65 +/- 0.77 3.978% * 0.4546% (0.51 0.02 0.02) = 0.097% HG LEU 42 - QD2 LEU 22 7.89 +/- 0.98 1.378% * 0.5025% (0.56 0.02 0.02) = 0.037% HB3 LYS+ 17 - QD2 LEU 63 9.14 +/- 1.02 0.456% * 0.7596% (0.85 0.02 0.02) = 0.019% HB3 LYS+ 20 - QD2 LEU 22 9.23 +/- 0.60 0.429% * 0.5741% (0.64 0.02 0.45) = 0.013% HB3 LYS+ 20 - QD2 LEU 63 8.99 +/- 0.28 0.434% * 0.5195% (0.58 0.02 0.02) = 0.012% HG LEU 82 - QD2 LEU 63 10.49 +/- 0.30 0.176% * 0.6966% (0.78 0.02 0.02) = 0.007% HD2 LYS+ 55 - QD2 LEU 22 12.12 +/- 0.48 0.073% * 0.7106% (0.79 0.02 0.02) = 0.003% HB ILE 95 - QD2 LEU 22 9.92 +/- 0.45 0.251% * 0.1976% (0.22 0.02 0.02) = 0.003% HG2 ARG+ 53 - QD2 LEU 22 11.60 +/- 0.39 0.095% * 0.4669% (0.52 0.02 0.02) = 0.002% HG3 ARG+ 53 - QD2 LEU 22 12.31 +/- 0.36 0.066% * 0.6096% (0.68 0.02 0.02) = 0.002% HB ILE 95 - QD2 LEU 63 12.81 +/- 0.27 0.052% * 0.1788% (0.20 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 5 structures by 0.05 A, kept. Peak 1753 (2.98, 0.56, 23.09 ppm): 18 chemical-shift based assignments, quality = 0.828, support = 3.21, residual support = 14.7: QE LYS+ 11 - QD2 LEU 22 3.59 +/- 0.26 83.921% * 95.4225% (0.83 3.21 14.75) = 99.956% kept QE LYS+ 55 - QD2 LEU 63 5.36 +/- 0.50 9.776% * 0.1790% (0.25 0.02 13.64) = 0.022% QE LYS+ 11 - QD2 LEU 63 7.63 +/- 0.61 1.130% * 0.5378% (0.75 0.02 0.02) = 0.008% QE LYS+ 20 - QD2 LEU 63 6.79 +/- 0.72 2.435% * 0.1606% (0.22 0.02 0.02) = 0.005% QE LYS+ 72 - QD2 LEU 22 8.56 +/- 0.78 0.546% * 0.5438% (0.76 0.02 0.02) = 0.004% QE LYS+ 20 - QD2 LEU 22 7.64 +/- 0.58 1.140% * 0.1774% (0.25 0.02 0.45) = 0.003% HE3 LYS+ 60 - QD2 LEU 22 9.44 +/- 1.24 0.358% * 0.1978% (0.28 0.02 0.02) = 0.001% QE LYS+ 72 - QD2 LEU 63 10.72 +/- 0.35 0.125% * 0.4921% (0.69 0.02 0.02) = 0.001% QE LYS+ 55 - QD2 LEU 22 10.74 +/- 0.45 0.128% * 0.1978% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 60 - QD2 LEU 63 11.13 +/- 1.11 0.121% * 0.1790% (0.25 0.02 0.02) = 0.000% HB2 TYR 97 - QD2 LEU 22 10.58 +/- 0.47 0.139% * 0.1246% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 48 - QD2 LEU 63 12.44 +/- 0.29 0.051% * 0.3134% (0.44 0.02 0.02) = 0.000% HD3 ARG+ 88 - QD2 LEU 63 14.62 +/- 1.18 0.027% * 0.3388% (0.47 0.02 0.02) = 0.000% HB2 ASP- 89 - QD2 LEU 63 12.43 +/- 0.43 0.052% * 0.1433% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 48 - QD2 LEU 22 14.93 +/- 0.66 0.018% * 0.3464% (0.48 0.02 0.02) = 0.000% HD3 ARG+ 88 - QD2 LEU 22 16.88 +/- 1.18 0.010% * 0.3744% (0.52 0.02 0.02) = 0.000% HB2 ASP- 89 - QD2 LEU 22 16.05 +/- 0.54 0.011% * 0.1584% (0.22 0.02 0.02) = 0.000% HB2 TYR 97 - QD2 LEU 63 15.77 +/- 0.27 0.012% * 0.1128% (0.16 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1754 (3.41, 0.56, 23.09 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 1.69, residual support = 2.84: HA ILE 24 - QD2 LEU 22 4.70 +/- 0.77 27.610% * 94.3030% (0.91 1.70 2.86) = 99.151% kept HB2 TRP 67 - QD2 LEU 63 4.02 +/- 0.31 52.329% * 0.2710% (0.22 0.02 1.49) = 0.540% QD ARG+ 53 - QD2 LEU 63 5.32 +/- 0.35 10.730% * 0.3022% (0.25 0.02 1.47) = 0.123% HA ILE 24 - QD2 LEU 63 7.10 +/- 0.26 1.854% * 1.0033% (0.83 0.02 7.25) = 0.071% HB2 TRP 67 - QD2 LEU 22 5.98 +/- 0.44 5.741% * 0.2995% (0.25 0.02 14.86) = 0.065% HD2 ARG+ 90 - QD2 LEU 63 9.03 +/- 1.14 0.535% * 1.0845% (0.89 0.02 0.02) = 0.022% HB2 TRP 50 - QD2 LEU 63 7.89 +/- 0.30 0.910% * 0.5718% (0.47 0.02 0.02) = 0.020% HB2 TRP 50 - QD2 LEU 22 10.93 +/- 0.59 0.144% * 0.6320% (0.52 0.02 0.02) = 0.003% HD2 ARG+ 90 - QD2 LEU 22 13.30 +/- 1.20 0.043% * 1.1986% (0.99 0.02 0.02) = 0.002% QD ARG+ 53 - QD2 LEU 22 11.40 +/- 0.29 0.104% * 0.3340% (0.28 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.07 A, kept. Peak 1755 (0.59, 3.51, 55.45 ppm): 5 chemical-shift based assignments, quality = 0.247, support = 6.22, residual support = 85.9: QD2 LEU 22 - HA GLU- 23 4.38 +/- 0.64 70.123% * 98.6426% (0.25 6.23 86.09) = 99.791% kept QG2 ILE 24 - HA GLU- 23 5.41 +/- 0.05 20.831% * 0.6179% (0.48 0.02 37.23) = 0.186% QD2 LEU 63 - HA GLU- 23 6.38 +/- 0.36 8.428% * 0.1718% (0.13 0.02 5.87) = 0.021% QD1 LEU 42 - HA GLU- 23 10.04 +/- 0.52 0.517% * 0.3165% (0.25 0.02 0.02) = 0.002% QD1 ILE 96 - HA GLU- 23 13.11 +/- 0.41 0.102% * 0.2512% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1756 (0.78, 3.51, 55.45 ppm): 6 chemical-shift based assignments, quality = 0.334, support = 0.0111, residual support = 47.8: HG LEU 22 - HA GLU- 23 5.19 +/- 1.07 40.234% * 18.7195% (0.60 0.02 86.09) = 55.492% kept QG2 VAL 61 - HA GLU- 23 5.62 +/- 0.14 19.173% * 21.2002% (0.68 0.02 0.02) = 29.948% HG13 ILE 24 - HA GLU- 23 5.01 +/- 0.52 40.059% * 4.7620% (0.15 0.02 37.23) = 14.055% T QG2 VAL 71 - HA GLU- 23 10.88 +/- 0.32 0.370% * 8.5811% (0.28 0.02 0.02) = 0.234% T HB2 LEU 76 - HA GLU- 23 13.42 +/- 0.47 0.105% * 19.9656% (0.64 0.02 0.02) = 0.154% QG2 ILE 96 - HA GLU- 23 14.76 +/- 0.43 0.059% * 26.7716% (0.86 0.02 0.02) = 0.117% Distance limit 5.50 A violated in 10 structures by 0.37 A, eliminated. Peak unassigned. Peak 1757 (3.49, 3.51, 55.45 ppm): 1 diagonal assignment: HA GLU- 23 - HA GLU- 23 (0.64) kept Peak 1758 (1.19, 1.71, 30.87 ppm): 7 chemical-shift based assignments, quality = 0.806, support = 3.33, residual support = 75.5: O HG3 GLU- 23 - HB2 GLU- 23 2.46 +/- 0.29 99.920% * 97.2881% (0.81 3.33 75.53) = 100.000% kept QE MET 54 - HB2 GLU- 23 8.81 +/- 0.35 0.058% * 0.6848% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB2 GLU- 23 12.68 +/- 0.72 0.007% * 0.3132% (0.43 0.02 0.02) = 0.000% QG1 VAL 65 - HB2 GLU- 23 12.19 +/- 0.43 0.008% * 0.1942% (0.27 0.02 0.02) = 0.000% HB3 LEU 42 - HB2 GLU- 23 13.55 +/- 0.31 0.005% * 0.2872% (0.40 0.02 0.02) = 0.000% QG2 THR 39 - HB2 GLU- 23 16.96 +/- 0.51 0.001% * 0.6265% (0.87 0.02 0.02) = 0.000% QG2 THR 4 - HB2 GLU- 23 21.04 +/- 2.78 0.000% * 0.6060% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1759 (4.75, 0.24, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.265, support = 0.0102, residual support = 1.7: HA THR 64 - QD1 LEU 22 8.05 +/- 0.33 60.137% * 25.6269% (0.52 0.02 3.35) = 50.835% kept HA LYS+ 55 - QD1 LEU 22 9.55 +/- 0.51 22.164% * 39.0031% (0.79 0.02 0.02) = 28.515% HA ILE 85 - QD1 LEU 22 9.97 +/- 0.46 17.699% * 35.3700% (0.72 0.02 0.02) = 20.650% Distance limit 5.50 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 1760 (5.34, 0.24, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.283, support = 0.0168, residual support = 0.0168: HA LEU 42 - QD1 LEU 22 7.51 +/- 0.82 82.436% * 52.4979% (0.34 0.02 0.02) = 83.837% kept HA THR 91 - QD1 LEU 22 9.72 +/- 0.76 17.564% * 47.5021% (0.31 0.02 0.02) = 16.163% Distance limit 5.50 A violated in 20 structures by 2.01 A, eliminated. Peak unassigned. Peak 1761 (6.12, 0.24, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1762 (6.61, 0.24, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (6.75, 0.24, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.46, support = 0.0121, residual support = 0.0121: QE TYR 97 - QD1 LEU 22 10.12 +/- 0.43 53.380% * 57.4443% (0.76 0.02 0.02) = 60.717% kept HN ASN 74 - QD1 LEU 22 10.41 +/- 1.03 46.620% * 42.5557% (0.56 0.02 0.02) = 39.283% Distance limit 5.50 A violated in 20 structures by 4.62 A, eliminated. Peak unassigned. Peak 1764 (7.11, 0.24, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.282, support = 0.0167, residual support = 0.0167: QD PHE 92 - QD1 LEU 22 4.61 +/- 0.54 93.379% * 14.9192% (0.34 0.02 0.02) = 83.284% kept QD PHE 28 - QD1 LEU 22 7.57 +/- 0.62 6.408% * 42.2096% (0.96 0.02 0.02) = 16.170% HD22 ASN 69 - QD1 LEU 22 12.83 +/- 1.09 0.213% * 42.8713% (0.97 0.02 0.02) = 0.546% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1765 (8.07, 0.24, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 7.24, residual support = 230.7: HN LEU 22 - QD1 LEU 22 4.24 +/- 0.29 96.926% * 99.2921% (0.91 7.24 230.76) = 99.992% kept HN MET 54 - QD1 LEU 22 7.73 +/- 0.62 2.939% * 0.2483% (0.83 0.02 0.02) = 0.008% HN ASP- 89 - QD1 LEU 22 13.79 +/- 0.61 0.091% * 0.2914% (0.97 0.02 0.02) = 0.000% HN ARG+ 48 - QD1 LEU 22 15.83 +/- 0.79 0.044% * 0.1683% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1766 (8.47, 0.24, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 6.93, residual support = 86.1: HN GLU- 23 - QD1 LEU 22 3.62 +/- 0.94 99.469% * 99.3802% (0.89 6.93 86.09) = 99.998% kept HN THR 91 - QD1 LEU 22 10.13 +/- 0.50 0.464% * 0.3027% (0.94 0.02 0.02) = 0.001% HN SER 46 - QD1 LEU 22 14.19 +/- 0.78 0.067% * 0.3171% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (4.76, 0.56, 23.09 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 3.94, residual support = 40.4: HA THR 64 - QD2 LEU 63 4.63 +/- 0.16 75.928% * 98.7564% (0.85 3.94 40.38) = 99.933% kept HA LYS+ 55 - QD2 LEU 63 5.74 +/- 0.14 21.075% * 0.1806% (0.31 0.02 13.64) = 0.051% HA THR 64 - QD2 LEU 22 8.64 +/- 0.21 1.853% * 0.5535% (0.94 0.02 3.35) = 0.014% HA LYS+ 55 - QD2 LEU 22 10.79 +/- 0.37 0.493% * 0.1996% (0.34 0.02 0.02) = 0.001% HA ILE 85 - QD2 LEU 22 11.30 +/- 0.55 0.382% * 0.1627% (0.28 0.02 0.02) = 0.001% HA ILE 85 - QD2 LEU 63 12.00 +/- 0.56 0.269% * 0.1472% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.12, 0.56, 23.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1771 (6.59, 0.56, 23.09 ppm): 2 chemical-shift based assignments, quality = 0.406, support = 0.0145, residual support = 0.0145: QE TYR 45 - QD2 LEU 22 10.83 +/- 0.66 70.273% * 52.4979% (0.56 0.02 0.02) = 72.319% kept QE TYR 45 - QD2 LEU 63 12.55 +/- 0.47 29.727% * 47.5021% (0.51 0.02 0.02) = 27.681% Distance limit 5.50 A violated in 20 structures by 5.33 A, eliminated. Peak unassigned. Peak 1772 (6.75, 0.56, 23.09 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QE TYR 97 - QD2 LEU 22 10.27 +/- 0.38 28.975% * 26.0200% (0.91 0.02 0.02) = 40.776% HN ASN 74 - QD2 LEU 22 10.26 +/- 0.63 30.281% * 21.5414% (0.76 0.02 0.02) = 35.279% HN ASN 74 - QD2 LEU 63 12.05 +/- 0.31 11.287% * 19.4915% (0.69 0.02 0.02) = 11.899% QE TYR 97 - QD2 LEU 63 13.98 +/- 0.22 4.574% * 23.5439% (0.83 0.02 0.02) = 5.825% QE TYR 31 - QD2 LEU 63 11.66 +/- 1.42 16.596% * 4.4667% (0.16 0.02 0.02) = 4.009% QE TYR 31 - QD2 LEU 22 12.79 +/- 1.27 8.287% * 4.9364% (0.17 0.02 0.02) = 2.213% Peak unassigned. Peak 1773 (7.13, 0.56, 23.09 ppm): 10 chemical-shift based assignments, quality = 0.629, support = 0.736, residual support = 14.6: HZ2 TRP 67 - QD2 LEU 22 3.26 +/- 0.68 66.201% * 83.9569% (0.64 0.75 14.86) = 98.170% kept QD PHE 92 - QD2 LEU 63 3.87 +/- 0.40 31.602% * 3.1038% (0.89 0.02 0.02) = 1.732% QD PHE 92 - QD2 LEU 22 6.56 +/- 0.42 1.141% * 3.4302% (0.98 0.02 0.02) = 0.069% HZ2 TRP 67 - QD2 LEU 63 8.09 +/- 0.20 0.307% * 2.0258% (0.58 0.02 1.49) = 0.011% QD PHE 28 - QD2 LEU 22 8.59 +/- 0.63 0.283% * 1.4228% (0.41 0.02 0.02) = 0.007% QD PHE 28 - QD2 LEU 63 9.07 +/- 0.79 0.195% * 1.2874% (0.37 0.02 0.02) = 0.004% HN PHE 32 - QD2 LEU 63 9.31 +/- 0.34 0.143% * 1.6476% (0.47 0.02 0.02) = 0.004% HD22 ASN 69 - QD2 LEU 63 10.39 +/- 0.98 0.087% * 0.6197% (0.18 0.02 0.02) = 0.001% HN PHE 32 - QD2 LEU 22 12.49 +/- 0.62 0.027% * 1.8208% (0.52 0.02 0.02) = 0.001% HD22 ASN 69 - QD2 LEU 22 13.35 +/- 0.76 0.015% * 0.6849% (0.20 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1774 (7.04, 0.56, 23.09 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 0.0177, residual support = 0.0177: QE PHE 32 - QD2 LEU 63 4.07 +/- 0.38 87.149% * 16.1946% (0.72 0.02 0.02) = 88.585% kept HN LYS+ 17 - QD2 LEU 22 6.15 +/- 0.46 8.545% * 12.6544% (0.56 0.02 0.69) = 6.787% QE PHE 32 - QD2 LEU 22 6.96 +/- 0.53 3.864% * 17.8978% (0.79 0.02 0.02) = 4.341% HN LYS+ 17 - QD2 LEU 63 10.92 +/- 0.30 0.252% * 11.4502% (0.51 0.02 0.02) = 0.181% HZ2 TRP 50 - QD2 LEU 63 13.01 +/- 0.28 0.096% * 7.5905% (0.34 0.02 0.02) = 0.046% HZ2 TRP 50 - QD2 LEU 22 14.01 +/- 0.71 0.060% * 8.3888% (0.37 0.02 0.02) = 0.031% HD2 HIS 99 - QD2 LEU 22 16.18 +/- 1.00 0.029% * 13.5569% (0.60 0.02 0.02) = 0.025% HD2 HIS 99 - QD2 LEU 63 20.96 +/- 1.04 0.006% * 12.2668% (0.54 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1775 (8.07, 0.56, 23.09 ppm): 8 chemical-shift based assignments, quality = 0.748, support = 5.34, residual support = 55.9: HN MET 54 - QD2 LEU 63 2.97 +/- 0.25 81.597% * 97.3292% (0.75 5.34 55.98) = 99.902% kept HN LEU 22 - QD2 LEU 22 4.32 +/- 0.19 9.451% * 0.4451% (0.91 0.02 230.76) = 0.053% HN LEU 22 - QD2 LEU 63 4.38 +/- 0.17 8.851% * 0.4027% (0.83 0.02 47.57) = 0.045% HN MET 54 - QD2 LEU 22 9.56 +/- 0.34 0.076% * 0.4027% (0.83 0.02 0.02) = 0.000% HN ASP- 89 - QD2 LEU 63 12.87 +/- 0.54 0.014% * 0.4276% (0.88 0.02 0.02) = 0.000% HN ASP- 89 - QD2 LEU 22 15.78 +/- 0.64 0.004% * 0.4726% (0.97 0.02 0.02) = 0.000% HN ARG+ 48 - QD2 LEU 63 15.32 +/- 0.24 0.005% * 0.2470% (0.51 0.02 0.02) = 0.000% HN ARG+ 48 - QD2 LEU 22 16.86 +/- 0.76 0.003% * 0.2730% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1779 (10.46, 0.56, 23.09 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 3.65, residual support = 14.9: HE1 TRP 67 - QD2 LEU 22 3.69 +/- 0.72 97.205% * 99.5069% (0.64 3.65 14.86) = 99.986% kept HE1 TRP 67 - QD2 LEU 63 7.14 +/- 0.22 2.795% * 0.4931% (0.58 0.02 1.49) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1780 (5.25, 3.51, 55.45 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 4.0, residual support = 11.4: T HA PHE 62 - HA GLU- 23 2.56 +/- 0.22 99.987% * 98.4885% (0.83 4.00 11.44) = 100.000% kept HA VAL 52 - HA GLU- 23 12.78 +/- 0.37 0.007% * 0.2643% (0.44 0.02 0.02) = 0.000% T HA ARG+ 90 - HA GLU- 23 15.70 +/- 0.39 0.002% * 0.4050% (0.68 0.02 0.02) = 0.000% HA THR 39 - HA GLU- 23 16.65 +/- 0.33 0.001% * 0.5779% (0.97 0.02 0.02) = 0.000% HA TYR 93 - HA GLU- 23 15.52 +/- 0.21 0.002% * 0.2643% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1781 (6.89, 3.51, 55.45 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 3.44, residual support = 11.4: QD PHE 62 - HA GLU- 23 4.77 +/- 0.18 100.000% *100.0000% (0.91 3.44 11.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1782 (8.35, 3.51, 55.45 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 6.26, residual support = 37.2: O HN ILE 24 - HA GLU- 23 2.24 +/- 0.01 99.983% * 99.3841% (0.79 6.26 37.23) = 100.000% kept HN LYS+ 20 - HA GLU- 23 9.56 +/- 0.12 0.016% * 0.3753% (0.94 0.02 0.02) = 0.000% HN GLY 5 - HA GLU- 23 22.25 +/- 1.47 0.000% * 0.2406% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1783 (8.90, 3.51, 55.45 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 2.94, residual support = 5.87: HN LEU 63 - HA GLU- 23 3.82 +/- 0.23 99.652% * 98.9132% (0.96 2.94 5.87) = 99.999% kept HN GLU- 16 - HA GLU- 23 11.45 +/- 0.54 0.154% * 0.6259% (0.89 0.02 0.02) = 0.001% HN VAL 65 - HA GLU- 23 11.39 +/- 0.31 0.149% * 0.2869% (0.41 0.02 0.02) = 0.000% HN ASP- 41 - HA GLU- 23 13.95 +/- 0.37 0.044% * 0.1740% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1785 (7.26, 1.71, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.916, support = 0.0197, residual support = 0.0197: HN ILE 14 - HB2 GLU- 23 8.60 +/- 0.80 97.482% * 38.6601% (0.93 0.02 0.02) = 98.405% kept QD PHE 36 - HB2 GLU- 23 16.43 +/- 0.29 2.268% * 22.6798% (0.55 0.02 0.02) = 1.343% HN SER 49 - HB2 GLU- 23 23.66 +/- 0.37 0.250% * 38.6601% (0.93 0.02 0.02) = 0.253% Distance limit 5.50 A violated in 20 structures by 3.10 A, eliminated. Peak unassigned. Peak 1786 (8.44, 1.71, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.215, support = 5.07, residual support = 75.5: O HN GLU- 23 - HB2 GLU- 23 2.99 +/- 0.09 99.995% * 96.8126% (0.21 5.07 75.53) = 100.000% kept HN PHE 36 - HB2 GLU- 23 17.57 +/- 0.33 0.002% * 1.7100% (0.96 0.02 0.02) = 0.000% HN THR 91 - HB2 GLU- 23 17.70 +/- 0.36 0.002% * 0.3001% (0.17 0.02 0.02) = 0.000% HN GLY 47 - HB2 GLU- 23 25.88 +/- 1.33 0.000% * 1.1772% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1788 (8.46, 3.51, 55.45 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 6.99, residual support = 75.5: O HN GLU- 23 - HA GLU- 23 2.87 +/- 0.02 99.991% * 99.3755% (0.98 6.99 75.53) = 100.000% kept HN THR 91 - HA GLU- 23 15.55 +/- 0.37 0.004% * 0.2867% (0.99 0.02 0.02) = 0.000% HN PHE 36 - HA GLU- 23 15.54 +/- 0.28 0.004% * 0.0567% (0.20 0.02 0.02) = 0.000% HN SER 46 - HA GLU- 23 22.51 +/- 0.42 0.000% * 0.2810% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1789 (8.46, 0.56, 23.09 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 7.6, residual support = 86.1: HN GLU- 23 - QD2 LEU 22 2.27 +/- 0.63 99.516% * 98.6773% (0.98 7.60 86.09) = 99.999% kept HN GLU- 23 - QD2 LEU 63 6.99 +/- 0.31 0.360% * 0.2351% (0.89 0.02 5.87) = 0.001% HN THR 91 - QD2 LEU 63 8.86 +/- 0.33 0.077% * 0.2372% (0.90 0.02 0.02) = 0.000% HN THR 91 - QD2 LEU 22 12.19 +/- 0.44 0.012% * 0.2621% (0.99 0.02 0.02) = 0.000% HN SER 46 - QD2 LEU 22 15.16 +/- 0.77 0.005% * 0.2569% (0.97 0.02 0.02) = 0.000% HN PHE 36 - QD2 LEU 63 10.84 +/- 0.24 0.024% * 0.0469% (0.18 0.02 0.02) = 0.000% HN SER 46 - QD2 LEU 63 14.71 +/- 0.39 0.004% * 0.2325% (0.88 0.02 0.02) = 0.000% HN PHE 36 - QD2 LEU 22 15.58 +/- 0.52 0.002% * 0.0519% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1790 (8.46, 1.46, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 4.35, residual support = 75.5: O HN GLU- 23 - HB3 GLU- 23 2.25 +/- 0.04 99.999% * 99.0004% (0.96 4.35 75.53) = 100.000% kept HN THR 91 - HB3 GLU- 23 17.24 +/- 0.37 0.000% * 0.4589% (0.97 0.02 0.02) = 0.000% HN SER 46 - HB3 GLU- 23 22.92 +/- 0.44 0.000% * 0.4498% (0.95 0.02 0.02) = 0.000% HN PHE 36 - HB3 GLU- 23 18.20 +/- 0.27 0.000% * 0.0908% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1791 (8.37, 1.20, 35.39 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 5.1, residual support = 37.2: HN ILE 24 - HG3 GLU- 23 3.88 +/- 0.17 99.872% * 99.3284% (0.19 5.10 37.23) = 99.999% kept HN LYS+ 20 - HG3 GLU- 23 11.85 +/- 0.18 0.128% * 0.6716% (0.33 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1792 (7.25, 1.20, 35.39 ppm): 3 chemical-shift based assignments, quality = 0.804, support = 0.0196, residual support = 0.0196: HN ILE 14 - HG3 GLU- 23 10.04 +/- 0.93 92.879% * 45.7724% (0.82 0.02 0.02) = 98.231% kept QD PHE 36 - HG3 GLU- 23 15.90 +/- 0.27 6.683% * 8.4553% (0.15 0.02 0.02) = 1.306% HN SER 49 - HG3 GLU- 23 24.90 +/- 0.37 0.438% * 45.7724% (0.82 0.02 0.02) = 0.463% Distance limit 5.50 A violated in 20 structures by 4.54 A, eliminated. Peak unassigned. Peak 1793 (8.35, 3.42, 57.41 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 8.51, residual support = 209.0: O HN ILE 24 - HA ILE 24 2.94 +/- 0.00 99.983% * 99.5464% (0.79 8.51 209.02) = 100.000% kept HN LYS+ 20 - HA ILE 24 12.78 +/- 0.12 0.015% * 0.2764% (0.94 0.02 0.02) = 0.000% HN GLY 5 - HA ILE 24 18.20 +/- 1.53 0.002% * 0.1772% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1795 (1.79, 3.42, 57.41 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 6.63, residual support = 88.5: O T HD3 PRO 25 - HA ILE 24 2.53 +/- 0.20 99.908% * 94.8216% (0.22 6.63 88.45) = 99.999% kept HB3 LYS+ 17 - HA ILE 24 9.64 +/- 1.01 0.043% * 1.1518% (0.89 0.02 0.02) = 0.001% HG LEU 42 - HA ILE 24 12.09 +/- 1.01 0.011% * 1.2394% (0.96 0.02 0.02) = 0.000% HG LEU 82 - HA ILE 24 10.28 +/- 0.61 0.025% * 0.5280% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 53 - HA ILE 24 14.02 +/- 0.61 0.004% * 1.2149% (0.94 0.02 0.02) = 0.000% HD2 LYS+ 55 - HA ILE 24 13.72 +/- 0.40 0.004% * 0.4381% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA ILE 24 14.88 +/- 0.60 0.003% * 0.3202% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA ILE 24 15.40 +/- 0.36 0.002% * 0.2859% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1796 (1.08, 3.42, 57.41 ppm): 5 chemical-shift based assignments, quality = 0.601, support = 5.69, residual support = 209.0: O T HG12 ILE 24 - HA ILE 24 3.06 +/- 0.50 99.697% * 99.0813% (0.60 5.69 209.02) = 99.999% kept T QG1 VAL 52 - HA ILE 24 9.09 +/- 0.22 0.195% * 0.4594% (0.79 0.02 0.02) = 0.001% HG13 ILE 14 - HA ILE 24 10.69 +/- 1.03 0.083% * 0.2572% (0.44 0.02 0.02) = 0.000% HG13 ILE 85 - HA ILE 24 14.12 +/- 1.16 0.018% * 0.0885% (0.15 0.02 0.02) = 0.000% HG13 ILE 95 - HA ILE 24 15.74 +/- 0.34 0.008% * 0.1135% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1797 (0.80, 3.42, 57.41 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 6.75, residual support = 209.0: O T HG13 ILE 24 - HA ILE 24 2.55 +/- 0.48 96.572% * 99.0189% (0.96 6.75 209.02) = 99.992% kept HG LEU 22 - HA ILE 24 5.44 +/- 1.09 2.489% * 0.2433% (0.79 0.02 2.86) = 0.006% QG2 VAL 61 - HA ILE 24 5.99 +/- 0.18 0.892% * 0.2207% (0.72 0.02 9.78) = 0.002% QD1 ILE 14 - HA ILE 24 10.66 +/- 0.53 0.034% * 0.1249% (0.41 0.02 0.02) = 0.000% HB2 LEU 76 - HA ILE 24 14.16 +/- 0.47 0.005% * 0.2322% (0.76 0.02 0.02) = 0.000% QG2 ILE 96 - HA ILE 24 13.93 +/- 0.46 0.006% * 0.1599% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (0.32, 3.42, 57.41 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 7.31, residual support = 209.0: T QD1 ILE 24 - HA ILE 24 3.40 +/- 0.19 97.746% * 99.1051% (0.76 7.31 209.02) = 99.992% kept QD1 LEU 63 - HA ILE 24 6.67 +/- 0.37 1.926% * 0.3541% (0.99 0.02 7.25) = 0.007% QG1 VAL 71 - HA ILE 24 10.15 +/- 0.34 0.151% * 0.3541% (0.99 0.02 0.02) = 0.001% QG1 VAL 7 - HA ILE 24 9.86 +/- 0.62 0.177% * 0.1867% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1800 (0.33, 1.83, 37.30 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 5.59, residual support = 209.0: O T QD1 ILE 24 - HB ILE 24 2.04 +/- 0.12 84.702% * 98.8061% (1.00 5.59 209.02) = 99.988% kept T QD1 ILE 24 - QB MET 54 3.01 +/- 0.48 12.874% * 0.0662% (0.19 0.02 0.02) = 0.010% QD1 LEU 63 - QB MET 54 3.90 +/- 0.31 2.022% * 0.0507% (0.14 0.02 55.98) = 0.001% QD1 LEU 63 - HB ILE 24 6.05 +/- 0.36 0.138% * 0.2709% (0.76 0.02 7.25) = 0.000% T QD1 ILE 24 - HB3 LYS+ 11 6.04 +/- 0.57 0.146% * 0.1562% (0.44 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 LYS+ 11 7.21 +/- 0.92 0.055% * 0.1196% (0.34 0.02 0.02) = 0.000% QG1 VAL 71 - HB3 LYS+ 11 8.24 +/- 0.81 0.023% * 0.1196% (0.34 0.02 0.02) = 0.000% QG1 VAL 71 - HB ILE 24 10.61 +/- 0.31 0.005% * 0.2709% (0.76 0.02 0.02) = 0.000% QG1 VAL 71 - QB MET 54 8.89 +/- 0.43 0.013% * 0.0507% (0.14 0.02 0.02) = 0.000% QG1 VAL 7 - HB ILE 24 9.57 +/- 0.57 0.009% * 0.0547% (0.15 0.02 0.02) = 0.000% T QG1 VAL 7 - QB MET 54 9.45 +/- 0.63 0.010% * 0.0102% (0.03 0.02 0.02) = 0.000% T QG1 VAL 7 - HB3 LYS+ 11 11.53 +/- 0.83 0.003% * 0.0241% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1801 (0.80, 1.83, 37.30 ppm): 18 chemical-shift based assignments, quality = 0.783, support = 4.17, residual support = 204.4: O HG13 ILE 24 - HB ILE 24 2.92 +/- 0.09 64.373% * 86.0936% (0.80 4.26 209.02) = 97.799% kept QG2 VAL 61 - QB MET 54 4.06 +/- 0.39 10.927% * 10.6018% (0.17 2.43 29.91) = 2.044% QG2 VAL 61 - HB ILE 24 3.76 +/- 0.14 14.530% * 0.4654% (0.92 0.02 9.78) = 0.119% HG LEU 22 - HB3 LYS+ 11 5.02 +/- 0.96 4.189% * 0.2148% (0.43 0.02 14.75) = 0.016% HG LEU 22 - HB ILE 24 6.27 +/- 1.22 1.411% * 0.4866% (0.97 0.02 2.86) = 0.012% HG13 ILE 24 - HB3 LYS+ 11 5.59 +/- 0.69 1.813% * 0.1783% (0.35 0.02 0.02) = 0.006% HG13 ILE 24 - QB MET 54 5.45 +/- 0.56 1.801% * 0.0756% (0.15 0.02 0.02) = 0.002% HG LEU 22 - QB MET 54 6.86 +/- 1.03 0.631% * 0.0911% (0.18 0.02 0.02) = 0.001% QD1 ILE 14 - HB3 LYS+ 11 8.13 +/- 0.79 0.177% * 0.0496% (0.10 0.02 0.02) = 0.000% QG2 VAL 61 - HB3 LYS+ 11 10.07 +/- 0.48 0.040% * 0.2055% (0.41 0.02 0.02) = 0.000% QG2 ILE 96 - HB3 LYS+ 11 10.08 +/- 0.64 0.041% * 0.1701% (0.34 0.02 0.02) = 0.000% HB2 LEU 76 - HB3 LYS+ 11 10.85 +/- 0.99 0.028% * 0.2106% (0.42 0.02 0.02) = 0.000% HB2 LEU 76 - HB ILE 24 15.22 +/- 0.42 0.003% * 0.4770% (0.95 0.02 0.02) = 0.000% QD1 ILE 14 - HB ILE 24 12.45 +/- 0.48 0.011% * 0.1123% (0.22 0.02 0.02) = 0.000% QG2 ILE 96 - HB ILE 24 15.53 +/- 0.46 0.003% * 0.3853% (0.76 0.02 0.02) = 0.000% HB2 LEU 76 - QB MET 54 13.47 +/- 0.58 0.007% * 0.0893% (0.18 0.02 0.02) = 0.000% QG2 ILE 96 - QB MET 54 14.71 +/- 0.34 0.004% * 0.0721% (0.14 0.02 0.02) = 0.000% QD1 ILE 14 - QB MET 54 13.13 +/- 0.65 0.008% * 0.0210% (0.04 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1803 (1.06, 0.61, 57.73 ppm): 3 chemical-shift based assignments, quality = 0.418, support = 0.0101, residual support = 0.0101: T QG1 VAL 52 - QG2 ILE 24 7.44 +/- 0.23 38.221% * 39.3483% (0.83 0.02 0.02) = 50.526% kept HG2 LYS+ 56 - QG2 ILE 24 6.98 +/- 1.39 57.992% * 22.9302% (0.48 0.02 0.02) = 44.674% HG13 ILE 85 - QG2 ILE 24 11.35 +/- 0.99 3.788% * 37.7215% (0.79 0.02 0.02) = 4.800% Distance limit 5.50 A violated in 20 structures by 1.94 A, eliminated. Peak unassigned. Peak 1804 (1.54, 0.61, 57.73 ppm): 4 chemical-shift based assignments, quality = 0.221, support = 3.32, residual support = 37.2: HG2 GLU- 23 - QG2 ILE 24 4.94 +/- 0.07 92.545% * 95.1575% (0.22 3.33 37.23) = 99.950% kept QG ARG+ 90 - QG2 ILE 24 7.84 +/- 0.68 6.522% * 0.3967% (0.15 0.02 0.02) = 0.029% HG12 ILE 85 - QG2 ILE 24 10.79 +/- 0.44 0.878% * 1.9647% (0.76 0.02 0.02) = 0.020% HG2 LYS+ 72 - QG2 ILE 24 17.07 +/- 0.25 0.055% * 2.4811% (0.96 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1805 (1.79, 0.61, 57.73 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 6.49, residual support = 88.5: T HD3 PRO 25 - QG2 ILE 24 1.81 +/- 0.35 99.963% * 94.7136% (0.22 6.49 88.45) = 100.000% kept T HG LEU 42 - QG2 ILE 24 9.96 +/- 0.81 0.007% * 1.2653% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 17 - QG2 ILE 24 10.20 +/- 0.88 0.007% * 1.1758% (0.89 0.02 0.02) = 0.000% T HG2 ARG+ 53 - QG2 ILE 24 10.59 +/- 0.56 0.005% * 1.2402% (0.94 0.02 0.02) = 0.000% T HG LEU 82 - QG2 ILE 24 10.20 +/- 0.59 0.009% * 0.5390% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 55 - QG2 ILE 24 10.70 +/- 0.49 0.005% * 0.4472% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 ILE 24 11.34 +/- 0.58 0.003% * 0.3269% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG2 ILE 24 14.07 +/- 0.26 0.001% * 0.2919% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1806 (2.66, 0.61, 57.73 ppm): 5 chemical-shift based assignments, quality = 0.482, support = 5.7, residual support = 88.5: T HD2 PRO 25 - QG2 ILE 24 2.71 +/- 0.34 99.940% * 98.8256% (0.48 5.70 88.45) = 100.000% kept HG2 MET 10 - QG2 ILE 24 10.00 +/- 0.48 0.046% * 0.2199% (0.31 0.02 0.02) = 0.000% HB3 ASP- 73 - QG2 ILE 24 16.12 +/- 0.40 0.003% * 0.5705% (0.79 0.02 0.02) = 0.000% QB ASP- 3 - QG2 ILE 24 13.42 +/- 1.92 0.010% * 0.1410% (0.20 0.02 0.02) = 0.000% QG MET 101 - QG2 ILE 24 19.23 +/- 1.46 0.001% * 0.2430% (0.34 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1807 (2.80, 0.61, 57.73 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 2.97, residual support = 19.8: T HB2 PHE 28 - QG2 ILE 24 3.10 +/- 0.38 97.666% * 97.6884% (0.72 2.97 19.78) = 99.988% kept HB2 TYR 31 - QG2 ILE 24 6.50 +/- 0.87 1.795% * 0.3726% (0.41 0.02 0.02) = 0.007% HB3 PHE 92 - QG2 ILE 24 7.85 +/- 0.36 0.480% * 0.9063% (0.99 0.02 0.02) = 0.005% T HB2 TYR 81 - QG2 ILE 24 11.29 +/- 0.62 0.053% * 0.6926% (0.76 0.02 0.02) = 0.000% T HB2 ASP- 73 - QG2 ILE 24 16.21 +/- 0.50 0.006% * 0.3401% (0.37 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1808 (3.42, 0.61, 57.73 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 7.62, residual support = 209.0: O T HA ILE 24 - QG2 ILE 24 2.56 +/- 0.08 99.841% * 99.3867% (0.96 7.62 209.02) = 100.000% kept HD2 ARG+ 90 - QG2 ILE 24 8.30 +/- 0.83 0.110% * 0.2067% (0.76 0.02 0.02) = 0.000% HB2 TRP 67 - QG2 ILE 24 9.32 +/- 0.35 0.044% * 0.1640% (0.60 0.02 0.02) = 0.000% HB2 TRP 50 - QG2 ILE 24 13.41 +/- 0.31 0.005% * 0.2425% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1809 (2.63, 3.42, 57.41 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 5.97, residual support = 88.5: O T HD2 PRO 25 - HA ILE 24 2.00 +/- 0.19 99.994% * 98.7461% (0.86 5.97 88.45) = 100.000% kept HG2 MET 10 - HA ILE 24 11.02 +/- 0.40 0.004% * 0.3739% (0.97 0.02 0.02) = 0.000% HB2 ASP- 41 - HA ILE 24 15.52 +/- 0.42 0.001% * 0.2007% (0.52 0.02 0.02) = 0.000% HA VAL 71 - HA ILE 24 14.39 +/- 0.49 0.001% * 0.0951% (0.25 0.02 0.02) = 0.000% HB3 ASP- 73 - HA ILE 24 18.52 +/- 0.49 0.000% * 0.2160% (0.56 0.02 0.02) = 0.000% QG MET 101 - HA ILE 24 21.43 +/- 1.49 0.000% * 0.3681% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1810 (0.59, 1.09, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 6.62, residual support = 209.0: O QG2 ILE 24 - HG12 ILE 24 2.45 +/- 0.38 99.866% * 99.6583% (0.72 6.62 209.02) = 100.000% kept QD1 LEU 42 - HG12 ILE 24 8.02 +/- 0.57 0.118% * 0.1860% (0.44 0.02 0.02) = 0.000% QD1 ILE 96 - HG12 ILE 24 11.51 +/- 0.54 0.016% * 0.1557% (0.37 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1811 (0.31, 1.09, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.521, support = 6.33, residual support = 209.0: O T QD1 ILE 24 - HG12 ILE 24 2.14 +/- 0.01 98.890% * 98.4863% (0.52 6.33 209.02) = 99.994% kept QD1 LEU 63 - HG12 ILE 24 4.63 +/- 0.34 1.070% * 0.5307% (0.89 0.02 7.25) = 0.006% QG1 VAL 7 - HG12 ILE 24 9.03 +/- 1.03 0.023% * 0.4523% (0.76 0.02 0.02) = 0.000% QG1 VAL 71 - HG12 ILE 24 9.08 +/- 0.51 0.018% * 0.5307% (0.89 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1812 (0.31, 0.81, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.521, support = 6.41, residual support = 209.0: O T QD1 ILE 24 - HG13 ILE 24 2.14 +/- 0.02 98.978% * 98.5048% (0.52 6.41 209.02) = 99.995% kept QD1 LEU 63 - HG13 ILE 24 4.77 +/- 0.41 0.985% * 0.5242% (0.89 0.02 7.25) = 0.005% QG1 VAL 71 - HG13 ILE 24 8.91 +/- 0.36 0.020% * 0.5242% (0.89 0.02 0.02) = 0.000% QG1 VAL 7 - HG13 ILE 24 9.23 +/- 0.58 0.017% * 0.4467% (0.76 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1813 (0.59, 0.81, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 6.7, residual support = 209.0: O QG2 ILE 24 - HG13 ILE 24 2.55 +/- 0.27 99.846% * 99.6628% (0.72 6.70 209.02) = 100.000% kept QD1 LEU 42 - HG13 ILE 24 8.07 +/- 0.57 0.137% * 0.1835% (0.44 0.02 0.02) = 0.000% T QD1 ILE 96 - HG13 ILE 24 11.21 +/- 0.42 0.017% * 0.1537% (0.37 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1814 (1.06, 0.81, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.724, support = 0.0175, residual support = 0.0175: QG1 VAL 52 - HG13 ILE 24 7.25 +/- 0.31 81.632% * 39.3483% (0.83 0.02 0.02) = 87.412% kept HG2 LYS+ 56 - HG13 ILE 24 10.08 +/- 1.38 15.570% * 22.9302% (0.48 0.02 0.02) = 9.716% HG13 ILE 85 - HG13 ILE 24 13.02 +/- 0.93 2.798% * 37.7215% (0.79 0.02 0.02) = 2.872% Distance limit 4.88 A violated in 20 structures by 2.36 A, eliminated. Peak unassigned. Peak 1815 (1.79, 0.81, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 5.73, residual support = 88.4: HD3 PRO 25 - HG13 ILE 24 3.82 +/- 0.35 98.266% * 94.0573% (0.22 5.73 88.45) = 99.980% kept HB3 LYS+ 17 - HG13 ILE 24 9.86 +/- 1.39 0.522% * 1.3218% (0.89 0.02 0.02) = 0.007% HG LEU 42 - HG13 ILE 24 9.81 +/- 0.92 0.434% * 1.4224% (0.96 0.02 0.02) = 0.007% HG LEU 82 - HG13 ILE 24 9.71 +/- 0.62 0.449% * 0.6059% (0.41 0.02 0.02) = 0.003% HG2 ARG+ 53 - HG13 ILE 24 11.90 +/- 0.57 0.123% * 1.3942% (0.94 0.02 0.02) = 0.002% HD2 LYS+ 55 - HG13 ILE 24 12.54 +/- 0.42 0.088% * 0.5027% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG13 ILE 24 12.86 +/- 0.53 0.077% * 0.3675% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG13 ILE 24 14.29 +/- 0.46 0.040% * 0.3281% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1816 (1.79, 1.09, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 5.46, residual support = 88.4: HD3 PRO 25 - HG12 ILE 24 4.02 +/- 0.14 97.765% * 93.7840% (0.22 5.46 88.45) = 99.972% kept HG LEU 42 - HG12 ILE 24 9.74 +/- 1.11 0.739% * 1.4878% (0.96 0.02 0.02) = 0.012% HB3 LYS+ 17 - HG12 ILE 24 10.20 +/- 1.34 0.504% * 1.3826% (0.89 0.02 0.02) = 0.008% HG2 ARG+ 53 - HG12 ILE 24 11.37 +/- 0.84 0.210% * 1.4583% (0.94 0.02 0.02) = 0.003% HG LEU 82 - HG12 ILE 24 10.22 +/- 0.96 0.460% * 0.6338% (0.41 0.02 0.02) = 0.003% HD2 LYS+ 55 - HG12 ILE 24 12.08 +/- 0.56 0.140% * 0.5259% (0.34 0.02 0.02) = 0.001% HG3 ARG+ 53 - HG12 ILE 24 12.30 +/- 0.81 0.131% * 0.3844% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 20 - HG12 ILE 24 14.31 +/- 0.49 0.051% * 0.3432% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1817 (3.42, 1.09, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 5.69, residual support = 209.0: O T HA ILE 24 - HG12 ILE 24 3.06 +/- 0.50 99.521% * 99.1815% (0.96 5.69 209.02) = 99.999% kept HB2 TRP 67 - HG12 ILE 24 8.50 +/- 0.48 0.288% * 0.2189% (0.60 0.02 0.02) = 0.001% HD2 ARG+ 90 - HG12 ILE 24 10.76 +/- 1.75 0.173% * 0.2759% (0.76 0.02 0.02) = 0.000% HB2 TRP 50 - HG12 ILE 24 13.70 +/- 0.41 0.018% * 0.3237% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1818 (3.41, 0.81, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 6.75, residual support = 209.0: O T HA ILE 24 - HG13 ILE 24 2.55 +/- 0.48 99.796% * 99.3518% (0.98 6.75 209.02) = 100.000% kept HB2 TRP 67 - HG13 ILE 24 8.60 +/- 0.43 0.134% * 0.1114% (0.37 0.02 0.02) = 0.000% HD2 ARG+ 90 - HG13 ILE 24 11.31 +/- 1.10 0.036% * 0.2808% (0.94 0.02 0.02) = 0.000% HB2 TRP 50 - HG13 ILE 24 13.90 +/- 0.46 0.007% * 0.2039% (0.68 0.02 0.02) = 0.000% QD ARG+ 53 - HG13 ILE 24 11.41 +/- 0.79 0.027% * 0.0520% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1819 (2.65, 0.33, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 5.98, residual support = 88.4: T HD2 PRO 25 - QD1 ILE 24 4.85 +/- 0.17 98.935% * 99.0674% (0.76 5.98 88.45) = 99.997% kept HG2 MET 10 - QD1 ILE 24 10.82 +/- 0.33 0.815% * 0.2453% (0.56 0.02 0.02) = 0.002% HB3 ASP- 73 - QD1 ILE 24 13.69 +/- 0.30 0.201% * 0.4246% (0.98 0.02 0.02) = 0.001% QG MET 101 - QD1 ILE 24 17.77 +/- 1.25 0.048% * 0.2627% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1820 (1.30, 0.33, 52.55 ppm): 6 chemical-shift based assignments, quality = 0.169, support = 0.537, residual support = 3.98: T HG LEU 63 - QD1 ILE 24 2.99 +/- 1.25 55.362% * 47.1623% (0.31 0.98 7.25) = 54.929% kept T HB3 LEU 63 - QD1 ILE 24 2.71 +/- 0.23 44.410% * 48.2378% (0.20 1.56 7.25) = 45.067% T QG LYS+ 60 - QD1 ILE 24 7.40 +/- 0.39 0.107% * 0.6966% (0.22 0.02 0.02) = 0.002% QG2 THR 51 - QD1 ILE 24 9.15 +/- 0.29 0.028% * 1.8977% (0.61 0.02 0.02) = 0.001% QB ALA 34 - QD1 ILE 24 7.92 +/- 0.23 0.077% * 0.4827% (0.15 0.02 0.02) = 0.001% T HG12 ILE 14 - QD1 ILE 24 10.08 +/- 1.06 0.017% * 1.5229% (0.49 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1822 (6.12, 0.61, 57.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1823 (7.08, 0.61, 57.73 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 0.0186, residual support = 0.0186: HN LYS+ 17 - QG2 ILE 24 12.41 +/- 0.37 85.774% * 69.3764% (0.44 0.02 0.02) = 93.178% kept HD22 ASN 69 - QG2 ILE 24 16.90 +/- 0.84 14.226% * 30.6236% (0.20 0.02 0.02) = 6.822% Distance limit 5.07 A violated in 20 structures by 7.35 A, eliminated. Peak unassigned. Peak 1824 (7.55, 0.61, 57.73 ppm): 3 chemical-shift based assignments, quality = 0.952, support = 0.746, residual support = 11.2: QD PHE 32 - QG2 ILE 24 3.28 +/- 0.31 79.951% * 95.5963% (0.96 0.75 11.22) = 99.526% kept HN ASN 29 - QG2 ILE 24 4.17 +/- 0.25 20.039% * 1.8145% (0.68 0.02 0.02) = 0.473% HN LYS+ 80 - QG2 ILE 24 15.06 +/- 0.58 0.010% * 2.5892% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1825 (8.03, 0.61, 57.73 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 3.79, residual support = 19.8: HN PHE 28 - QG2 ILE 24 4.00 +/- 0.18 74.581% * 99.1028% (0.98 3.79 19.78) = 99.949% kept HN LEU 26 - QG2 ILE 24 4.82 +/- 0.11 25.264% * 0.1466% (0.28 0.02 0.02) = 0.050% HN ASP- 87 - QG2 ILE 24 11.99 +/- 0.80 0.114% * 0.4867% (0.91 0.02 0.02) = 0.001% HN ASP- 44 - QG2 ILE 24 14.48 +/- 0.31 0.034% * 0.1466% (0.28 0.02 0.02) = 0.000% HN ARG+ 48 - QG2 ILE 24 19.23 +/- 0.32 0.006% * 0.1174% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1826 (8.35, 0.61, 57.73 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 8.35, residual support = 209.0: HN ILE 24 - QG2 ILE 24 3.73 +/- 0.09 99.860% * 99.5272% (0.64 8.35 209.02) = 100.000% kept HN LYS+ 20 - QG2 ILE 24 12.22 +/- 0.16 0.082% * 0.3077% (0.83 0.02 0.02) = 0.000% HN GLY 5 - QG2 ILE 24 13.33 +/- 1.19 0.058% * 0.1652% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (7.06, 1.09, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.134, support = 2.25, residual support = 11.2: QE PHE 32 - HG12 ILE 24 3.67 +/- 0.70 99.844% * 94.0392% (0.13 2.25 11.22) = 99.990% kept HN LYS+ 17 - HG12 ILE 24 12.67 +/- 1.00 0.156% * 5.9608% (0.96 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.35, 1.09, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.87, residual support = 209.0: HN ILE 24 - HG12 ILE 24 4.10 +/- 0.50 99.813% * 99.4259% (0.64 6.87 209.02) = 99.999% kept HN LYS+ 20 - HG12 ILE 24 12.08 +/- 0.66 0.163% * 0.3736% (0.83 0.02 0.02) = 0.001% HN GLY 5 - HG12 ILE 24 17.67 +/- 1.37 0.024% * 0.2005% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (8.36, 0.81, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.372, support = 6.99, residual support = 209.0: HN ILE 24 - HG13 ILE 24 3.94 +/- 0.37 99.846% * 99.4021% (0.37 6.99 209.02) = 99.999% kept HN LYS+ 20 - HG13 ILE 24 11.94 +/- 0.39 0.136% * 0.4292% (0.56 0.02 0.02) = 0.001% HN GLY 5 - HG13 ILE 24 17.77 +/- 1.56 0.018% * 0.1688% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (5.34, 0.33, 52.55 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 0.0137, residual support = 0.0137: HA LEU 42 - QD1 ILE 24 8.27 +/- 0.31 66.048% * 52.9410% (0.22 0.02 0.02) = 68.637% kept HA THR 91 - QD1 ILE 24 9.25 +/- 0.43 33.952% * 47.0590% (0.20 0.02 0.02) = 31.363% Distance limit 5.50 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 1831 (6.12, 0.33, 52.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1832 (6.75, 0.33, 52.55 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 0.013, residual support = 0.013: QE TYR 97 - QD1 ILE 24 12.47 +/- 0.34 57.604% * 57.9866% (0.72 0.02 0.02) = 65.221% kept HN ASN 74 - QD1 ILE 24 13.13 +/- 0.27 42.396% * 42.0134% (0.52 0.02 0.02) = 34.779% Distance limit 5.50 A violated in 20 structures by 6.97 A, eliminated. Peak unassigned. Peak 1833 (7.05, 0.33, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 2.25, residual support = 11.2: QE PHE 32 - QD1 ILE 24 2.88 +/- 0.31 99.910% * 97.8884% (0.56 2.25 11.22) = 99.999% kept HN LYS+ 17 - QD1 ILE 24 9.77 +/- 0.60 0.084% * 1.2306% (0.80 0.02 0.02) = 0.001% HZ2 TRP 50 - QD1 ILE 24 15.28 +/- 0.26 0.005% * 0.3041% (0.20 0.02 0.02) = 0.000% HD2 HIS 99 - QD1 ILE 24 20.18 +/- 0.99 0.001% * 0.5768% (0.37 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1834 (8.36, 0.33, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 7.53, residual support = 209.0: HN ILE 24 - QD1 ILE 24 2.76 +/- 0.45 99.873% * 99.4448% (0.37 7.53 209.02) = 100.000% kept HN LYS+ 20 - QD1 ILE 24 8.83 +/- 0.36 0.118% * 0.3985% (0.56 0.02 0.02) = 0.000% HN GLY 5 - QD1 ILE 24 16.05 +/- 1.32 0.009% * 0.1567% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1835 (8.89, 0.33, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.798, support = 3.61, residual support = 7.25: HN LEU 63 - QD1 ILE 24 3.24 +/- 0.31 82.755% * 99.1254% (0.80 3.61 7.25) = 99.924% kept HN PHE 62 - QD1 ILE 24 4.22 +/- 0.27 17.188% * 0.3604% (0.52 0.02 12.39) = 0.075% HN GLU- 16 - QD1 ILE 24 11.64 +/- 0.58 0.040% * 0.2571% (0.37 0.02 0.02) = 0.000% HN GLY 79 - QD1 ILE 24 13.62 +/- 0.41 0.017% * 0.2571% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1836 (3.40, 2.64, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 5.97, residual support = 88.5: O T HA ILE 24 - HD2 PRO 25 2.00 +/- 0.19 99.997% * 98.8019% (0.41 5.97 88.45) = 100.000% kept HD2 ARG+ 90 - HD2 PRO 25 13.02 +/- 0.93 0.002% * 0.5532% (0.69 0.02 0.02) = 0.000% QD ARG+ 53 - HD2 PRO 25 14.41 +/- 0.87 0.001% * 0.6449% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1837 (2.64, 1.82, 50.28 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 6.94, residual support = 112.6: O T HD2 PRO 25 - HD3 PRO 25 1.75 +/- 0.00 99.997% * 98.9548% (0.89 6.94 112.60) = 100.000% kept T HG2 MET 10 - HD3 PRO 25 10.62 +/- 0.47 0.002% * 0.3151% (0.99 0.02 0.02) = 0.000% HB2 ASP- 41 - HD3 PRO 25 15.62 +/- 0.68 0.000% * 0.1548% (0.49 0.02 0.02) = 0.000% HA VAL 71 - HD3 PRO 25 15.90 +/- 0.54 0.000% * 0.0708% (0.22 0.02 0.02) = 0.000% HB3 ASP- 73 - HD3 PRO 25 19.71 +/- 0.57 0.000% * 0.1928% (0.61 0.02 0.02) = 0.000% QG MET 101 - HD3 PRO 25 22.41 +/- 1.61 0.000% * 0.3117% (0.98 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1838 (3.40, 1.82, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 6.63, residual support = 88.5: O T HA ILE 24 - HD3 PRO 25 2.53 +/- 0.20 99.982% * 98.9206% (0.41 6.63 88.45) = 100.000% kept T HD2 ARG+ 90 - HD3 PRO 25 11.75 +/- 1.15 0.014% * 0.4984% (0.69 0.02 0.02) = 0.000% T QD ARG+ 53 - HD3 PRO 25 13.78 +/- 0.95 0.005% * 0.5810% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1839 (6.11, 1.82, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.222, support = 1.86, residual support = 4.26: T QD PHE 9 - HD3 PRO 25 4.31 +/- 0.33 99.661% * 98.8108% (0.22 1.86 4.26) = 99.996% kept HZ3 TRP 67 - HD3 PRO 25 11.42 +/- 0.60 0.339% * 1.1892% (0.25 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1840 (6.11, 2.64, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.222, support = 0.75, residual support = 4.26: QD PHE 9 - HD2 PRO 25 4.64 +/- 0.32 99.413% * 97.0999% (0.22 0.75 4.26) = 99.982% kept HZ3 TRP 67 - HD2 PRO 25 11.08 +/- 0.60 0.587% * 2.9001% (0.25 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1841 (4.52, 4.16, 63.62 ppm): 4 chemical-shift based assignments, quality = 0.091, support = 2.56, residual support = 24.6: HB2 SER 18 - HA SER 19 4.10 +/- 0.12 98.520% * 87.2945% (0.09 2.56 24.59) = 99.955% kept HA LEU 22 - HA PRO 25 10.36 +/- 0.05 0.387% * 6.9524% (0.93 0.02 0.02) = 0.031% HA LEU 22 - HA SER 19 8.77 +/- 0.31 1.072% * 0.9986% (0.13 0.02 0.02) = 0.012% HB2 SER 18 - HA PRO 25 16.98 +/- 0.71 0.021% * 4.7545% (0.63 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1842 (7.03, 4.16, 63.62 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 0.0192, residual support = 0.0192: QE PHE 32 - HA PRO 25 5.70 +/- 0.47 52.550% * 30.5755% (0.96 0.02 0.02) = 95.953% kept HN LYS+ 17 - HA SER 19 5.79 +/- 0.17 47.004% * 1.3829% (0.04 0.02 13.09) = 3.882% HN LYS+ 17 - HA PRO 25 15.04 +/- 0.43 0.152% * 9.6277% (0.30 0.02 0.02) = 0.087% QE PHE 32 - HA SER 19 15.51 +/- 0.43 0.128% * 4.3918% (0.14 0.02 0.02) = 0.033% HZ2 TRP 50 - HA SER 19 15.54 +/- 0.77 0.131% * 2.8985% (0.09 0.02 0.02) = 0.023% HZ2 TRP 50 - HA PRO 25 25.16 +/- 0.43 0.007% * 20.1790% (0.63 0.02 0.02) = 0.008% HD2 HIS 99 - HA PRO 25 26.76 +/- 1.28 0.005% * 27.0579% (0.85 0.02 0.02) = 0.008% HD2 HIS 99 - HA SER 19 20.84 +/- 1.58 0.024% * 3.8866% (0.12 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 10 structures by 0.29 A, eliminated. Peak unassigned. Peak 1843 (8.23, 4.16, 63.62 ppm): 6 chemical-shift based assignments, quality = 0.0854, support = 3.64, residual support = 9.12: O HN SER 19 - HA SER 19 2.71 +/- 0.02 99.994% * 88.7339% (0.09 3.64 9.12) = 100.000% kept HN SER 19 - HA PRO 25 16.69 +/- 0.22 0.002% * 3.3908% (0.59 0.02 0.02) = 0.000% HN ILE 96 - HA PRO 25 20.00 +/- 0.49 0.001% * 5.1607% (0.90 0.02 0.02) = 0.000% HN GLU- 6 - HA PRO 25 17.09 +/- 1.09 0.002% * 1.7255% (0.30 0.02 0.02) = 0.000% HN ILE 96 - HA SER 19 16.67 +/- 0.55 0.002% * 0.7413% (0.13 0.02 0.02) = 0.000% HN GLU- 6 - HA SER 19 29.65 +/- 0.88 0.000% * 0.2478% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1844 (8.32, 4.16, 63.62 ppm): 10 chemical-shift based assignments, quality = 0.333, support = 4.71, residual support = 88.2: HN ILE 24 - HA PRO 25 5.00 +/- 0.03 11.771% * 97.4274% (0.33 4.72 88.45) = 99.734% kept O HN LYS+ 20 - HA SER 19 3.57 +/- 0.06 88.170% * 0.0344% (0.03 0.02 11.47) = 0.264% HN VAL 7 - HA PRO 25 15.24 +/- 0.62 0.015% * 0.7335% (0.59 0.02 0.02) = 0.001% HN ALA 2 - HA PRO 25 18.54 +/- 2.93 0.008% * 0.5886% (0.48 0.02 0.02) = 0.000% HN GLY 5 - HA PRO 25 18.12 +/- 1.76 0.006% * 0.6362% (0.52 0.02 0.02) = 0.000% HN LYS+ 20 - HA PRO 25 16.19 +/- 0.10 0.010% * 0.2393% (0.19 0.02 0.02) = 0.000% HN ILE 24 - HA SER 19 14.64 +/- 0.29 0.019% * 0.0593% (0.05 0.02 0.02) = 0.000% HN VAL 7 - HA SER 19 25.78 +/- 0.66 0.001% * 0.1054% (0.09 0.02 0.02) = 0.000% HN GLY 5 - HA SER 19 31.40 +/- 1.33 0.000% * 0.0914% (0.07 0.02 0.02) = 0.000% HN ALA 2 - HA SER 19 34.08 +/- 2.52 0.000% * 0.0845% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1845 (8.00, 4.16, 63.62 ppm): 12 chemical-shift based assignments, quality = 0.749, support = 5.23, residual support = 30.3: O HN LEU 26 - HA PRO 25 2.33 +/- 0.04 99.018% * 97.5231% (0.75 5.23 30.28) = 99.999% kept HN SER 18 - HA SER 19 5.04 +/- 0.09 0.970% * 0.0687% (0.14 0.02 24.59) = 0.001% HN ALA 34 - HA PRO 25 13.68 +/- 0.33 0.002% * 0.4077% (0.82 0.02 0.02) = 0.000% HN SER 18 - HA PRO 25 14.96 +/- 0.33 0.001% * 0.4784% (0.96 0.02 0.02) = 0.000% HD21 ASN 69 - HA SER 19 11.74 +/- 0.75 0.007% * 0.0699% (0.14 0.02 0.02) = 0.000% HN THR 4 - HA PRO 25 18.74 +/- 2.18 0.001% * 0.3730% (0.75 0.02 0.02) = 0.000% HN ASP- 44 - HA PRO 25 21.69 +/- 0.45 0.000% * 0.3730% (0.75 0.02 0.02) = 0.000% HD21 ASN 69 - HA PRO 25 23.38 +/- 0.80 0.000% * 0.4870% (0.98 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 19 17.46 +/- 0.81 0.001% * 0.0536% (0.11 0.02 0.02) = 0.000% HN LEU 26 - HA SER 19 21.14 +/- 0.31 0.000% * 0.0536% (0.11 0.02 0.02) = 0.000% HN ALA 34 - HA SER 19 22.45 +/- 0.44 0.000% * 0.0586% (0.12 0.02 0.02) = 0.000% HN THR 4 - HA SER 19 32.93 +/- 1.56 0.000% * 0.0536% (0.11 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1846 (8.01, 2.23, 32.25 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.36, residual support = 30.3: O HN LEU 26 - HB2 PRO 25 3.55 +/- 0.06 86.072% * 98.9469% (0.95 6.36 30.28) = 99.977% kept HN PHE 28 - HB2 PRO 25 4.84 +/- 0.19 13.887% * 0.1423% (0.43 0.02 21.11) = 0.023% HN SER 18 - HB2 PRO 25 15.37 +/- 0.31 0.013% * 0.1670% (0.51 0.02 0.02) = 0.000% HN ALA 34 - HB2 PRO 25 15.51 +/- 0.35 0.013% * 0.0980% (0.30 0.02 0.02) = 0.000% HN THR 4 - HB2 PRO 25 18.10 +/- 2.32 0.007% * 0.0792% (0.24 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 25 21.59 +/- 0.60 0.002% * 0.3112% (0.95 0.02 0.02) = 0.000% HN ASP- 87 - HB2 PRO 25 18.07 +/- 1.20 0.005% * 0.0628% (0.19 0.02 0.02) = 0.000% HD21 ASN 69 - HB2 PRO 25 24.27 +/- 0.80 0.001% * 0.1926% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1847 (8.67, 2.23, 32.25 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 0.0116, residual support = 0.0116: HN GLY 98 - HB2 PRO 25 20.67 +/- 0.71 37.023% * 70.2661% (0.51 0.02 0.02) = 58.146% kept HN ASP- 78 - HB2 PRO 25 18.90 +/- 0.61 62.977% * 29.7339% (0.21 0.02 0.02) = 41.854% Distance limit 5.50 A violated in 20 structures by 15.17 A, eliminated. Peak unassigned. Peak 1848 (1.49, 4.16, 63.62 ppm): 12 chemical-shift based assignments, quality = 0.879, support = 6.66, residual support = 112.6: O T HG3 PRO 25 - HA PRO 25 3.88 +/- 0.00 69.604% * 99.0511% (0.88 6.66 112.60) = 99.968% kept HG2 GLU- 23 - HA PRO 25 4.52 +/- 0.05 28.041% * 0.0738% (0.22 0.02 0.02) = 0.030% HG3 LYS+ 17 - HA SER 19 6.98 +/- 0.26 2.113% * 0.0381% (0.11 0.02 13.09) = 0.001% HG3 LYS+ 17 - HA PRO 25 12.40 +/- 0.34 0.066% * 0.2654% (0.78 0.02 0.02) = 0.000% HB3 PHE 84 - HA PRO 25 11.24 +/- 0.65 0.126% * 0.0511% (0.15 0.02 0.02) = 0.000% T HG12 ILE 95 - HA PRO 25 19.26 +/- 0.43 0.005% * 0.2533% (0.75 0.02 0.02) = 0.000% HG2 GLU- 23 - HA SER 19 14.72 +/- 0.27 0.024% * 0.0106% (0.03 0.02 0.02) = 0.000% T HG3 PRO 25 - HA SER 19 18.94 +/- 0.33 0.005% * 0.0427% (0.13 0.02 0.02) = 0.000% T HG12 ILE 95 - HA SER 19 20.20 +/- 0.63 0.004% * 0.0364% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 48 - HA SER 19 19.87 +/- 1.15 0.004% * 0.0213% (0.06 0.02 0.02) = 0.000% HG2 ARG+ 48 - HA PRO 25 27.14 +/- 0.45 0.001% * 0.1486% (0.44 0.02 0.02) = 0.000% HB3 PHE 84 - HA SER 19 17.79 +/- 0.88 0.008% * 0.0073% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1849 (0.28, 4.16, 63.62 ppm): 2 chemical-shift based assignments, quality = 0.334, support = 0.02, residual support = 0.02: QG1 VAL 7 - HA PRO 25 10.40 +/- 0.75 98.314% * 87.4402% (0.33 0.02 0.02) = 99.754% kept QG1 VAL 7 - HA SER 19 20.79 +/- 0.69 1.686% * 12.5598% (0.05 0.02 0.02) = 0.246% Distance limit 5.50 A violated in 20 structures by 4.90 A, eliminated. Peak unassigned. Peak 1850 (0.75, 4.16, 63.62 ppm): 6 chemical-shift based assignments, quality = 0.138, support = 0.74, residual support = 2.05: T QG2 VAL 71 - HA SER 19 4.19 +/- 0.44 76.211% * 71.9999% (0.14 0.75 2.07) = 98.712% kept QG1 VAL 61 - HA PRO 25 5.26 +/- 0.51 23.623% * 3.0025% (0.22 0.02 0.02) = 1.276% T QG2 VAL 71 - HA PRO 25 15.53 +/- 0.35 0.032% * 13.3668% (0.97 0.02 0.02) = 0.008% QD1 LEU 43 - HA PRO 25 17.30 +/- 0.88 0.018% * 9.7929% (0.71 0.02 0.02) = 0.003% QG1 VAL 61 - HA SER 19 12.91 +/- 0.26 0.097% * 0.4313% (0.03 0.02 0.02) = 0.001% QD1 LEU 43 - HA SER 19 16.98 +/- 0.73 0.019% * 1.4067% (0.10 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 1851 (0.59, 1.82, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 6.49, residual support = 88.5: T QG2 ILE 24 - HD3 PRO 25 1.81 +/- 0.35 99.993% * 99.6636% (0.69 6.49 88.45) = 100.000% kept QD1 LEU 42 - HD3 PRO 25 10.84 +/- 0.56 0.005% * 0.1838% (0.41 0.02 0.02) = 0.000% QD1 ILE 96 - HD3 PRO 25 12.89 +/- 0.53 0.002% * 0.1525% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1852 (1.81, 2.64, 50.28 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 6.94, residual support = 112.6: O T HD3 PRO 25 - HD2 PRO 25 1.75 +/- 0.00 99.623% * 98.8767% (0.87 6.94 112.60) = 99.999% kept HB ILE 24 - HD2 PRO 25 4.48 +/- 0.16 0.369% * 0.1992% (0.61 0.02 88.45) = 0.001% T QE MET 10 - HD2 PRO 25 9.64 +/- 0.53 0.004% * 0.1992% (0.61 0.02 0.02) = 0.000% HG LEU 42 - HD2 PRO 25 12.89 +/- 1.01 0.001% * 0.2125% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 17 - HD2 PRO 25 11.08 +/- 1.04 0.002% * 0.0819% (0.25 0.02 0.02) = 0.000% HG3 PRO 33 - HD2 PRO 25 11.68 +/- 0.46 0.001% * 0.0575% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 53 - HD2 PRO 25 15.47 +/- 0.69 0.000% * 0.2256% (0.69 0.02 0.02) = 0.000% HB3 ARG+ 90 - HD2 PRO 25 15.46 +/- 0.45 0.000% * 0.1473% (0.45 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1853 (1.50, 2.64, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 6.89, residual support = 112.6: O T HG3 PRO 25 - HD2 PRO 25 2.36 +/- 0.17 98.447% * 99.5139% (1.00 6.89 112.60) = 99.998% kept HG2 GLU- 23 - HD2 PRO 25 4.72 +/- 0.32 1.540% * 0.1294% (0.45 0.02 0.02) = 0.002% HG3 LYS+ 17 - HD2 PRO 25 10.66 +/- 0.43 0.012% * 0.1519% (0.52 0.02 0.02) = 0.000% T HG12 ILE 95 - HD2 PRO 25 15.57 +/- 0.41 0.001% * 0.1405% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 48 - HD2 PRO 25 23.94 +/- 0.56 0.000% * 0.0643% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1854 (1.67, 2.64, 50.28 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 5.29, residual support = 112.5: O HG2 PRO 25 - HD2 PRO 25 2.85 +/- 0.18 60.079% * 98.3099% (1.00 5.30 112.60) = 99.914% kept QD LYS+ 11 - HD2 PRO 25 3.19 +/- 0.61 39.286% * 0.1269% (0.34 0.02 0.02) = 0.084% QD LYS+ 60 - HD2 PRO 25 7.74 +/- 1.50 0.281% * 0.1957% (0.52 0.02 0.02) = 0.001% QD LYS+ 17 - HD2 PRO 25 8.12 +/- 0.83 0.139% * 0.2105% (0.56 0.02 0.02) = 0.000% HG LEU 26 - HD2 PRO 25 7.98 +/- 0.44 0.131% * 0.1667% (0.45 0.02 30.28) = 0.000% QB PRO 12 - HD2 PRO 25 9.59 +/- 0.60 0.044% * 0.0828% (0.22 0.02 0.02) = 0.000% QB GLU- 30 - HD2 PRO 25 10.13 +/- 0.53 0.029% * 0.1034% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 25 13.20 +/- 0.25 0.006% * 0.2978% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 55 - HD2 PRO 25 13.74 +/- 0.53 0.005% * 0.3106% (0.83 0.02 0.02) = 0.000% HB2 LEU 43 - HD2 PRO 25 18.26 +/- 0.51 0.001% * 0.1957% (0.52 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1855 (0.59, 2.64, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.7, residual support = 88.5: T QG2 ILE 24 - HD2 PRO 25 2.71 +/- 0.34 99.956% * 99.6172% (0.69 5.70 88.45) = 100.000% kept QD1 LEU 42 - HD2 PRO 25 10.84 +/- 0.56 0.030% * 0.2092% (0.41 0.02 0.02) = 0.000% QD1 ILE 96 - HD2 PRO 25 12.45 +/- 0.51 0.013% * 0.1736% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1856 (0.31, 2.64, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.485, support = 5.98, residual support = 88.4: T QD1 ILE 24 - HD2 PRO 25 4.85 +/- 0.17 91.921% * 98.2890% (0.49 5.98 88.45) = 99.949% kept QD1 LEU 63 - HD2 PRO 25 7.90 +/- 0.42 5.184% * 0.5853% (0.87 0.02 0.02) = 0.034% QG1 VAL 7 - HD2 PRO 25 9.15 +/- 0.66 2.244% * 0.5403% (0.80 0.02 0.02) = 0.013% QG1 VAL 71 - HD2 PRO 25 11.16 +/- 0.42 0.650% * 0.5853% (0.87 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1857 (0.33, 1.82, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.52, residual support = 88.4: T QD1 ILE 24 - HD3 PRO 25 4.77 +/- 0.30 90.172% * 99.4582% (1.00 6.52 88.45) = 99.983% kept QD1 LEU 63 - HD3 PRO 25 7.84 +/- 0.43 4.867% * 0.2442% (0.80 0.02 0.02) = 0.013% QG1 VAL 7 - HD3 PRO 25 8.14 +/- 0.88 4.496% * 0.0534% (0.17 0.02 0.02) = 0.003% QG1 VAL 71 - HD3 PRO 25 11.61 +/- 0.37 0.465% * 0.2442% (0.80 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1858 (1.66, 1.50, 28.27 ppm): 16 chemical-shift based assignments, quality = 0.72, support = 4.26, residual support = 112.6: O HG2 PRO 25 - HG3 PRO 25 1.75 +/- 0.00 99.461% * 96.3733% (0.72 4.26 112.60) = 99.997% kept QD LYS+ 11 - HG3 PRO 25 4.47 +/- 0.58 0.526% * 0.5199% (0.83 0.02 0.02) = 0.003% QD LYS+ 17 - HG3 PRO 25 9.67 +/- 0.76 0.004% * 0.6101% (0.97 0.02 0.02) = 0.000% QB PRO 12 - HG3 PRO 25 9.78 +/- 0.75 0.004% * 0.4275% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 56 - HG3 PRO 25 12.77 +/- 0.96 0.001% * 0.2336% (0.37 0.02 0.02) = 0.000% HB2 LEU 43 - HG12 ILE 95 10.37 +/- 0.45 0.002% * 0.0676% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG3 PRO 25 15.16 +/- 0.25 0.000% * 0.6101% (0.97 0.02 0.02) = 0.000% QD LYS+ 11 - HG12 ILE 95 11.78 +/- 0.87 0.001% * 0.0585% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 PRO 25 15.82 +/- 0.48 0.000% * 0.2123% (0.34 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 PRO 25 19.69 +/- 0.66 0.000% * 0.6006% (0.96 0.02 0.02) = 0.000% QB PRO 12 - HG12 ILE 95 13.68 +/- 0.44 0.000% * 0.0481% (0.08 0.02 0.02) = 0.000% QD LYS+ 17 - HG12 ILE 95 15.66 +/- 1.46 0.000% * 0.0687% (0.11 0.02 0.02) = 0.000% HG2 PRO 25 - HG12 ILE 95 16.06 +/- 0.46 0.000% * 0.0509% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG12 ILE 95 24.25 +/- 0.40 0.000% * 0.0687% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG12 ILE 95 22.72 +/- 0.55 0.000% * 0.0239% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 56 - HG12 ILE 95 24.34 +/- 0.87 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1859 (2.22, 1.50, 28.27 ppm): 12 chemical-shift based assignments, quality = 0.757, support = 6.02, residual support = 112.6: O HB2 PRO 25 - HG3 PRO 25 2.31 +/- 0.00 99.927% * 99.2966% (0.76 6.02 112.60) = 100.000% kept HB3 GLN 8 - HG3 PRO 25 10.55 +/- 0.85 0.013% * 0.1200% (0.28 0.02 0.02) = 0.000% HB3 GLN 8 - HG12 ILE 95 8.48 +/- 0.35 0.042% * 0.0135% (0.03 0.02 0.02) = 0.000% QG GLU- 6 - HG3 PRO 25 11.87 +/- 0.79 0.006% * 0.0854% (0.20 0.02 0.02) = 0.000% QG GLU- 77 - HG3 PRO 25 17.83 +/- 0.53 0.000% * 0.1774% (0.41 0.02 0.02) = 0.000% QG GLU- 6 - HG12 ILE 95 11.38 +/- 0.94 0.008% * 0.0096% (0.02 0.02 0.02) = 0.000% HB2 MET 101 - HG12 ILE 95 15.66 +/- 1.84 0.002% * 0.0135% (0.03 0.02 0.02) = 0.000% HB2 GLU- 77 - HG3 PRO 25 20.06 +/- 0.61 0.000% * 0.0961% (0.22 0.02 0.02) = 0.000% QG GLU- 77 - HG12 ILE 95 16.07 +/- 0.75 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% HB2 PRO 25 - HG12 ILE 95 18.25 +/- 0.55 0.000% * 0.0371% (0.09 0.02 0.02) = 0.000% HB2 MET 101 - HG3 PRO 25 24.12 +/- 1.40 0.000% * 0.1200% (0.28 0.02 0.02) = 0.000% HB2 GLU- 77 - HG12 ILE 95 17.51 +/- 0.37 0.001% * 0.0108% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1860 (3.41, 1.50, 28.27 ppm): 10 chemical-shift based assignments, quality = 0.972, support = 5.73, residual support = 88.5: HA ILE 24 - HG3 PRO 25 4.21 +/- 0.01 99.618% * 99.1166% (0.97 5.73 88.45) = 100.000% kept HD2 ARG+ 90 - HG3 PRO 25 13.95 +/- 0.83 0.081% * 0.3405% (0.96 0.02 0.02) = 0.000% HB2 TRP 67 - HG3 PRO 25 14.30 +/- 0.43 0.066% * 0.1204% (0.34 0.02 0.02) = 0.000% HB2 TRP 50 - HG3 PRO 25 19.37 +/- 0.58 0.011% * 0.2283% (0.64 0.02 0.02) = 0.000% QD ARG+ 53 - HG3 PRO 25 16.20 +/- 0.90 0.033% * 0.0698% (0.20 0.02 0.02) = 0.000% HB2 TRP 50 - HG12 ILE 95 14.11 +/- 0.33 0.071% * 0.0257% (0.07 0.02 0.02) = 0.000% HA ILE 24 - HG12 ILE 95 15.96 +/- 0.34 0.034% * 0.0389% (0.11 0.02 0.02) = 0.000% HD2 ARG+ 90 - HG12 ILE 95 17.07 +/- 0.90 0.024% * 0.0383% (0.11 0.02 0.02) = 0.000% HB2 TRP 67 - HG12 ILE 95 15.23 +/- 1.02 0.049% * 0.0136% (0.04 0.02 0.02) = 0.000% QD ARG+ 53 - HG12 ILE 95 18.80 +/- 1.01 0.013% * 0.0079% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1861 (2.64, 1.50, 28.27 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 6.89, residual support = 112.6: O T HD2 PRO 25 - HG3 PRO 25 2.36 +/- 0.17 99.899% * 98.9747% (0.98 6.89 112.60) = 100.000% kept HG2 MET 10 - HG3 PRO 25 9.76 +/- 0.58 0.023% * 0.2840% (0.97 0.02 0.02) = 0.000% HG2 MET 10 - HG12 ILE 95 8.32 +/- 0.41 0.059% * 0.0320% (0.11 0.02 0.02) = 0.000% QG MET 101 - HG12 ILE 95 14.60 +/- 2.63 0.009% * 0.0323% (0.11 0.02 0.02) = 0.000% HB3 ASP- 73 - HG12 ILE 95 12.41 +/- 0.57 0.005% * 0.0261% (0.09 0.02 0.02) = 0.000% HB3 ASP- 73 - HG3 PRO 25 21.01 +/- 0.67 0.000% * 0.2320% (0.79 0.02 0.02) = 0.000% HB2 ASP- 41 - HG3 PRO 25 17.98 +/- 0.67 0.001% * 0.0894% (0.31 0.02 0.02) = 0.000% QG MET 101 - HG3 PRO 25 22.37 +/- 1.55 0.000% * 0.2871% (0.98 0.02 0.02) = 0.000% T HD2 PRO 25 - HG12 ILE 95 15.57 +/- 0.41 0.001% * 0.0323% (0.11 0.02 0.02) = 0.000% HB2 ASP- 41 - HG12 ILE 95 14.27 +/- 0.33 0.002% * 0.0101% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1862 (2.63, 1.68, 28.27 ppm): 12 chemical-shift based assignments, quality = 0.828, support = 5.3, residual support = 112.6: O T HD2 PRO 25 - HG2 PRO 25 2.85 +/- 0.18 99.444% * 97.5178% (0.83 5.30 112.60) = 99.999% kept T HD2 PRO 25 - QD LYS+ 60 7.74 +/- 1.50 0.498% * 0.2102% (0.47 0.02 0.02) = 0.001% HG2 MET 10 - HG2 PRO 25 10.52 +/- 0.54 0.043% * 0.4253% (0.96 0.02 0.02) = 0.000% HG2 MET 10 - QD LYS+ 60 15.83 +/- 1.87 0.005% * 0.2429% (0.55 0.02 0.02) = 0.000% T HB2 ASP- 41 - HG2 PRO 25 17.20 +/- 0.72 0.002% * 0.2495% (0.56 0.02 0.02) = 0.000% HA VAL 71 - HG2 PRO 25 17.70 +/- 0.56 0.002% * 0.1225% (0.28 0.02 0.02) = 0.000% HB2 ASP- 41 - QD LYS+ 60 19.21 +/- 1.47 0.001% * 0.1425% (0.32 0.02 0.02) = 0.000% HA VAL 71 - QD LYS+ 60 17.49 +/- 1.95 0.002% * 0.0700% (0.16 0.02 0.02) = 0.000% QG MET 101 - HG2 PRO 25 23.31 +/- 1.65 0.000% * 0.4169% (0.94 0.02 0.02) = 0.000% HB3 ASP- 73 - HG2 PRO 25 21.40 +/- 0.64 0.001% * 0.2318% (0.52 0.02 0.02) = 0.000% QG MET 101 - QD LYS+ 60 23.04 +/- 1.93 0.000% * 0.2381% (0.54 0.02 0.02) = 0.000% HB3 ASP- 73 - QD LYS+ 60 21.63 +/- 1.88 0.001% * 0.1324% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1863 (2.63, 1.74, 32.25 ppm): 12 chemical-shift based assignments, quality = 0.585, support = 6.23, residual support = 112.6: O HD2 PRO 25 - HB3 PRO 25 4.10 +/- 0.08 98.683% * 97.0960% (0.59 6.23 112.60) = 99.998% kept HB3 ASP- 73 - HB2 ARG+ 48 9.07 +/- 0.48 0.897% * 0.1048% (0.20 0.02 0.02) = 0.001% HG2 MET 10 - HB3 PRO 25 12.37 +/- 0.61 0.139% * 0.4115% (0.77 0.02 0.02) = 0.001% HB2 ASP- 41 - HB2 ARG+ 48 12.43 +/- 0.66 0.137% * 0.2719% (0.51 0.02 0.02) = 0.000% HA VAL 71 - HB2 ARG+ 48 13.37 +/- 0.55 0.086% * 0.1653% (0.31 0.02 0.02) = 0.000% QG MET 101 - HB2 ARG+ 48 17.74 +/- 2.31 0.028% * 0.2595% (0.49 0.02 0.02) = 0.000% HB2 ASP- 41 - HB3 PRO 25 19.04 +/- 0.66 0.010% * 0.4115% (0.77 0.02 0.02) = 0.000% HA VAL 71 - HB3 PRO 25 19.46 +/- 0.55 0.009% * 0.2502% (0.47 0.02 0.02) = 0.000% HG2 MET 10 - HB2 ARG+ 48 21.65 +/- 0.49 0.005% * 0.2719% (0.51 0.02 0.02) = 0.000% QG MET 101 - HB3 PRO 25 24.81 +/- 1.57 0.002% * 0.3928% (0.74 0.02 0.02) = 0.000% HB3 ASP- 73 - HB3 PRO 25 23.36 +/- 0.61 0.003% * 0.1586% (0.30 0.02 0.02) = 0.000% HD2 PRO 25 - HB2 ARG+ 48 24.70 +/- 0.56 0.002% * 0.2060% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1864 (1.69, 4.13, 57.85 ppm): 18 chemical-shift based assignments, quality = 0.684, support = 3.05, residual support = 52.2: O HG LEU 26 - HA LEU 26 3.24 +/- 0.58 23.769% * 88.9033% (0.89 3.96 67.84) = 77.005% kept O QB GLU- 30 - HA GLU- 30 2.50 +/- 0.05 75.329% * 8.3727% (0.15 2.18 14.35) = 22.984% HG2 PRO 25 - HA LEU 26 5.82 +/- 0.02 0.475% * 0.3443% (0.68 0.02 30.28) = 0.006% QB GLU- 30 - HA LEU 26 6.81 +/- 0.27 0.199% * 0.3640% (0.72 0.02 0.02) = 0.003% QD LYS+ 60 - HA LEU 26 7.24 +/- 0.60 0.140% * 0.4742% (0.94 0.02 11.81) = 0.002% HB2 GLU- 23 - HA LEU 26 10.28 +/- 0.10 0.016% * 0.2247% (0.44 0.02 0.02) = 0.000% HG LEU 26 - HA GLU- 30 9.31 +/- 0.69 0.029% * 0.0948% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA LEU 26 12.87 +/- 0.56 0.004% * 0.4913% (0.97 0.02 0.02) = 0.000% HG2 PRO 25 - HA GLU- 30 10.08 +/- 0.29 0.018% * 0.0726% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LEU 26 11.78 +/- 0.37 0.007% * 0.1710% (0.34 0.02 0.02) = 0.000% QD LYS+ 17 - HA LEU 26 12.30 +/- 0.91 0.006% * 0.0878% (0.17 0.02 0.02) = 0.000% QD LYS+ 60 - HA GLU- 30 13.14 +/- 0.44 0.004% * 0.1000% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA GLU- 30 15.00 +/- 0.57 0.002% * 0.1036% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 30 15.07 +/- 0.35 0.002% * 0.0361% (0.07 0.02 0.02) = 0.000% HB2 GLU- 23 - HA GLU- 30 16.54 +/- 0.36 0.001% * 0.0474% (0.09 0.02 0.02) = 0.000% QD LYS+ 17 - HA GLU- 30 17.35 +/- 0.92 0.001% * 0.0185% (0.04 0.02 0.02) = 0.000% HB2 LEU 43 - HA LEU 26 22.03 +/- 0.40 0.000% * 0.0773% (0.15 0.02 0.02) = 0.000% HB2 LEU 43 - HA GLU- 30 22.10 +/- 0.56 0.000% * 0.0163% (0.03 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1865 (1.58, 4.13, 57.85 ppm): 14 chemical-shift based assignments, quality = 0.828, support = 4.3, residual support = 67.8: O T QB LEU 26 - HA LEU 26 2.27 +/- 0.10 99.818% * 98.0773% (0.83 4.30 67.84) = 100.000% kept T QB LEU 26 - HA GLU- 30 6.87 +/- 0.17 0.139% * 0.0962% (0.17 0.02 0.02) = 0.000% QG ARG+ 90 - HA GLU- 30 8.80 +/- 0.59 0.034% * 0.1032% (0.19 0.02 0.02) = 0.000% QG ARG+ 90 - HA LEU 26 11.51 +/- 0.68 0.006% * 0.4895% (0.89 0.02 0.02) = 0.000% QG LYS+ 80 - HA LEU 26 20.39 +/- 0.92 0.000% * 0.5410% (0.98 0.02 0.02) = 0.000% HG12 ILE 85 - HA LEU 26 17.59 +/- 0.57 0.000% * 0.1361% (0.25 0.02 0.02) = 0.000% HB VAL 94 - HA LEU 26 19.62 +/- 0.51 0.000% * 0.1215% (0.22 0.02 0.02) = 0.000% HG LEU 43 - HA LEU 26 20.34 +/- 0.95 0.000% * 0.0842% (0.15 0.02 0.02) = 0.000% HG12 ILE 85 - HA GLU- 30 18.36 +/- 0.63 0.000% * 0.0287% (0.05 0.02 0.02) = 0.000% HB ILE 96 - HA LEU 26 23.97 +/- 0.55 0.000% * 0.1361% (0.25 0.02 0.02) = 0.000% QG LYS+ 80 - HA GLU- 30 24.28 +/- 0.84 0.000% * 0.1141% (0.21 0.02 0.02) = 0.000% HG LEU 43 - HA GLU- 30 19.91 +/- 1.05 0.000% * 0.0178% (0.03 0.02 0.02) = 0.000% HB VAL 94 - HA GLU- 30 21.68 +/- 0.73 0.000% * 0.0256% (0.05 0.02 0.02) = 0.000% HB ILE 96 - HA GLU- 30 26.89 +/- 0.58 0.000% * 0.0287% (0.05 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1866 (0.91, 1.59, 42.76 ppm): 3 chemical-shift based assignments, quality = 0.695, support = 3.05, residual support = 48.5: O T QD1 LEU 26 - QB LEU 26 2.36 +/- 0.11 32.076% * 84.1296% (0.97 4.26 67.84) = 71.536% kept O QD2 LEU 26 - QB LEU 26 2.08 +/- 0.05 67.923% * 15.8083% (0.44 1.75 67.84) = 28.464% QD1 ILE 85 - QB LEU 26 15.02 +/- 1.09 0.001% * 0.0621% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1868 (2.96, 1.70, 27.30 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 0.75, residual support = 11.8: HE3 LYS+ 60 - HG LEU 26 4.62 +/- 0.23 98.136% * 86.8876% (0.96 0.75 11.81) = 99.973% kept QE LYS+ 55 - HG LEU 26 12.51 +/- 1.31 0.337% * 2.3170% (0.96 0.02 0.02) = 0.009% HB3 PHE 9 - HG LEU 26 11.50 +/- 0.68 0.448% * 1.5531% (0.64 0.02 0.02) = 0.008% QE LYS+ 17 - HG LEU 26 13.00 +/- 0.89 0.219% * 1.9225% (0.79 0.02 0.02) = 0.005% QE LYS+ 11 - HG LEU 26 10.69 +/- 1.10 0.818% * 0.3704% (0.15 0.02 0.02) = 0.004% HD3 ARG+ 88 - HG LEU 26 18.33 +/- 0.80 0.027% * 2.3533% (0.97 0.02 0.02) = 0.001% HB2 ASP- 89 - HG LEU 26 20.56 +/- 1.11 0.014% * 2.2163% (0.91 0.02 0.02) = 0.000% HD3 ARG+ 48 - HG LEU 26 28.12 +/- 1.03 0.002% * 2.3796% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1869 (1.59, 0.91, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.26, residual support = 67.8: O T QB LEU 26 - QD1 LEU 26 2.36 +/- 0.11 99.990% * 98.6607% (0.99 4.26 67.84) = 100.000% kept QG ARG+ 90 - QD1 LEU 26 11.67 +/- 0.69 0.008% * 0.3020% (0.65 0.02 0.02) = 0.000% QG LYS+ 80 - QD1 LEU 26 16.44 +/- 0.74 0.001% * 0.4416% (0.94 0.02 0.02) = 0.000% HB VAL 94 - QD1 LEU 26 16.96 +/- 0.46 0.001% * 0.2093% (0.45 0.02 0.02) = 0.000% HG LEU 43 - QD1 LEU 26 18.46 +/- 0.86 0.000% * 0.1592% (0.34 0.02 0.02) = 0.000% HB ILE 96 - QD1 LEU 26 20.10 +/- 0.50 0.000% * 0.2272% (0.49 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1870 (1.69, 0.91, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 4.26, residual support = 67.8: O HG LEU 26 - QD1 LEU 26 2.11 +/- 0.02 95.014% * 97.7220% (0.89 4.26 67.84) = 99.975% kept QD LYS+ 60 - QD1 LEU 26 3.77 +/- 0.54 4.542% * 0.4834% (0.94 0.02 11.81) = 0.024% HG2 PRO 25 - QD1 LEU 26 5.52 +/- 0.09 0.302% * 0.3510% (0.69 0.02 30.28) = 0.001% HB2 GLU- 23 - QD1 LEU 26 6.92 +/- 0.20 0.078% * 0.2291% (0.45 0.02 0.02) = 0.000% QB GLU- 30 - QD1 LEU 26 8.11 +/- 0.30 0.031% * 0.3711% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 55 - QD1 LEU 26 11.09 +/- 0.38 0.005% * 0.5009% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 55 - QD1 LEU 26 9.57 +/- 0.30 0.011% * 0.1743% (0.34 0.02 0.02) = 0.000% QD LYS+ 17 - QD1 LEU 26 9.14 +/- 0.86 0.017% * 0.0895% (0.17 0.02 0.02) = 0.000% HB2 LEU 43 - QD1 LEU 26 19.66 +/- 0.37 0.000% * 0.0788% (0.15 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1871 (2.15, 0.91, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 3.33, residual support = 14.9: T HB2 GLU- 59 - QD1 LEU 26 3.85 +/- 0.23 99.680% * 98.2077% (1.00 3.34 14.91) = 99.999% kept QG GLN 8 - QD1 LEU 26 12.25 +/- 0.47 0.104% * 0.4286% (0.72 0.02 0.02) = 0.000% HB2 PHE 84 - QD1 LEU 26 11.96 +/- 0.59 0.122% * 0.3580% (0.61 0.02 0.02) = 0.000% T HB2 LEU 82 - QD1 LEU 26 13.17 +/- 0.78 0.071% * 0.5449% (0.92 0.02 0.02) = 0.000% HB ILE 85 - QD1 LEU 26 16.80 +/- 0.41 0.015% * 0.1472% (0.25 0.02 0.02) = 0.000% HB2 ASN 74 - QD1 LEU 26 19.28 +/- 0.50 0.007% * 0.1822% (0.31 0.02 0.02) = 0.000% HB3 MET 101 - QD1 LEU 26 24.78 +/- 1.05 0.002% * 0.1314% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1872 (2.25, 0.91, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 4.33, residual support = 30.3: HB2 PRO 25 - QD1 LEU 26 4.13 +/- 0.06 99.678% * 97.4509% (0.41 4.33 30.28) = 99.998% kept HB3 GLN 8 - QD1 LEU 26 13.74 +/- 0.46 0.076% * 0.9811% (0.89 0.02 0.02) = 0.001% T HB VAL 40 - QD1 LEU 26 12.79 +/- 0.81 0.128% * 0.4106% (0.37 0.02 0.02) = 0.001% HG2 GLN 83 - QD1 LEU 26 15.36 +/- 0.70 0.039% * 0.9138% (0.83 0.02 0.02) = 0.000% T QG GLU- 16 - QD1 LEU 26 14.06 +/- 1.12 0.078% * 0.2436% (0.22 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1873 (2.96, 0.91, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.963, support = 2.26, residual support = 11.8: HE3 LYS+ 60 - QD1 LEU 26 2.52 +/- 0.53 99.537% * 95.2274% (0.96 2.26 11.81) = 99.998% kept HB3 PHE 9 - QD1 LEU 26 9.03 +/- 0.36 0.093% * 0.5653% (0.65 0.02 0.02) = 0.001% QE LYS+ 55 - QD1 LEU 26 10.13 +/- 0.43 0.054% * 0.8433% (0.96 0.02 0.02) = 0.000% QE LYS+ 17 - QD1 LEU 26 9.58 +/- 0.77 0.061% * 0.6997% (0.80 0.02 0.02) = 0.000% QE LYS+ 11 - QD1 LEU 26 7.96 +/- 0.92 0.247% * 0.1348% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 88 - QD1 LEU 26 15.56 +/- 0.54 0.004% * 0.8566% (0.98 0.02 0.02) = 0.000% HB2 ASP- 89 - QD1 LEU 26 17.13 +/- 0.46 0.002% * 0.8067% (0.92 0.02 0.02) = 0.000% HD3 ARG+ 48 - QD1 LEU 26 22.63 +/- 0.32 0.000% * 0.8661% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1874 (4.12, 0.91, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 4.31, residual support = 67.8: T HA LEU 26 - QD1 LEU 26 2.65 +/- 0.31 99.887% * 97.8520% (0.92 4.31 67.84) = 100.000% kept T HA GLU- 30 - QD1 LEU 26 8.49 +/- 0.30 0.103% * 0.2392% (0.49 0.02 0.02) = 0.000% QB SER 19 - QD1 LEU 26 14.43 +/- 0.54 0.004% * 0.4537% (0.92 0.02 0.02) = 0.000% T HA GLU- 16 - QD1 LEU 26 15.72 +/- 0.65 0.003% * 0.4915% (1.00 0.02 0.02) = 0.000% HB THR 39 - QD1 LEU 26 16.58 +/- 0.50 0.002% * 0.4818% (0.98 0.02 0.02) = 0.000% HA ILE 95 - QD1 LEU 26 18.43 +/- 0.31 0.001% * 0.4818% (0.98 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1875 (4.48, 0.91, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 1.41, residual support = 11.8: HA LYS+ 60 - QD1 LEU 26 2.63 +/- 0.19 98.464% * 93.1502% (0.94 1.41 11.81) = 99.992% kept HA VAL 61 - QD1 LEU 26 5.39 +/- 0.30 1.516% * 0.4752% (0.34 0.02 0.02) = 0.008% HA VAL 7 - QD1 LEU 26 12.16 +/- 0.57 0.012% * 1.3900% (1.00 0.02 0.02) = 0.000% HA MET 1 - QD1 LEU 26 15.77 +/- 3.06 0.005% * 1.3178% (0.94 0.02 0.02) = 0.000% HB2 SER 18 - QD1 LEU 26 15.68 +/- 0.59 0.002% * 0.4752% (0.34 0.02 0.02) = 0.000% HA ASN 69 - QD1 LEU 26 19.96 +/- 0.31 0.001% * 1.0646% (0.76 0.02 0.02) = 0.000% HA ASN 74 - QD1 LEU 26 21.64 +/- 0.47 0.000% * 1.1155% (0.80 0.02 0.02) = 0.000% HA ASN 100 - QD1 LEU 26 21.67 +/- 0.92 0.000% * 1.0116% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1876 (4.12, 1.70, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.96, residual support = 67.8: O T HA LEU 26 - HG LEU 26 3.24 +/- 0.58 99.786% * 97.6621% (0.91 3.96 67.84) = 99.999% kept T HA GLU- 30 - HG LEU 26 9.31 +/- 0.69 0.205% * 0.2604% (0.48 0.02 0.02) = 0.001% QB SER 19 - HG LEU 26 18.74 +/- 0.78 0.004% * 0.4938% (0.91 0.02 0.02) = 0.000% HA GLU- 16 - HG LEU 26 20.54 +/- 0.83 0.002% * 0.5349% (0.99 0.02 0.02) = 0.000% HB THR 39 - HG LEU 26 19.91 +/- 1.00 0.002% * 0.5244% (0.97 0.02 0.02) = 0.000% HA ILE 95 - HG LEU 26 23.22 +/- 0.56 0.001% * 0.5244% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1877 (8.03, 4.13, 57.85 ppm): 10 chemical-shift based assignments, quality = 0.521, support = 5.43, residual support = 67.8: O HN LEU 26 - HA LEU 26 2.87 +/- 0.01 84.226% * 98.0048% (0.52 5.44 67.84) = 99.880% kept HN PHE 28 - HA LEU 26 3.83 +/- 0.14 15.260% * 0.6481% (0.94 0.02 12.41) = 0.120% HN PHE 28 - HA GLU- 30 6.91 +/- 0.07 0.435% * 0.1367% (0.20 0.02 0.02) = 0.001% HN LEU 26 - HA GLU- 30 9.34 +/- 0.21 0.072% * 0.0760% (0.11 0.02 0.02) = 0.000% HN ASP- 87 - HA LEU 26 17.89 +/- 1.18 0.002% * 0.4706% (0.68 0.02 0.02) = 0.000% HN ASP- 87 - HA GLU- 30 15.51 +/- 1.22 0.004% * 0.0993% (0.14 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 26 22.68 +/- 0.40 0.000% * 0.3605% (0.52 0.02 0.02) = 0.000% HD21 ASN 69 - HA LEU 26 24.26 +/- 0.89 0.000% * 0.1057% (0.15 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 30 23.38 +/- 0.56 0.000% * 0.0760% (0.11 0.02 0.02) = 0.000% HD21 ASN 69 - HA GLU- 30 26.36 +/- 1.10 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1878 (8.74, 4.13, 57.85 ppm): 12 chemical-shift based assignments, quality = 0.982, support = 6.08, residual support = 51.0: O HN GLY 27 - HA LEU 26 3.50 +/- 0.02 99.034% * 98.7612% (0.98 6.08 50.97) = 99.999% kept HN GLY 27 - HA GLU- 30 8.28 +/- 0.17 0.571% * 0.0685% (0.21 0.02 0.02) = 0.000% HN MET 10 - HA LEU 26 12.01 +/- 0.53 0.063% * 0.2843% (0.86 0.02 0.02) = 0.000% HN LYS+ 56 - HA LEU 26 9.86 +/- 0.48 0.209% * 0.0730% (0.22 0.02 0.02) = 0.000% HN THR 64 - HA LEU 26 13.46 +/- 0.47 0.031% * 0.1470% (0.44 0.02 0.02) = 0.000% HN PHE 13 - HA LEU 26 18.00 +/- 0.98 0.006% * 0.3026% (0.91 0.02 0.02) = 0.000% HN LEU 82 - HA LEU 26 16.37 +/- 0.68 0.010% * 0.1596% (0.48 0.02 0.02) = 0.000% HN MET 10 - HA GLU- 30 15.21 +/- 0.68 0.015% * 0.0600% (0.18 0.02 0.02) = 0.000% HN LYS+ 56 - HA GLU- 30 12.51 +/- 0.39 0.048% * 0.0154% (0.05 0.02 0.02) = 0.000% HN THR 64 - HA GLU- 30 16.46 +/- 0.33 0.009% * 0.0310% (0.09 0.02 0.02) = 0.000% HN LEU 82 - HA GLU- 30 20.54 +/- 0.68 0.002% * 0.0337% (0.10 0.02 0.02) = 0.000% HN PHE 13 - HA GLU- 30 23.00 +/- 0.90 0.001% * 0.0638% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1879 (8.03, 1.59, 42.76 ppm): 5 chemical-shift based assignments, quality = 0.521, support = 5.69, residual support = 67.8: O HN LEU 26 - QB LEU 26 2.58 +/- 0.23 97.388% * 98.4776% (0.52 5.69 67.84) = 99.983% kept HN PHE 28 - QB LEU 26 4.80 +/- 0.06 2.610% * 0.6226% (0.94 0.02 12.41) = 0.017% HN ASP- 87 - QB LEU 26 17.85 +/- 1.10 0.001% * 0.4521% (0.68 0.02 0.02) = 0.000% HN ASP- 44 - QB LEU 26 22.40 +/- 0.36 0.000% * 0.3462% (0.52 0.02 0.02) = 0.000% HD21 ASN 69 - QB LEU 26 23.63 +/- 0.80 0.000% * 0.1015% (0.15 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1880 (8.74, 1.59, 42.76 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 5.18, residual support = 51.0: HN GLY 27 - QB LEU 26 3.17 +/- 0.17 99.773% * 98.8656% (0.98 5.18 50.97) = 100.000% kept HN LYS+ 56 - QB LEU 26 9.77 +/- 0.61 0.163% * 0.0857% (0.22 0.02 0.02) = 0.000% HN MET 10 - QB LEU 26 12.03 +/- 0.51 0.036% * 0.3338% (0.86 0.02 0.02) = 0.000% HN THR 64 - QB LEU 26 13.79 +/- 0.59 0.018% * 0.1725% (0.44 0.02 0.02) = 0.000% HN PHE 13 - QB LEU 26 17.35 +/- 0.90 0.004% * 0.3552% (0.91 0.02 0.02) = 0.000% HN LEU 82 - QB LEU 26 16.07 +/- 0.63 0.006% * 0.1873% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1881 (8.03, 1.70, 27.30 ppm): 5 chemical-shift based assignments, quality = 0.521, support = 5.33, residual support = 67.8: HN LEU 26 - HG LEU 26 2.91 +/- 0.74 98.375% * 98.3765% (0.52 5.33 67.84) = 99.989% kept HN PHE 28 - HG LEU 26 6.22 +/- 0.47 1.622% * 0.6639% (0.94 0.02 12.41) = 0.011% HN ASP- 87 - HG LEU 26 20.71 +/- 1.29 0.002% * 0.4821% (0.68 0.02 0.02) = 0.000% HN ASP- 44 - HG LEU 26 24.91 +/- 0.80 0.001% * 0.3692% (0.52 0.02 0.02) = 0.000% HD21 ASN 69 - HG LEU 26 25.75 +/- 1.19 0.000% * 0.1083% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1882 (6.48, 0.91, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.963, support = 2.53, residual support = 24.4: HD22 ASN 29 - QD1 LEU 26 4.04 +/- 0.43 100.000% *100.0000% (0.96 2.53 24.38) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1883 (7.34, 0.91, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 3.31, residual support = 24.4: HD21 ASN 29 - QD1 LEU 26 3.45 +/- 0.25 99.983% * 99.5781% (0.98 3.31 24.38) = 100.000% kept HE21 GLN 83 - QD1 LEU 26 14.91 +/- 0.86 0.017% * 0.4219% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1884 (7.51, 0.91, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 3.66, residual support = 11.8: HN LYS+ 60 - QD1 LEU 26 4.49 +/- 0.08 71.822% * 98.9768% (0.28 3.67 11.81) = 99.848% kept QD PHE 32 - QD1 LEU 26 5.30 +/- 0.39 28.087% * 0.3840% (0.20 0.02 0.02) = 0.151% HN THR 39 - QD1 LEU 26 14.23 +/- 0.39 0.072% * 0.2994% (0.15 0.02 0.02) = 0.000% HN LYS+ 80 - QD1 LEU 26 17.80 +/- 0.75 0.020% * 0.3398% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1885 (8.03, 0.91, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.525, support = 6.01, residual support = 67.8: HN LEU 26 - QD1 LEU 26 1.77 +/- 0.04 99.810% * 98.5588% (0.52 6.01 67.84) = 99.999% kept HN PHE 28 - QD1 LEU 26 5.07 +/- 0.12 0.190% * 0.5893% (0.94 0.02 12.41) = 0.001% HN ASP- 87 - QD1 LEU 26 17.07 +/- 0.94 0.000% * 0.4280% (0.69 0.02 0.02) = 0.000% HN ASP- 44 - QD1 LEU 26 19.97 +/- 0.35 0.000% * 0.3278% (0.52 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 LEU 26 20.51 +/- 0.80 0.000% * 0.0961% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1886 (8.74, 0.91, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 6.6, residual support = 51.0: HN GLY 27 - QD1 LEU 26 3.73 +/- 0.10 98.758% * 99.1073% (0.99 6.61 50.97) = 99.999% kept HN MET 10 - QD1 LEU 26 10.39 +/- 0.44 0.218% * 0.2626% (0.87 0.02 0.02) = 0.001% HN LYS+ 56 - QD1 LEU 26 8.38 +/- 0.33 0.808% * 0.0674% (0.22 0.02 0.02) = 0.001% HN THR 64 - QD1 LEU 26 11.36 +/- 0.44 0.131% * 0.1357% (0.45 0.02 0.02) = 0.000% HN PHE 13 - QD1 LEU 26 14.14 +/- 0.83 0.036% * 0.2795% (0.92 0.02 0.02) = 0.000% HN LEU 82 - QD1 LEU 26 13.33 +/- 0.56 0.049% * 0.1474% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1887 (8.05, 3.84, 46.35 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 5.12, residual support = 26.8: O HN PHE 28 - HA2 GLY 27 2.96 +/- 0.04 99.988% * 98.0014% (0.44 5.12 26.81) = 100.000% kept HN ASP- 87 - HA2 GLY 27 16.99 +/- 1.38 0.003% * 0.6525% (0.75 0.02 0.02) = 0.000% HN MET 54 - HA2 GLY 27 15.89 +/- 0.45 0.004% * 0.4834% (0.55 0.02 0.02) = 0.000% HN ASP- 89 - HA2 GLY 27 16.27 +/- 1.36 0.004% * 0.1495% (0.17 0.02 0.02) = 0.000% HN ARG+ 48 - HA2 GLY 27 29.16 +/- 0.60 0.000% * 0.7132% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1888 (8.73, 3.84, 46.35 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 4.68, residual support = 13.3: O HN GLY 27 - HA2 GLY 27 2.25 +/- 0.00 99.983% * 98.1071% (0.78 4.68 13.25) = 100.000% kept HN MET 10 - HA2 GLY 27 9.90 +/- 0.60 0.015% * 0.5057% (0.95 0.02 0.02) = 0.000% HN LEU 82 - HA2 GLY 27 15.80 +/- 0.72 0.001% * 0.4837% (0.90 0.02 0.02) = 0.000% HN LYS+ 56 - HA2 GLY 27 15.03 +/- 0.49 0.001% * 0.3390% (0.63 0.02 0.02) = 0.000% HN PHE 13 - HA2 GLY 27 18.05 +/- 0.89 0.000% * 0.4837% (0.90 0.02 0.02) = 0.000% HN ASP- 78 - HA2 GLY 27 23.69 +/- 0.58 0.000% * 0.0809% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1889 (8.04, 3.92, 46.35 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 3.87, residual support = 26.8: O HN PHE 28 - HA1 GLY 27 3.60 +/- 0.01 86.159% * 98.9412% (0.88 3.87 26.81) = 99.986% kept HN LEU 26 - HA1 GLY 27 4.88 +/- 0.03 13.822% * 0.0880% (0.15 0.02 50.97) = 0.014% HN ASP- 87 - HA1 GLY 27 17.62 +/- 1.39 0.007% * 0.5690% (0.98 0.02 0.02) = 0.000% HN MET 54 - HA1 GLY 27 16.00 +/- 0.40 0.011% * 0.0999% (0.17 0.02 0.02) = 0.000% HN ASP- 44 - HA1 GLY 27 24.43 +/- 0.44 0.001% * 0.0880% (0.15 0.02 0.02) = 0.000% HN ARG+ 48 - HA1 GLY 27 30.13 +/- 0.58 0.000% * 0.2140% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1890 (8.73, 3.92, 46.35 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.9, residual support = 13.3: O HN GLY 27 - HA1 GLY 27 2.76 +/- 0.01 99.973% * 97.7386% (0.78 3.90 13.25) = 100.000% kept HN MET 10 - HA1 GLY 27 11.56 +/- 0.59 0.020% * 0.6041% (0.95 0.02 0.02) = 0.000% HN LYS+ 56 - HA1 GLY 27 14.63 +/- 0.49 0.005% * 0.4050% (0.63 0.02 0.02) = 0.000% HN LEU 82 - HA1 GLY 27 17.39 +/- 0.71 0.002% * 0.5779% (0.90 0.02 0.02) = 0.000% HN PHE 13 - HA1 GLY 27 19.58 +/- 0.90 0.001% * 0.5779% (0.90 0.02 0.02) = 0.000% HN ASP- 78 - HA1 GLY 27 25.08 +/- 0.57 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1892 (6.36, 4.30, 58.62 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 2.96, residual support = 11.1: T QD TYR 31 - HA PHE 28 2.84 +/- 0.32 99.998% * 99.2917% (0.88 2.96 11.06) = 100.000% kept HD1 TRP 67 - HA PHE 28 18.15 +/- 0.43 0.002% * 0.7083% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1893 (6.71, 4.30, 58.62 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 0.75, residual support = 11.1: QE TYR 31 - HA PHE 28 3.53 +/- 0.40 99.998% * 95.7785% (0.67 0.75 11.06) = 100.000% kept HD22 ASN 75 - HA PHE 28 28.58 +/- 0.90 0.000% * 3.7183% (0.98 0.02 0.02) = 0.000% HN ASN 74 - HA PHE 28 23.60 +/- 0.42 0.001% * 0.5032% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1894 (7.10, 4.30, 58.62 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 4.26, residual support = 55.9: QD PHE 28 - HA PHE 28 3.30 +/- 0.14 99.846% * 99.3279% (0.78 4.26 55.86) = 100.000% kept QD PHE 92 - HA PHE 28 9.85 +/- 0.54 0.154% * 0.1019% (0.17 0.02 0.02) = 0.000% HD22 ASN 69 - HA PHE 28 25.77 +/- 1.08 0.000% * 0.5702% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1895 (8.03, 4.30, 58.62 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.93, residual support = 55.9: O HN PHE 28 - HA PHE 28 2.91 +/- 0.00 99.508% * 99.1948% (0.93 4.93 55.86) = 99.999% kept HN LEU 26 - HA PHE 28 7.10 +/- 0.06 0.476% * 0.2237% (0.52 0.02 12.41) = 0.001% HN ASP- 87 - HA PHE 28 13.11 +/- 1.34 0.015% * 0.2921% (0.67 0.02 0.02) = 0.000% HN ASP- 44 - HA PHE 28 20.50 +/- 0.48 0.001% * 0.2237% (0.52 0.02 0.02) = 0.000% HD21 ASN 69 - HA PHE 28 24.95 +/- 0.97 0.000% * 0.0656% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1898 (8.03, 2.76, 41.29 ppm): 15 chemical-shift based assignments, quality = 0.938, support = 4.3, residual support = 55.9: O HN PHE 28 - HB3 PHE 28 3.47 +/- 0.13 96.767% * 98.7020% (0.94 4.30 55.86) = 99.996% kept HN LEU 26 - HB3 PHE 28 7.49 +/- 0.18 0.949% * 0.2554% (0.52 0.02 12.41) = 0.003% HN ASP- 44 - HB2 ASP- 73 7.99 +/- 0.59 0.758% * 0.0598% (0.12 0.02 0.02) = 0.000% HN ASP- 87 - HB3 PHE 28 11.80 +/- 1.23 0.084% * 0.3335% (0.68 0.02 0.02) = 0.000% HD21 ASN 69 - HB2 ASP- 73 7.71 +/- 0.77 1.392% * 0.0175% (0.04 0.02 1.24) = 0.000% HN ASP- 44 - HB3 PHE 28 18.22 +/- 0.47 0.005% * 0.2554% (0.52 0.02 0.02) = 0.000% HN ASP- 87 - HB2 ASP- 73 19.67 +/- 0.91 0.003% * 0.0780% (0.16 0.02 0.02) = 0.000% HN PHE 28 - HB2 TYR 81 15.59 +/- 0.78 0.013% * 0.0187% (0.04 0.02 0.02) = 0.000% HN ASP- 44 - HB2 TYR 81 15.94 +/- 0.35 0.011% * 0.0104% (0.02 0.02 0.02) = 0.000% HN PHE 28 - HB2 ASP- 73 23.89 +/- 0.57 0.001% * 0.1075% (0.22 0.02 0.02) = 0.000% HN LEU 26 - HB2 TYR 81 16.28 +/- 0.81 0.010% * 0.0104% (0.02 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 PHE 28 22.80 +/- 0.95 0.001% * 0.0749% (0.15 0.02 0.02) = 0.000% HN ASP- 87 - HB2 TYR 81 18.17 +/- 0.22 0.005% * 0.0136% (0.03 0.02 0.02) = 0.000% HN LEU 26 - HB2 ASP- 73 24.99 +/- 0.64 0.001% * 0.0598% (0.12 0.02 0.02) = 0.000% HD21 ASN 69 - HB2 TYR 81 21.30 +/- 0.56 0.002% * 0.0031% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1899 (8.03, 2.81, 41.29 ppm): 10 chemical-shift based assignments, quality = 0.938, support = 4.3, residual support = 55.9: O HN PHE 28 - HB2 PHE 28 2.27 +/- 0.16 99.655% * 98.9744% (0.94 4.30 55.86) = 99.999% kept HN LEU 26 - HB2 PHE 28 5.87 +/- 0.20 0.338% * 0.2561% (0.52 0.02 12.41) = 0.001% HN ASP- 87 - HB2 PHE 28 13.31 +/- 1.17 0.003% * 0.3344% (0.68 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PHE 28 18.78 +/- 0.44 0.000% * 0.2561% (0.52 0.02 0.02) = 0.000% HN PHE 28 - HB2 TYR 81 15.59 +/- 0.78 0.001% * 0.0346% (0.07 0.02 0.02) = 0.000% HN ASP- 44 - HB2 TYR 81 15.94 +/- 0.35 0.001% * 0.0192% (0.04 0.02 0.02) = 0.000% HN LEU 26 - HB2 TYR 81 16.28 +/- 0.81 0.001% * 0.0192% (0.04 0.02 0.02) = 0.000% HN ASP- 87 - HB2 TYR 81 18.17 +/- 0.22 0.000% * 0.0251% (0.05 0.02 0.02) = 0.000% HD21 ASN 69 - HB2 PHE 28 22.59 +/- 0.88 0.000% * 0.0751% (0.15 0.02 0.02) = 0.000% HD21 ASN 69 - HB2 TYR 81 21.30 +/- 0.56 0.000% * 0.0056% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1900 (7.10, 2.81, 41.29 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 3.54, residual support = 55.9: O QD PHE 28 - HB2 PHE 28 2.56 +/- 0.03 99.896% * 99.0884% (0.79 3.54 55.86) = 100.000% kept QD PHE 92 - HB2 PHE 28 8.37 +/- 0.50 0.088% * 0.1226% (0.17 0.02 0.02) = 0.000% QD PHE 28 - HB2 TYR 81 12.59 +/- 0.69 0.008% * 0.0421% (0.06 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 PHE 28 23.36 +/- 0.99 0.000% * 0.6862% (0.97 0.02 0.02) = 0.000% QD PHE 92 - HB2 TYR 81 12.36 +/- 0.29 0.008% * 0.0092% (0.01 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TYR 81 22.16 +/- 0.49 0.000% * 0.0515% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1901 (7.10, 2.76, 41.29 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 3.54, residual support = 55.9: O QD PHE 28 - HB3 PHE 28 2.29 +/- 0.01 99.873% * 98.8183% (0.79 3.54 55.86) = 100.000% kept QD PHE 92 - HB3 PHE 28 7.90 +/- 0.66 0.069% * 0.1223% (0.17 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 ASP- 73 8.91 +/- 0.79 0.044% * 0.1601% (0.23 0.02 1.24) = 0.000% QD PHE 92 - HB2 ASP- 73 12.03 +/- 0.36 0.005% * 0.0286% (0.04 0.02 0.02) = 0.000% QD PHE 28 - HB2 TYR 81 12.59 +/- 0.69 0.004% * 0.0228% (0.03 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 PHE 28 23.66 +/- 1.04 0.000% * 0.6843% (0.97 0.02 0.02) = 0.000% QD PHE 28 - HB2 ASP- 73 19.69 +/- 0.75 0.000% * 0.1308% (0.19 0.02 0.02) = 0.000% QD PHE 92 - HB2 TYR 81 12.36 +/- 0.29 0.004% * 0.0050% (0.01 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TYR 81 22.16 +/- 0.49 0.000% * 0.0279% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1902 (6.98, 2.76, 41.29 ppm): 15 chemical-shift based assignments, quality = 0.122, support = 0.149, residual support = 0.823: HN PHE 70 - HB2 ASP- 73 4.86 +/- 0.27 34.442% * 33.4255% (0.19 0.24 1.31) = 62.914% kept QD TYR 97 - HB2 TYR 81 4.56 +/- 0.41 48.712% * 12.4789% (0.02 0.75 9.54) = 33.219% HE ARG+ 90 - HB3 PHE 28 7.24 +/- 0.87 3.844% * 13.3127% (0.91 0.02 0.02) = 2.796% HH2 TRP 50 - HB2 ASP- 73 5.85 +/- 0.40 11.411% * 1.5129% (0.10 0.02 1.50) = 0.943% HE3 TRP 67 - HB2 ASP- 73 8.47 +/- 0.44 1.245% * 1.1511% (0.08 0.02 0.02) = 0.078% QD TYR 97 - HB3 PHE 28 14.88 +/- 0.67 0.041% * 8.1648% (0.56 0.02 0.02) = 0.018% HE3 TRP 67 - HB3 PHE 28 14.03 +/- 0.51 0.058% * 4.9193% (0.34 0.02 0.02) = 0.016% HN PHE 70 - HB3 PHE 28 19.38 +/- 0.44 0.008% * 12.0459% (0.83 0.02 0.02) = 0.005% QD TYR 97 - HB2 ASP- 73 14.88 +/- 0.35 0.040% * 1.9105% (0.13 0.02 0.02) = 0.004% HE3 TRP 67 - HB2 TYR 81 11.99 +/- 0.17 0.144% * 0.2005% (0.01 0.02 0.02) = 0.002% HH2 TRP 50 - HB3 PHE 28 22.07 +/- 0.60 0.004% * 6.4656% (0.44 0.02 0.02) = 0.001% HE ARG+ 90 - HB2 ASP- 73 20.51 +/- 0.70 0.006% * 3.1151% (0.21 0.02 0.02) = 0.001% HN PHE 70 - HB2 TYR 81 16.36 +/- 0.36 0.022% * 0.4910% (0.03 0.02 0.02) = 0.001% HE ARG+ 90 - HB2 TYR 81 18.72 +/- 0.67 0.010% * 0.5426% (0.04 0.02 0.02) = 0.000% HH2 TRP 50 - HB2 TYR 81 18.01 +/- 0.56 0.013% * 0.2635% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1903 (1.78, 2.76, 41.29 ppm): 24 chemical-shift based assignments, quality = 0.0362, support = 4.1, residual support = 11.2: HG LEU 82 - HB2 TYR 81 4.89 +/- 0.12 89.196% * 52.6138% (0.04 4.11 11.26) = 99.829% kept HG LEU 42 - HB2 ASP- 73 8.61 +/- 0.66 3.231% * 0.8632% (0.12 0.02 0.02) = 0.059% HG LEU 82 - HB3 PHE 28 14.68 +/- 0.59 0.127% * 6.2880% (0.89 0.02 0.02) = 0.017% HG LEU 42 - HB3 PHE 28 13.80 +/- 0.93 0.203% * 3.6888% (0.52 0.02 0.02) = 0.016% HG LEU 82 - HB2 ASP- 73 12.19 +/- 0.40 0.386% * 1.4714% (0.21 0.02 0.02) = 0.012% HB3 LYS+ 20 - HB2 ASP- 73 12.17 +/- 0.80 0.418% * 1.1270% (0.16 0.02 0.02) = 0.010% HB3 LYS+ 17 - HB3 PHE 28 16.69 +/- 1.19 0.064% * 6.4723% (0.91 0.02 0.02) = 0.009% HD2 LYS+ 55 - HB3 PHE 28 16.50 +/- 0.98 0.065% * 5.8564% (0.83 0.02 0.02) = 0.008% HG3 ARG+ 53 - HB3 PHE 28 16.38 +/- 1.12 0.071% * 5.0913% (0.72 0.02 0.02) = 0.008% HB ILE 95 - HB2 TYR 81 7.97 +/- 0.32 4.914% * 0.0713% (0.01 0.02 0.02) = 0.007% HG2 ARG+ 53 - HB3 PHE 28 15.37 +/- 0.93 0.101% * 3.4128% (0.48 0.02 0.02) = 0.007% HB ILE 95 - HB3 PHE 28 14.37 +/- 0.49 0.142% * 1.7483% (0.25 0.02 0.02) = 0.005% HB3 LYS+ 17 - HB2 ASP- 73 16.10 +/- 0.95 0.077% * 1.5145% (0.21 0.02 0.02) = 0.002% HG3 ARG+ 53 - HB2 ASP- 73 16.11 +/- 0.78 0.073% * 1.1913% (0.17 0.02 0.02) = 0.002% HB ILE 95 - HB2 ASP- 73 13.50 +/- 0.53 0.208% * 0.4091% (0.06 0.02 0.02) = 0.002% HG2 ARG+ 53 - HB2 ASP- 73 15.42 +/- 0.60 0.093% * 0.7986% (0.11 0.02 0.02) = 0.002% HB3 LYS+ 17 - HB2 TYR 81 13.11 +/- 1.07 0.281% * 0.2638% (0.04 0.02 0.02) = 0.002% HB3 LYS+ 20 - HB3 PHE 28 21.27 +/- 0.55 0.013% * 4.8161% (0.68 0.02 0.02) = 0.001% HG LEU 42 - HB2 TYR 81 13.08 +/- 0.57 0.257% * 0.1503% (0.02 0.02 0.02) = 0.001% HD2 LYS+ 55 - HB2 ASP- 73 19.88 +/- 0.69 0.020% * 1.3704% (0.19 0.02 0.02) = 0.001% HB3 LYS+ 20 - HB2 TYR 81 18.54 +/- 0.51 0.031% * 0.1963% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 TYR 81 22.43 +/- 0.49 0.010% * 0.2075% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB2 TYR 81 23.29 +/- 0.51 0.008% * 0.2387% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 53 - HB2 TYR 81 21.34 +/- 0.45 0.013% * 0.1391% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1904 (0.60, 2.76, 41.29 ppm): 9 chemical-shift based assignments, quality = 0.937, support = 2.25, residual support = 19.8: QG2 ILE 24 - HB3 PHE 28 4.15 +/- 0.41 81.298% * 98.1461% (0.94 2.25 19.78) = 99.974% kept QD1 LEU 42 - HB2 ASP- 73 6.21 +/- 0.40 8.781% * 0.1567% (0.17 0.02 0.02) = 0.017% QD1 ILE 96 - HB2 ASP- 73 7.47 +/- 0.33 2.714% * 0.1396% (0.15 0.02 0.02) = 0.005% QD1 ILE 96 - HB2 TYR 81 6.54 +/- 0.59 6.518% * 0.0243% (0.03 0.02 7.48) = 0.002% QD1 LEU 42 - HB3 PHE 28 12.24 +/- 0.51 0.135% * 0.6697% (0.72 0.02 0.02) = 0.001% QD1 ILE 96 - HB3 PHE 28 14.61 +/- 0.52 0.047% * 0.5966% (0.64 0.02 0.02) = 0.000% T QG2 ILE 24 - HB2 TYR 81 11.29 +/- 0.62 0.231% * 0.0356% (0.04 0.02 0.02) = 0.000% QD1 LEU 42 - HB2 TYR 81 11.04 +/- 0.22 0.251% * 0.0273% (0.03 0.02 0.02) = 0.000% T QG2 ILE 24 - HB2 ASP- 73 16.21 +/- 0.50 0.026% * 0.2041% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1905 (0.58, 2.81, 41.29 ppm): 8 chemical-shift based assignments, quality = 0.338, support = 2.97, residual support = 19.8: T QG2 ILE 24 - HB2 PHE 28 3.10 +/- 0.38 98.868% * 98.3789% (0.34 2.97 19.78) = 99.997% kept QD2 LEU 22 - HB2 PHE 28 9.12 +/- 0.66 0.204% * 0.7292% (0.37 0.02 0.02) = 0.002% QD2 LEU 63 - HB2 PHE 28 9.30 +/- 0.63 0.145% * 0.4326% (0.22 0.02 0.02) = 0.001% QD2 LEU 22 - HB2 TYR 81 7.54 +/- 0.29 0.618% * 0.0548% (0.03 0.02 0.02) = 0.000% QD1 LEU 42 - HB2 PHE 28 12.19 +/- 0.52 0.033% * 0.2998% (0.15 0.02 0.02) = 0.000% T QG2 ILE 24 - HB2 TYR 81 11.29 +/- 0.62 0.054% * 0.0498% (0.03 0.02 0.02) = 0.000% QD1 LEU 42 - HB2 TYR 81 11.04 +/- 0.22 0.060% * 0.0225% (0.01 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TYR 81 13.53 +/- 0.26 0.017% * 0.0325% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1906 (1.71, 2.81, 41.29 ppm): 16 chemical-shift based assignments, quality = 0.443, support = 1.7, residual support = 21.0: HB3 PRO 25 - HB2 PHE 28 4.31 +/- 0.53 81.044% * 89.0104% (0.44 1.71 21.11) = 99.665% kept QB GLU- 30 - HB2 PHE 28 5.90 +/- 0.14 14.059% * 1.4119% (0.60 0.02 0.02) = 0.274% HG LEU 26 - HB2 PHE 28 7.77 +/- 0.44 2.926% * 0.9570% (0.41 0.02 12.41) = 0.039% HB2 GLU- 23 - HB2 PHE 28 11.27 +/- 0.25 0.297% * 2.0192% (0.86 0.02 0.02) = 0.008% QD LYS+ 60 - HB2 PHE 28 10.11 +/- 1.11 0.723% * 0.7940% (0.34 0.02 0.02) = 0.008% HG12 ILE 38 - HB2 PHE 28 12.57 +/- 0.53 0.168% * 2.1489% (0.91 0.02 0.02) = 0.005% HB ILE 14 - HB2 PHE 28 16.08 +/- 0.81 0.036% * 0.8737% (0.37 0.02 0.02) = 0.000% HB ILE 14 - HB2 TYR 81 10.50 +/- 0.58 0.470% * 0.0656% (0.03 0.02 0.02) = 0.000% HB2 GLU- 23 - HB2 TYR 81 13.48 +/- 0.56 0.101% * 0.1516% (0.06 0.02 0.02) = 0.000% HB3 PRO 25 - HB2 TYR 81 13.91 +/- 0.85 0.084% * 0.0784% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 48 - HB2 PHE 28 25.31 +/- 0.50 0.002% * 1.9444% (0.83 0.02 0.02) = 0.000% QD LYS+ 60 - HB2 TYR 81 15.47 +/- 1.96 0.054% * 0.0596% (0.03 0.02 0.02) = 0.000% QB GLU- 30 - HB2 TYR 81 18.46 +/- 0.70 0.015% * 0.1060% (0.05 0.02 0.02) = 0.000% HG LEU 26 - HB2 TYR 81 18.60 +/- 1.04 0.015% * 0.0719% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 48 - HB2 TYR 81 22.20 +/- 0.48 0.005% * 0.1460% (0.06 0.02 0.02) = 0.000% HG12 ILE 38 - HB2 TYR 81 24.14 +/- 0.82 0.003% * 0.1614% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1908 (7.54, 4.39, 55.84 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 2.0, residual support = 5.69: QD PHE 32 - HA ASN 29 2.25 +/- 0.30 72.681% * 98.3563% (0.95 2.00 5.70) = 99.753% kept O HN ASN 29 - HA ASN 29 2.68 +/- 0.01 27.319% * 0.6491% (0.62 0.02 12.28) = 0.247% HN LYS+ 80 - HA ASN 29 22.89 +/- 0.75 0.000% * 0.9946% (0.96 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1909 (7.32, 2.92, 37.48 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 1.72, residual support = 12.3: O HD21 ASN 29 - QB ASN 29 2.66 +/- 0.54 99.996% * 97.9875% (0.55 1.72 12.28) = 100.000% kept HE21 GLN 83 - QB ASN 29 15.69 +/- 0.92 0.004% * 2.0125% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1910 (7.53, 2.92, 37.48 ppm): 2 chemical-shift based assignments, quality = 0.634, support = 0.75, residual support = 5.7: QD PHE 32 - QB ASN 29 3.37 +/- 0.25 99.998% * 97.5608% (0.63 0.75 5.70) = 100.000% kept HN LYS+ 80 - QB ASN 29 21.75 +/- 0.72 0.002% * 2.4392% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1912 (7.46, 4.11, 57.92 ppm): 14 chemical-shift based assignments, quality = 0.835, support = 1.3, residual support = 12.2: O HN GLU- 30 - HA GLU- 30 2.73 +/- 0.03 80.745% * 52.9199% (0.98 1.53 14.35) = 85.154% kept O HN TYR 31 - HA GLU- 30 3.54 +/- 0.04 16.992% * 43.8135% (0.40 3.08 10.40) = 14.836% HN GLU- 30 - HA LEU 26 5.10 +/- 0.15 1.929% * 0.2484% (0.35 0.02 0.02) = 0.010% HN TYR 31 - HA LEU 26 6.91 +/- 0.19 0.311% * 0.1021% (0.14 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 30 11.50 +/- 0.35 0.015% * 0.1538% (0.22 0.02 0.02) = 0.000% HE21 GLN 8 - HA GLU- 30 16.22 +/- 0.70 0.002% * 0.6773% (0.96 0.02 0.02) = 0.000% HE21 GLN 8 - HA LEU 26 16.33 +/- 0.46 0.002% * 0.2435% (0.35 0.02 0.02) = 0.000% HN THR 39 - HA LEU 26 14.45 +/- 0.23 0.004% * 0.0553% (0.08 0.02 0.02) = 0.000% HN VAL 71 - HA GLU- 30 23.95 +/- 0.39 0.000% * 0.5017% (0.71 0.02 0.02) = 0.000% HN VAL 71 - HA LEU 26 20.75 +/- 0.28 0.000% * 0.1804% (0.26 0.02 0.02) = 0.000% HN LEU 76 - HA GLU- 30 27.35 +/- 0.58 0.000% * 0.5280% (0.75 0.02 0.02) = 0.000% HN LEU 76 - HA LEU 26 23.46 +/- 0.59 0.000% * 0.1898% (0.27 0.02 0.02) = 0.000% HD21 ASN 75 - HA GLU- 30 31.56 +/- 1.06 0.000% * 0.2841% (0.40 0.02 0.02) = 0.000% HD21 ASN 75 - HA LEU 26 27.60 +/- 1.21 0.000% * 0.1021% (0.14 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1913 (1.38, 1.70, 29.47 ppm): 10 chemical-shift based assignments, quality = 0.938, support = 0.019, residual support = 0.019: QB ALA 2 - QB GLU- 30 5.50 +/- 1.95 81.652% * 30.7378% (0.99 0.02 0.02) = 94.826% kept HG2 ARG+ 88 - QB GLU- 30 9.90 +/- 0.85 6.643% * 10.5082% (0.34 0.02 0.02) = 2.638% T HG13 ILE 38 - QB GLU- 30 9.60 +/- 0.47 6.776% * 4.7532% (0.15 0.02 0.02) = 1.217% HB3 LYS+ 60 - HD3 LYS+ 55 11.11 +/- 0.22 2.482% * 7.0102% (0.23 0.02 0.02) = 0.658% HB3 LYS+ 60 - QB GLU- 30 14.44 +/- 0.40 0.524% * 25.7315% (0.83 0.02 0.02) = 0.509% HG13 ILE 38 - HD3 LYS+ 55 13.37 +/- 1.07 1.057% * 1.2950% (0.04 0.02 0.02) = 0.052% T HG2 LYS+ 17 - HD3 LYS+ 55 14.34 +/- 0.93 0.636% * 1.8685% (0.06 0.02 0.02) = 0.045% T HG2 LYS+ 17 - QB GLU- 30 19.09 +/- 0.76 0.102% * 6.8585% (0.22 0.02 0.02) = 0.026% QB ALA 2 - HD3 LYS+ 55 18.95 +/- 2.30 0.074% * 8.3741% (0.27 0.02 0.02) = 0.024% HG2 ARG+ 88 - HD3 LYS+ 55 21.82 +/- 1.72 0.053% * 2.8628% (0.09 0.02 0.02) = 0.006% Distance limit 4.08 A violated in 13 structures by 1.67 A, eliminated. Peak unassigned. Peak 1914 (1.38, 4.11, 57.92 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 0.016, residual support = 0.016: QB ALA 2 - HA GLU- 30 7.73 +/- 2.20 51.417% * 28.7691% (0.98 0.02 0.02) = 79.952% kept HB3 LYS+ 60 - HA LEU 26 8.64 +/- 0.50 25.363% * 8.6583% (0.29 0.02 11.81) = 11.869% HG13 ILE 38 - HA GLU- 30 9.74 +/- 0.61 13.404% * 4.4488% (0.15 0.02 0.02) = 3.223% QB ALA 2 - HA LEU 26 11.98 +/- 2.68 3.620% * 10.3428% (0.35 0.02 0.02) = 2.024% HG2 ARG+ 88 - HA GLU- 30 12.88 +/- 0.78 2.582% * 9.8352% (0.33 0.02 0.02) = 1.373% HB3 LYS+ 60 - HA GLU- 30 14.93 +/- 0.40 0.937% * 24.0835% (0.82 0.02 0.02) = 1.219% HG13 ILE 38 - HA LEU 26 14.29 +/- 0.78 1.311% * 1.5994% (0.05 0.02 0.02) = 0.113% HG2 LYS+ 17 - HA LEU 26 15.52 +/- 0.90 0.815% * 2.3078% (0.08 0.02 0.02) = 0.102% HG2 ARG+ 88 - HA LEU 26 17.25 +/- 0.75 0.427% * 3.5359% (0.12 0.02 0.02) = 0.082% HG2 LYS+ 17 - HA GLU- 30 21.12 +/- 0.87 0.123% * 6.4193% (0.22 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 16 structures by 2.40 A, eliminated. Peak unassigned. Peak 1916 (4.46, 1.70, 29.47 ppm): 20 chemical-shift based assignments, quality = 0.888, support = 3.45, residual support = 10.4: HA TYR 31 - QB GLU- 30 4.10 +/- 0.04 60.975% * 96.1542% (0.89 3.45 10.40) = 99.952% kept HB THR 64 - HD3 LYS+ 55 4.77 +/- 0.69 28.861% * 0.0471% (0.08 0.02 33.93) = 0.023% HA MET 1 - QB GLU- 30 8.41 +/- 2.49 5.115% * 0.1088% (0.17 0.02 0.02) = 0.009% HA VAL 7 - QB GLU- 30 7.22 +/- 0.50 2.276% * 0.1728% (0.28 0.02 0.02) = 0.007% HA VAL 61 - HD3 LYS+ 55 7.32 +/- 0.26 1.934% * 0.1689% (0.27 0.02 28.64) = 0.006% HA GLU- 6 - QB GLU- 30 9.33 +/- 0.67 0.488% * 0.1728% (0.28 0.02 0.02) = 0.001% HA VAL 61 - QB GLU- 30 12.47 +/- 0.25 0.077% * 0.6201% (0.99 0.02 0.02) = 0.001% HA LYS+ 60 - QB GLU- 30 12.26 +/- 0.37 0.086% * 0.3025% (0.48 0.02 0.02) = 0.000% HA LYS+ 60 - HD3 LYS+ 55 11.71 +/- 0.26 0.114% * 0.0824% (0.13 0.02 0.02) = 0.000% HA TYR 31 - HD3 LYS+ 55 14.42 +/- 0.52 0.034% * 0.1519% (0.24 0.02 0.02) = 0.000% HA ASN 69 - HD3 LYS+ 55 16.22 +/- 0.87 0.016% * 0.1230% (0.20 0.02 0.02) = 0.000% HB THR 64 - QB GLU- 30 18.37 +/- 0.33 0.007% * 0.1728% (0.28 0.02 0.02) = 0.000% HA ASN 69 - QB GLU- 30 24.52 +/- 0.39 0.001% * 0.4513% (0.72 0.02 0.02) = 0.000% HA ASN 74 - QB GLU- 30 25.34 +/- 0.59 0.001% * 0.4269% (0.68 0.02 0.02) = 0.000% HA ASN 100 - QB GLU- 30 26.20 +/- 0.87 0.001% * 0.4750% (0.76 0.02 0.02) = 0.000% HA VAL 7 - HD3 LYS+ 55 19.00 +/- 0.60 0.006% * 0.0471% (0.08 0.02 0.02) = 0.000% HA ASN 74 - HD3 LYS+ 55 22.72 +/- 0.66 0.002% * 0.1163% (0.19 0.02 0.02) = 0.000% HA GLU- 6 - HD3 LYS+ 55 21.91 +/- 0.60 0.003% * 0.0471% (0.08 0.02 0.02) = 0.000% HA ASN 100 - HD3 LYS+ 55 26.48 +/- 0.98 0.001% * 0.1294% (0.21 0.02 0.02) = 0.000% HA MET 1 - HD3 LYS+ 55 23.94 +/- 2.94 0.002% * 0.0297% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1917 (4.77, 1.70, 29.47 ppm): 8 chemical-shift based assignments, quality = 0.0673, support = 5.29, residual support = 130.6: T HA LYS+ 55 - HD3 LYS+ 55 2.61 +/- 0.37 98.427% * 90.1787% (0.07 5.29 130.62) = 99.976% kept HA THR 64 - HD3 LYS+ 55 5.65 +/- 0.66 1.551% * 1.3540% (0.27 0.02 33.93) = 0.024% HA ILE 85 - QB GLU- 30 12.56 +/- 0.63 0.011% * 0.9923% (0.20 0.02 0.02) = 0.000% HA LYS+ 55 - QB GLU- 30 13.28 +/- 0.34 0.008% * 1.2503% (0.25 0.02 0.02) = 0.000% HA THR 64 - QB GLU- 30 18.05 +/- 0.28 0.001% * 4.9699% (0.98 0.02 0.02) = 0.000% HA TYR 81 - QB GLU- 30 19.49 +/- 0.65 0.001% * 0.7737% (0.15 0.02 0.02) = 0.000% HA ILE 85 - HD3 LYS+ 55 19.92 +/- 0.86 0.001% * 0.2703% (0.05 0.02 0.02) = 0.000% HA TYR 81 - HD3 LYS+ 55 20.88 +/- 0.58 0.001% * 0.2108% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1919 (7.45, 1.70, 29.47 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 1.8, residual support = 14.3: O HN GLU- 30 - QB GLU- 30 2.21 +/- 0.14 99.994% * 94.1824% (0.72 1.80 14.35) = 100.000% kept HE21 GLN 8 - QB GLU- 30 12.64 +/- 0.69 0.003% * 1.2059% (0.83 0.02 0.02) = 0.000% HN VAL 71 - HD3 LYS+ 55 15.21 +/- 0.70 0.001% * 0.3933% (0.27 0.02 0.02) = 0.000% HN GLU- 30 - HD3 LYS+ 55 14.80 +/- 0.54 0.001% * 0.2856% (0.20 0.02 0.02) = 0.000% HN VAL 71 - QB GLU- 30 21.49 +/- 0.34 0.000% * 1.4437% (0.99 0.02 0.02) = 0.000% HE21 GLN 8 - HD3 LYS+ 55 22.11 +/- 0.58 0.000% * 0.3285% (0.23 0.02 0.02) = 0.000% HD21 ASN 75 - QB GLU- 30 27.79 +/- 0.99 0.000% * 1.2523% (0.86 0.02 0.02) = 0.000% HN LEU 76 - QB GLU- 30 23.99 +/- 0.56 0.000% * 0.4456% (0.31 0.02 0.02) = 0.000% HD21 ASN 75 - HD3 LYS+ 55 24.63 +/- 1.21 0.000% * 0.3412% (0.23 0.02 0.02) = 0.000% HN LEU 76 - HD3 LYS+ 55 21.34 +/- 0.73 0.000% * 0.1214% (0.08 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1920 (7.47, 1.70, 29.47 ppm): 14 chemical-shift based assignments, quality = 0.386, support = 1.08, residual support = 8.63: O HN GLU- 30 - QB GLU- 30 2.21 +/- 0.14 82.558% * 23.7559% (0.64 1.80 14.35) = 60.172% kept HN TYR 31 - QB GLU- 30 2.92 +/- 0.17 17.420% * 74.5186% (0.91 3.95 10.40) = 39.828% HN THR 39 - QB GLU- 30 11.08 +/- 0.22 0.005% * 0.2968% (0.72 0.02 0.02) = 0.000% HE21 GLN 8 - QB GLU- 30 12.64 +/- 0.69 0.003% * 0.2151% (0.52 0.02 0.02) = 0.000% HN THR 39 - HD3 LYS+ 55 11.24 +/- 0.54 0.005% * 0.0809% (0.20 0.02 0.02) = 0.000% HN LYS+ 60 - QB GLU- 30 13.48 +/- 0.31 0.002% * 0.2151% (0.52 0.02 0.02) = 0.000% HN LYS+ 60 - HD3 LYS+ 55 11.44 +/- 0.23 0.004% * 0.0586% (0.14 0.02 0.02) = 0.000% HN TYR 31 - HD3 LYS+ 55 14.07 +/- 0.49 0.001% * 0.1028% (0.25 0.02 0.02) = 0.000% HN GLU- 30 - HD3 LYS+ 55 14.80 +/- 0.54 0.001% * 0.0720% (0.17 0.02 0.02) = 0.000% HN LEU 76 - QB GLU- 30 23.99 +/- 0.56 0.000% * 0.4007% (0.97 0.02 0.02) = 0.000% HN VAL 71 - HD3 LYS+ 55 15.21 +/- 0.70 0.001% * 0.0248% (0.06 0.02 0.02) = 0.000% HN LEU 76 - HD3 LYS+ 55 21.34 +/- 0.73 0.000% * 0.1092% (0.26 0.02 0.02) = 0.000% HN VAL 71 - QB GLU- 30 21.49 +/- 0.34 0.000% * 0.0910% (0.22 0.02 0.02) = 0.000% HE21 GLN 8 - HD3 LYS+ 55 22.11 +/- 0.58 0.000% * 0.0586% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1921 (7.49, 4.11, 57.92 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 3.08, residual support = 10.4: O HN TYR 31 - HA GLU- 30 3.54 +/- 0.04 97.245% * 97.1938% (0.78 3.08 10.40) = 99.992% kept HN TYR 31 - HA LEU 26 6.91 +/- 0.19 1.776% * 0.2265% (0.28 0.02 0.02) = 0.004% HN LYS+ 60 - HA LEU 26 7.87 +/- 0.25 0.839% * 0.2823% (0.35 0.02 11.81) = 0.003% HN THR 39 - HA GLU- 30 11.50 +/- 0.35 0.084% * 0.7595% (0.95 0.02 0.02) = 0.001% HN LYS+ 60 - HA GLU- 30 13.50 +/- 0.32 0.032% * 0.7852% (0.98 0.02 0.02) = 0.000% HN THR 39 - HA LEU 26 14.45 +/- 0.23 0.021% * 0.2730% (0.34 0.02 0.02) = 0.000% HN LEU 76 - HA GLU- 30 27.35 +/- 0.58 0.000% * 0.3528% (0.44 0.02 0.02) = 0.000% HN LEU 76 - HA LEU 26 23.46 +/- 0.59 0.001% * 0.1268% (0.16 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1922 (0.49, 2.82, 38.51 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 2.44, residual support = 23.0: QG2 VAL 7 - HB2 TYR 31 4.14 +/- 0.35 100.000% *100.0000% (0.82 2.44 22.99) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1923 (0.28, 2.82, 38.51 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 2.44, residual support = 23.0: QG1 VAL 7 - HB2 TYR 31 2.72 +/- 0.58 100.000% *100.0000% (0.37 2.44 22.99) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1924 (6.35, 1.93, 38.51 ppm): 2 chemical-shift based assignments, quality = 0.931, support = 4.44, residual support = 87.0: O T QD TYR 31 - HB3 TYR 31 2.45 +/- 0.13 99.999% * 99.5711% (0.93 4.44 86.97) = 100.000% kept HD1 TRP 67 - HB3 TYR 31 18.11 +/- 0.92 0.001% * 0.4289% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1925 (7.48, 1.93, 38.51 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.08, residual support = 87.0: O HN TYR 31 - HB3 TYR 31 3.16 +/- 0.60 96.767% * 98.6138% (0.95 5.08 86.97) = 99.992% kept HN GLU- 30 - HB3 TYR 31 5.78 +/- 0.69 2.639% * 0.2086% (0.51 0.02 10.40) = 0.006% HN THR 39 - HB3 TYR 31 8.47 +/- 0.70 0.521% * 0.3311% (0.81 0.02 0.02) = 0.002% HE21 GLN 8 - HB3 TYR 31 11.60 +/- 0.79 0.064% * 0.1630% (0.40 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 TYR 31 16.55 +/- 0.82 0.006% * 0.2564% (0.62 0.02 0.02) = 0.000% HN LEU 76 - HB3 TYR 31 23.58 +/- 0.92 0.001% * 0.3659% (0.89 0.02 0.02) = 0.000% HN VAL 71 - HB3 TYR 31 20.29 +/- 0.87 0.002% * 0.0612% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1926 (6.36, 2.82, 38.51 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 3.82, residual support = 87.0: O T QD TYR 31 - HB2 TYR 31 2.43 +/- 0.07 99.999% * 99.4599% (0.93 3.82 86.97) = 100.000% kept HD1 TRP 67 - HB2 TYR 31 17.64 +/- 0.88 0.001% * 0.5401% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1927 (7.48, 2.82, 38.51 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 4.38, residual support = 87.0: O HN TYR 31 - HB2 TYR 31 2.85 +/- 0.51 97.633% * 98.3971% (0.96 4.38 86.97) = 99.994% kept HN GLU- 30 - HB2 TYR 31 5.45 +/- 0.56 2.060% * 0.2412% (0.52 0.02 10.40) = 0.005% HN THR 39 - HB2 TYR 31 8.63 +/- 0.42 0.265% * 0.3829% (0.82 0.02 0.02) = 0.001% HE21 GLN 8 - HB2 TYR 31 11.41 +/- 0.89 0.036% * 0.1885% (0.40 0.02 0.02) = 0.000% HN LYS+ 60 - HB2 TYR 31 16.06 +/- 0.70 0.004% * 0.2965% (0.63 0.02 0.02) = 0.000% HN LEU 76 - HB2 TYR 31 23.13 +/- 0.91 0.001% * 0.4232% (0.90 0.02 0.02) = 0.000% HN VAL 71 - HB2 TYR 31 19.89 +/- 0.84 0.001% * 0.0707% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1928 (2.09, 2.42, 34.42 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 5.0, residual support = 93.8: O T HB3 PRO 37 - HB2 PRO 37 1.75 +/- 0.00 99.999% * 98.5920% (0.99 5.00 93.77) = 100.000% kept HG2 MET 54 - HB2 PRO 37 12.19 +/- 0.50 0.001% * 0.3545% (0.89 0.02 0.02) = 0.000% HB2 MET 1 - HB2 PRO 37 17.59 +/- 3.20 0.000% * 0.2870% (0.72 0.02 0.02) = 0.000% QB ARG+ 88 - HB2 PRO 37 15.01 +/- 0.65 0.000% * 0.2238% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 11 - HB2 PRO 37 21.62 +/- 0.47 0.000% * 0.1483% (0.37 0.02 0.02) = 0.000% HB2 GLU- 16 - HB2 PRO 37 27.71 +/- 0.82 0.000% * 0.3944% (0.99 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1929 (1.93, 2.42, 34.42 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 5.24, residual support = 93.8: O T QG PRO 37 - HB2 PRO 37 2.20 +/- 0.00 99.983% * 97.9601% (0.99 5.24 93.77) = 100.000% kept HB3 ARG+ 53 - HB2 PRO 37 10.46 +/- 1.09 0.012% * 0.3127% (0.83 0.02 0.02) = 0.000% HB3 TYR 31 - HB2 PRO 37 11.64 +/- 0.49 0.005% * 0.3744% (0.99 0.02 0.02) = 0.000% QB GLU- 6 - HB2 PRO 37 17.78 +/- 0.66 0.000% * 0.3456% (0.91 0.02 0.02) = 0.000% HB2 LYS+ 60 - HB2 PRO 37 18.95 +/- 0.47 0.000% * 0.3357% (0.89 0.02 0.02) = 0.000% HB VAL 71 - HB2 PRO 37 23.28 +/- 0.64 0.000% * 0.1678% (0.44 0.02 0.02) = 0.000% HB3 GLU- 16 - HB2 PRO 37 27.61 +/- 1.04 0.000% * 0.3357% (0.89 0.02 0.02) = 0.000% HB3 GLU- 77 - HB2 PRO 37 30.86 +/- 0.53 0.000% * 0.1678% (0.44 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1930 (1.32, 2.42, 34.42 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 0.0193, residual support = 15.7: T QB ALA 34 - HB2 PRO 37 6.32 +/- 0.05 92.754% * 21.1910% (0.86 0.02 16.23) = 96.684% kept QG LYS+ 55 - HB2 PRO 37 9.94 +/- 0.49 6.468% * 7.5402% (0.31 0.02 0.02) = 2.399% HG LEU 63 - HB2 PRO 37 14.76 +/- 0.49 0.580% * 24.2135% (0.98 0.02 0.02) = 0.691% QG LYS+ 60 - HB2 PRO 37 17.92 +/- 0.41 0.181% * 23.1095% (0.94 0.02 0.02) = 0.206% HG12 ILE 14 - HB2 PRO 37 26.80 +/- 1.11 0.016% * 23.9459% (0.97 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 1931 (3.53, 2.42, 34.42 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 4.39, residual support = 93.8: O T HD3 PRO 37 - HB2 PRO 37 4.12 +/- 0.00 99.959% * 99.0057% (0.68 4.39 93.77) = 100.000% kept QB SER 49 - HB2 PRO 37 16.73 +/- 0.40 0.023% * 0.3986% (0.60 0.02 0.02) = 0.000% HA GLU- 23 - HB2 PRO 37 17.73 +/- 0.23 0.016% * 0.1463% (0.22 0.02 0.02) = 0.000% QB SER 15 - HB2 PRO 37 26.74 +/- 0.37 0.001% * 0.2466% (0.37 0.02 0.02) = 0.000% HA LEU 76 - HB2 PRO 37 27.34 +/- 0.51 0.001% * 0.2028% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1932 (4.68, 2.42, 34.42 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 5.0, residual support = 93.8: O HA PRO 37 - HB2 PRO 37 2.73 +/- 0.00 100.000% * 99.8325% (0.97 5.00 93.77) = 100.000% kept HA ILE 96 - HB2 PRO 37 27.54 +/- 0.38 0.000% * 0.1675% (0.41 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1933 (1.93, 2.09, 34.42 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 5.24, residual support = 93.8: O T QG PRO 37 - HB3 PRO 37 2.23 +/- 0.00 99.970% * 97.9601% (0.99 5.24 93.77) = 100.000% kept HB3 ARG+ 53 - HB3 PRO 37 9.64 +/- 1.13 0.023% * 0.3127% (0.83 0.02 0.02) = 0.000% HB3 TYR 31 - HB3 PRO 37 11.18 +/- 0.39 0.006% * 0.3744% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 60 - HB3 PRO 37 17.21 +/- 0.47 0.000% * 0.3357% (0.89 0.02 0.02) = 0.000% QB GLU- 6 - HB3 PRO 37 17.71 +/- 0.62 0.000% * 0.3456% (0.91 0.02 0.02) = 0.000% HB VAL 71 - HB3 PRO 37 22.36 +/- 0.63 0.000% * 0.1678% (0.44 0.02 0.02) = 0.000% T HB3 GLU- 16 - HB3 PRO 37 26.12 +/- 1.05 0.000% * 0.3357% (0.89 0.02 0.02) = 0.000% HB3 GLU- 77 - HB3 PRO 37 29.79 +/- 0.52 0.000% * 0.1678% (0.44 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1934 (1.32, 2.09, 34.42 ppm): 5 chemical-shift based assignments, quality = 0.521, support = 2.25, residual support = 16.2: T QB ALA 34 - HB3 PRO 37 4.95 +/- 0.04 98.695% * 95.8974% (0.52 2.25 16.23) = 99.993% kept QG2 THR 51 - HB3 PRO 37 10.68 +/- 0.32 0.992% * 0.3206% (0.20 0.02 0.02) = 0.003% HG LEU 63 - HB3 PRO 37 13.62 +/- 0.53 0.232% * 1.2382% (0.76 0.02 0.02) = 0.003% QG LYS+ 60 - HB3 PRO 37 16.39 +/- 0.41 0.076% * 1.0481% (0.64 0.02 0.02) = 0.001% HG12 ILE 14 - HB3 PRO 37 25.37 +/- 1.13 0.006% * 1.4956% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1935 (2.42, 2.09, 34.42 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 5.0, residual support = 93.8: O T HB2 PRO 37 - HB3 PRO 37 1.75 +/- 0.00 100.000% * 99.5742% (0.91 5.00 93.77) = 100.000% kept HA PHE 70 - HB3 PRO 37 22.34 +/- 0.48 0.000% * 0.3297% (0.76 0.02 0.02) = 0.000% HB2 GLN 8 - HB3 PRO 37 20.49 +/- 0.31 0.000% * 0.0961% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1936 (3.54, 2.09, 34.42 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 4.39, residual support = 93.8: O T HD3 PRO 37 - HB3 PRO 37 3.53 +/- 0.00 99.991% * 99.4505% (0.34 4.39 93.77) = 100.000% kept QB SER 49 - HB3 PRO 37 16.86 +/- 0.40 0.009% * 0.3696% (0.28 0.02 0.02) = 0.000% QB SER 15 - HB3 PRO 37 25.58 +/- 0.36 0.001% * 0.1799% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1937 (4.68, 2.09, 34.42 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 5.0, residual support = 93.8: O HA PRO 37 - HB3 PRO 37 2.30 +/- 0.00 100.000% * 99.8325% (0.97 5.00 93.77) = 100.000% kept HA ILE 96 - HB3 PRO 37 26.76 +/- 0.38 0.000% * 0.1675% (0.41 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1938 (1.31, 1.93, 25.36 ppm): 5 chemical-shift based assignments, quality = 0.222, support = 2.25, residual support = 16.2: QB ALA 34 - QG PRO 37 4.58 +/- 0.06 99.340% * 93.2499% (0.22 2.25 16.23) = 99.988% kept QG2 THR 51 - QG PRO 37 11.18 +/- 0.28 0.475% * 1.8122% (0.49 0.02 0.02) = 0.009% T HG LEU 63 - QG PRO 37 14.19 +/- 0.52 0.114% * 1.5306% (0.41 0.02 0.02) = 0.002% T QG LYS+ 60 - QG PRO 37 15.52 +/- 0.39 0.067% * 1.1491% (0.31 0.02 0.02) = 0.001% HG12 ILE 14 - QG PRO 37 24.35 +/- 1.03 0.005% * 2.2582% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1939 (0.86, 1.93, 25.36 ppm): 5 chemical-shift based assignments, quality = 0.32, support = 0.0156, residual support = 0.0156: QG2 VAL 40 - QG PRO 37 8.91 +/- 0.26 77.373% * 14.5127% (0.41 0.02 0.02) = 78.014% kept QD2 LEU 43 - QG PRO 37 13.80 +/- 0.20 5.677% * 24.2486% (0.69 0.02 0.02) = 9.565% QD2 LEU 26 - QG PRO 37 11.92 +/- 0.84 14.571% * 7.8593% (0.22 0.02 0.02) = 7.956% QD1 ILE 95 - QG PRO 37 17.79 +/- 0.32 1.248% * 33.3935% (0.94 0.02 0.02) = 2.896% QD1 ILE 85 - QG PRO 37 18.22 +/- 0.79 1.130% * 19.9859% (0.56 0.02 0.02) = 1.569% Distance limit 5.50 A violated in 20 structures by 3.41 A, eliminated. Peak unassigned. Peak 1940 (2.42, 1.93, 25.36 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 5.24, residual support = 93.8: O T HB2 PRO 37 - QG PRO 37 2.20 +/- 0.00 100.000% * 99.5940% (0.92 5.24 93.77) = 100.000% kept HA PHE 70 - QG PRO 37 22.08 +/- 0.42 0.000% * 0.3144% (0.76 0.02 0.02) = 0.000% HB2 GLN 8 - QG PRO 37 19.39 +/- 0.31 0.000% * 0.0916% (0.22 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1941 (3.55, 1.93, 25.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1942 (4.68, 1.93, 25.36 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 4.95, residual support = 93.8: O HA PRO 37 - QG PRO 37 3.50 +/- 0.00 99.999% * 99.8309% (0.98 4.95 93.77) = 100.000% kept HA ILE 96 - QG PRO 37 25.70 +/- 0.30 0.001% * 0.1691% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1943 (2.42, 3.52, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 4.39, residual support = 93.8: O T HB2 PRO 37 - HD3 PRO 37 4.12 +/- 0.00 99.990% * 99.5150% (0.91 4.39 93.77) = 100.000% kept HB2 GLN 8 - HD3 PRO 37 20.07 +/- 0.39 0.008% * 0.1094% (0.22 0.02 0.02) = 0.000% HA PHE 70 - HD3 PRO 37 24.79 +/- 0.38 0.002% * 0.3756% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1944 (2.09, 3.52, 50.28 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.39, residual support = 93.8: O T HB3 PRO 37 - HD3 PRO 37 3.53 +/- 0.00 99.829% * 98.3984% (0.99 4.39 93.77) = 99.999% kept HB2 MET 1 - HD3 PRO 37 14.62 +/- 3.13 0.087% * 0.3265% (0.72 0.02 0.02) = 0.000% HG2 MET 54 - HD3 PRO 37 12.14 +/- 0.32 0.062% * 0.4032% (0.89 0.02 0.02) = 0.000% QB ARG+ 88 - HD3 PRO 37 14.77 +/- 0.62 0.019% * 0.2546% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 11 - HD3 PRO 37 21.05 +/- 0.57 0.002% * 0.1687% (0.37 0.02 0.02) = 0.000% HB2 GLU- 16 - HD3 PRO 37 27.46 +/- 0.87 0.000% * 0.4486% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1945 (1.92, 3.52, 50.28 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 4.49, residual support = 93.8: O QG PRO 37 - HD3 PRO 37 2.22 +/- 0.00 99.984% * 97.0783% (0.79 4.49 93.77) = 100.000% kept HB3 TYR 31 - HD3 PRO 37 10.16 +/- 0.32 0.011% * 0.4507% (0.83 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 PRO 37 12.62 +/- 1.15 0.004% * 0.2626% (0.48 0.02 0.02) = 0.000% QB GLU- 6 - HD3 PRO 37 16.98 +/- 0.61 0.001% * 0.5289% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 60 - HD3 PRO 37 17.13 +/- 0.50 0.000% * 0.5348% (0.98 0.02 0.02) = 0.000% HB VAL 71 - HD3 PRO 37 24.49 +/- 0.48 0.000% * 0.4321% (0.79 0.02 0.02) = 0.000% HB3 GLU- 16 - HD3 PRO 37 27.45 +/- 1.10 0.000% * 0.5348% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 17 - HD3 PRO 37 23.60 +/- 0.76 0.000% * 0.0833% (0.15 0.02 0.02) = 0.000% HB3 GLU- 77 - HD3 PRO 37 31.51 +/- 0.44 0.000% * 0.0945% (0.17 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1946 (1.32, 3.52, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 3.37, residual support = 16.2: T QB ALA 34 - HD3 PRO 37 4.54 +/- 0.04 99.117% * 97.8390% (0.86 3.37 16.23) = 99.998% kept QG LYS+ 55 - HD3 PRO 37 10.39 +/- 0.61 0.762% * 0.2068% (0.31 0.02 0.02) = 0.002% HG LEU 63 - HD3 PRO 37 15.37 +/- 0.74 0.068% * 0.6640% (0.98 0.02 0.02) = 0.000% QG LYS+ 60 - HD3 PRO 37 16.16 +/- 0.45 0.050% * 0.6337% (0.94 0.02 0.02) = 0.000% HG12 ILE 14 - HD3 PRO 37 26.17 +/- 1.18 0.003% * 0.6566% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1947 (4.69, 3.52, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 4.18, residual support = 93.8: O HA PRO 37 - HD3 PRO 37 3.79 +/- 0.00 99.999% * 99.7438% (0.91 4.18 93.77) = 100.000% kept HA ILE 96 - HD3 PRO 37 27.79 +/- 0.31 0.001% * 0.0798% (0.15 0.02 0.02) = 0.000% HA HIS 99 - HD3 PRO 37 34.38 +/- 0.53 0.000% * 0.1764% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1948 (4.69, 3.62, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 4.18, residual support = 93.8: O HA PRO 37 - HD2 PRO 37 3.98 +/- 0.00 99.999% * 99.7438% (0.91 4.18 93.77) = 100.000% kept HA ILE 96 - HD2 PRO 37 28.42 +/- 0.31 0.001% * 0.0798% (0.15 0.02 0.02) = 0.000% HA HIS 99 - HD2 PRO 37 34.96 +/- 0.58 0.000% * 0.1764% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1949 (2.40, 3.62, 50.28 ppm): 6 chemical-shift based assignments, quality = 0.276, support = 4.39, residual support = 93.8: O HB2 PRO 37 - HD2 PRO 37 3.85 +/- 0.00 99.345% * 96.8847% (0.28 4.39 93.77) = 99.997% kept HE3 LYS+ 56 - HD2 PRO 37 9.52 +/- 0.91 0.551% * 0.3144% (0.20 0.02 0.02) = 0.002% HB3 ASP- 89 - HD2 PRO 37 12.41 +/- 0.79 0.097% * 0.8995% (0.56 0.02 0.02) = 0.001% HB2 GLN 8 - HD2 PRO 37 20.38 +/- 0.43 0.005% * 1.3781% (0.86 0.02 0.02) = 0.000% HG3 GLU- 68 - HD2 PRO 37 25.10 +/- 0.48 0.001% * 0.2782% (0.17 0.02 0.02) = 0.000% HA PHE 70 - HD2 PRO 37 25.30 +/- 0.36 0.001% * 0.2451% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1950 (1.92, 3.62, 50.28 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 4.49, residual support = 93.8: O QG PRO 37 - HD2 PRO 37 2.21 +/- 0.00 99.987% * 97.0783% (0.79 4.49 93.77) = 100.000% kept HB3 TYR 31 - HD2 PRO 37 10.30 +/- 0.44 0.010% * 0.4507% (0.83 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 37 13.39 +/- 1.13 0.002% * 0.2626% (0.48 0.02 0.02) = 0.000% QB GLU- 6 - HD2 PRO 37 16.75 +/- 0.64 0.001% * 0.5289% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 60 - HD2 PRO 37 18.82 +/- 0.49 0.000% * 0.5348% (0.98 0.02 0.02) = 0.000% HB VAL 71 - HD2 PRO 37 25.35 +/- 0.47 0.000% * 0.4321% (0.79 0.02 0.02) = 0.000% HB3 GLU- 16 - HD2 PRO 37 28.89 +/- 1.09 0.000% * 0.5348% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 17 - HD2 PRO 37 24.96 +/- 0.76 0.000% * 0.0833% (0.15 0.02 0.02) = 0.000% HB3 GLU- 77 - HD2 PRO 37 32.50 +/- 0.45 0.000% * 0.0945% (0.17 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1951 (2.08, 3.62, 50.28 ppm): 7 chemical-shift based assignments, quality = 0.757, support = 4.39, residual support = 93.8: O HB3 PRO 37 - HD2 PRO 37 4.04 +/- 0.00 99.601% * 97.5825% (0.76 4.39 93.77) = 99.999% kept HB2 MET 1 - HD2 PRO 37 14.30 +/- 3.21 0.258% * 0.1986% (0.34 0.02 0.02) = 0.001% HG2 MET 54 - HD2 PRO 37 13.31 +/- 0.37 0.079% * 0.5706% (0.97 0.02 0.02) = 0.000% QB ARG+ 88 - HD2 PRO 37 14.18 +/- 0.69 0.056% * 0.5374% (0.91 0.02 0.02) = 0.000% HB2 LYS+ 11 - HD2 PRO 37 22.10 +/- 0.53 0.004% * 0.4449% (0.76 0.02 0.02) = 0.000% HG3 GLN 83 - HD2 PRO 37 23.61 +/- 0.67 0.003% * 0.1797% (0.31 0.02 0.02) = 0.000% HB2 GLU- 16 - HD2 PRO 37 28.87 +/- 0.86 0.001% * 0.4863% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1952 (1.32, 3.62, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 0.0198, residual support = 16.0: QB ALA 34 - HD2 PRO 37 5.98 +/- 0.05 97.705% * 21.1910% (0.86 0.02 16.23) = 98.863% kept QG LYS+ 55 - HD2 PRO 37 11.66 +/- 0.58 1.894% * 7.5402% (0.31 0.02 0.02) = 0.682% HG LEU 63 - HD2 PRO 37 16.37 +/- 0.71 0.239% * 24.2135% (0.98 0.02 0.02) = 0.276% QG LYS+ 60 - HD2 PRO 37 17.63 +/- 0.45 0.151% * 23.1095% (0.94 0.02 0.02) = 0.167% HG12 ILE 14 - HD2 PRO 37 27.49 +/- 1.17 0.011% * 23.9459% (0.97 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 20 structures by 0.48 A, eliminated. Peak unassigned. Peak 1953 (8.44, 2.42, 34.42 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 3.91, residual support = 23.7: HN PHE 36 - HB2 PRO 37 5.30 +/- 0.02 99.427% * 99.3346% (0.98 3.91 23.70) = 99.999% kept HN THR 91 - HB2 PRO 37 12.74 +/- 0.40 0.521% * 0.1277% (0.25 0.02 0.02) = 0.001% HN GLU- 23 - HB2 PRO 37 19.77 +/- 0.20 0.037% * 0.1581% (0.31 0.02 0.02) = 0.000% HN GLY 47 - HB2 PRO 37 26.34 +/- 0.99 0.007% * 0.2900% (0.56 0.02 0.02) = 0.000% HN SER 46 - HB2 PRO 37 25.35 +/- 0.59 0.008% * 0.0897% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1954 (8.42, 1.93, 25.36 ppm): 2 chemical-shift based assignments, quality = 0.447, support = 4.33, residual support = 23.7: HN PHE 36 - QG PRO 37 3.58 +/- 0.04 99.999% * 99.0342% (0.45 4.33 23.70) = 100.000% kept HN GLY 47 - QG PRO 37 25.34 +/- 0.87 0.001% * 0.9658% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1955 (8.45, 2.09, 34.42 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 3.91, residual support = 23.7: HN PHE 36 - HB3 PRO 37 4.34 +/- 0.02 99.814% * 99.0334% (0.86 3.91 23.70) = 100.000% kept HN THR 91 - HB3 PRO 37 12.67 +/- 0.37 0.164% * 0.2616% (0.44 0.02 0.02) = 0.000% HN GLU- 23 - HB3 PRO 37 18.33 +/- 0.21 0.018% * 0.3070% (0.52 0.02 0.02) = 0.000% HN SER 46 - HB3 PRO 37 25.32 +/- 0.58 0.003% * 0.1990% (0.34 0.02 0.02) = 0.000% HN GLY 47 - HB3 PRO 37 26.42 +/- 1.01 0.002% * 0.1990% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1956 (4.69, 3.52, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 4.18, residual support = 93.8: O HA PRO 37 - HD3 PRO 37 3.79 +/- 0.00 99.905% * 99.3377% (0.72 4.18 93.77) = 100.000% kept HA ARG+ 53 - HD3 PRO 37 12.16 +/- 0.28 0.093% * 0.1458% (0.22 0.02 0.02) = 0.000% HA LYS+ 20 - HD3 PRO 37 22.40 +/- 0.45 0.002% * 0.1458% (0.22 0.02 0.02) = 0.000% HA HIS 99 - HD3 PRO 37 34.38 +/- 0.53 0.000% * 0.3707% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1957 (1.19, 2.58, 50.28 ppm): 7 chemical-shift based assignments, quality = 0.558, support = 0.746, residual support = 1.28: HD3 LYS+ 56 - HD3 PRO 35 3.07 +/- 0.71 90.051% * 83.9240% (0.56 0.75 1.29) = 99.523% kept T QE MET 54 - HD3 PRO 35 4.89 +/- 0.21 9.867% * 3.6490% (0.91 0.02 0.02) = 0.474% QG2 THR 39 - HD3 PRO 35 12.00 +/- 0.30 0.042% * 3.8149% (0.96 0.02 0.02) = 0.002% HG3 GLU- 23 - HD3 PRO 35 13.92 +/- 0.51 0.018% * 2.8704% (0.72 0.02 0.02) = 0.001% QG2 THR 4 - HD3 PRO 35 16.90 +/- 2.15 0.006% * 3.7393% (0.94 0.02 0.02) = 0.000% HB3 LEU 42 - HD3 PRO 35 16.36 +/- 0.65 0.006% * 1.2201% (0.31 0.02 0.02) = 0.000% QG1 VAL 65 - HD3 PRO 35 15.27 +/- 0.44 0.010% * 0.7823% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1958 (2.01, 2.58, 50.28 ppm): 8 chemical-shift based assignments, quality = 0.794, support = 4.41, residual support = 29.2: T HG2 PRO 33 - HD3 PRO 35 4.70 +/- 0.11 97.198% * 97.5003% (0.79 4.41 29.18) = 99.986% kept T HG3 MET 54 - HD3 PRO 35 9.35 +/- 0.37 1.630% * 0.5504% (0.99 0.02 0.02) = 0.009% T HB2 ARG+ 53 - HD3 PRO 35 11.87 +/- 0.81 0.420% * 0.5219% (0.94 0.02 0.02) = 0.002% HB ILE 38 - HD3 PRO 35 11.55 +/- 0.46 0.459% * 0.2268% (0.41 0.02 0.02) = 0.001% T HB3 MET 1 - HD3 PRO 35 15.76 +/- 3.05 0.186% * 0.4785% (0.86 0.02 0.02) = 0.001% HB VAL 52 - HD3 PRO 35 16.03 +/- 1.03 0.068% * 0.3569% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD3 PRO 35 20.26 +/- 0.88 0.016% * 0.2685% (0.48 0.02 0.02) = 0.000% T QG PRO 12 - HD3 PRO 35 19.10 +/- 0.81 0.023% * 0.0966% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1959 (1.84, 2.58, 50.28 ppm): 9 chemical-shift based assignments, quality = 0.826, support = 4.18, residual support = 29.1: T HB3 PRO 33 - HD3 PRO 35 4.94 +/- 0.05 74.795% * 96.6145% (0.83 4.18 29.18) = 99.829% kept HG3 PRO 33 - HD3 PRO 35 6.27 +/- 0.10 18.053% * 0.5337% (0.96 0.02 29.18) = 0.133% QB MET 54 - HD3 PRO 35 7.87 +/- 0.54 4.941% * 0.3578% (0.64 0.02 0.02) = 0.024% HB ILE 24 - HD3 PRO 35 9.60 +/- 0.30 1.431% * 0.4619% (0.83 0.02 0.02) = 0.009% HB3 ARG+ 90 - HD3 PRO 35 12.50 +/- 0.50 0.295% * 0.5232% (0.94 0.02 0.02) = 0.002% HD3 PRO 25 - HD3 PRO 35 11.85 +/- 0.56 0.413% * 0.3131% (0.56 0.02 0.02) = 0.002% HB3 LYS+ 11 - HD3 PRO 35 17.14 +/- 0.69 0.045% * 0.4428% (0.79 0.02 0.02) = 0.000% T QE MET 10 - HD3 PRO 35 19.17 +/- 0.57 0.023% * 0.4619% (0.83 0.02 0.02) = 0.000% QB LYS+ 72 - HD3 PRO 35 24.21 +/- 0.30 0.005% * 0.2910% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1960 (3.06, 2.58, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.957, support = 4.91, residual support = 20.8: QB PHE 32 - HD3 PRO 35 4.07 +/- 0.14 99.930% * 99.4691% (0.96 4.91 20.75) = 100.000% kept HB2 PHE 92 - HD3 PRO 35 15.48 +/- 0.31 0.034% * 0.3877% (0.91 0.02 0.02) = 0.000% HB2 PHE 9 - HD3 PRO 35 15.29 +/- 0.45 0.037% * 0.1433% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1961 (3.73, 2.58, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 2.0, residual support = 8.29: O T HD2 PRO 35 - HD3 PRO 35 1.75 +/- 0.00 100.000% * 98.8664% (0.91 2.00 8.29) = 100.000% kept HA2 GLY 47 - HD3 PRO 35 30.23 +/- 0.51 0.000% * 0.9887% (0.91 0.02 0.02) = 0.000% HA2 GLY 79 - HD3 PRO 35 29.91 +/- 0.62 0.000% * 0.1449% (0.13 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1962 (4.74, 2.58, 50.28 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 3.24, residual support = 7.04: O HA ALA 34 - HD3 PRO 35 3.73 +/- 0.01 97.735% * 97.0627% (0.60 3.24 7.04) = 99.978% kept HA LYS+ 55 - HD3 PRO 35 7.21 +/- 0.53 2.145% * 0.9333% (0.94 0.02 0.02) = 0.021% HA ARG+ 53 - HD3 PRO 35 11.61 +/- 0.36 0.110% * 0.4423% (0.44 0.02 0.02) = 0.001% HA ILE 85 - HD3 PRO 35 19.36 +/- 0.76 0.005% * 0.9671% (0.97 0.02 0.02) = 0.000% HA LYS+ 20 - HD3 PRO 35 19.81 +/- 0.43 0.004% * 0.4423% (0.44 0.02 0.02) = 0.000% HA HIS 99 - HD3 PRO 35 32.38 +/- 0.46 0.000% * 0.1522% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1964 (3.07, 3.73, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.85, residual support = 20.8: QB PHE 32 - HD2 PRO 35 2.70 +/- 0.16 99.990% * 98.6601% (0.65 3.85 20.75) = 100.000% kept HB2 PHE 92 - HD2 PRO 35 14.00 +/- 0.32 0.005% * 0.7646% (0.97 0.02 0.02) = 0.000% HB2 PHE 9 - HD2 PRO 35 14.23 +/- 0.43 0.005% * 0.5753% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1966 (2.35, 3.73, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 1.51, residual support = 8.28: O T QG PRO 35 - HD2 PRO 35 2.21 +/- 0.00 81.160% * 98.3913% (0.95 1.51 8.29) = 99.842% kept HE3 LYS+ 56 - HD2 PRO 35 4.35 +/- 1.56 18.839% * 0.6709% (0.49 0.02 1.29) = 0.158% HB3 ASP- 89 - HD2 PRO 35 14.13 +/- 0.54 0.001% * 0.2127% (0.15 0.02 0.02) = 0.000% HG3 GLU- 68 - HD2 PRO 35 21.81 +/- 0.44 0.000% * 0.7252% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1967 (2.01, 3.73, 50.28 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.48, residual support = 29.2: T HG2 PRO 33 - HD2 PRO 35 3.91 +/- 0.10 98.368% * 97.2447% (0.95 3.48 29.18) = 99.992% kept HG3 MET 54 - HD2 PRO 35 8.58 +/- 0.44 0.921% * 0.5447% (0.92 0.02 0.02) = 0.005% HB ILE 38 - HD2 PRO 35 10.03 +/- 0.48 0.360% * 0.3579% (0.61 0.02 0.02) = 0.001% HB2 ARG+ 53 - HD2 PRO 35 11.17 +/- 0.78 0.203% * 0.5901% (1.00 0.02 0.02) = 0.001% HB3 MET 1 - HD2 PRO 35 15.13 +/- 2.94 0.098% * 0.4054% (0.69 0.02 0.02) = 0.000% HB VAL 52 - HD2 PRO 35 14.96 +/- 1.09 0.036% * 0.4929% (0.84 0.02 0.02) = 0.000% T QG PRO 12 - HD2 PRO 35 18.65 +/- 0.75 0.009% * 0.1821% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD2 PRO 35 19.87 +/- 0.82 0.006% * 0.1821% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1968 (1.84, 3.73, 50.28 ppm): 9 chemical-shift based assignments, quality = 0.833, support = 3.22, residual support = 29.1: HB3 PRO 33 - HD2 PRO 35 4.15 +/- 0.05 75.112% * 95.6618% (0.84 3.23 29.18) = 99.776% kept HG3 PRO 33 - HD2 PRO 35 5.18 +/- 0.10 20.128% * 0.6839% (0.97 0.02 29.18) = 0.191% QB MET 54 - HD2 PRO 35 7.08 +/- 0.64 3.475% * 0.4585% (0.65 0.02 0.02) = 0.022% HB ILE 24 - HD2 PRO 35 8.95 +/- 0.28 0.775% * 0.5919% (0.84 0.02 0.02) = 0.006% HB3 ARG+ 90 - HD2 PRO 35 10.80 +/- 0.50 0.253% * 0.6704% (0.95 0.02 0.02) = 0.002% HD3 PRO 25 - HD2 PRO 35 11.05 +/- 0.58 0.223% * 0.4012% (0.57 0.02 0.02) = 0.001% HB3 LYS+ 11 - HD2 PRO 35 16.34 +/- 0.68 0.021% * 0.5675% (0.80 0.02 0.02) = 0.000% QE MET 10 - HD2 PRO 35 18.20 +/- 0.57 0.011% * 0.5919% (0.84 0.02 0.02) = 0.000% QB LYS+ 72 - HD2 PRO 35 23.45 +/- 0.28 0.002% * 0.3729% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1969 (1.19, 3.73, 50.28 ppm): 7 chemical-shift based assignments, quality = 0.553, support = 0.733, residual support = 1.26: HD3 LYS+ 56 - HD2 PRO 35 3.68 +/- 0.53 65.465% * 83.9240% (0.57 0.75 1.29) = 97.759% kept T QE MET 54 - HD2 PRO 35 4.18 +/- 0.19 34.345% * 3.6490% (0.92 0.02 0.02) = 2.230% QG2 THR 39 - HD2 PRO 35 10.72 +/- 0.34 0.119% * 3.8149% (0.97 0.02 0.02) = 0.008% HG3 GLU- 23 - HD2 PRO 35 13.87 +/- 0.45 0.025% * 2.8704% (0.73 0.02 0.02) = 0.001% QG2 THR 4 - HD2 PRO 35 15.87 +/- 2.12 0.014% * 3.7393% (0.95 0.02 0.02) = 0.001% HB3 LEU 42 - HD2 PRO 35 15.00 +/- 0.63 0.016% * 1.2201% (0.31 0.02 0.02) = 0.000% QG1 VAL 65 - HD2 PRO 35 14.98 +/- 0.41 0.015% * 0.7823% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1971 (1.50, 1.82, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 6.7, residual support = 112.6: O HG3 PRO 25 - HD3 PRO 25 2.81 +/- 0.17 98.290% * 99.5926% (0.96 6.70 112.60) = 99.997% kept HG2 GLU- 23 - HD3 PRO 25 5.54 +/- 0.34 1.685% * 0.1868% (0.61 0.02 0.02) = 0.003% HG3 LYS+ 17 - HD3 PRO 25 11.53 +/- 0.46 0.021% * 0.1156% (0.37 0.02 0.02) = 0.000% HG12 ILE 95 - HD3 PRO 25 15.59 +/- 0.36 0.004% * 0.1050% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1972 (1.69, 1.82, 50.28 ppm): 9 chemical-shift based assignments, quality = 0.725, support = 5.12, residual support = 112.6: O HG2 PRO 25 - HD3 PRO 25 2.36 +/- 0.18 99.614% * 97.5702% (0.72 5.12 112.60) = 99.999% kept QD LYS+ 60 - HD3 PRO 25 8.18 +/- 1.38 0.106% * 0.4846% (0.92 0.02 0.02) = 0.001% HG LEU 26 - HD3 PRO 25 7.69 +/- 0.40 0.091% * 0.4554% (0.87 0.02 30.28) = 0.000% HB2 GLU- 23 - HD3 PRO 25 8.08 +/- 0.35 0.093% * 0.2158% (0.41 0.02 0.02) = 0.000% QB GLU- 30 - HD3 PRO 25 8.97 +/- 0.51 0.034% * 0.3606% (0.69 0.02 0.02) = 0.000% QD LYS+ 17 - HD3 PRO 25 9.00 +/- 0.92 0.054% * 0.1039% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - HD3 PRO 25 13.28 +/- 0.54 0.003% * 0.5204% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 25 12.91 +/- 0.31 0.004% * 0.1970% (0.37 0.02 0.02) = 0.000% HB2 LEU 43 - HD3 PRO 25 17.89 +/- 0.57 0.001% * 0.0919% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1973 (3.66, 4.22, 51.20 ppm): 1 chemical-shift based assignment, quality = 0.921, support = 5.76, residual support = 99.4: O T HD3 PRO 33 - HD2 PRO 33 1.75 +/- 0.00 100.000% *100.0000% (0.92 5.76 99.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1974 (3.04, 4.22, 51.20 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 5.32, residual support = 89.0: T QB PHE 32 - HD2 PRO 33 1.55 +/- 0.06 99.999% * 97.8681% (0.28 5.32 89.03) = 100.000% kept HE2 LYS+ 60 - HD2 PRO 33 12.05 +/- 1.29 0.001% * 1.1055% (0.83 0.02 0.02) = 0.000% HA ARG+ 88 - HD2 PRO 33 14.11 +/- 0.79 0.000% * 0.6963% (0.52 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 PRO 33 19.78 +/- 0.70 0.000% * 0.3300% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1975 (2.59, 4.22, 51.20 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 4.04, residual support = 29.2: HD3 PRO 35 - HD2 PRO 33 4.47 +/- 0.15 99.648% * 97.2489% (0.65 4.04 29.18) = 99.998% kept HG2 MET 1 - HD2 PRO 33 17.42 +/- 3.31 0.106% * 0.7174% (0.96 0.02 0.02) = 0.001% HB2 ASP- 41 - HD2 PRO 33 12.79 +/- 0.56 0.192% * 0.2067% (0.28 0.02 0.02) = 0.000% HG3 MET 10 - HD2 PRO 33 17.05 +/- 0.57 0.034% * 0.7031% (0.94 0.02 0.02) = 0.000% HA VAL 71 - HD2 PRO 33 19.02 +/- 0.41 0.017% * 0.4208% (0.56 0.02 0.02) = 0.000% HB3 ASN 100 - HD2 PRO 33 25.57 +/- 0.49 0.003% * 0.7031% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1976 (2.33, 4.22, 51.20 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 6.73, residual support = 99.3: O T HB2 PRO 33 - HD2 PRO 33 4.04 +/- 0.00 52.522% * 99.8428% (0.80 6.73 99.42) = 99.917% kept T QG PRO 35 - HD2 PRO 33 4.11 +/- 0.15 47.382% * 0.0923% (0.25 0.02 29.18) = 0.083% T QG GLU- 59 - HD2 PRO 33 11.63 +/- 0.47 0.096% * 0.0649% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1977 (2.02, 4.22, 51.20 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 6.94, residual support = 99.4: O HG2 PRO 33 - HD2 PRO 33 2.30 +/- 0.00 99.429% * 98.7305% (0.99 6.94 99.42) = 99.999% kept HG3 MET 54 - HD2 PRO 33 5.69 +/- 0.49 0.509% * 0.1973% (0.69 0.02 35.29) = 0.001% HB2 ARG+ 53 - HD2 PRO 33 8.95 +/- 0.71 0.032% * 0.2576% (0.89 0.02 0.02) = 0.000% HB ILE 38 - HD2 PRO 33 9.51 +/- 0.53 0.021% * 0.2492% (0.87 0.02 10.37) = 0.000% HB VAL 52 - HD2 PRO 33 11.98 +/- 1.14 0.006% * 0.2847% (0.99 0.02 0.02) = 0.000% HB3 MET 1 - HD2 PRO 33 16.57 +/- 2.83 0.002% * 0.1181% (0.41 0.02 0.02) = 0.000% QG PRO 12 - HD2 PRO 33 16.63 +/- 0.68 0.001% * 0.1626% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1978 (3.04, 3.67, 51.20 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 5.31, residual support = 89.0: T QB PHE 32 - HD3 PRO 33 2.64 +/- 0.06 99.982% * 97.8661% (0.28 5.31 89.03) = 100.000% kept HE2 LYS+ 60 - HD3 PRO 33 13.00 +/- 1.49 0.010% * 1.1066% (0.83 0.02 0.02) = 0.000% HA ARG+ 88 - HD3 PRO 33 13.04 +/- 0.71 0.007% * 0.6970% (0.52 0.02 0.02) = 0.000% HB3 ASN 69 - HD3 PRO 33 18.54 +/- 0.71 0.001% * 0.3303% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1979 (2.56, 3.67, 51.20 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 2.96, residual support = 20.4: HE2 LYS+ 56 - HD3 PRO 33 4.34 +/- 0.35 87.441% * 97.3057% (0.72 2.97 20.37) = 99.919% kept HD3 PRO 35 - HD3 PRO 33 6.07 +/- 0.12 12.465% * 0.5479% (0.61 0.02 29.18) = 0.080% HG3 MET 1 - HD3 PRO 33 17.93 +/- 3.00 0.036% * 0.4050% (0.45 0.02 0.02) = 0.000% HB3 PHE 13 - HD3 PRO 33 19.68 +/- 1.73 0.014% * 0.8339% (0.92 0.02 0.02) = 0.000% HG3 MET 10 - HD3 PRO 33 16.32 +/- 0.59 0.034% * 0.2512% (0.28 0.02 0.02) = 0.000% HB3 TYR 81 - HD3 PRO 33 20.81 +/- 0.56 0.008% * 0.4050% (0.45 0.02 0.02) = 0.000% HB3 ASN 100 - HD3 PRO 33 24.53 +/- 0.47 0.003% * 0.2512% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1980 (2.32, 3.67, 51.20 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 6.87, residual support = 99.4: O HB2 PRO 33 - HD3 PRO 33 3.53 +/- 0.00 99.960% * 99.8341% (0.99 6.87 99.42) = 100.000% kept QG GLU- 59 - HD3 PRO 33 13.04 +/- 0.42 0.040% * 0.1659% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1981 (2.02, 3.67, 51.20 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 7.04, residual support = 99.4: O HG2 PRO 33 - HD3 PRO 33 2.91 +/- 0.00 95.470% * 98.7485% (0.99 7.04 99.42) = 99.990% kept HG3 MET 54 - HD3 PRO 33 5.27 +/- 0.73 4.058% * 0.1945% (0.69 0.02 35.29) = 0.008% HB2 ARG+ 53 - HD3 PRO 33 8.12 +/- 0.66 0.233% * 0.2540% (0.89 0.02 0.02) = 0.001% HB ILE 38 - HD3 PRO 33 8.42 +/- 0.52 0.178% * 0.2456% (0.87 0.02 10.37) = 0.000% HB VAL 52 - HD3 PRO 33 10.68 +/- 1.18 0.053% * 0.2807% (0.99 0.02 0.02) = 0.000% HB3 MET 1 - HD3 PRO 33 16.94 +/- 2.69 0.005% * 0.1164% (0.41 0.02 0.02) = 0.000% QG PRO 12 - HD3 PRO 33 16.55 +/- 0.62 0.003% * 0.1603% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1982 (0.97, 4.22, 51.20 ppm): 10 chemical-shift based assignments, quality = 0.451, support = 2.69, residual support = 13.7: QG1 VAL 40 - HD2 PRO 33 4.57 +/- 0.20 46.795% * 72.9550% (0.61 3.61 18.44) = 74.495% kept HG3 LYS+ 56 - HD2 PRO 33 4.70 +/- 0.89 48.034% * 24.2924% (0.49 1.50 20.37) = 25.462% QG2 THR 64 - HD2 PRO 33 7.66 +/- 0.37 2.026% * 0.5772% (0.87 0.02 0.02) = 0.026% QD1 ILE 38 - HD2 PRO 33 7.40 +/- 0.40 2.671% * 0.2736% (0.41 0.02 10.37) = 0.016% QG2 VAL 52 - HD2 PRO 33 10.23 +/- 0.42 0.370% * 0.1317% (0.20 0.02 0.02) = 0.001% QG2 ILE 85 - HD2 PRO 33 15.01 +/- 0.55 0.037% * 0.6640% (1.00 0.02 0.02) = 0.001% QD2 LEU 82 - HD2 PRO 33 14.90 +/- 0.44 0.038% * 0.2498% (0.37 0.02 0.02) = 0.000% QG2 ILE 14 - HD2 PRO 33 16.53 +/- 0.79 0.021% * 0.3501% (0.52 0.02 0.02) = 0.000% HG LEU 76 - HD2 PRO 33 19.73 +/- 1.09 0.008% * 0.4036% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 48 - HD2 PRO 33 23.13 +/- 0.56 0.003% * 0.1027% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1983 (4.20, 3.67, 51.20 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 5.76, residual support = 99.4: O T HD2 PRO 33 - HD3 PRO 33 1.75 +/- 0.00 100.000% *100.0000% (0.52 5.76 99.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1984 (5.20, 4.22, 51.20 ppm): 1 chemical-shift based assignment, quality = 0.963, support = 6.18, residual support = 89.0: O HA PHE 32 - HD2 PRO 33 3.31 +/- 0.04 100.000% *100.0000% (0.96 6.18 89.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1985 (5.20, 3.67, 51.20 ppm): 1 chemical-shift based assignment, quality = 0.963, support = 5.94, residual support = 89.0: O T HA PHE 32 - HD3 PRO 33 2.49 +/- 0.04 100.000% *100.0000% (0.96 5.94 89.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1986 (5.20, 5.21, 57.08 ppm): 1 diagonal assignment: * HA PHE 32 - HA PHE 32 (0.89) kept Peak 1987 (3.64, 5.21, 57.08 ppm): 3 chemical-shift based assignments, quality = 0.306, support = 5.94, residual support = 89.0: O T HD3 PRO 33 - HA PHE 32 2.49 +/- 0.04 99.926% * 99.0009% (0.31 5.94 89.03) = 100.000% kept HD2 PRO 37 - HA PHE 32 8.31 +/- 0.04 0.072% * 0.3003% (0.28 0.02 0.02) = 0.000% HA2 GLY 58 - HA PHE 32 15.57 +/- 0.37 0.002% * 0.6988% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1989 (1.89, 5.21, 57.08 ppm): 9 chemical-shift based assignments, quality = 0.554, support = 0.0184, residual support = 0.0184: HB VAL 7 - HA PHE 32 7.70 +/- 0.26 87.581% * 12.7421% (0.60 0.02 0.02) = 92.076% kept QB GLU- 6 - HA PHE 32 12.14 +/- 0.52 5.786% * 4.6772% (0.22 0.02 0.02) = 2.233% HB3 GLU- 59 - HA PHE 32 15.59 +/- 0.40 1.303% * 14.4307% (0.68 0.02 0.02) = 1.552% QB PHE 70 - HA PHE 32 14.73 +/- 0.30 1.840% * 9.4187% (0.44 0.02 0.02) = 1.430% HB2 LYS+ 17 - HA PHE 32 18.09 +/- 0.93 0.559% * 19.3930% (0.91 0.02 0.02) = 0.895% HB2 LYS+ 60 - HA PHE 32 14.44 +/- 0.33 2.055% * 5.2384% (0.25 0.02 0.02) = 0.888% HB VAL 71 - HA PHE 32 18.49 +/- 0.32 0.471% * 14.4307% (0.68 0.02 0.02) = 0.561% QB LYS+ 80 - HA PHE 32 20.54 +/- 0.36 0.251% * 14.4307% (0.68 0.02 0.02) = 0.299% HB3 GLU- 16 - HA PHE 32 22.46 +/- 1.14 0.153% * 5.2384% (0.25 0.02 0.02) = 0.066% Distance limit 5.50 A violated in 20 structures by 2.20 A, eliminated. Peak unassigned. Peak 1990 (7.15, 5.21, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 5.92, residual support = 61.7: O HN PHE 32 - HA PHE 32 2.90 +/- 0.02 99.417% * 99.2948% (0.98 5.93 61.66) = 99.999% kept QD PHE 92 - HA PHE 32 6.88 +/- 0.22 0.578% * 0.1269% (0.37 0.02 0.02) = 0.001% HZ2 TRP 67 - HA PHE 32 16.21 +/- 0.36 0.003% * 0.3199% (0.94 0.02 0.02) = 0.000% HD1 TRP 50 - HA PHE 32 18.55 +/- 0.42 0.001% * 0.2584% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1991 (7.49, 5.21, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 3.66, residual support = 26.0: HN TYR 31 - HA PHE 32 4.58 +/- 0.06 87.395% * 98.3455% (0.76 3.67 26.05) = 99.903% kept HN THR 39 - HA PHE 32 6.36 +/- 0.21 12.450% * 0.6640% (0.94 0.02 0.02) = 0.096% HN LYS+ 60 - HA PHE 32 13.30 +/- 0.34 0.148% * 0.7019% (0.99 0.02 0.02) = 0.001% HN LEU 76 - HA PHE 32 22.32 +/- 0.46 0.007% * 0.2886% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1992 (3.05, 3.06, 38.63 ppm): 1 diagonal assignment: * QB PHE 32 - QB PHE 32 (0.89) kept Peak 1993 (7.16, 3.06, 38.63 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 5.09, residual support = 61.7: O HN PHE 32 - QB PHE 32 1.99 +/- 0.05 99.999% * 99.0762% (0.76 5.09 61.66) = 100.000% kept HZ2 TRP 67 - QB PHE 32 15.02 +/- 0.37 0.001% * 0.3296% (0.64 0.02 0.02) = 0.000% HD1 TRP 50 - QB PHE 32 18.18 +/- 0.37 0.000% * 0.5050% (0.98 0.02 0.02) = 0.000% QD TYR 45 - QB PHE 32 17.91 +/- 0.42 0.000% * 0.0892% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1994 (7.54, 3.06, 38.63 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 5.61, residual support = 61.7: O QD PHE 32 - QB PHE 32 2.31 +/- 0.02 97.615% * 99.4749% (0.99 5.61 61.66) = 99.996% kept HN ASN 29 - QB PHE 32 4.30 +/- 0.15 2.385% * 0.1729% (0.48 0.02 5.70) = 0.004% HN LYS+ 80 - QB PHE 32 21.37 +/- 0.52 0.000% * 0.3522% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1995 (4.71, 3.06, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 0.0173, residual support = 0.0173: HA ALA 34 - QB PHE 32 6.16 +/- 0.12 87.337% * 20.6974% (0.76 0.02 0.02) = 86.288% kept HA ARG+ 53 - QB PHE 32 8.67 +/- 0.22 11.349% * 24.2887% (0.89 0.02 0.02) = 13.159% HA LYS+ 20 - QB PHE 32 16.08 +/- 0.39 0.282% * 24.2887% (0.89 0.02 0.02) = 0.327% HA ILE 85 - QB PHE 32 13.02 +/- 0.61 1.012% * 4.1787% (0.15 0.02 0.02) = 0.202% HA HIS 99 - QB PHE 32 25.15 +/- 0.46 0.019% * 26.5465% (0.97 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 20 structures by 0.66 A, eliminated. Peak unassigned. Peak 1996 (4.20, 3.06, 38.63 ppm): 1 chemical-shift based assignment, quality = 0.407, support = 5.32, residual support = 89.0: T HD2 PRO 33 - QB PHE 32 1.55 +/- 0.06 100.000% *100.0000% (0.41 5.32 89.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1997 (3.69, 3.06, 38.63 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 5.31, residual support = 89.0: T HD3 PRO 33 - QB PHE 32 2.64 +/- 0.06 100.000% * 98.4634% (0.22 5.31 89.03) = 100.000% kept HA2 GLY 79 - QB PHE 32 23.72 +/- 0.50 0.000% * 1.5366% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1998 (3.04, 5.21, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.482, support = 5.25, residual support = 61.7: O QB PHE 32 - HA PHE 32 2.60 +/- 0.00 99.927% * 99.1535% (0.48 5.25 61.66) = 100.000% kept HB2 PHE 92 - HA PHE 32 9.40 +/- 0.35 0.046% * 0.1360% (0.17 0.02 0.02) = 0.000% HA ARG+ 88 - HA PHE 32 10.83 +/- 0.80 0.021% * 0.2396% (0.31 0.02 0.02) = 0.000% HE2 LYS+ 60 - HA PHE 32 13.64 +/- 1.55 0.006% * 0.4709% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.74, 3.73, 50.28 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.18, residual support = 7.04: O HA ALA 34 - HD2 PRO 35 4.05 +/- 0.00 96.403% * 97.3479% (0.73 3.18 7.04) = 99.973% kept HA LYS+ 55 - HD2 PRO 35 7.23 +/- 0.46 3.264% * 0.7314% (0.87 0.02 0.02) = 0.025% HA ARG+ 53 - HD2 PRO 35 10.57 +/- 0.32 0.311% * 0.4773% (0.57 0.02 0.02) = 0.002% HA ILE 85 - HD2 PRO 35 17.81 +/- 0.77 0.014% * 0.7783% (0.92 0.02 0.02) = 0.000% HA LYS+ 20 - HD2 PRO 35 19.30 +/- 0.40 0.008% * 0.4773% (0.57 0.02 0.02) = 0.000% HA HIS 99 - HD2 PRO 35 31.22 +/- 0.47 0.000% * 0.1877% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2000 (7.50, 4.36, 63.64 ppm): 3 chemical-shift based assignments, quality = 0.585, support = 2.0, residual support = 7.09: HN THR 39 - HA PRO 33 5.05 +/- 0.08 93.107% * 98.0979% (0.59 2.00 7.09) = 99.953% kept HN TYR 31 - HA PRO 33 7.83 +/- 0.07 6.690% * 0.6070% (0.36 0.02 0.02) = 0.044% HN LYS+ 60 - HA PRO 33 14.06 +/- 0.41 0.203% * 1.2951% (0.77 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2001 (8.19, 4.36, 63.64 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 10.4: HN ILE 38 - HA PRO 33 3.68 +/- 0.12 99.978% * 98.7799% (0.95 2.96 10.37) = 100.000% kept HN GLU- 6 - HA PRO 33 16.70 +/- 0.99 0.013% * 0.3859% (0.55 0.02 0.02) = 0.000% HN SER 21 - HA PRO 33 18.04 +/- 0.24 0.007% * 0.6447% (0.91 0.02 0.02) = 0.000% HN SER 19 - HA PRO 33 21.78 +/- 0.21 0.002% * 0.1895% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2002 (8.19, 2.33, 32.25 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 2.96, residual support = 10.4: HN ILE 38 - HB2 PRO 33 4.01 +/- 0.11 99.958% * 98.7799% (0.97 2.96 10.37) = 100.000% kept HN SER 21 - HB2 PRO 33 16.29 +/- 0.27 0.023% * 0.6447% (0.94 0.02 0.02) = 0.000% HN GLU- 6 - HB2 PRO 33 18.11 +/- 0.94 0.013% * 0.3859% (0.56 0.02 0.02) = 0.000% HN SER 19 - HB2 PRO 33 20.09 +/- 0.23 0.006% * 0.1895% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2003 (7.82, 2.33, 32.25 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 0.02, residual support = 0.02: HN MET 101 - HB2 PRO 33 29.98 +/- 0.63 100.000% *100.0000% (0.97 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 24.48 A, eliminated. Peak unassigned. Peak 2004 (7.48, 2.33, 32.25 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 2.57, residual support = 7.09: HN THR 39 - HB2 PRO 33 5.24 +/- 0.06 95.418% * 97.4998% (0.96 2.57 7.09) = 99.969% kept HN TYR 31 - HB2 PRO 33 9.34 +/- 0.06 2.980% * 0.7790% (0.98 0.02 0.02) = 0.025% HN GLU- 30 - HB2 PRO 33 10.80 +/- 0.12 1.245% * 0.2681% (0.34 0.02 0.02) = 0.004% HN LYS+ 60 - HB2 PRO 33 13.70 +/- 0.37 0.304% * 0.6565% (0.83 0.02 0.02) = 0.002% HE21 GLN 8 - HB2 PRO 33 19.10 +/- 0.64 0.042% * 0.1960% (0.25 0.02 0.02) = 0.000% HN LEU 76 - HB2 PRO 33 23.88 +/- 0.49 0.011% * 0.6007% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2005 (4.73, 2.33, 32.25 ppm): 6 chemical-shift based assignments, quality = 0.825, support = 3.03, residual support = 8.69: HA ALA 34 - HB2 PRO 33 5.26 +/- 0.01 58.631% * 97.4838% (0.83 3.04 8.72) = 99.597% kept HA LYS+ 55 - HB2 PRO 33 6.19 +/- 0.24 22.588% * 0.5859% (0.76 0.02 4.29) = 0.231% HA ARG+ 53 - HB2 PRO 33 6.40 +/- 0.31 18.670% * 0.5266% (0.68 0.02 0.02) = 0.171% HA ILE 85 - HB2 PRO 33 17.04 +/- 0.89 0.053% * 0.6404% (0.83 0.02 0.02) = 0.001% HA LYS+ 20 - HB2 PRO 33 16.85 +/- 0.43 0.055% * 0.5266% (0.68 0.02 0.02) = 0.001% HA HIS 99 - HB2 PRO 33 29.80 +/- 0.58 0.002% * 0.2366% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2006 (1.44, 2.33, 32.25 ppm): 6 chemical-shift based assignments, quality = 0.3, support = 0.0177, residual support = 9.2: HG13 ILE 38 - HB2 PRO 33 6.55 +/- 0.75 94.549% * 9.5415% (0.34 0.02 10.37) = 88.661% kept HB2 LEU 63 - HB2 PRO 33 11.61 +/- 0.24 3.543% * 27.9099% (0.99 0.02 0.02) = 9.718% HB3 PHE 84 - HB2 PRO 33 14.20 +/- 0.72 1.185% * 5.5356% (0.20 0.02 0.02) = 0.645% HB3 GLU- 23 - HB2 PRO 33 15.81 +/- 0.20 0.569% * 11.4996% (0.41 0.02 0.02) = 0.643% HB3 ASN 74 - HB2 PRO 33 22.95 +/- 0.95 0.064% * 27.4181% (0.97 0.02 0.02) = 0.174% HG3 LYS+ 72 - HB2 PRO 33 21.53 +/- 0.32 0.089% * 18.0952% (0.64 0.02 0.02) = 0.159% Distance limit 5.50 A violated in 18 structures by 1.09 A, eliminated. Peak unassigned. Peak 2007 (1.18, 2.33, 32.25 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 4.14, residual support = 35.3: QE MET 54 - HB2 PRO 33 3.88 +/- 0.17 87.248% * 97.6730% (0.72 4.14 35.29) = 99.920% kept HD3 LYS+ 56 - HB2 PRO 33 5.96 +/- 0.90 10.369% * 0.5198% (0.79 0.02 20.37) = 0.063% QG2 THR 39 - HB2 PRO 33 7.17 +/- 0.13 2.231% * 0.6434% (0.98 0.02 7.09) = 0.017% QG2 THR 4 - HB2 PRO 33 17.15 +/- 1.98 0.017% * 0.6477% (0.99 0.02 0.02) = 0.000% HB3 LEU 42 - HB2 PRO 33 12.12 +/- 0.59 0.101% * 0.1002% (0.15 0.02 0.02) = 0.000% HG3 GLU- 23 - HB2 PRO 33 15.41 +/- 0.41 0.023% * 0.3160% (0.48 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 PRO 33 17.30 +/- 0.35 0.012% * 0.1002% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2008 (0.96, 2.33, 32.25 ppm): 10 chemical-shift based assignments, quality = 0.444, support = 4.81, residual support = 18.4: QG1 VAL 40 - HB2 PRO 33 3.18 +/- 0.13 95.985% * 95.7257% (0.44 4.81 18.44) = 99.980% kept HG3 LYS+ 56 - HB2 PRO 33 6.61 +/- 0.59 1.549% * 0.5741% (0.64 0.02 20.37) = 0.010% QG2 THR 64 - HB2 PRO 33 7.21 +/- 0.37 0.748% * 0.6444% (0.72 0.02 0.02) = 0.005% QD1 ILE 38 - HB2 PRO 33 6.39 +/- 0.40 1.579% * 0.2467% (0.28 0.02 10.37) = 0.004% QG2 VAL 52 - HB2 PRO 33 9.75 +/- 0.49 0.123% * 0.2739% (0.31 0.02 0.02) = 0.000% QG2 ILE 85 - HB2 PRO 33 16.04 +/- 0.68 0.006% * 0.8395% (0.94 0.02 0.02) = 0.000% QD2 LEU 82 - HB2 PRO 33 16.18 +/- 0.44 0.006% * 0.4669% (0.52 0.02 0.02) = 0.000% QG2 ILE 14 - HB2 PRO 33 18.43 +/- 0.72 0.003% * 0.6096% (0.68 0.02 0.02) = 0.000% HG LEU 76 - HB2 PRO 33 20.73 +/- 0.99 0.001% * 0.3979% (0.44 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB2 PRO 33 21.91 +/- 0.55 0.001% * 0.2213% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2009 (1.50, 1.85, 32.25 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 PRO 25 - HB3 PRO 33 15.35 +/- 0.33 29.006% * 36.2760% (0.99 0.02 0.02) = 48.133% HG2 GLU- 23 - HB3 PRO 33 13.94 +/- 0.25 51.683% * 14.9467% (0.41 0.02 0.02) = 35.336% HG3 LYS+ 17 - HB3 PRO 33 17.40 +/- 0.46 13.752% * 20.5835% (0.56 0.02 0.02) = 12.948% HG12 ILE 95 - HB3 PRO 33 22.73 +/- 0.49 2.775% * 19.1281% (0.52 0.02 0.02) = 2.428% HG2 ARG+ 48 - HB3 PRO 33 22.73 +/- 0.59 2.783% * 9.0656% (0.25 0.02 0.02) = 1.154% Peak unassigned. Peak 2010 (1.17, 1.85, 32.25 ppm): 7 chemical-shift based assignments, quality = 0.519, support = 4.13, residual support = 35.1: T QE MET 54 - HB3 PRO 33 3.79 +/- 0.13 68.429% * 96.8836% (0.52 4.14 35.29) = 99.602% kept HD3 LYS+ 56 - HB3 PRO 33 4.56 +/- 0.89 31.035% * 0.8406% (0.94 0.02 20.37) = 0.392% QG2 THR 39 - HB3 PRO 33 8.58 +/- 0.18 0.504% * 0.7970% (0.89 0.02 7.09) = 0.006% QG2 THR 4 - HB3 PRO 33 17.71 +/- 2.02 0.009% * 0.8203% (0.91 0.02 0.02) = 0.000% HG3 GLU- 23 - HB3 PRO 33 15.10 +/- 0.44 0.017% * 0.2743% (0.31 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 PRO 33 18.92 +/- 0.34 0.005% * 0.2471% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 48 - HB3 PRO 33 23.88 +/- 0.43 0.001% * 0.1371% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2011 (0.96, 1.85, 32.25 ppm): 10 chemical-shift based assignments, quality = 0.442, support = 3.07, residual support = 18.4: QG1 VAL 40 - HB3 PRO 33 4.55 +/- 0.13 65.914% * 93.4881% (0.44 3.08 18.44) = 99.544% kept HG3 LYS+ 56 - HB3 PRO 33 5.44 +/- 0.55 25.618% * 0.8746% (0.64 0.02 20.37) = 0.362% QG2 THR 64 - HB3 PRO 33 7.25 +/- 0.43 4.278% * 0.9818% (0.72 0.02 0.02) = 0.068% QD1 ILE 38 - HB3 PRO 33 7.34 +/- 0.30 3.737% * 0.3759% (0.28 0.02 10.37) = 0.023% QG2 VAL 52 - HB3 PRO 33 10.81 +/- 0.47 0.380% * 0.4173% (0.31 0.02 0.02) = 0.003% QG2 ILE 85 - HB3 PRO 33 17.14 +/- 0.64 0.024% * 1.2790% (0.94 0.02 0.02) = 0.000% QD2 LEU 82 - HB3 PRO 33 16.94 +/- 0.44 0.025% * 0.7113% (0.52 0.02 0.02) = 0.000% QG2 ILE 14 - HB3 PRO 33 18.48 +/- 0.75 0.015% * 0.9287% (0.68 0.02 0.02) = 0.000% HG LEU 76 - HB3 PRO 33 21.70 +/- 1.04 0.006% * 0.6062% (0.44 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 PRO 33 23.45 +/- 0.56 0.004% * 0.3371% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2012 (2.55, 2.02, 27.30 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 20.4: HE2 LYS+ 56 - HG2 PRO 33 2.20 +/- 0.36 97.582% * 97.2033% (1.00 3.69 20.37) = 99.996% kept T HD3 PRO 35 - HG2 PRO 33 4.70 +/- 0.11 1.643% * 0.1175% (0.22 0.02 29.18) = 0.002% HB3 TYR 81 - QG PRO 12 6.70 +/- 1.01 0.623% * 0.2229% (0.42 0.02 0.02) = 0.001% HB3 PHE 13 - QG PRO 12 6.98 +/- 0.29 0.143% * 0.2431% (0.46 0.02 20.94) = 0.000% HB3 ASP- 41 - HG2 PRO 33 13.28 +/- 0.34 0.003% * 0.1045% (0.20 0.02 0.02) = 0.000% T HG3 MET 1 - HG2 PRO 33 19.11 +/- 3.18 0.000% * 0.4579% (0.87 0.02 0.02) = 0.000% HE2 LYS+ 56 - QG PRO 12 17.14 +/- 1.01 0.001% * 0.2564% (0.49 0.02 0.02) = 0.000% HB3 PHE 13 - HG2 PRO 33 20.80 +/- 1.73 0.000% * 0.4994% (0.95 0.02 0.02) = 0.000% HB3 ASN 75 - QG PRO 12 13.14 +/- 0.47 0.003% * 0.0348% (0.07 0.02 0.02) = 0.000% HB3 TYR 81 - HG2 PRO 33 22.70 +/- 0.59 0.000% * 0.4579% (0.87 0.02 0.02) = 0.000% T HD3 PRO 35 - QG PRO 12 19.10 +/- 0.81 0.000% * 0.0572% (0.11 0.02 0.02) = 0.000% HB3 ASP- 41 - QG PRO 12 19.05 +/- 0.56 0.000% * 0.0509% (0.10 0.02 0.02) = 0.000% HG3 MET 1 - QG PRO 12 26.09 +/- 3.48 0.000% * 0.2229% (0.42 0.02 0.02) = 0.000% HB3 ASN 75 - HG2 PRO 33 25.18 +/- 0.48 0.000% * 0.0714% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2013 (2.56, 1.85, 32.25 ppm): 7 chemical-shift based assignments, quality = 0.914, support = 2.93, residual support = 20.4: HE2 LYS+ 56 - HB3 PRO 33 3.83 +/- 0.61 79.619% * 97.8160% (0.91 2.93 20.37) = 99.929% kept T HD3 PRO 35 - HB3 PRO 33 4.94 +/- 0.05 20.362% * 0.2714% (0.37 0.02 29.18) = 0.071% HG3 MET 1 - HB3 PRO 33 18.75 +/- 3.07 0.010% * 0.4968% (0.68 0.02 0.02) = 0.000% HB3 PHE 13 - HB3 PRO 33 22.82 +/- 1.72 0.003% * 0.7232% (0.99 0.02 0.02) = 0.000% HB3 TYR 81 - HB3 PRO 33 24.64 +/- 0.57 0.001% * 0.4968% (0.68 0.02 0.02) = 0.000% T HG3 MET 10 - HB3 PRO 33 20.38 +/- 0.59 0.004% * 0.0979% (0.13 0.02 0.02) = 0.000% HB3 ASN 100 - HB3 PRO 33 27.84 +/- 0.52 0.001% * 0.0979% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2014 (1.38, 2.02, 27.30 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 17 - QG PRO 12 7.21 +/- 0.73 67.806% * 2.8572% (0.11 0.02 0.02) = 41.428% HB3 LYS+ 60 - HG2 PRO 33 11.38 +/- 0.35 4.604% * 22.0223% (0.84 0.02 0.02) = 21.682% T HG13 ILE 38 - HG2 PRO 33 8.89 +/- 0.76 21.322% * 4.0681% (0.15 0.02 10.37) = 18.549% QB ALA 2 - HG2 PRO 33 14.47 +/- 2.18 1.437% * 26.3070% (1.00 0.02 0.02) = 8.083% HB3 LYS+ 60 - QG PRO 12 12.19 +/- 1.13 3.406% * 10.7194% (0.41 0.02 0.02) = 7.807% QB ALA 2 - QG PRO 12 18.55 +/- 2.35 0.341% * 12.8050% (0.49 0.02 0.02) = 0.935% HG2 ARG+ 88 - HG2 PRO 33 17.34 +/- 1.09 0.368% * 8.9935% (0.34 0.02 0.02) = 0.708% HG2 LYS+ 17 - HG2 PRO 33 16.41 +/- 0.85 0.550% * 5.8699% (0.22 0.02 0.02) = 0.690% HG2 ARG+ 88 - QG PRO 12 21.72 +/- 1.40 0.095% * 4.3776% (0.17 0.02 0.02) = 0.089% T HG13 ILE 38 - QG PRO 12 22.74 +/- 1.05 0.071% * 1.9801% (0.08 0.02 0.02) = 0.030% Peak unassigned. Peak 2015 (1.20, 2.02, 27.30 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 6.97, residual support = 35.3: T QE MET 54 - HG2 PRO 33 1.87 +/- 0.09 99.798% * 97.7097% (0.76 6.97 35.29) = 100.000% kept HB3 LYS+ 56 - HG2 PRO 33 5.93 +/- 0.52 0.124% * 0.1507% (0.41 0.02 20.37) = 0.000% HG3 GLU- 23 - QG PRO 12 7.79 +/- 1.05 0.028% * 0.1688% (0.46 0.02 0.02) = 0.000% QG2 THR 39 - HG2 PRO 33 9.25 +/- 0.12 0.007% * 0.1376% (0.38 0.02 7.09) = 0.000% HB3 LEU 82 - QG PRO 12 7.25 +/- 0.63 0.036% * 0.0275% (0.08 0.02 0.33) = 0.000% QG1 VAL 65 - HG2 PRO 33 11.77 +/- 0.43 0.002% * 0.2936% (0.80 0.02 0.02) = 0.000% HB3 LEU 42 - HG2 PRO 33 12.33 +/- 0.63 0.001% * 0.3384% (0.92 0.02 0.02) = 0.000% HG3 GLU- 23 - HG2 PRO 33 12.81 +/- 0.43 0.001% * 0.3468% (0.95 0.02 0.02) = 0.000% QE MET 54 - QG PRO 12 12.84 +/- 0.62 0.001% * 0.1364% (0.37 0.02 0.02) = 0.000% HB3 LEU 42 - QG PRO 12 13.94 +/- 0.40 0.001% * 0.1647% (0.45 0.02 0.02) = 0.000% QG1 VAL 65 - QG PRO 12 15.57 +/- 0.48 0.000% * 0.1429% (0.39 0.02 0.02) = 0.000% QG2 THR 4 - HG2 PRO 33 17.46 +/- 2.11 0.000% * 0.1251% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 56 - QG PRO 12 16.67 +/- 0.83 0.000% * 0.0734% (0.20 0.02 0.02) = 0.000% QG2 THR 4 - QG PRO 12 18.43 +/- 2.73 0.000% * 0.0609% (0.17 0.02 0.02) = 0.000% HB3 LEU 82 - HG2 PRO 33 16.78 +/- 0.48 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% QG2 THR 39 - QG PRO 12 18.26 +/- 0.80 0.000% * 0.0670% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2016 (0.98, 2.02, 27.30 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 2.94, residual support = 18.4: T QG1 VAL 40 - HG2 PRO 33 4.43 +/- 0.17 86.058% * 96.0783% (1.00 2.94 18.44) = 99.902% kept QG2 THR 64 - HG2 PRO 33 6.34 +/- 0.40 10.599% * 0.6038% (0.92 0.02 0.02) = 0.077% T QD1 ILE 38 - HG2 PRO 33 8.13 +/- 0.39 2.342% * 0.6038% (0.92 0.02 10.37) = 0.017% HG LEU 76 - QG PRO 12 11.20 +/- 1.09 0.412% * 0.3177% (0.49 0.02 0.02) = 0.002% QG2 THR 64 - QG PRO 12 13.85 +/- 0.56 0.096% * 0.2939% (0.45 0.02 0.02) = 0.000% QG2 ILE 85 - QG PRO 12 13.44 +/- 0.41 0.116% * 0.2187% (0.33 0.02 0.02) = 0.000% QG2 THR 91 - HG2 PRO 33 12.20 +/- 0.35 0.200% * 0.1146% (0.18 0.02 0.02) = 0.000% T QG1 VAL 40 - QG PRO 12 14.89 +/- 0.52 0.062% * 0.3177% (0.49 0.02 0.02) = 0.000% QG2 ILE 85 - HG2 PRO 33 16.37 +/- 0.60 0.036% * 0.4493% (0.69 0.02 0.02) = 0.000% HG LEU 76 - HG2 PRO 33 20.06 +/- 1.08 0.011% * 0.6526% (1.00 0.02 0.02) = 0.000% T QD1 ILE 38 - QG PRO 12 18.27 +/- 0.75 0.018% * 0.2939% (0.45 0.02 0.02) = 0.000% QG2 THR 91 - QG PRO 12 15.34 +/- 0.31 0.051% * 0.0558% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2018 (2.55, 1.84, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 20.4: HE2 LYS+ 56 - HG3 PRO 33 3.51 +/- 0.48 99.888% * 98.0727% (0.95 3.66 20.37) = 100.000% kept HB3 ASP- 41 - HG3 PRO 33 11.55 +/- 0.34 0.097% * 0.2128% (0.38 0.02 0.02) = 0.000% HG3 MET 1 - HG3 PRO 33 19.53 +/- 3.02 0.007% * 0.5619% (0.99 0.02 0.02) = 0.000% HB3 PHE 13 - HG3 PRO 33 20.12 +/- 1.71 0.005% * 0.4332% (0.76 0.02 0.02) = 0.000% HB3 TYR 81 - HG3 PRO 33 21.98 +/- 0.58 0.002% * 0.5619% (0.99 0.02 0.02) = 0.000% HB3 ASN 75 - HG3 PRO 33 24.14 +/- 0.47 0.001% * 0.1576% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2019 (3.70, 1.84, 27.30 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 0.02, residual support = 0.02: HA2 GLY 79 - HG3 PRO 33 26.40 +/- 0.46 100.000% *100.0000% (0.95 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 20.90 A, eliminated. Peak unassigned. Peak 2020 (3.71, 2.02, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 3.48, residual support = 29.2: T HD2 PRO 35 - HG2 PRO 33 3.91 +/- 0.10 99.415% * 97.7439% (0.41 3.48 29.18) = 99.998% kept HA2 GLY 79 - QG PRO 12 9.42 +/- 0.80 0.573% * 0.3761% (0.28 0.02 0.02) = 0.002% T HD2 PRO 35 - QG PRO 12 18.65 +/- 0.75 0.009% * 0.2731% (0.20 0.02 0.02) = 0.000% HA2 GLY 79 - HG2 PRO 33 27.06 +/- 0.51 0.001% * 0.7727% (0.57 0.02 0.02) = 0.000% HA2 GLY 47 - HG2 PRO 33 26.14 +/- 0.44 0.001% * 0.5611% (0.41 0.02 0.02) = 0.000% HA2 GLY 47 - QG PRO 12 24.17 +/- 0.73 0.002% * 0.2731% (0.20 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 2021 (4.34, 2.02, 27.30 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 6.47, residual support = 99.4: O HA PRO 33 - HG2 PRO 33 3.97 +/- 0.00 93.638% * 97.4354% (0.73 6.47 99.42) = 99.986% kept HA ILE 14 - QG PRO 12 6.39 +/- 0.44 5.845% * 0.1911% (0.46 0.02 0.02) = 0.012% T HA ILE 38 - HG2 PRO 33 9.61 +/- 0.09 0.468% * 0.3831% (0.92 0.02 10.37) = 0.002% HB THR 4 - HG2 PRO 33 20.31 +/- 2.50 0.007% * 0.2349% (0.57 0.02 0.02) = 0.000% HA THR 4 - HG2 PRO 33 20.66 +/- 1.61 0.005% * 0.3171% (0.76 0.02 0.02) = 0.000% HA ILE 14 - HG2 PRO 33 21.18 +/- 0.41 0.004% * 0.3925% (0.95 0.02 0.02) = 0.000% HA PRO 33 - QG PRO 12 19.87 +/- 0.63 0.006% * 0.1467% (0.35 0.02 0.02) = 0.000% HA ASP- 73 - QG PRO 12 17.83 +/- 0.28 0.012% * 0.0623% (0.15 0.02 0.02) = 0.000% HB THR 4 - QG PRO 12 22.40 +/- 3.09 0.004% * 0.1144% (0.28 0.02 0.02) = 0.000% HA THR 4 - QG PRO 12 22.61 +/- 1.68 0.003% * 0.1544% (0.37 0.02 0.02) = 0.000% T HA ILE 38 - QG PRO 12 24.10 +/- 0.53 0.002% * 0.1865% (0.45 0.02 0.02) = 0.000% HA ASP- 73 - HG2 PRO 33 23.96 +/- 0.39 0.002% * 0.1281% (0.31 0.02 0.02) = 0.000% HA1 GLY 47 - HG2 PRO 33 25.27 +/- 0.54 0.001% * 0.1706% (0.41 0.02 0.02) = 0.000% HA1 GLY 47 - QG PRO 12 23.66 +/- 0.66 0.002% * 0.0830% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2022 (4.36, 1.84, 27.30 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.27, residual support = 99.4: O T HA PRO 33 - HG3 PRO 33 3.88 +/- 0.00 96.928% * 98.7769% (0.84 4.27 99.42) = 99.993% kept HA ASN 29 - HG3 PRO 33 7.21 +/- 0.17 2.374% * 0.2481% (0.45 0.02 0.02) = 0.006% HA ILE 38 - HG3 PRO 33 8.85 +/- 0.15 0.693% * 0.1095% (0.20 0.02 10.37) = 0.001% HA ILE 14 - HG3 PRO 33 20.81 +/- 0.33 0.004% * 0.3133% (0.57 0.02 0.02) = 0.000% HA1 GLY 47 - HG3 PRO 33 23.56 +/- 0.54 0.002% * 0.5522% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2023 (4.20, 2.33, 32.25 ppm): 1 chemical-shift based assignment, quality = 0.407, support = 6.73, residual support = 99.4: O T HD2 PRO 33 - HB2 PRO 33 4.04 +/- 0.00 100.000% *100.0000% (0.41 6.73 99.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2024 (4.76, 2.02, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 4.29: HA LYS+ 55 - HG2 PRO 33 4.06 +/- 0.29 99.500% * 96.9324% (0.61 2.25 4.29) = 99.995% kept HA THR 64 - HG2 PRO 33 10.39 +/- 0.43 0.366% * 1.0327% (0.73 0.02 0.02) = 0.004% HA ILE 85 - QG PRO 12 14.32 +/- 0.32 0.057% * 0.3642% (0.26 0.02 0.02) = 0.000% HA THR 64 - QG PRO 12 15.43 +/- 0.63 0.038% * 0.5027% (0.35 0.02 0.02) = 0.000% HA ILE 85 - HG2 PRO 33 17.21 +/- 0.80 0.019% * 0.7482% (0.53 0.02 0.02) = 0.000% HA LYS+ 55 - QG PRO 12 17.06 +/- 0.70 0.021% * 0.4199% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2025 (4.74, 1.85, 32.25 ppm): 6 chemical-shift based assignments, quality = 0.719, support = 3.37, residual support = 8.72: HA ALA 34 - HB3 PRO 33 3.75 +/- 0.02 88.252% * 97.4970% (0.72 3.37 8.72) = 99.910% kept HA LYS+ 55 - HB3 PRO 33 5.43 +/- 0.33 10.299% * 0.6903% (0.86 0.02 4.29) = 0.083% HA ARG+ 53 - HB3 PRO 33 7.50 +/- 0.36 1.433% * 0.4505% (0.56 0.02 0.02) = 0.007% HA ILE 85 - HB3 PRO 33 18.28 +/- 0.85 0.007% * 0.7346% (0.91 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 PRO 33 17.32 +/- 0.46 0.009% * 0.4505% (0.56 0.02 0.02) = 0.000% HA HIS 99 - HB3 PRO 33 30.87 +/- 0.52 0.000% * 0.1772% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2026 (7.71, 1.85, 32.25 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 0.02, residual support = 0.02: HN LYS+ 72 - HB3 PRO 33 21.67 +/- 0.35 100.000% *100.0000% (0.64 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 16.17 A, eliminated. Peak unassigned. Peak 2027 (8.18, 1.85, 32.25 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 1.5, residual support = 10.4: HN ILE 38 - HB3 PRO 33 5.25 +/- 0.07 99.852% * 98.2761% (0.91 1.50 10.37) = 99.998% kept HN SER 21 - HB3 PRO 33 16.61 +/- 0.33 0.101% * 1.3699% (0.96 0.02 0.02) = 0.001% HN GLU- 6 - HB3 PRO 33 19.03 +/- 0.98 0.047% * 0.3540% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2028 (8.55, 1.85, 32.25 ppm): 3 chemical-shift based assignments, quality = 0.604, support = 0.0141, residual support = 0.0141: HN PHE 9 - HB3 PRO 33 16.88 +/- 0.28 58.363% * 39.2891% (0.86 0.02 0.02) = 70.265% kept HN VAL 94 - HB3 PRO 33 18.68 +/- 0.37 31.809% * 16.9993% (0.37 0.02 0.02) = 16.570% HN ASP- 73 - HB3 PRO 33 22.72 +/- 0.38 9.829% * 43.7116% (0.96 0.02 0.02) = 13.165% Distance limit 5.50 A violated in 20 structures by 11.38 A, eliminated. Peak unassigned. Peak 2029 (8.65, 4.22, 51.20 ppm): 1 chemical-shift based assignment, quality = 0.645, support = 0.02, residual support = 0.02: HN GLN 8 - HD2 PRO 33 13.01 +/- 0.27 100.000% *100.0000% (0.65 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.51 A, eliminated. Peak unassigned. Peak 2030 (7.05, 4.22, 51.20 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 3.54, residual support = 89.0: QE PHE 32 - HD2 PRO 33 4.22 +/- 0.08 99.987% * 98.2722% (0.37 3.54 89.03) = 100.000% kept HN LYS+ 17 - HD2 PRO 33 18.89 +/- 0.44 0.013% * 1.3986% (0.94 0.02 0.02) = 0.000% HD2 HIS 99 - HD2 PRO 33 30.75 +/- 1.21 0.001% * 0.3292% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2031 (7.51, 3.67, 51.20 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 6.52, residual support = 89.0: QD PHE 32 - HD3 PRO 33 1.88 +/- 0.13 99.940% * 98.8943% (0.17 6.52 89.03) = 100.000% kept HN THR 39 - HD3 PRO 33 6.56 +/- 0.17 0.058% * 0.3035% (0.17 0.02 7.09) = 0.000% HN LYS+ 60 - HD3 PRO 33 12.05 +/- 0.32 0.002% * 0.5348% (0.31 0.02 0.02) = 0.000% HN LYS+ 80 - HD3 PRO 33 23.15 +/- 0.43 0.000% * 0.2674% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2032 (8.64, 3.67, 51.20 ppm): 1 chemical-shift based assignment, quality = 0.978, support = 0.02, residual support = 0.02: HN GLN 8 - HD3 PRO 33 12.35 +/- 0.27 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.85 A, eliminated. Peak unassigned. Peak 2034 (1.72, 2.03, 38.55 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 6.0, residual support = 237.6: O T HG12 ILE 38 - HB ILE 38 2.63 +/- 0.16 99.977% * 98.7838% (1.00 6.00 237.56) = 100.000% kept QB GLU- 30 - HB ILE 38 10.95 +/- 0.53 0.020% * 0.1236% (0.37 0.02 0.02) = 0.000% HB3 PRO 25 - HB ILE 38 18.03 +/- 0.68 0.001% * 0.2262% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 48 - HB ILE 38 21.90 +/- 0.50 0.000% * 0.3228% (0.98 0.02 0.02) = 0.000% HB2 GLU- 23 - HB ILE 38 20.79 +/- 0.67 0.000% * 0.2130% (0.65 0.02 0.02) = 0.000% HG LEU 26 - HB ILE 38 18.26 +/- 1.29 0.001% * 0.0733% (0.22 0.02 0.02) = 0.000% T QD LYS+ 60 - HB ILE 38 19.03 +/- 1.20 0.001% * 0.0577% (0.17 0.02 0.02) = 0.000% HB ILE 14 - HB ILE 38 25.34 +/- 0.86 0.000% * 0.1997% (0.61 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2035 (1.42, 2.03, 38.55 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 6.0, residual support = 237.6: O T HG13 ILE 38 - HB ILE 38 2.97 +/- 0.10 99.995% * 99.5391% (0.98 6.00 237.56) = 100.000% kept HB2 LEU 63 - HB ILE 38 16.39 +/- 0.55 0.004% * 0.1648% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB ILE 38 20.65 +/- 0.64 0.001% * 0.1045% (0.31 0.02 0.02) = 0.000% HB3 ASN 74 - HB ILE 38 24.38 +/- 0.98 0.000% * 0.1916% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2036 (1.11, 2.03, 38.55 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 6.3, residual support = 237.6: O T QG2 ILE 38 - HB ILE 38 2.11 +/- 0.02 99.995% * 98.8874% (0.92 6.30 237.56) = 100.000% kept HG3 ARG+ 88 - HB ILE 38 12.01 +/- 0.68 0.003% * 0.1788% (0.52 0.02 0.02) = 0.000% HG12 ILE 24 - HB ILE 38 14.54 +/- 1.39 0.001% * 0.2199% (0.65 0.02 0.02) = 0.000% QG2 VAL 65 - HB ILE 38 16.35 +/- 0.65 0.000% * 0.1049% (0.31 0.02 0.02) = 0.000% HG13 ILE 95 - HB ILE 38 20.31 +/- 0.81 0.000% * 0.3369% (0.99 0.02 0.02) = 0.000% HG13 ILE 14 - HB ILE 38 26.26 +/- 0.85 0.000% * 0.2721% (0.80 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2037 (0.98, 2.03, 38.55 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 6.23, residual support = 237.6: O T QD1 ILE 38 - HB ILE 38 2.16 +/- 0.13 99.415% * 98.7458% (0.94 6.23 237.56) = 99.998% kept T QG1 VAL 40 - HB ILE 38 5.31 +/- 0.27 0.559% * 0.3352% (1.00 0.02 0.02) = 0.002% QG2 THR 91 - HB ILE 38 8.99 +/- 0.49 0.022% * 0.0663% (0.20 0.02 0.02) = 0.000% QG2 THR 64 - HB ILE 38 12.38 +/- 0.46 0.003% * 0.3006% (0.89 0.02 0.02) = 0.000% QG2 ILE 85 - HB ILE 38 14.25 +/- 0.85 0.002% * 0.2168% (0.65 0.02 0.02) = 0.000% HG LEU 76 - HB ILE 38 23.07 +/- 0.91 0.000% * 0.3352% (1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2038 (0.98, 1.11, 59.67 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 6.7, residual support = 237.6: QD1 ILE 38 - QG2 ILE 38 2.30 +/- 0.20 99.556% * 98.8332% (0.94 6.70 237.56) = 99.999% kept QG1 VAL 40 - QG2 ILE 38 5.84 +/- 0.24 0.398% * 0.3118% (1.00 0.02 0.02) = 0.001% QG2 THR 91 - QG2 ILE 38 8.72 +/- 0.81 0.036% * 0.0617% (0.20 0.02 0.02) = 0.000% QG2 THR 64 - QG2 ILE 38 11.43 +/- 0.37 0.007% * 0.2797% (0.89 0.02 0.02) = 0.000% T QG2 ILE 85 - QG2 ILE 38 12.92 +/- 0.97 0.003% * 0.2017% (0.65 0.02 0.02) = 0.000% HG LEU 76 - QG2 ILE 38 21.00 +/- 0.93 0.000% * 0.3118% (1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2039 (2.30, 4.34, 62.91 ppm): 3 chemical-shift based assignments, quality = 0.373, support = 0.0199, residual support = 10.3: T HB2 PRO 33 - HA ILE 38 6.76 +/- 0.13 99.807% * 23.3859% (0.37 0.02 10.37) = 99.543% kept QG GLU- 59 - HA ILE 38 19.65 +/- 0.75 0.169% * 61.0768% (0.98 0.02 0.02) = 0.441% QG GLU- 16 - HA ILE 38 27.40 +/- 1.00 0.024% * 15.5373% (0.25 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 20 structures by 1.26 A, eliminated. Peak unassigned. Peak 2040 (2.02, 4.34, 62.91 ppm): 7 chemical-shift based assignments, quality = 0.944, support = 6.0, residual support = 237.6: O T HB ILE 38 - HA ILE 38 2.83 +/- 0.12 99.889% * 98.5053% (0.94 6.00 237.56) = 100.000% kept T HG2 PRO 33 - HA ILE 38 9.61 +/- 0.09 0.067% * 0.3284% (0.94 0.02 10.37) = 0.000% HB2 ARG+ 53 - HA ILE 38 11.55 +/- 0.72 0.024% * 0.2779% (0.80 0.02 0.02) = 0.000% HG3 MET 54 - HA ILE 38 13.39 +/- 0.85 0.010% * 0.1965% (0.56 0.02 0.02) = 0.000% HB VAL 52 - HA ILE 38 14.87 +/- 0.78 0.005% * 0.3463% (1.00 0.02 0.02) = 0.000% HB3 MET 1 - HA ILE 38 17.15 +/- 3.20 0.005% * 0.1071% (0.31 0.02 0.02) = 0.000% T QG PRO 12 - HA ILE 38 24.10 +/- 0.53 0.000% * 0.2384% (0.69 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2041 (1.72, 4.34, 62.91 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 6.0, residual support = 237.6: O T HG12 ILE 38 - HA ILE 38 3.44 +/- 0.16 99.938% * 98.7838% (1.00 6.00 237.56) = 100.000% kept QB GLU- 30 - HA ILE 38 12.30 +/- 0.26 0.049% * 0.1236% (0.37 0.02 0.02) = 0.000% HB3 PRO 25 - HA ILE 38 19.48 +/- 0.25 0.003% * 0.2262% (0.69 0.02 0.02) = 0.000% HB2 GLU- 23 - HA ILE 38 21.54 +/- 0.29 0.002% * 0.2130% (0.65 0.02 0.02) = 0.000% HB2 ARG+ 48 - HA ILE 38 23.13 +/- 0.51 0.001% * 0.3228% (0.98 0.02 0.02) = 0.000% HG LEU 26 - HA ILE 38 18.97 +/- 1.25 0.004% * 0.0733% (0.22 0.02 0.02) = 0.000% T QD LYS+ 60 - HA ILE 38 19.46 +/- 0.79 0.003% * 0.0577% (0.17 0.02 0.02) = 0.000% T HB ILE 14 - HA ILE 38 26.38 +/- 0.77 0.001% * 0.1997% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2042 (1.41, 4.34, 62.91 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 6.0, residual support = 237.6: O T HG13 ILE 38 - HA ILE 38 3.29 +/- 0.44 99.905% * 99.5453% (0.98 6.00 237.56) = 100.000% kept QB ALA 2 - HA ILE 38 13.77 +/- 2.47 0.087% * 0.0670% (0.20 0.02 0.02) = 0.000% HB2 LEU 63 - HA ILE 38 17.06 +/- 0.33 0.006% * 0.0941% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ILE 38 20.91 +/- 0.39 0.002% * 0.1781% (0.52 0.02 0.02) = 0.000% HB3 ASN 74 - HA ILE 38 26.00 +/- 0.95 0.001% * 0.1155% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2043 (0.98, 4.34, 62.91 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 6.23, residual support = 237.5: T QD1 ILE 38 - HA ILE 38 4.04 +/- 0.13 90.690% * 98.7456% (0.94 6.23 237.56) = 99.966% kept QG1 VAL 40 - HA ILE 38 5.99 +/- 0.19 8.893% * 0.3353% (1.00 0.02 0.02) = 0.033% QG2 THR 64 - HA ILE 38 12.07 +/- 0.43 0.133% * 0.3007% (0.89 0.02 0.02) = 0.000% QG2 THR 91 - HA ILE 38 10.80 +/- 0.51 0.262% * 0.0663% (0.20 0.02 0.02) = 0.000% T QG2 ILE 85 - HA ILE 38 16.47 +/- 0.75 0.020% * 0.2169% (0.65 0.02 0.02) = 0.000% HG LEU 76 - HA ILE 38 24.54 +/- 0.76 0.002% * 0.3353% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2044 (1.41, 1.72, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 6.0, residual support = 237.6: O T HG13 ILE 38 - HG12 ILE 38 1.75 +/- 0.00 87.304% * 99.5127% (0.98 6.00 237.56) = 99.999% kept O HB3 LYS+ 60 - QD LYS+ 60 2.60 +/- 0.49 12.689% * 0.0074% (0.02 0.02 79.25) = 0.001% QB ALA 2 - HG12 ILE 38 11.55 +/- 2.29 0.004% * 0.0670% (0.20 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 38 15.66 +/- 0.77 0.000% * 0.0941% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 60 - HG12 ILE 38 18.79 +/- 0.53 0.000% * 0.1780% (0.52 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 60 10.87 +/- 1.55 0.002% * 0.0039% (0.01 0.02 0.02) = 0.000% HB3 ASN 74 - HG12 ILE 38 24.67 +/- 0.91 0.000% * 0.1154% (0.34 0.02 0.02) = 0.000% T HG13 ILE 38 - QD LYS+ 60 18.16 +/- 0.79 0.000% * 0.0138% (0.04 0.02 0.02) = 0.000% QB ALA 2 - QD LYS+ 60 16.50 +/- 2.51 0.000% * 0.0028% (0.01 0.02 0.02) = 0.000% HB3 ASN 74 - QD LYS+ 60 20.53 +/- 1.95 0.000% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2045 (1.11, 1.72, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.921, support = 6.3, residual support = 237.6: O T QG2 ILE 38 - HG12 ILE 38 3.10 +/- 0.29 99.495% * 98.8288% (0.92 6.30 237.56) = 100.000% kept T HG3 ARG+ 88 - HG12 ILE 38 12.27 +/- 0.58 0.030% * 0.1787% (0.52 0.02 0.02) = 0.000% HG12 ILE 24 - HG12 ILE 38 13.39 +/- 1.02 0.019% * 0.2197% (0.65 0.02 0.02) = 0.000% HG12 ILE 24 - QD LYS+ 60 8.80 +/- 1.50 0.345% * 0.0091% (0.03 0.02 0.02) = 0.000% HG13 ILE 14 - QD LYS+ 60 11.11 +/- 1.93 0.085% * 0.0113% (0.03 0.02 0.02) = 0.000% QG2 VAL 65 - HG12 ILE 38 16.31 +/- 0.75 0.005% * 0.1048% (0.31 0.02 0.02) = 0.000% T HG13 ILE 95 - HG12 ILE 38 20.81 +/- 0.60 0.001% * 0.3367% (0.99 0.02 0.02) = 0.000% T HG13 ILE 14 - HG12 ILE 38 25.25 +/- 1.27 0.000% * 0.2720% (0.80 0.02 0.02) = 0.000% QG2 ILE 38 - QD LYS+ 60 16.85 +/- 0.62 0.004% * 0.0131% (0.04 0.02 0.02) = 0.000% QG2 VAL 65 - QD LYS+ 60 14.62 +/- 1.09 0.011% * 0.0044% (0.01 0.02 0.02) = 0.000% HG13 ILE 95 - QD LYS+ 60 20.71 +/- 1.85 0.001% * 0.0140% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 88 - QD LYS+ 60 21.11 +/- 1.28 0.001% * 0.0074% (0.02 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2046 (0.98, 1.72, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.944, support = 6.23, residual support = 237.6: O T QD1 ILE 38 - HG12 ILE 38 2.15 +/- 0.01 98.772% * 98.6812% (0.94 6.23 237.56) = 99.996% kept QG1 VAL 40 - HG12 ILE 38 4.84 +/- 0.79 1.191% * 0.3350% (1.00 0.02 0.02) = 0.004% T QG2 THR 64 - HG12 ILE 38 11.57 +/- 0.65 0.004% * 0.3004% (0.89 0.02 0.02) = 0.000% QG2 THR 91 - HG12 ILE 38 9.91 +/- 0.54 0.011% * 0.0663% (0.20 0.02 0.02) = 0.000% T QG2 ILE 85 - HG12 ILE 38 14.61 +/- 0.59 0.001% * 0.2167% (0.65 0.02 0.02) = 0.000% T QG2 THR 64 - QD LYS+ 60 9.67 +/- 0.92 0.014% * 0.0125% (0.04 0.02 0.02) = 0.000% QG1 VAL 40 - QD LYS+ 60 11.91 +/- 1.05 0.004% * 0.0139% (0.04 0.02 0.02) = 0.000% HG LEU 76 - HG12 ILE 38 23.05 +/- 1.00 0.000% * 0.3350% (1.00 0.02 0.02) = 0.000% T QD1 ILE 38 - QD LYS+ 60 15.26 +/- 0.69 0.001% * 0.0132% (0.04 0.02 0.02) = 0.000% HG LEU 76 - QD LYS+ 60 17.47 +/- 2.29 0.000% * 0.0139% (0.04 0.02 0.02) = 0.000% QG2 ILE 85 - QD LYS+ 60 17.17 +/- 1.49 0.000% * 0.0090% (0.03 0.02 0.02) = 0.000% QG2 THR 91 - QD LYS+ 60 16.47 +/- 1.32 0.001% * 0.0028% (0.01 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2047 (2.02, 1.72, 27.95 ppm): 14 chemical-shift based assignments, quality = 0.944, support = 6.0, residual support = 237.6: O T HB ILE 38 - HG12 ILE 38 2.63 +/- 0.16 99.651% * 98.4306% (0.94 6.00 237.56) = 99.999% kept HG2 PRO 33 - HG12 ILE 38 7.97 +/- 0.43 0.142% * 0.3281% (0.94 0.02 10.37) = 0.000% HB2 ARG+ 53 - HG12 ILE 38 11.46 +/- 1.08 0.018% * 0.2777% (0.80 0.02 0.02) = 0.000% HG3 MET 54 - HG12 ILE 38 11.56 +/- 0.86 0.017% * 0.1964% (0.56 0.02 0.02) = 0.000% HB VAL 52 - HG12 ILE 38 14.20 +/- 1.44 0.005% * 0.3461% (1.00 0.02 0.02) = 0.000% HB3 MET 1 - HG12 ILE 38 14.92 +/- 2.77 0.008% * 0.1071% (0.31 0.02 0.02) = 0.000% HG3 MET 54 - QD LYS+ 60 9.26 +/- 1.30 0.076% * 0.0082% (0.02 0.02 0.02) = 0.000% QG PRO 12 - QD LYS+ 60 9.85 +/- 1.58 0.054% * 0.0099% (0.03 0.02 0.02) = 0.000% HG2 PRO 33 - QD LYS+ 60 11.16 +/- 0.75 0.019% * 0.0137% (0.04 0.02 0.02) = 0.000% QG PRO 12 - HG12 ILE 38 21.78 +/- 0.88 0.000% * 0.2383% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 53 - QD LYS+ 60 14.31 +/- 1.10 0.004% * 0.0116% (0.03 0.02 0.02) = 0.000% HB VAL 52 - QD LYS+ 60 15.35 +/- 1.45 0.003% * 0.0144% (0.04 0.02 0.02) = 0.000% T HB ILE 38 - QD LYS+ 60 19.03 +/- 1.20 0.001% * 0.0137% (0.04 0.02 0.02) = 0.000% HB3 MET 1 - QD LYS+ 60 20.80 +/- 3.53 0.001% * 0.0045% (0.01 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2048 (1.11, 1.41, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 6.3, residual support = 237.6: O T QG2 ILE 38 - HG13 ILE 38 2.36 +/- 0.29 99.989% * 98.8874% (0.92 6.30 237.56) = 100.000% kept HG3 ARG+ 88 - HG13 ILE 38 12.42 +/- 0.71 0.006% * 0.1788% (0.52 0.02 0.02) = 0.000% HG12 ILE 24 - HG13 ILE 38 14.52 +/- 1.13 0.004% * 0.2199% (0.65 0.02 0.02) = 0.000% QG2 VAL 65 - HG13 ILE 38 17.26 +/- 0.70 0.001% * 0.1049% (0.31 0.02 0.02) = 0.000% HG13 ILE 95 - HG13 ILE 38 21.79 +/- 0.59 0.000% * 0.3369% (0.99 0.02 0.02) = 0.000% HG13 ILE 14 - HG13 ILE 38 26.41 +/- 1.47 0.000% * 0.2721% (0.80 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2049 (0.98, 1.41, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 6.23, residual support = 237.6: O T QD1 ILE 38 - HG13 ILE 38 2.15 +/- 0.01 99.605% * 98.7458% (0.94 6.23 237.56) = 99.999% kept QG1 VAL 40 - HG13 ILE 38 5.89 +/- 0.82 0.384% * 0.3352% (1.00 0.02 0.02) = 0.001% QG2 THR 64 - HG13 ILE 38 12.49 +/- 0.84 0.003% * 0.3006% (0.89 0.02 0.02) = 0.000% QG2 THR 91 - HG13 ILE 38 10.62 +/- 0.57 0.007% * 0.0663% (0.20 0.02 0.02) = 0.000% QG2 ILE 85 - HG13 ILE 38 15.18 +/- 0.61 0.001% * 0.2168% (0.65 0.02 0.02) = 0.000% HG LEU 76 - HG13 ILE 38 24.27 +/- 1.19 0.000% * 0.3352% (1.00 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2050 (1.71, 1.41, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 6.0, residual support = 237.6: O T HG12 ILE 38 - HG13 ILE 38 1.75 +/- 0.00 99.996% * 98.6165% (0.92 6.00 237.56) = 100.000% kept T QB GLU- 30 - HG13 ILE 38 9.60 +/- 0.47 0.004% * 0.2160% (0.61 0.02 0.02) = 0.000% HG LEU 26 - HG13 ILE 38 16.85 +/- 1.20 0.000% * 0.1464% (0.41 0.02 0.02) = 0.000% HB3 PRO 25 - HG13 ILE 38 17.14 +/- 0.81 0.000% * 0.1597% (0.45 0.02 0.02) = 0.000% HB2 GLU- 23 - HG13 ILE 38 20.44 +/- 0.84 0.000% * 0.3089% (0.87 0.02 0.02) = 0.000% T QD LYS+ 60 - HG13 ILE 38 18.16 +/- 0.79 0.000% * 0.1215% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 48 - HG13 ILE 38 24.19 +/- 0.66 0.000% * 0.2974% (0.83 0.02 0.02) = 0.000% HB ILE 14 - HG13 ILE 38 25.55 +/- 1.31 0.000% * 0.1336% (0.37 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2051 (2.02, 1.41, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.763, support = 6.0, residual support = 237.6: O T HB ILE 38 - HG13 ILE 38 2.97 +/- 0.10 99.774% * 97.9151% (0.76 6.00 237.56) = 99.999% kept T HG2 PRO 33 - HG13 ILE 38 8.89 +/- 0.76 0.152% * 0.4261% (1.00 0.02 10.37) = 0.001% HB2 ARG+ 53 - HG13 ILE 38 12.54 +/- 1.04 0.020% * 0.4122% (0.96 0.02 0.02) = 0.000% HB3 MET 1 - HG13 ILE 38 14.53 +/- 2.97 0.029% * 0.2247% (0.52 0.02 0.02) = 0.000% HG3 MET 54 - HG13 ILE 38 12.71 +/- 1.19 0.019% * 0.3420% (0.80 0.02 0.02) = 0.000% HB VAL 52 - HG13 ILE 38 15.41 +/- 1.25 0.006% * 0.4040% (0.94 0.02 0.02) = 0.000% T QG PRO 12 - HG13 ILE 38 22.74 +/- 1.05 0.001% * 0.1915% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG13 ILE 38 22.95 +/- 1.33 0.000% * 0.0845% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2052 (1.42, 0.99, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 6.23, residual support = 237.6: O T HG13 ILE 38 - QD1 ILE 38 2.15 +/- 0.01 99.998% * 99.5559% (0.98 6.23 237.56) = 100.000% kept HB2 LEU 63 - QD1 ILE 38 13.93 +/- 0.72 0.001% * 0.1588% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 60 - QD1 ILE 38 16.70 +/- 0.53 0.000% * 0.1007% (0.31 0.02 0.02) = 0.000% HB3 ASN 74 - QD1 ILE 38 20.51 +/- 0.88 0.000% * 0.1847% (0.56 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2053 (1.36, 0.99, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.589, support = 0.0118, residual support = 0.0118: HG2 ARG+ 88 - QD1 ILE 38 8.27 +/- 0.60 28.785% * 31.8311% (1.00 0.02 0.02) = 59.024% kept QB ALA 2 - QD1 ILE 38 8.57 +/- 2.04 32.187% * 11.9466% (0.37 0.02 0.02) = 24.770% QB ALA 34 - QD1 ILE 38 7.92 +/- 0.18 35.326% * 4.9114% (0.15 0.02 0.02) = 11.176% QG LYS+ 55 - QD1 ILE 38 11.62 +/- 0.37 3.520% * 20.5917% (0.65 0.02 0.02) = 4.669% HG2 LYS+ 17 - QD1 ILE 38 19.23 +/- 0.89 0.182% * 30.7192% (0.96 0.02 0.02) = 0.361% Distance limit 5.06 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 2054 (1.71, 0.99, 54.49 ppm): 9 chemical-shift based assignments, quality = 0.725, support = 6.23, residual support = 237.6: O T HG12 ILE 38 - QD1 ILE 38 2.15 +/- 0.01 99.928% * 98.1035% (0.72 6.23 237.56) = 100.000% kept QB GLU- 30 - QD1 ILE 38 7.34 +/- 0.29 0.064% * 0.3624% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 55 - QD1 ILE 38 11.94 +/- 0.74 0.004% * 0.1206% (0.28 0.02 0.02) = 0.000% HG LEU 26 - QD1 ILE 38 14.03 +/- 0.76 0.001% * 0.2807% (0.65 0.02 0.02) = 0.000% T QD LYS+ 60 - QD1 ILE 38 15.26 +/- 0.69 0.001% * 0.2456% (0.56 0.02 0.02) = 0.000% HB2 GLU- 23 - QD1 ILE 38 16.91 +/- 0.48 0.000% * 0.4300% (0.99 0.02 0.02) = 0.000% HB3 PRO 25 - QD1 ILE 38 13.66 +/- 0.42 0.002% * 0.1082% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 48 - QD1 ILE 38 19.22 +/- 0.72 0.000% * 0.2631% (0.61 0.02 0.02) = 0.000% HB ILE 14 - QD1 ILE 38 20.87 +/- 1.00 0.000% * 0.0859% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2055 (2.02, 0.99, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.763, support = 6.23, residual support = 237.6: O T HB ILE 38 - QD1 ILE 38 2.16 +/- 0.13 99.932% * 97.9899% (0.76 6.23 237.56) = 100.000% kept T HG2 PRO 33 - QD1 ILE 38 8.13 +/- 0.39 0.035% * 0.4108% (1.00 0.02 10.37) = 0.000% HB3 MET 1 - QD1 ILE 38 11.50 +/- 2.44 0.016% * 0.2166% (0.52 0.02 0.02) = 0.000% HG3 MET 54 - QD1 ILE 38 10.60 +/- 0.92 0.008% * 0.3297% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 53 - QD1 ILE 38 11.01 +/- 0.84 0.006% * 0.3974% (0.96 0.02 0.02) = 0.000% HB VAL 52 - QD1 ILE 38 12.56 +/- 1.07 0.003% * 0.3895% (0.94 0.02 0.02) = 0.000% T QG PRO 12 - QD1 ILE 38 18.27 +/- 0.75 0.000% * 0.1846% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD1 ILE 38 19.22 +/- 0.98 0.000% * 0.0815% (0.20 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2056 (4.32, 0.99, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 6.23, residual support = 237.5: T HA ILE 38 - QD1 ILE 38 4.04 +/- 0.13 97.921% * 98.2851% (0.69 6.23 237.56) = 99.995% kept HA ALA 2 - QD1 ILE 38 11.15 +/- 2.41 0.962% * 0.2237% (0.49 0.02 0.02) = 0.002% HB THR 4 - QD1 ILE 38 12.09 +/- 1.85 0.287% * 0.4504% (0.98 0.02 0.02) = 0.001% HA THR 4 - QD1 ILE 38 12.04 +/- 1.95 0.273% * 0.3986% (0.87 0.02 0.02) = 0.001% HA PHE 28 - QD1 ILE 38 9.70 +/- 0.40 0.549% * 0.0709% (0.15 0.02 0.02) = 0.000% HA ASP- 73 - QD1 ILE 38 21.99 +/- 0.78 0.004% * 0.4435% (0.96 0.02 0.02) = 0.000% HA ILE 14 - QD1 ILE 38 22.70 +/- 0.71 0.003% * 0.1278% (0.28 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2057 (4.32, 1.41, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 6.0, residual support = 237.6: O T HA ILE 38 - HG13 ILE 38 3.29 +/- 0.44 99.852% * 98.2213% (0.69 6.00 237.56) = 100.000% kept HA ALA 2 - HG13 ILE 38 14.67 +/- 2.92 0.068% * 0.2320% (0.49 0.02 0.02) = 0.000% HB THR 4 - HG13 ILE 38 16.29 +/- 2.40 0.018% * 0.4672% (0.98 0.02 0.02) = 0.000% HA THR 4 - HG13 ILE 38 16.33 +/- 2.51 0.017% * 0.4134% (0.87 0.02 0.02) = 0.000% HA PHE 28 - HG13 ILE 38 12.76 +/- 0.75 0.044% * 0.0735% (0.15 0.02 0.02) = 0.000% HA ASP- 73 - HG13 ILE 38 27.26 +/- 0.88 0.000% * 0.4600% (0.96 0.02 0.02) = 0.000% HA ILE 14 - HG13 ILE 38 27.86 +/- 1.00 0.000% * 0.1325% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2058 (4.32, 1.72, 27.95 ppm): 14 chemical-shift based assignments, quality = 0.685, support = 6.0, residual support = 237.6: O T HA ILE 38 - HG12 ILE 38 3.44 +/- 0.16 99.763% * 98.1353% (0.69 6.00 237.56) = 100.000% kept HA ALA 2 - HG12 ILE 38 14.92 +/- 2.62 0.041% * 0.2318% (0.49 0.02 0.02) = 0.000% HB THR 4 - HG12 ILE 38 16.39 +/- 2.16 0.015% * 0.4668% (0.98 0.02 0.02) = 0.000% HA THR 4 - HG12 ILE 38 16.43 +/- 2.15 0.013% * 0.4131% (0.87 0.02 0.02) = 0.000% HA PHE 28 - HG12 ILE 38 12.20 +/- 0.33 0.053% * 0.0735% (0.15 0.02 0.02) = 0.000% HA ASP- 73 - HG12 ILE 38 26.10 +/- 0.86 0.001% * 0.4596% (0.96 0.02 0.02) = 0.000% HA ILE 14 - QD LYS+ 60 13.11 +/- 1.70 0.042% * 0.0055% (0.01 0.02 0.02) = 0.000% HA PHE 28 - QD LYS+ 60 11.96 +/- 0.87 0.061% * 0.0031% (0.01 0.02 0.02) = 0.000% T HA ILE 14 - HG12 ILE 38 26.66 +/- 0.82 0.000% * 0.1324% (0.28 0.02 0.02) = 0.000% T HA ILE 38 - QD LYS+ 60 19.46 +/- 0.79 0.003% * 0.0136% (0.03 0.02 0.02) = 0.000% HB THR 4 - QD LYS+ 60 22.07 +/- 3.10 0.002% * 0.0194% (0.04 0.02 0.02) = 0.000% HA ALA 2 - QD LYS+ 60 20.76 +/- 2.56 0.003% * 0.0097% (0.02 0.02 0.02) = 0.000% HA THR 4 - QD LYS+ 60 22.53 +/- 1.85 0.001% * 0.0172% (0.04 0.02 0.02) = 0.000% HA ASP- 73 - QD LYS+ 60 22.96 +/- 1.90 0.001% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2059 (1.31, 1.11, 59.67 ppm): 5 chemical-shift based assignments, quality = 0.335, support = 0.0138, residual support = 0.0138: QB ALA 34 - QG2 ILE 38 8.51 +/- 0.37 54.730% * 16.5624% (0.49 0.02 0.02) = 68.975% kept QG2 THR 51 - QG2 ILE 38 8.93 +/- 0.47 41.352% * 7.5755% (0.22 0.02 0.02) = 23.837% T HG LEU 63 - QG2 ILE 38 13.73 +/- 0.59 3.065% * 24.7082% (0.72 0.02 0.02) = 5.762% QG LYS+ 60 - QG2 ILE 38 17.35 +/- 0.41 0.740% * 20.6380% (0.61 0.02 0.02) = 1.161% T HG12 ILE 14 - QG2 ILE 38 23.77 +/- 0.89 0.114% * 30.5159% (0.89 0.02 0.02) = 0.264% Distance limit 4.69 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 2060 (1.42, 1.11, 59.67 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 6.3, residual support = 237.6: O T HG13 ILE 38 - QG2 ILE 38 2.36 +/- 0.29 99.997% * 99.5612% (0.98 6.30 237.56) = 100.000% kept HB2 LEU 63 - QG2 ILE 38 15.32 +/- 0.41 0.002% * 0.1569% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 ILE 38 18.34 +/- 0.40 0.001% * 0.0995% (0.31 0.02 0.02) = 0.000% HB3 ASN 74 - QG2 ILE 38 22.05 +/- 1.14 0.000% * 0.1824% (0.56 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2061 (1.73, 1.11, 59.67 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 6.3, residual support = 237.6: O T HG12 ILE 38 - QG2 ILE 38 3.10 +/- 0.29 99.835% * 98.6945% (0.92 6.30 237.56) = 100.000% kept QB GLU- 30 - QG2 ILE 38 9.48 +/- 0.23 0.132% * 0.0671% (0.20 0.02 0.02) = 0.000% HB3 PRO 25 - QG2 ILE 38 16.15 +/- 0.22 0.005% * 0.3042% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 55 - QG2 ILE 38 14.12 +/- 0.41 0.012% * 0.0943% (0.28 0.02 0.02) = 0.000% HB VAL 61 - QG2 ILE 38 14.40 +/- 0.36 0.011% * 0.0846% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 48 - QG2 ILE 38 19.64 +/- 0.95 0.002% * 0.3325% (0.98 0.02 0.02) = 0.000% HB2 GLU- 23 - QG2 ILE 38 18.77 +/- 0.33 0.002% * 0.1394% (0.41 0.02 0.02) = 0.000% T HB ILE 14 - QG2 ILE 38 22.74 +/- 0.63 0.001% * 0.2833% (0.83 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2062 (2.02, 1.11, 59.67 ppm): 7 chemical-shift based assignments, quality = 0.944, support = 6.3, residual support = 237.6: O T HB ILE 38 - QG2 ILE 38 2.11 +/- 0.02 99.967% * 98.5763% (0.94 6.30 237.56) = 100.000% kept HG2 PRO 33 - QG2 ILE 38 9.21 +/- 0.23 0.015% * 0.3127% (0.94 0.02 10.37) = 0.000% HB2 ARG+ 53 - QG2 ILE 38 11.32 +/- 0.61 0.004% * 0.2647% (0.80 0.02 0.02) = 0.000% HB3 MET 1 - QG2 ILE 38 12.87 +/- 2.83 0.010% * 0.1020% (0.31 0.02 0.02) = 0.000% HG3 MET 54 - QG2 ILE 38 12.16 +/- 0.82 0.003% * 0.1872% (0.56 0.02 0.02) = 0.000% HB VAL 52 - QG2 ILE 38 13.49 +/- 0.82 0.002% * 0.3299% (1.00 0.02 0.02) = 0.000% QG PRO 12 - QG2 ILE 38 20.31 +/- 0.44 0.000% * 0.2271% (0.69 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2063 (3.25, 1.11, 59.67 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HB2 TYR 86 - QG2 ILE 38 11.19 +/- 1.58 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 5.69 A, eliminated. Peak unassigned. Peak 2064 (3.37, 1.11, 59.67 ppm): 1 chemical-shift based assignment, quality = 0.645, support = 0.02, residual support = 0.02: T QD ARG+ 53 - QG2 ILE 38 8.54 +/- 1.27 100.000% *100.0000% (0.65 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.04 A, eliminated. Peak unassigned. Peak 2065 (4.33, 1.11, 59.67 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 6.3, residual support = 237.6: O HA ILE 38 - QG2 ILE 38 2.14 +/- 0.16 99.790% * 98.6783% (0.89 6.30 237.56) = 100.000% kept HA PRO 33 - QG2 ILE 38 6.05 +/- 0.31 0.201% * 0.0870% (0.25 0.02 10.37) = 0.000% HA THR 4 - QG2 ILE 38 14.00 +/- 2.13 0.002% * 0.3460% (0.99 0.02 0.02) = 0.000% HB THR 4 - QG2 ILE 38 14.03 +/- 1.92 0.002% * 0.3422% (0.98 0.02 0.02) = 0.000% HA ALA 2 - QG2 ILE 38 12.95 +/- 2.64 0.006% * 0.0971% (0.28 0.02 0.02) = 0.000% HA ASP- 73 - QG2 ILE 38 23.00 +/- 0.66 0.000% * 0.2795% (0.80 0.02 0.02) = 0.000% T HA ILE 14 - QG2 ILE 38 24.59 +/- 0.44 0.000% * 0.1699% (0.49 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2066 (4.77, 1.11, 59.67 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 55 - QG2 ILE 38 12.14 +/- 0.33 62.716% * 12.7669% (0.20 0.02 0.02) = 43.656% HA THR 64 - QG2 ILE 38 15.96 +/- 0.36 12.060% * 64.5123% (1.00 0.02 0.02) = 42.422% HA ILE 85 - QG2 ILE 38 14.47 +/- 1.14 23.714% * 9.9539% (0.15 0.02 0.02) = 12.870% HA TYR 81 - QG2 ILE 38 22.57 +/- 0.62 1.510% * 12.7669% (0.20 0.02 0.02) = 1.051% Peak unassigned. Peak 2067 (5.24, 1.11, 59.67 ppm): 3 chemical-shift based assignments, quality = 0.761, support = 4.78, residual support = 101.0: HA THR 39 - QG2 ILE 38 5.27 +/- 0.45 75.072% * 99.2913% (0.76 4.79 101.18) = 99.820% kept HA ARG+ 90 - QG2 ILE 38 6.40 +/- 0.83 24.826% * 0.5412% (1.00 0.02 8.28) = 0.180% HA PHE 62 - QG2 ILE 38 16.14 +/- 0.30 0.102% * 0.1674% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.05 A, kept. Peak 2068 (4.77, 0.99, 54.49 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 55 - QD1 ILE 38 11.33 +/- 0.44 53.515% * 12.7669% (0.20 0.02 0.02) = 41.084% HA THR 64 - QD1 ILE 38 15.16 +/- 0.67 9.396% * 64.5123% (1.00 0.02 0.02) = 36.449% HA ILE 85 - QD1 ILE 38 12.18 +/- 0.69 35.508% * 9.9539% (0.15 0.02 0.02) = 21.254% HA TYR 81 - QD1 ILE 38 20.37 +/- 0.73 1.581% * 12.7669% (0.20 0.02 0.02) = 1.214% Peak unassigned. Peak 2069 (5.27, 0.99, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.283, support = 3.25, residual support = 64.0: HA THR 39 - QD1 ILE 38 5.55 +/- 0.56 16.916% * 87.4565% (0.45 5.14 101.18) = 63.265% kept T HA ARG+ 90 - QD1 ILE 38 4.22 +/- 0.41 82.786% * 10.3737% (0.15 1.77 8.28) = 36.725% HA VAL 52 - QD1 ILE 38 12.39 +/- 0.68 0.132% * 0.7444% (0.98 0.02 0.02) = 0.004% HA TYR 93 - QD1 ILE 38 12.69 +/- 0.52 0.115% * 0.7444% (0.98 0.02 0.02) = 0.004% T HA PHE 62 - QD1 ILE 38 14.57 +/- 0.60 0.051% * 0.6811% (0.89 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 9 structures by 0.26 A, kept and volume modified. Peak 2070 (4.33, 2.03, 38.55 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 6.0, residual support = 237.6: O T HA ILE 38 - HB ILE 38 2.83 +/- 0.12 98.896% * 98.6123% (0.89 6.00 237.56) = 99.999% kept HA PRO 33 - HB ILE 38 6.30 +/- 0.46 1.088% * 0.0914% (0.25 0.02 10.37) = 0.001% HA THR 4 - HB ILE 38 16.63 +/- 2.34 0.004% * 0.3633% (0.99 0.02 0.02) = 0.000% HB THR 4 - HB ILE 38 16.68 +/- 2.14 0.003% * 0.3593% (0.98 0.02 0.02) = 0.000% HA ALA 2 - HB ILE 38 15.76 +/- 2.93 0.008% * 0.1019% (0.28 0.02 0.02) = 0.000% HA ASP- 73 - HB ILE 38 25.57 +/- 0.37 0.000% * 0.2935% (0.80 0.02 0.02) = 0.000% HA ILE 14 - HB ILE 38 27.51 +/- 0.57 0.000% * 0.1784% (0.49 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2071 (1.21, 4.12, 72.80 ppm): 8 chemical-shift based assignments, quality = 0.194, support = 2.96, residual support = 49.3: O T QG2 THR 39 - HB THR 39 2.17 +/- 0.01 99.978% * 86.9640% (0.19 2.96 49.32) = 100.000% kept QE MET 54 - HB THR 39 9.49 +/- 0.23 0.014% * 1.5637% (0.52 0.02 0.02) = 0.000% HB3 LEU 42 - HB THR 39 11.51 +/- 0.57 0.005% * 2.9721% (0.98 0.02 0.02) = 0.000% T QG1 VAL 65 - HB THR 39 14.58 +/- 1.03 0.001% * 2.8683% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 56 - HB THR 39 16.54 +/- 0.60 0.001% * 1.9227% (0.63 0.02 0.02) = 0.000% T QG2 THR 4 - HB THR 39 16.29 +/- 1.70 0.001% * 0.5205% (0.17 0.02 0.02) = 0.000% HG3 GLU- 23 - HB THR 39 21.11 +/- 0.45 0.000% * 2.2714% (0.75 0.02 0.02) = 0.000% HB3 LEU 82 - HB THR 39 19.12 +/- 0.78 0.000% * 0.9173% (0.30 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2072 (0.93, 5.25, 59.14 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 0.0178, residual support = 0.0178: T QG2 VAL 52 - HA THR 39 8.55 +/- 0.46 83.851% * 22.7086% (0.91 0.02 0.02) = 89.050% kept HG3 LYS+ 56 - HA THR 39 12.27 +/- 0.68 10.362% * 14.9206% (0.60 0.02 0.02) = 7.230% QD2 LEU 82 - HA THR 39 16.28 +/- 0.50 1.790% * 17.8632% (0.72 0.02 0.02) = 1.495% HB3 ARG+ 48 - HA THR 39 17.96 +/- 0.44 1.010% * 23.7406% (0.96 0.02 0.02) = 1.122% QD1 LEU 26 - HA THR 39 15.41 +/- 0.44 2.543% * 6.8397% (0.28 0.02 0.02) = 0.813% QG2 ILE 14 - HA THR 39 20.58 +/- 0.67 0.444% * 13.9273% (0.56 0.02 0.02) = 0.289% Distance limit 5.50 A violated in 20 structures by 3.05 A, eliminated. Peak unassigned. Peak 2073 (1.17, 5.25, 59.14 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 4.05, residual support = 49.3: O T QG2 THR 39 - HA THR 39 2.71 +/- 0.35 99.743% * 97.7559% (0.60 4.05 49.32) = 99.999% kept QE MET 54 - HA THR 39 7.88 +/- 0.31 0.225% * 0.1986% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 56 - HA THR 39 11.85 +/- 0.99 0.020% * 0.7806% (0.97 0.02 0.02) = 0.000% HB3 LEU 43 - HA THR 39 13.79 +/- 0.36 0.007% * 0.4509% (0.56 0.02 0.02) = 0.000% T QG2 THR 4 - HA THR 39 17.42 +/- 1.72 0.002% * 0.5152% (0.64 0.02 0.02) = 0.000% HG3 ARG+ 48 - HA THR 39 18.08 +/- 0.37 0.001% * 0.2989% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2074 (9.15, 4.12, 72.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2075 (8.10, 5.25, 59.14 ppm): 3 chemical-shift based assignments, quality = 0.0949, support = 0.0142, residual support = 0.0142: HN MET 54 - HA THR 39 7.51 +/- 0.52 89.994% * 11.0152% (0.13 0.02 0.02) = 70.753% kept HN ASP- 89 - HA THR 39 11.24 +/- 0.41 8.639% * 39.6179% (0.48 0.02 0.02) = 24.428% HN LEU 22 - HA THR 39 15.17 +/- 0.28 1.367% * 49.3669% (0.60 0.02 0.02) = 4.818% Distance limit 5.50 A violated in 20 structures by 2.01 A, eliminated. Peak unassigned. Peak 2076 (7.49, 5.25, 59.14 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 7.43, residual support = 49.3: O HN THR 39 - HA THR 39 2.80 +/- 0.02 99.985% * 99.3768% (0.96 7.43 49.32) = 100.000% kept HN TYR 31 - HA THR 39 12.27 +/- 0.27 0.014% * 0.2221% (0.79 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 39 19.28 +/- 0.43 0.001% * 0.2767% (0.99 0.02 0.02) = 0.000% HN LEU 76 - HA THR 39 23.45 +/- 0.41 0.000% * 0.1244% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2077 (8.76, 5.25, 59.14 ppm): 4 chemical-shift based assignments, quality = 0.19, support = 0.0113, residual support = 0.0113: HN ARG+ 53 - HA THR 39 9.11 +/- 0.31 77.966% * 19.2230% (0.34 0.02 0.02) = 56.343% kept HN THR 64 - HA THR 39 11.37 +/- 0.32 20.663% * 55.2388% (0.97 0.02 0.02) = 42.910% HN GLY 27 - HA THR 39 18.58 +/- 0.19 1.095% * 15.6687% (0.28 0.02 0.02) = 0.645% HN PHE 13 - HA THR 39 23.45 +/- 0.75 0.275% * 9.8694% (0.17 0.02 0.02) = 0.102% Distance limit 5.50 A violated in 20 structures by 3.61 A, eliminated. Peak unassigned. Peak 2078 (9.13, 5.25, 59.14 ppm): 2 chemical-shift based assignments, quality = 0.521, support = 5.08, residual support = 28.9: O HN VAL 40 - HA THR 39 2.30 +/- 0.03 100.000% * 99.7453% (0.52 5.08 28.94) = 100.000% kept HN GLU- 59 - HA THR 39 20.92 +/- 0.45 0.000% * 0.2547% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2079 (6.99, 0.99, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 1.57, residual support = 8.28: HE ARG+ 90 - QD1 ILE 38 4.37 +/- 0.45 99.837% * 97.7943% (0.96 1.57 8.28) = 99.999% kept HE3 TRP 67 - QD1 ILE 38 14.60 +/- 0.69 0.081% * 0.9390% (0.72 0.02 0.02) = 0.001% HN PHE 70 - QD1 ILE 38 17.30 +/- 0.74 0.029% * 0.5798% (0.45 0.02 0.02) = 0.000% QD TYR 97 - QD1 ILE 38 18.30 +/- 0.52 0.020% * 0.2879% (0.22 0.02 0.02) = 0.000% HH2 TRP 50 - QD1 ILE 38 18.57 +/- 0.80 0.019% * 0.1995% (0.15 0.02 0.02) = 0.000% HZ2 TRP 50 - QD1 ILE 38 19.28 +/- 0.76 0.015% * 0.1995% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2080 (7.50, 0.99, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 7.31, residual support = 101.2: HN THR 39 - QD1 ILE 38 3.35 +/- 0.58 98.044% * 99.4021% (0.80 7.31 101.18) = 99.996% kept HN TYR 31 - QD1 ILE 38 6.76 +/- 0.28 1.944% * 0.1922% (0.56 0.02 0.02) = 0.004% HN LYS+ 60 - QD1 ILE 38 16.14 +/- 0.50 0.011% * 0.3211% (0.94 0.02 0.02) = 0.000% HN LEU 76 - QD1 ILE 38 22.01 +/- 0.77 0.002% * 0.0846% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2081 (8.19, 0.99, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.996, support = 6.23, residual support = 237.6: HN ILE 38 - QD1 ILE 38 4.18 +/- 0.16 99.595% * 99.4928% (1.00 6.23 237.56) = 99.999% kept HN GLU- 6 - QD1 ILE 38 10.83 +/- 0.86 0.384% * 0.1316% (0.41 0.02 0.02) = 0.001% HN SER 21 - QD1 ILE 38 18.08 +/- 0.66 0.015% * 0.3195% (1.00 0.02 0.02) = 0.000% HN SER 19 - QD1 ILE 38 21.12 +/- 0.64 0.006% * 0.0561% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2082 (8.82, 0.99, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.996, support = 0.02, residual support = 0.02: HN PHE 84 - QD1 ILE 38 13.62 +/- 0.65 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.12 A, eliminated. Peak unassigned. Peak 2083 (7.49, 4.34, 62.91 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 6.75, residual support = 101.2: O HN THR 39 - HA ILE 38 3.64 +/- 0.00 99.913% * 99.3434% (0.87 6.75 101.18) = 100.000% kept HN TYR 31 - HA ILE 38 11.87 +/- 0.21 0.083% * 0.2194% (0.65 0.02 0.02) = 0.000% HN LYS+ 60 - HA ILE 38 20.12 +/- 0.45 0.004% * 0.3325% (0.98 0.02 0.02) = 0.000% HN LEU 76 - HA ILE 38 27.74 +/- 0.44 0.001% * 0.1047% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2084 (8.19, 4.34, 62.91 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 6.0, residual support = 237.6: O HN ILE 38 - HA ILE 38 2.81 +/- 0.04 99.998% * 99.3949% (0.98 6.00 237.56) = 100.000% kept HN GLU- 6 - HA ILE 38 17.65 +/- 1.03 0.002% * 0.1914% (0.56 0.02 0.02) = 0.000% HN SER 21 - HA ILE 38 21.86 +/- 0.27 0.000% * 0.3197% (0.94 0.02 0.02) = 0.000% HN SER 19 - HA ILE 38 25.69 +/- 0.25 0.000% * 0.0940% (0.28 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2085 (7.49, 2.03, 38.55 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 6.75, residual support = 101.2: HN THR 39 - HB ILE 38 2.59 +/- 0.23 99.973% * 99.3434% (0.87 6.75 101.18) = 100.000% kept HN TYR 31 - HB ILE 38 10.25 +/- 0.62 0.027% * 0.2194% (0.65 0.02 0.02) = 0.000% HN LYS+ 60 - HB ILE 38 20.09 +/- 0.57 0.000% * 0.3325% (0.98 0.02 0.02) = 0.000% HN LEU 76 - HB ILE 38 26.26 +/- 0.60 0.000% * 0.1047% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2086 (8.19, 2.03, 38.55 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 6.0, residual support = 237.6: O HN ILE 38 - HB ILE 38 3.56 +/- 0.32 99.976% * 99.3949% (0.98 6.00 237.56) = 100.000% kept HN GLU- 6 - HB ILE 38 15.07 +/- 1.04 0.021% * 0.1914% (0.56 0.02 0.02) = 0.000% HN SER 21 - HB ILE 38 21.31 +/- 0.51 0.002% * 0.3197% (0.94 0.02 0.02) = 0.000% HN SER 19 - HB ILE 38 25.04 +/- 0.53 0.001% * 0.0940% (0.28 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2087 (7.50, 1.11, 59.67 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 7.31, residual support = 101.2: HN THR 39 - QG2 ILE 38 3.85 +/- 0.32 99.455% * 99.4726% (0.61 7.31 101.18) = 99.999% kept HN TYR 31 - QG2 ILE 38 9.35 +/- 0.16 0.533% * 0.1683% (0.37 0.02 0.02) = 0.001% HN LYS+ 60 - QG2 ILE 38 17.65 +/- 0.49 0.012% * 0.3591% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2088 (8.18, 1.11, 59.67 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 6.3, residual support = 237.6: HN ILE 38 - QG2 ILE 38 3.88 +/- 0.10 99.917% * 99.5745% (0.96 6.30 237.56) = 100.000% kept HN GLU- 6 - QG2 ILE 38 13.12 +/- 0.91 0.076% * 0.1010% (0.31 0.02 0.02) = 0.000% HN SER 21 - QG2 ILE 38 19.40 +/- 0.41 0.007% * 0.3245% (0.99 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2089 (8.74, 1.11, 59.67 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN GLY 27 - QG2 ILE 38 15.69 +/- 0.21 14.196% * 23.8691% (1.00 0.02 0.02) = 29.597% HN LYS+ 56 - QG2 ILE 38 12.99 +/- 0.43 44.412% * 7.3835% (0.31 0.02 0.02) = 28.642% HN THR 64 - QG2 ILE 38 13.85 +/- 0.32 30.201% * 8.1600% (0.34 0.02 0.02) = 21.526% HN MET 10 - QG2 ILE 38 17.78 +/- 0.57 6.845% * 22.6294% (0.94 0.02 0.02) = 13.530% HN LEU 82 - QG2 ILE 38 20.62 +/- 0.64 2.813% * 14.5095% (0.61 0.02 0.02) = 3.565% HN PHE 13 - QG2 ILE 38 22.83 +/- 0.75 1.533% * 23.4485% (0.98 0.02 0.02) = 3.140% Peak unassigned. Peak 2090 (7.50, 1.72, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 6.75, residual support = 101.2: HN THR 39 - HG12 ILE 38 2.88 +/- 0.83 78.500% * 99.3932% (0.61 6.75 101.18) = 99.995% kept HN LYS+ 60 - QD LYS+ 60 3.96 +/- 0.89 21.238% * 0.0162% (0.03 0.02 79.25) = 0.004% HN TYR 31 - HG12 ILE 38 8.58 +/- 0.17 0.228% * 0.1822% (0.37 0.02 0.02) = 0.001% HN LYS+ 60 - HG12 ILE 38 18.03 +/- 0.54 0.002% * 0.3887% (0.80 0.02 0.02) = 0.000% HN TYR 31 - QD LYS+ 60 12.89 +/- 0.75 0.026% * 0.0076% (0.02 0.02 0.02) = 0.000% HN THR 39 - QD LYS+ 60 17.40 +/- 1.00 0.004% * 0.0123% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2091 (8.18, 1.72, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 6.0, residual support = 237.6: HN ILE 38 - HG12 ILE 38 2.77 +/- 0.39 99.954% * 99.5208% (0.96 6.00 237.56) = 100.000% kept HN GLU- 6 - HG12 ILE 38 14.93 +/- 1.00 0.006% * 0.1061% (0.31 0.02 0.02) = 0.000% HN SER 21 - QD LYS+ 60 11.88 +/- 1.65 0.036% * 0.0142% (0.04 0.02 0.02) = 0.000% HN SER 21 - HG12 ILE 38 20.59 +/- 0.73 0.001% * 0.3407% (0.99 0.02 0.02) = 0.000% HN ILE 38 - QD LYS+ 60 17.03 +/- 0.84 0.003% * 0.0138% (0.04 0.02 0.02) = 0.000% HN GLU- 6 - QD LYS+ 60 20.50 +/- 1.31 0.001% * 0.0044% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2092 (7.49, 1.41, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 6.75, residual support = 101.2: HN THR 39 - HG13 ILE 38 3.93 +/- 0.70 99.240% * 99.3434% (0.87 6.75 101.18) = 99.998% kept HN TYR 31 - HG13 ILE 38 9.11 +/- 0.63 0.748% * 0.2194% (0.65 0.02 0.02) = 0.002% HN LYS+ 60 - HG13 ILE 38 18.78 +/- 0.91 0.010% * 0.3325% (0.98 0.02 0.02) = 0.000% HN LEU 76 - HG13 ILE 38 27.47 +/- 0.96 0.001% * 0.1047% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2093 (8.19, 1.41, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 6.0, residual support = 237.6: HN ILE 38 - HG13 ILE 38 3.53 +/- 0.45 99.976% * 99.3949% (0.98 6.00 237.56) = 100.000% kept HN GLU- 6 - HG13 ILE 38 15.11 +/- 1.10 0.021% * 0.1914% (0.56 0.02 0.02) = 0.000% HN SER 21 - HG13 ILE 38 21.83 +/- 0.93 0.002% * 0.3197% (0.94 0.02 0.02) = 0.000% HN SER 19 - HG13 ILE 38 25.57 +/- 0.92 0.001% * 0.0940% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2094 (3.25, 1.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.0869, support = 0.0114, residual support = 0.0114: HD2 ARG+ 88 - QG2 THR 39 9.93 +/- 1.49 25.897% * 76.4430% (0.15 0.02 0.02) = 56.817% kept HD2 ARG+ 88 - QG2 THR 4 7.49 +/- 1.61 73.891% * 20.3531% (0.04 0.02 0.02) = 43.163% HD2 ARG+ 88 - QG1 VAL 65 21.12 +/- 1.18 0.212% * 3.2038% (0.01 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 20 structures by 4.43 A, eliminated. Peak unassigned. Peak 2095 (3.37, 1.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.437, support = 0.0197, residual support = 0.0197: QD ARG+ 53 - QG2 THR 39 5.97 +/- 1.38 70.546% * 76.4430% (0.44 0.02 0.02) = 98.258% kept QD ARG+ 53 - QG1 VAL 65 7.29 +/- 1.30 29.380% * 3.2038% (0.02 0.02 0.02) = 1.715% QD ARG+ 53 - QG2 THR 4 18.51 +/- 1.87 0.074% * 20.3531% (0.12 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 10 structures by 0.81 A, eliminated. Peak unassigned. Peak 2096 (4.12, 1.18, 63.55 ppm): 18 chemical-shift based assignments, quality = 0.982, support = 2.96, residual support = 49.3: O T HB THR 39 - QG2 THR 39 2.17 +/- 0.01 99.906% * 96.3347% (0.98 2.96 49.32) = 100.000% kept QB SER 19 - QG1 VAL 65 7.63 +/- 0.83 0.070% * 0.0211% (0.03 0.02 0.02) = 0.000% HA GLU- 30 - QG2 THR 39 12.60 +/- 0.63 0.003% * 0.4516% (0.68 0.02 0.02) = 0.000% HA GLU- 30 - QG2 THR 4 11.46 +/- 2.22 0.009% * 0.1202% (0.18 0.02 0.02) = 0.000% HA LEU 26 - QG2 THR 39 14.67 +/- 0.49 0.001% * 0.5024% (0.76 0.02 0.02) = 0.000% HA ILE 95 - QG2 THR 39 15.75 +/- 1.02 0.001% * 0.5702% (0.86 0.02 0.02) = 0.000% HA LEU 26 - QG2 THR 4 14.74 +/- 2.61 0.002% * 0.1338% (0.20 0.02 0.02) = 0.000% QB SER 19 - QG2 THR 39 17.50 +/- 0.75 0.000% * 0.5024% (0.76 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 4 16.29 +/- 1.70 0.001% * 0.1735% (0.26 0.02 0.02) = 0.000% HA GLU- 16 - QG1 VAL 65 11.97 +/- 0.90 0.004% * 0.0261% (0.04 0.02 0.02) = 0.000% HA GLU- 16 - QG2 THR 39 22.01 +/- 0.89 0.000% * 0.6218% (0.94 0.02 0.02) = 0.000% HA ILE 95 - QG2 THR 4 18.95 +/- 2.03 0.000% * 0.1518% (0.23 0.02 0.02) = 0.000% T HB THR 39 - QG1 VAL 65 14.58 +/- 1.03 0.001% * 0.0273% (0.04 0.02 0.02) = 0.000% HA LEU 26 - QG1 VAL 65 16.82 +/- 0.36 0.000% * 0.0211% (0.03 0.02 0.02) = 0.000% HA ILE 95 - QG1 VAL 65 17.59 +/- 0.17 0.000% * 0.0239% (0.04 0.02 0.02) = 0.000% QB SER 19 - QG2 THR 4 25.10 +/- 2.23 0.000% * 0.1338% (0.20 0.02 0.02) = 0.000% HA GLU- 16 - QG2 THR 4 28.57 +/- 2.89 0.000% * 0.1656% (0.25 0.02 0.02) = 0.000% HA GLU- 30 - QG1 VAL 65 19.27 +/- 0.37 0.000% * 0.0189% (0.03 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2097 (4.74, 1.18, 63.55 ppm): 18 chemical-shift based assignments, quality = 0.383, support = 0.0136, residual support = 0.0136: HA ARG+ 53 - QG2 THR 39 6.93 +/- 0.72 17.255% * 11.1784% (0.56 0.02 0.02) = 68.212% kept HA LYS+ 20 - QG1 VAL 65 5.52 +/- 0.55 64.406% * 0.4685% (0.02 0.02 0.02) = 10.671% HA ALA 34 - QG2 THR 39 10.97 +/- 0.34 1.140% * 14.3374% (0.72 0.02 0.02) = 5.781% HA LYS+ 55 - QG2 THR 39 11.31 +/- 0.36 0.869% * 17.1268% (0.86 0.02 0.02) = 5.260% HA ILE 85 - QG2 THR 39 12.24 +/- 1.25 0.616% * 18.2264% (0.91 0.02 0.02) = 3.972% HA ILE 85 - QG2 THR 4 11.54 +/- 1.81 1.651% * 4.8528% (0.24 0.02 0.02) = 2.834% HA ARG+ 53 - QG1 VAL 65 7.82 +/- 0.63 10.619% * 0.4685% (0.02 0.02 0.02) = 1.759% HA LYS+ 55 - QG1 VAL 65 9.37 +/- 0.39 2.900% * 0.7178% (0.04 0.02 0.02) = 0.736% HA LYS+ 20 - QG2 THR 39 15.56 +/- 0.89 0.128% * 11.1784% (0.56 0.02 0.02) = 0.504% HA ALA 34 - QG2 THR 4 18.35 +/- 2.06 0.063% * 3.8174% (0.19 0.02 0.02) = 0.086% HA LYS+ 55 - QG2 THR 4 20.40 +/- 2.24 0.034% * 4.5601% (0.23 0.02 0.02) = 0.055% HA ARG+ 53 - QG2 THR 4 19.42 +/- 1.88 0.044% * 2.9763% (0.15 0.02 0.02) = 0.046% HA ALA 34 - QG1 VAL 65 14.85 +/- 0.62 0.188% * 0.6009% (0.03 0.02 0.02) = 0.040% HA HIS 99 - QG2 THR 39 23.14 +/- 1.28 0.012% * 4.3958% (0.22 0.02 0.02) = 0.018% HA ILE 85 - QG1 VAL 65 19.01 +/- 0.55 0.041% * 0.7639% (0.04 0.02 0.02) = 0.011% HA LYS+ 20 - QG2 THR 4 25.54 +/- 2.30 0.008% * 2.9763% (0.15 0.02 0.02) = 0.009% HA HIS 99 - QG2 THR 4 24.88 +/- 2.33 0.009% * 1.1704% (0.06 0.02 0.02) = 0.004% HA HIS 99 - QG1 VAL 65 21.97 +/- 0.48 0.016% * 0.1842% (0.01 0.02 0.02) = 0.001% Distance limit 5.22 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 2099 (5.25, 1.18, 63.55 ppm): 15 chemical-shift based assignments, quality = 0.971, support = 4.05, residual support = 49.3: O T HA THR 39 - QG2 THR 39 2.71 +/- 0.35 94.496% * 98.5489% (0.97 4.05 49.32) = 99.980% kept HA ARG+ 90 - QG2 THR 39 5.22 +/- 0.85 4.037% * 0.4455% (0.89 0.02 0.02) = 0.019% HA VAL 52 - QG2 THR 39 8.41 +/- 0.86 0.133% * 0.1239% (0.25 0.02 0.02) = 0.000% HA VAL 52 - QG1 VAL 65 6.14 +/- 0.67 1.165% * 0.0052% (0.01 0.02 0.81) = 0.000% HA TYR 93 - QG2 THR 39 10.14 +/- 1.02 0.049% * 0.1239% (0.25 0.02 0.02) = 0.000% HA ARG+ 90 - QG2 THR 4 11.95 +/- 1.66 0.023% * 0.1186% (0.24 0.02 0.02) = 0.000% HA PHE 62 - QG2 THR 39 14.19 +/- 0.52 0.006% * 0.3013% (0.60 0.02 0.02) = 0.000% HA PHE 62 - QG1 VAL 65 9.42 +/- 0.32 0.066% * 0.0126% (0.03 0.02 0.02) = 0.000% HA THR 39 - QG1 VAL 65 12.64 +/- 0.83 0.012% * 0.0204% (0.04 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 4 17.42 +/- 1.72 0.002% * 0.1296% (0.26 0.02 0.02) = 0.000% HA TYR 93 - QG2 THR 4 16.46 +/- 1.53 0.003% * 0.0330% (0.07 0.02 0.02) = 0.000% HA PHE 62 - QG2 THR 4 20.71 +/- 2.59 0.001% * 0.0802% (0.16 0.02 0.02) = 0.000% HA ARG+ 90 - QG1 VAL 65 16.01 +/- 0.57 0.003% * 0.0187% (0.04 0.02 0.02) = 0.000% HA TYR 93 - QG1 VAL 65 14.77 +/- 0.37 0.004% * 0.0052% (0.01 0.02 0.02) = 0.000% HA VAL 52 - QG2 THR 4 21.63 +/- 1.76 0.000% * 0.0330% (0.07 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2100 (9.14, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2101 (0.83, 0.98, 22.77 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 4.93, residual support = 76.9: O QG2 VAL 40 - QG1 VAL 40 2.05 +/- 0.05 99.894% * 99.2053% (0.89 4.93 76.89) = 100.000% kept QD2 LEU 43 - QG1 VAL 40 6.97 +/- 0.19 0.067% * 0.2904% (0.65 0.02 0.02) = 0.000% HG13 ILE 24 - QG1 VAL 40 7.92 +/- 0.56 0.034% * 0.0608% (0.14 0.02 0.02) = 0.000% T QD1 ILE 95 - QG1 VAL 40 10.67 +/- 0.44 0.005% * 0.1531% (0.34 0.02 0.02) = 0.000% QD1 ILE 14 - QG1 VAL 40 15.47 +/- 0.38 0.001% * 0.2904% (0.65 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2102 (1.81, 0.98, 22.77 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 2.93, residual support = 18.4: T HG3 PRO 33 - QG1 VAL 40 2.95 +/- 0.19 87.206% * 84.8052% (0.15 2.94 18.44) = 99.608% kept HG2 ARG+ 53 - QG1 VAL 40 4.76 +/- 0.72 7.649% * 2.7111% (0.72 0.02 1.23) = 0.279% T HB3 ARG+ 90 - QG1 VAL 40 4.88 +/- 0.15 4.563% * 1.5349% (0.41 0.02 0.02) = 0.094% HB ILE 24 - QG1 VAL 40 7.56 +/- 0.29 0.341% * 2.1138% (0.56 0.02 0.02) = 0.010% HG LEU 42 - QG1 VAL 40 9.02 +/- 0.70 0.130% * 2.5646% (0.69 0.02 2.00) = 0.004% HD3 PRO 25 - QG1 VAL 40 9.52 +/- 0.62 0.091% * 3.1185% (0.83 0.02 0.02) = 0.004% QE MET 10 - QG1 VAL 40 13.49 +/- 0.57 0.011% * 2.1138% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 17 - QG1 VAL 40 14.15 +/- 1.06 0.009% * 1.0381% (0.28 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2103 (2.01, 0.98, 22.77 ppm): 8 chemical-shift based assignments, quality = 0.791, support = 2.92, residual support = 18.3: T HG2 PRO 33 - QG1 VAL 40 4.43 +/- 0.17 41.287% * 96.2985% (0.80 2.94 18.44) = 99.018% kept HG3 MET 54 - QG1 VAL 40 5.26 +/- 0.94 23.572% * 0.8151% (1.00 0.02 0.46) = 0.479% HB2 ARG+ 53 - QG1 VAL 40 5.28 +/- 0.56 17.871% * 0.7728% (0.94 0.02 1.23) = 0.344% T HB ILE 38 - QG1 VAL 40 5.31 +/- 0.27 14.001% * 0.3358% (0.41 0.02 0.02) = 0.117% HB VAL 52 - QG1 VAL 40 7.09 +/- 0.82 3.146% * 0.5285% (0.65 0.02 1.53) = 0.041% HB3 MET 1 - QG1 VAL 40 15.64 +/- 2.14 0.038% * 0.7086% (0.87 0.02 0.02) = 0.001% HB2 LYS+ 20 - QG1 VAL 40 13.24 +/- 0.64 0.058% * 0.3976% (0.49 0.02 0.02) = 0.001% T QG PRO 12 - QG1 VAL 40 14.89 +/- 0.52 0.028% * 0.1431% (0.17 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2104 (2.51, 0.98, 22.77 ppm): 5 chemical-shift based assignments, quality = 0.841, support = 0.0194, residual support = 0.0194: T HB2 ARG+ 90 - QG1 VAL 40 3.78 +/- 0.11 96.242% * 25.5942% (0.87 0.02 0.02) = 97.131% kept T HB3 ASP- 41 - QG1 VAL 40 6.71 +/- 0.24 3.209% * 17.8962% (0.61 0.02 33.10) = 2.265% T QB PHE 62 - QG1 VAL 40 9.12 +/- 0.28 0.514% * 29.2447% (0.99 0.02 0.02) = 0.592% HG2 GLU- 68 - QG1 VAL 40 14.64 +/- 0.31 0.029% * 5.8392% (0.20 0.02 0.02) = 0.007% HB3 ASN 75 - QG1 VAL 40 19.21 +/- 0.53 0.006% * 21.4257% (0.72 0.02 0.02) = 0.005% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2105 (1.82, 0.84, 59.99 ppm): 9 chemical-shift based assignments, quality = 0.444, support = 0.885, residual support = 1.22: HG2 ARG+ 53 - QG2 VAL 40 3.52 +/- 0.58 70.471% * 81.7200% (0.45 0.89 1.23) = 99.222% kept HG3 PRO 33 - QG2 VAL 40 4.34 +/- 0.32 22.460% * 1.3938% (0.34 0.02 18.44) = 0.539% HB3 ARG+ 90 - QG2 VAL 40 6.78 +/- 0.19 1.421% * 2.8067% (0.69 0.02 0.02) = 0.069% HG LEU 42 - QG2 VAL 40 6.76 +/- 0.70 2.326% * 1.6798% (0.41 0.02 2.00) = 0.067% HB ILE 24 - QG2 VAL 40 7.27 +/- 0.31 0.954% * 3.4129% (0.83 0.02 0.02) = 0.056% HB3 PRO 33 - QG2 VAL 40 6.38 +/- 0.30 2.028% * 0.8086% (0.20 0.02 18.44) = 0.028% HD3 PRO 25 - QG2 VAL 40 9.34 +/- 0.62 0.213% * 4.0498% (0.99 0.02 0.02) = 0.015% QE MET 10 - QG2 VAL 40 12.77 +/- 0.67 0.032% * 3.4129% (0.83 0.02 0.02) = 0.002% HB3 LYS+ 11 - QG2 VAL 40 10.91 +/- 0.93 0.095% * 0.7156% (0.17 0.02 0.02) = 0.001% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2106 (2.01, 0.84, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.916, support = 1.04, residual support = 1.19: HB2 ARG+ 53 - QG2 VAL 40 4.25 +/- 0.37 34.282% * 92.0718% (0.94 1.08 1.23) = 97.010% kept HG3 MET 54 - QG2 VAL 40 4.59 +/- 0.90 30.776% * 1.8037% (1.00 0.02 0.46) = 1.706% HB VAL 52 - QG2 VAL 40 4.50 +/- 0.86 29.137% * 1.1694% (0.65 0.02 1.53) = 1.047% HG2 PRO 33 - QG2 VAL 40 5.78 +/- 0.31 4.794% * 1.4475% (0.80 0.02 18.44) = 0.213% HB ILE 38 - QG2 VAL 40 7.67 +/- 0.23 0.872% * 0.7432% (0.41 0.02 0.02) = 0.020% HB2 LYS+ 20 - QG2 VAL 40 11.04 +/- 0.66 0.103% * 0.8799% (0.49 0.02 0.02) = 0.003% HB3 MET 1 - QG2 VAL 40 17.69 +/- 2.11 0.008% * 1.5680% (0.87 0.02 0.02) = 0.000% QG PRO 12 - QG2 VAL 40 13.75 +/- 0.54 0.027% * 0.3166% (0.17 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2107 (2.27, 0.84, 59.99 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 3.67, residual support = 76.9: O T HB VAL 40 - QG2 VAL 40 2.12 +/- 0.01 99.994% * 98.9251% (0.98 3.67 76.89) = 100.000% kept T HG2 GLN 83 - QG2 VAL 40 13.11 +/- 1.08 0.002% * 0.4599% (0.83 0.02 0.02) = 0.000% T HB3 GLN 8 - QG2 VAL 40 11.90 +/- 0.58 0.003% * 0.1373% (0.25 0.02 0.02) = 0.000% T QG GLU- 16 - QG2 VAL 40 15.85 +/- 0.70 0.001% * 0.4776% (0.87 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2108 (5.10, 0.84, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.24, residual support = 76.9: O T HA VAL 40 - QG2 VAL 40 2.73 +/- 0.26 99.983% * 99.6073% (1.00 4.24 76.89) = 100.000% kept HA GLN 83 - QG2 VAL 40 11.62 +/- 0.66 0.017% * 0.3927% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2109 (5.26, 0.84, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.48, support = 2.85, residual support = 19.2: HA THR 39 - QG2 VAL 40 5.05 +/- 0.46 32.070% * 76.8029% (0.72 4.31 28.94) = 66.273% kept HA VAL 52 - QG2 VAL 40 4.53 +/- 0.10 56.480% * 22.1449% (0.80 1.13 1.53) = 33.654% HA ARG+ 90 - QG2 VAL 40 6.36 +/- 0.45 8.480% * 0.1676% (0.34 0.02 0.02) = 0.038% HA PHE 62 - QG2 VAL 40 8.37 +/- 0.28 1.470% * 0.4913% (1.00 0.02 0.02) = 0.019% HA TYR 93 - QG2 VAL 40 8.46 +/- 0.55 1.500% * 0.3934% (0.80 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2110 (3.79, 0.98, 22.77 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 0.0159, residual support = 0.0159: HB3 SER 21 - QG1 VAL 40 11.84 +/- 0.67 86.401% * 37.9632% (0.61 0.02 0.02) = 79.541% kept HB3 SER 46 - QG1 VAL 40 16.26 +/- 0.47 13.599% * 62.0368% (0.99 0.02 0.02) = 20.459% Distance limit 5.50 A violated in 20 structures by 6.34 A, eliminated. Peak unassigned. Peak 2111 (4.40, 0.98, 22.77 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 0.0189, residual support = 0.0189: HA ASN 29 - QG1 VAL 40 7.26 +/- 0.18 84.004% * 57.6132% (0.65 0.02 0.02) = 94.484% kept HA TRP 67 - QG1 VAL 40 9.62 +/- 0.27 15.910% * 17.6248% (0.20 0.02 0.02) = 5.474% HA1 GLY 98 - QG1 VAL 40 22.93 +/- 0.50 0.086% * 24.7619% (0.28 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 20 structures by 1.76 A, eliminated. Peak unassigned. Peak 2112 (4.76, 0.98, 22.77 ppm): 3 chemical-shift based assignments, quality = 0.277, support = 0.0148, residual support = 0.0148: HA LYS+ 55 - QG1 VAL 40 6.53 +/- 0.25 85.618% * 23.3537% (0.37 0.02 0.02) = 74.026% kept HA THR 64 - QG1 VAL 40 9.18 +/- 0.33 11.124% * 57.4408% (0.92 0.02 0.02) = 23.657% HA ILE 85 - QG1 VAL 40 11.52 +/- 0.83 3.258% * 19.2055% (0.31 0.02 0.02) = 2.316% Distance limit 5.50 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 2113 (5.10, 0.98, 22.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.49, residual support = 76.9: O T HA VAL 40 - QG1 VAL 40 2.40 +/- 0.18 99.996% * 99.6293% (1.00 4.49 76.89) = 100.000% kept HA GLN 83 - QG1 VAL 40 12.80 +/- 0.54 0.004% * 0.3707% (0.83 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2114 (5.24, 0.98, 22.77 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.47, residual support = 28.9: HA THR 39 - QG1 VAL 40 3.42 +/- 0.30 88.532% * 99.2819% (0.87 4.47 28.94) = 99.935% kept T HA ARG+ 90 - QG1 VAL 40 5.03 +/- 0.33 11.229% * 0.5076% (0.99 0.02 0.02) = 0.065% T HA PHE 62 - QG1 VAL 40 9.37 +/- 0.30 0.239% * 0.2105% (0.41 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2115 (0.97, 5.10, 59.19 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 4.49, residual support = 76.9: O T QG1 VAL 40 - HA VAL 40 2.40 +/- 0.18 99.353% * 97.8075% (0.82 4.49 76.89) = 99.998% kept QD1 ILE 38 - HA VAL 40 6.17 +/- 0.80 0.580% * 0.3374% (0.63 0.02 0.02) = 0.002% QG2 THR 64 - HA VAL 40 8.80 +/- 0.41 0.044% * 0.5169% (0.97 0.02 0.02) = 0.000% QG2 ILE 85 - HA VAL 40 11.68 +/- 0.56 0.008% * 0.4934% (0.93 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HA VAL 40 11.77 +/- 0.89 0.009% * 0.1450% (0.27 0.02 0.02) = 0.000% T QD2 LEU 82 - HA VAL 40 12.81 +/- 0.53 0.005% * 0.1032% (0.19 0.02 0.02) = 0.000% HG LEU 76 - HA VAL 40 16.46 +/- 0.75 0.001% * 0.4356% (0.82 0.02 0.02) = 0.000% QG2 ILE 14 - HA VAL 40 17.81 +/- 0.65 0.001% * 0.1610% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2116 (0.83, 5.10, 59.19 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 4.24, residual support = 76.9: O T QG2 VAL 40 - HA VAL 40 2.73 +/- 0.26 98.976% * 99.0770% (0.88 4.24 76.89) = 99.997% kept QD2 LEU 43 - HA VAL 40 6.06 +/- 0.19 0.957% * 0.3373% (0.63 0.02 0.02) = 0.003% QD1 ILE 95 - HA VAL 40 11.13 +/- 0.31 0.024% * 0.1779% (0.33 0.02 0.02) = 0.000% HG13 ILE 24 - HA VAL 40 10.30 +/- 0.58 0.042% * 0.0706% (0.13 0.02 0.02) = 0.000% QD1 ILE 14 - HA VAL 40 18.81 +/- 0.43 0.001% * 0.3373% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2117 (0.97, 2.28, 35.97 ppm): 24 chemical-shift based assignments, quality = 0.806, support = 3.79, residual support = 76.9: O T QG1 VAL 40 - HB VAL 40 2.12 +/- 0.02 81.180% * 94.4869% (0.81 3.79 76.89) = 99.955% kept QG2 ILE 14 - QG GLU- 16 2.86 +/- 0.41 18.619% * 0.1797% (0.29 0.02 29.12) = 0.044% QG2 THR 64 - HB VAL 40 6.76 +/- 0.60 0.094% * 0.5914% (0.96 0.02 0.02) = 0.001% QD1 ILE 38 - HB VAL 40 7.26 +/- 0.87 0.068% * 0.3860% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB VAL 40 10.01 +/- 0.81 0.009% * 0.1659% (0.27 0.02 0.02) = 0.000% HG LEU 76 - QG GLU- 16 12.78 +/- 0.74 0.002% * 0.4864% (0.79 0.02 0.02) = 0.000% QG2 THR 64 - QG GLU- 16 13.11 +/- 0.87 0.002% * 0.5771% (0.93 0.02 0.02) = 0.000% QG2 ILE 85 - HB VAL 40 13.43 +/- 0.91 0.001% * 0.5645% (0.91 0.02 0.02) = 0.000% QD2 LEU 82 - QG GLU- 16 10.40 +/- 0.43 0.006% * 0.1152% (0.19 0.02 0.02) = 0.000% QD2 LEU 82 - HB VAL 40 12.97 +/- 0.63 0.002% * 0.1181% (0.19 0.02 0.02) = 0.000% HG LEU 76 - HB VAL 40 16.52 +/- 0.60 0.000% * 0.4984% (0.81 0.02 0.02) = 0.000% T QG1 VAL 40 - QG GLU- 16 17.48 +/- 0.76 0.000% * 0.4864% (0.79 0.02 0.02) = 0.000% QG2 ILE 85 - QG GLU- 16 20.03 +/- 0.64 0.000% * 0.5508% (0.89 0.02 0.02) = 0.000% QG2 ILE 14 - HB VAL 40 16.90 +/- 0.74 0.000% * 0.1842% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 56 - QG GLU- 59 9.41 +/- 0.40 0.011% * 0.0039% (0.01 0.02 0.02) = 0.000% QG2 THR 64 - QG GLU- 59 12.32 +/- 0.26 0.002% * 0.0139% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 56 - QG GLU- 16 18.75 +/- 1.49 0.000% * 0.1619% (0.26 0.02 0.02) = 0.000% QD1 ILE 38 - QG GLU- 16 22.29 +/- 0.96 0.000% * 0.3767% (0.61 0.02 0.02) = 0.000% QG1 VAL 40 - QG GLU- 59 13.61 +/- 0.40 0.001% * 0.0117% (0.02 0.02 0.02) = 0.000% QD1 ILE 38 - QG GLU- 59 15.52 +/- 0.69 0.001% * 0.0090% (0.01 0.02 0.02) = 0.000% QG2 ILE 14 - QG GLU- 59 14.63 +/- 1.35 0.001% * 0.0043% (0.01 0.02 0.02) = 0.000% QG2 ILE 85 - QG GLU- 59 19.90 +/- 0.61 0.000% * 0.0132% (0.02 0.02 0.02) = 0.000% QD2 LEU 82 - QG GLU- 59 17.69 +/- 0.81 0.000% * 0.0028% (0.00 0.02 0.02) = 0.000% HG LEU 76 - QG GLU- 59 23.33 +/- 1.42 0.000% * 0.0117% (0.02 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2118 (0.83, 2.28, 35.97 ppm): 15 chemical-shift based assignments, quality = 0.865, support = 3.67, residual support = 76.9: O T QG2 VAL 40 - HB VAL 40 2.12 +/- 0.01 98.559% * 97.3726% (0.87 3.67 76.89) = 99.994% kept QD1 ILE 14 - QG GLU- 16 4.46 +/- 0.39 1.359% * 0.3740% (0.61 0.02 29.12) = 0.005% QD2 LEU 43 - HB VAL 40 7.35 +/- 0.28 0.059% * 0.3832% (0.62 0.02 0.02) = 0.000% HG13 ILE 24 - HB VAL 40 9.85 +/- 0.97 0.013% * 0.0802% (0.13 0.02 0.02) = 0.000% QD1 ILE 95 - HB VAL 40 12.41 +/- 0.66 0.003% * 0.2021% (0.33 0.02 0.02) = 0.000% T QG2 VAL 40 - QG GLU- 16 15.85 +/- 0.70 0.001% * 0.5184% (0.84 0.02 0.02) = 0.000% QD2 LEU 43 - QG GLU- 16 17.87 +/- 0.53 0.000% * 0.3740% (0.61 0.02 0.02) = 0.000% QD1 ILE 14 - HB VAL 40 18.20 +/- 0.70 0.000% * 0.3832% (0.62 0.02 0.02) = 0.000% HG13 ILE 24 - QG GLU- 16 14.49 +/- 1.19 0.001% * 0.0782% (0.13 0.02 0.02) = 0.000% QD1 ILE 95 - QG GLU- 16 16.52 +/- 0.47 0.000% * 0.1972% (0.32 0.02 0.02) = 0.000% QG2 VAL 40 - QG GLU- 59 14.23 +/- 0.33 0.001% * 0.0124% (0.02 0.02 0.02) = 0.000% QD1 ILE 14 - QG GLU- 59 15.55 +/- 1.13 0.001% * 0.0090% (0.01 0.02 0.02) = 0.000% HG13 ILE 24 - QG GLU- 59 13.08 +/- 0.56 0.002% * 0.0019% (0.00 0.02 0.02) = 0.000% QD2 LEU 43 - QG GLU- 59 19.71 +/- 0.42 0.000% * 0.0090% (0.01 0.02 0.02) = 0.000% QD1 ILE 95 - QG GLU- 59 19.61 +/- 0.60 0.000% * 0.0047% (0.01 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2120 (1.25, 5.75, 53.30 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 LEU 82 - HA ASP- 41 11.06 +/- 0.51 26.118% * 26.7512% (0.40 0.02 0.02) = 41.204% HB3 LEU 63 - HA ASP- 41 9.72 +/- 0.42 56.061% * 10.0400% (0.15 0.02 0.02) = 33.193% HB3 LEU 82 - HA ASP- 41 13.24 +/- 0.68 8.912% * 34.2349% (0.52 0.02 0.02) = 17.992% HD2 LYS+ 56 - HA ASP- 41 14.23 +/- 1.21 6.372% * 14.4869% (0.22 0.02 0.02) = 5.443% HB3 LYS+ 56 - HA ASP- 41 16.33 +/- 0.60 2.538% * 14.4869% (0.22 0.02 0.02) = 2.168% Peak unassigned. Peak 2121 (5.42, 5.75, 53.30 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 0.75, residual support = 2.77: T HA THR 51 - HA ASP- 41 2.39 +/- 0.26 99.945% * 96.0997% (0.59 0.75 2.77) = 99.998% kept HA MET 54 - HA ASP- 41 8.98 +/- 0.54 0.055% * 3.9003% (0.90 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2122 (0.99, 2.62, 43.11 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 3.78, residual support = 20.7: QG2 THR 91 - HB2 ASP- 41 4.00 +/- 0.68 90.568% * 93.3230% (0.31 3.78 20.76) = 99.831% kept QG1 VAL 40 - HB2 ASP- 41 6.26 +/- 0.46 7.966% * 1.5420% (0.96 0.02 33.10) = 0.145% QD1 ILE 38 - HB2 ASP- 41 9.16 +/- 1.00 0.856% * 1.5942% (0.99 0.02 0.02) = 0.016% QG2 THR 64 - HB2 ASP- 41 10.67 +/- 0.47 0.357% * 1.2211% (0.76 0.02 0.02) = 0.005% QG2 ILE 85 - HB2 ASP- 41 11.64 +/- 0.56 0.205% * 0.7777% (0.48 0.02 0.02) = 0.002% T HG LEU 76 - HB2 ASP- 41 15.12 +/- 0.79 0.048% * 1.5420% (0.96 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2123 (0.76, 2.62, 43.11 ppm): 3 chemical-shift based assignments, quality = 0.444, support = 1.92, residual support = 11.2: QD1 LEU 43 - HB2 ASP- 41 4.52 +/- 0.22 99.784% * 97.4157% (0.44 1.92 11.20) = 99.996% kept T QG2 VAL 71 - HB2 ASP- 41 13.49 +/- 0.86 0.161% * 2.1372% (0.94 0.02 0.02) = 0.004% QG2 ILE 96 - HB2 ASP- 41 15.97 +/- 0.56 0.055% * 0.4471% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2124 (1.65, 2.62, 43.11 ppm): 7 chemical-shift based assignments, quality = 0.769, support = 0.0194, residual support = 10.8: HB2 LEU 43 - HB2 ASP- 41 6.50 +/- 0.54 96.773% * 15.5354% (0.79 0.02 11.20) = 96.845% kept QD LYS+ 11 - HB2 ASP- 41 13.54 +/- 1.18 1.483% * 18.3528% (0.94 0.02 0.02) = 1.753% QD LYS+ 17 - HB2 ASP- 41 15.81 +/- 1.11 0.526% * 14.8270% (0.76 0.02 0.02) = 0.502% HB2 LYS+ 56 - HB2 ASP- 41 17.45 +/- 0.79 0.304% * 17.3997% (0.89 0.02 0.02) = 0.340% HB3 LYS+ 55 - HB2 ASP- 41 16.22 +/- 0.44 0.433% * 10.2075% (0.52 0.02 0.02) = 0.285% QB PRO 12 - HB2 ASP- 41 19.45 +/- 0.50 0.146% * 19.3582% (0.99 0.02 0.02) = 0.182% HG2 PRO 25 - HB2 ASP- 41 17.20 +/- 0.72 0.336% * 4.3194% (0.22 0.02 0.02) = 0.094% Distance limit 5.50 A violated in 18 structures by 1.01 A, eliminated. Peak unassigned. Peak 2125 (1.73, 2.53, 43.11 ppm): 16 chemical-shift based assignments, quality = 0.0478, support = 1.37, residual support = 15.2: T HB2 LYS+ 55 - QB PHE 62 4.16 +/- 0.47 63.090% * 38.0384% (0.05 1.38 15.41) = 98.882% kept HB2 GLU- 23 - QB PHE 62 4.82 +/- 0.42 29.904% * 0.6687% (0.06 0.02 11.44) = 0.824% HB VAL 61 - QB PHE 62 6.17 +/- 0.15 5.956% * 0.4954% (0.04 0.02 27.19) = 0.122% HB2 ARG+ 48 - HB3 ASP- 41 11.78 +/- 0.66 0.135% * 10.8763% (0.96 0.02 0.02) = 0.061% HG12 ILE 38 - HB3 ASP- 41 11.64 +/- 0.86 0.133% * 10.1072% (0.89 0.02 0.02) = 0.056% HB ILE 14 - QB PHE 62 9.29 +/- 0.58 0.517% * 1.5455% (0.14 0.02 0.02) = 0.033% HB3 PRO 25 - QB PHE 62 11.71 +/- 0.37 0.127% * 1.6447% (0.14 0.02 0.02) = 0.009% HB2 LYS+ 55 - HB3 ASP- 41 15.30 +/- 0.56 0.025% * 3.4784% (0.31 0.02 0.02) = 0.004% HB3 PRO 25 - HB3 ASP- 41 19.00 +/- 0.51 0.007% * 10.4034% (0.91 0.02 0.02) = 0.003% HB ILE 14 - HB3 ASP- 41 20.17 +/- 0.86 0.005% * 9.7758% (0.86 0.02 0.02) = 0.002% HB VAL 61 - HB3 ASP- 41 16.80 +/- 0.48 0.014% * 3.1335% (0.28 0.02 0.02) = 0.002% HG12 ILE 38 - QB PHE 62 15.41 +/- 0.57 0.023% * 1.5979% (0.14 0.02 0.02) = 0.002% QB GLU- 30 - HB3 ASP- 41 16.01 +/- 0.51 0.018% * 1.9737% (0.17 0.02 0.02) = 0.001% HB2 GLU- 23 - HB3 ASP- 41 18.56 +/- 0.36 0.008% * 4.2297% (0.37 0.02 0.02) = 0.001% QB GLU- 30 - QB PHE 62 14.39 +/- 0.23 0.035% * 0.3120% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 48 - QB PHE 62 21.83 +/- 0.34 0.003% * 1.7194% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2126 (0.99, 2.53, 43.11 ppm): 12 chemical-shift based assignments, quality = 0.271, support = 3.12, residual support = 18.4: QG2 THR 91 - HB3 ASP- 41 3.46 +/- 0.85 67.091% * 72.9618% (0.31 3.53 20.76) = 88.484% kept T QG2 THR 64 - QB PHE 62 4.06 +/- 0.24 30.742% * 20.6457% (0.12 2.55 7.31) = 11.473% T QG1 VAL 40 - HB3 ASP- 41 6.71 +/- 0.24 1.512% * 1.2940% (0.96 0.02 33.10) = 0.035% QD1 ILE 38 - HB3 ASP- 41 9.63 +/- 0.81 0.170% * 1.3379% (0.99 0.02 0.02) = 0.004% QG2 THR 64 - HB3 ASP- 41 11.00 +/- 0.32 0.080% * 1.0247% (0.76 0.02 0.02) = 0.001% QG2 ILE 85 - HB3 ASP- 41 11.10 +/- 0.50 0.078% * 0.6527% (0.48 0.02 0.02) = 0.001% T QG1 VAL 40 - QB PHE 62 9.12 +/- 0.28 0.246% * 0.2046% (0.15 0.02 0.02) = 0.001% HG LEU 76 - HB3 ASP- 41 14.47 +/- 0.40 0.016% * 1.2940% (0.96 0.02 0.02) = 0.000% HG LEU 76 - QB PHE 62 13.86 +/- 0.87 0.020% * 0.2046% (0.15 0.02 0.02) = 0.000% QD1 ILE 38 - QB PHE 62 13.95 +/- 0.52 0.019% * 0.2115% (0.16 0.02 0.02) = 0.000% QG2 THR 91 - QB PHE 62 13.92 +/- 0.36 0.019% * 0.0654% (0.05 0.02 0.02) = 0.000% QG2 ILE 85 - QB PHE 62 16.66 +/- 0.40 0.007% * 0.1032% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2127 (0.76, 2.53, 43.11 ppm): 6 chemical-shift based assignments, quality = 0.444, support = 3.09, residual support = 11.2: T QD1 LEU 43 - HB3 ASP- 41 3.68 +/- 0.12 99.617% * 98.0275% (0.44 3.09 11.20) = 99.999% kept QG2 VAL 71 - HB3 ASP- 41 13.12 +/- 0.30 0.050% * 1.3370% (0.94 0.02 0.02) = 0.001% QG2 VAL 71 - QB PHE 62 9.95 +/- 0.31 0.269% * 0.2114% (0.15 0.02 0.02) = 0.001% QG2 ILE 96 - HB3 ASP- 41 15.32 +/- 0.27 0.019% * 0.2797% (0.20 0.02 0.02) = 0.000% QD1 LEU 43 - QB PHE 62 14.87 +/- 0.63 0.024% * 0.1002% (0.07 0.02 0.02) = 0.000% QG2 ILE 96 - QB PHE 62 15.17 +/- 0.37 0.021% * 0.0442% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2128 (1.19, 5.37, 53.50 ppm): 7 chemical-shift based assignments, quality = 0.444, support = 7.36, residual support = 221.7: O T HB3 LEU 42 - HA LEU 42 2.28 +/- 0.06 99.899% * 97.4718% (0.44 7.36 221.68) = 99.999% kept QG2 THR 39 - HA LEU 42 7.81 +/- 0.93 0.079% * 0.5123% (0.86 0.02 0.02) = 0.000% QE MET 54 - HA LEU 42 9.91 +/- 0.28 0.015% * 0.5853% (0.98 0.02 0.02) = 0.000% QG1 VAL 65 - HA LEU 42 12.11 +/- 0.45 0.005% * 0.1823% (0.31 0.02 0.02) = 0.000% HG3 GLU- 23 - HA LEU 42 16.47 +/- 0.39 0.001% * 0.5123% (0.86 0.02 0.02) = 0.000% QG2 THR 4 - HA LEU 42 17.13 +/- 1.60 0.001% * 0.4933% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 56 - HA LEU 42 16.49 +/- 1.02 0.001% * 0.2428% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2129 (5.38, 2.62, 43.11 ppm): 2 chemical-shift based assignments, quality = 0.3, support = 1.37, residual support = 11.1: HA THR 91 - HB2 ASP- 41 4.21 +/- 0.85 70.013% * 32.9868% (0.56 2.57 20.76) = 53.472% kept HA LEU 42 - HB2 ASP- 41 5.03 +/- 0.21 29.987% * 67.0132% (0.52 5.61 42.98) = 46.528% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2130 (5.34, 2.53, 43.11 ppm): 4 chemical-shift based assignments, quality = 0.206, support = 4.39, residual support = 28.9: HA LEU 42 - HB3 ASP- 41 4.31 +/- 0.24 43.518% * 72.6448% (0.31 6.53 42.98) = 67.254% kept HA THR 91 - HB3 ASP- 41 4.13 +/- 0.51 56.406% * 27.2883% (0.28 2.72 20.76) = 32.746% HA LEU 42 - QB PHE 62 13.43 +/- 0.25 0.049% * 0.0352% (0.05 0.02 0.02) = 0.000% HA THR 91 - QB PHE 62 14.81 +/- 0.41 0.026% * 0.0317% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2132 (8.91, 5.10, 59.19 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 4.52, residual support = 33.1: O HN ASP- 41 - HA VAL 40 2.19 +/- 0.01 99.993% * 97.9792% (0.52 4.52 33.10) = 100.000% kept HN LEU 63 - HA VAL 40 11.72 +/- 0.33 0.004% * 0.5989% (0.71 0.02 0.02) = 0.000% HN VAL 65 - HA VAL 40 12.54 +/- 0.47 0.003% * 0.5989% (0.71 0.02 0.02) = 0.000% HN GLU- 16 - HA VAL 40 22.09 +/- 0.39 0.000% * 0.8230% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2133 (7.01, 0.98, 22.77 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 3.28, residual support = 3.96: QE PHE 32 - QG1 VAL 40 3.78 +/- 0.09 85.674% * 97.2693% (0.56 3.29 3.97) = 99.966% kept HE ARG+ 90 - QG1 VAL 40 5.29 +/- 0.60 13.961% * 0.1831% (0.17 0.02 0.02) = 0.031% HE3 TRP 67 - QG1 VAL 40 9.57 +/- 0.46 0.344% * 0.7593% (0.72 0.02 0.02) = 0.003% HZ2 TRP 50 - QG1 VAL 40 15.33 +/- 0.28 0.019% * 0.9892% (0.94 0.02 0.02) = 0.000% HD2 HIS 99 - QG1 VAL 40 24.13 +/- 1.10 0.001% * 0.7991% (0.76 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2134 (8.91, 0.98, 22.77 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 4.5, residual support = 33.1: HN ASP- 41 - QG1 VAL 40 4.12 +/- 0.18 98.259% * 97.9741% (0.52 4.50 33.10) = 99.989% kept HN LEU 63 - QG1 VAL 40 8.70 +/- 0.30 1.126% * 0.6004% (0.72 0.02 0.02) = 0.007% HN VAL 65 - QG1 VAL 40 9.68 +/- 0.34 0.601% * 0.6004% (0.72 0.02 0.02) = 0.004% HN GLU- 16 - QG1 VAL 40 18.07 +/- 0.37 0.014% * 0.8250% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2135 (9.14, 0.98, 22.77 ppm): 1 chemical-shift based assignment, quality = 0.175, support = 5.94, residual support = 76.9: HN VAL 40 - QG1 VAL 40 3.00 +/- 0.28 100.000% *100.0000% (0.17 5.94 76.89) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2136 (7.01, 0.84, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 0.741, residual support = 3.95: QE PHE 32 - QG2 VAL 40 3.82 +/- 0.21 93.346% * 81.9204% (0.31 0.74 3.97) = 99.639% kept HE3 TRP 67 - QG2 VAL 40 7.19 +/- 0.47 2.388% * 6.7488% (0.94 0.02 0.02) = 0.210% HE ARG+ 90 - QG2 VAL 40 6.72 +/- 0.77 4.200% * 2.6776% (0.37 0.02 0.02) = 0.147% HZ2 TRP 50 - QG2 VAL 40 12.98 +/- 0.32 0.063% * 5.1806% (0.72 0.02 0.02) = 0.004% HD2 HIS 99 - QG2 VAL 40 22.15 +/- 1.17 0.003% * 3.4726% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2137 (7.14, 0.84, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.762, support = 0.75, residual support = 1.29: QD PHE 92 - QG2 VAL 40 3.50 +/- 0.56 98.230% * 92.4423% (0.76 0.75 1.29) = 99.962% kept HN PHE 32 - QG2 VAL 40 8.10 +/- 0.21 0.857% * 2.7980% (0.87 0.02 3.97) = 0.026% HZ2 TRP 67 - QG2 VAL 40 10.60 +/- 0.45 0.156% * 3.0513% (0.94 0.02 0.02) = 0.005% HD1 TRP 50 - QG2 VAL 40 9.90 +/- 0.24 0.245% * 1.2106% (0.37 0.02 0.02) = 0.003% QD PHE 28 - QG2 VAL 40 9.03 +/- 1.04 0.513% * 0.4977% (0.15 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.94, 0.84, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 5.52, residual support = 33.1: HN ASP- 41 - QG2 VAL 40 3.00 +/- 0.33 99.619% * 99.6351% (0.83 5.52 33.10) = 99.999% kept HN VAL 65 - QG2 VAL 40 7.89 +/- 0.31 0.377% * 0.2794% (0.65 0.02 0.02) = 0.001% HN GLU- 16 - QG2 VAL 40 16.15 +/- 0.36 0.005% * 0.0855% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2139 (9.13, 0.84, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 5.75, residual support = 76.9: HN VAL 40 - QG2 VAL 40 3.49 +/- 0.48 99.977% * 99.7941% (0.37 5.75 76.89) = 100.000% kept HN GLU- 59 - QG2 VAL 40 14.69 +/- 0.27 0.023% * 0.2059% (0.22 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2140 (9.64, 0.84, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 1.06, residual support = 1.53: HN VAL 52 - QG2 VAL 40 3.45 +/- 0.22 99.800% * 99.3609% (1.00 1.06 1.53) = 99.999% kept HN ILE 85 - QG2 VAL 40 9.90 +/- 0.79 0.200% * 0.6391% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2141 (8.95, 5.75, 53.30 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 4.58, residual support = 30.2: O HN ASP- 41 - HA ASP- 41 2.86 +/- 0.01 99.962% * 99.7112% (0.55 4.58 30.18) = 100.000% kept HN VAL 65 - HA ASP- 41 10.71 +/- 0.46 0.038% * 0.2888% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2142 (9.59, 5.75, 53.30 ppm): 4 chemical-shift based assignments, quality = 0.439, support = 5.37, residual support = 43.0: O HN LEU 42 - HA ASP- 41 2.35 +/- 0.11 99.937% * 98.8372% (0.44 5.37 42.98) = 100.000% kept HN TYR 93 - HA ASP- 41 8.37 +/- 0.20 0.049% * 0.3378% (0.40 0.02 0.02) = 0.000% HN TYR 86 - HA ASP- 41 12.81 +/- 0.91 0.004% * 0.5966% (0.71 0.02 0.02) = 0.000% HN ILE 85 - HA ASP- 41 11.14 +/- 0.35 0.009% * 0.2284% (0.27 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2143 (8.92, 2.62, 43.11 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 4.7, residual support = 30.2: O HN ASP- 41 - HB2 ASP- 41 3.25 +/- 0.58 99.922% * 98.7314% (0.76 4.70 30.18) = 100.000% kept HN VAL 65 - HB2 ASP- 41 13.15 +/- 0.75 0.047% * 0.5077% (0.91 0.02 0.02) = 0.000% HN LEU 63 - HB2 ASP- 41 13.90 +/- 0.48 0.029% * 0.2677% (0.48 0.02 0.02) = 0.000% HN GLU- 16 - HB2 ASP- 41 22.69 +/- 0.74 0.002% * 0.4932% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2144 (9.57, 2.62, 43.11 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 6.16, residual support = 43.0: HN LEU 42 - HB2 ASP- 41 3.83 +/- 0.68 98.761% * 99.6668% (0.89 6.16 42.98) = 99.996% kept HN TYR 93 - HB2 ASP- 41 8.59 +/- 0.30 1.239% * 0.3332% (0.91 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2145 (6.90, 2.53, 43.11 ppm): 2 chemical-shift based assignments, quality = 0.145, support = 2.64, residual support = 23.8: O QD PHE 62 - QB PHE 62 2.15 +/- 0.00 99.999% * 95.4350% (0.14 2.64 23.75) = 100.000% kept QD PHE 62 - HB3 ASP- 41 16.02 +/- 0.42 0.001% * 4.5650% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2146 (8.91, 2.53, 43.11 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 3.42, residual support = 21.7: O HN ASP- 41 - HB3 ASP- 41 3.44 +/- 0.29 38.170% * 78.9803% (0.52 4.75 30.18) = 71.889% kept HN LEU 63 - QB PHE 62 3.15 +/- 0.13 61.245% * 19.2476% (0.11 5.31 20.44) = 28.110% HN VAL 65 - QB PHE 62 7.09 +/- 0.49 0.511% * 0.0725% (0.11 0.02 0.02) = 0.001% HN VAL 65 - HB3 ASP- 41 13.41 +/- 0.55 0.011% * 0.4586% (0.72 0.02 0.02) = 0.000% HN GLU- 16 - QB PHE 62 10.77 +/- 0.51 0.041% * 0.0996% (0.16 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASP- 41 13.95 +/- 0.38 0.008% * 0.4586% (0.72 0.02 0.02) = 0.000% HN ASP- 41 - QB PHE 62 12.98 +/- 0.34 0.013% * 0.0525% (0.08 0.02 0.02) = 0.000% HN GLU- 16 - HB3 ASP- 41 22.39 +/- 0.42 0.000% * 0.6302% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2147 (9.58, 2.53, 43.11 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 7.47, residual support = 43.0: HN LEU 42 - HB3 ASP- 41 3.42 +/- 0.40 99.031% * 99.5748% (0.91 7.47 42.98) = 99.998% kept HN TYR 93 - HB3 ASP- 41 7.95 +/- 0.27 0.809% * 0.2588% (0.89 0.02 0.02) = 0.002% HN TYR 86 - HB3 ASP- 41 11.73 +/- 1.07 0.084% * 0.0720% (0.25 0.02 0.02) = 0.000% HN LEU 42 - QB PHE 62 12.72 +/- 0.32 0.047% * 0.0421% (0.14 0.02 0.02) = 0.000% HN TYR 93 - QB PHE 62 14.39 +/- 0.26 0.022% * 0.0409% (0.14 0.02 0.02) = 0.000% HN TYR 86 - QB PHE 62 18.09 +/- 0.70 0.006% * 0.0114% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2148 (9.31, 5.37, 53.50 ppm): 1 chemical-shift based assignment, quality = 0.306, support = 8.11, residual support = 73.3: O HN LEU 43 - HA LEU 42 2.18 +/- 0.00 100.000% *100.0000% (0.31 8.11 73.31) = 100.000% kept Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2149 (9.57, 5.37, 53.50 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 9.43, residual support = 221.6: O HN LEU 42 - HA LEU 42 2.92 +/- 0.01 90.948% * 99.7880% (0.99 9.43 221.68) = 99.979% kept HN TYR 93 - HA LEU 42 4.31 +/- 0.14 9.052% * 0.2120% (0.99 0.02 27.04) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2150 (0.61, 5.37, 53.50 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 7.38, residual support = 221.7: T QD1 LEU 42 - HA LEU 42 3.91 +/- 0.15 98.469% * 99.3743% (0.89 7.38 221.68) = 99.996% kept QD1 ILE 96 - HA LEU 42 8.98 +/- 0.59 0.710% * 0.2507% (0.83 0.02 0.02) = 0.002% QG2 ILE 24 - HA LEU 42 9.62 +/- 0.28 0.461% * 0.3002% (0.99 0.02 0.02) = 0.001% HB2 LEU 22 - HA LEU 42 10.06 +/- 0.43 0.360% * 0.0748% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2152 (0.65, 5.37, 53.50 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 6.68, residual support = 221.7: T QD2 LEU 42 - HA LEU 42 2.92 +/- 0.44 99.918% * 99.7907% (0.91 6.68 221.68) = 100.000% kept HB2 LEU 22 - HA LEU 42 10.06 +/- 0.43 0.082% * 0.2093% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2153 (1.20, 2.19, 42.50 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 221.7: O T HB3 LEU 42 - HB2 LEU 42 1.75 +/- 0.00 99.978% * 98.6489% (0.91 6.00 221.68) = 100.000% kept QE MET 54 - HB2 LEU 42 9.17 +/- 0.42 0.005% * 0.2722% (0.76 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LEU 42 8.68 +/- 0.85 0.008% * 0.1337% (0.37 0.02 0.02) = 0.000% QG1 VAL 65 - HB2 LEU 42 9.80 +/- 0.42 0.003% * 0.2852% (0.79 0.02 0.02) = 0.000% HB3 LEU 82 - HB2 LEU 42 9.39 +/- 0.59 0.005% * 0.0550% (0.15 0.02 0.02) = 0.000% HG3 GLU- 23 - HB2 LEU 42 15.06 +/- 0.40 0.000% * 0.3370% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 56 - HB2 LEU 42 16.62 +/- 0.66 0.000% * 0.1465% (0.41 0.02 0.02) = 0.000% QG2 THR 4 - HB2 LEU 42 18.86 +/- 1.77 0.000% * 0.1215% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2154 (0.65, 2.19, 42.50 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 5.4, residual support = 221.7: O T QD2 LEU 42 - HB2 LEU 42 3.02 +/- 0.12 99.677% * 99.7410% (0.91 5.40 221.68) = 99.999% kept HB2 LEU 22 - HB2 LEU 42 7.94 +/- 0.44 0.323% * 0.2590% (0.64 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2155 (0.22, 2.19, 42.50 ppm): 2 chemical-shift based assignments, quality = 0.407, support = 3.75, residual support = 46.2: T QG2 VAL 94 - HB2 LEU 42 4.33 +/- 0.28 87.375% * 99.5594% (0.41 3.75 46.25) = 99.936% kept QD1 LEU 22 - HB2 LEU 42 6.31 +/- 0.90 12.625% * 0.4406% (0.34 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2156 (0.60, 2.19, 42.50 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 5.6, residual support = 221.7: O T QD1 LEU 42 - HB2 LEU 42 2.06 +/- 0.06 99.971% * 99.2109% (0.68 5.60 221.68) = 100.000% kept QG2 ILE 24 - HB2 LEU 42 9.35 +/- 0.36 0.012% * 0.4762% (0.91 0.02 0.02) = 0.000% QD1 ILE 96 - HB2 LEU 42 8.87 +/- 0.54 0.017% * 0.3129% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2157 (0.22, 1.21, 42.50 ppm): 2 chemical-shift based assignments, quality = 0.41, support = 4.61, residual support = 46.2: T QG2 VAL 94 - HB3 LEU 42 3.99 +/- 0.45 85.923% * 99.6418% (0.41 4.62 46.25) = 99.941% kept QD1 LEU 22 - HB3 LEU 42 5.78 +/- 0.80 14.077% * 0.3582% (0.34 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2158 (0.65, 1.21, 42.50 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 5.39, residual support = 221.7: O T QD2 LEU 42 - HB3 LEU 42 2.12 +/- 0.26 99.948% * 99.7407% (0.92 5.39 221.68) = 100.000% kept HB2 LEU 22 - HB3 LEU 42 7.88 +/- 0.47 0.052% * 0.2593% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2159 (0.60, 1.21, 42.50 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.6, residual support = 221.7: O T QD1 LEU 42 - HB3 LEU 42 2.94 +/- 0.13 99.613% * 99.2109% (0.69 5.60 221.68) = 99.998% kept QG2 ILE 24 - HB3 LEU 42 8.41 +/- 0.42 0.199% * 0.4762% (0.92 0.02 0.02) = 0.001% QD1 ILE 96 - HB3 LEU 42 8.53 +/- 0.64 0.188% * 0.3129% (0.61 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2160 (1.78, 1.21, 42.50 ppm): 10 chemical-shift based assignments, quality = 0.41, support = 5.31, residual support = 221.7: O T HG LEU 42 - HB3 LEU 42 2.76 +/- 0.25 99.703% * 95.2848% (0.41 5.31 221.68) = 99.998% kept T HG LEU 82 - HB3 LEU 42 10.29 +/- 0.46 0.045% * 0.8419% (0.96 0.02 0.02) = 0.000% T HG2 ARG+ 53 - HB3 LEU 42 8.91 +/- 0.92 0.115% * 0.3274% (0.37 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HB3 LEU 42 10.14 +/- 0.77 0.046% * 0.7286% (0.83 0.02 0.02) = 0.000% HB ILE 95 - HB3 LEU 42 10.18 +/- 0.43 0.048% * 0.2976% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB3 LEU 42 13.71 +/- 0.74 0.007% * 0.8053% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 17 - HB3 LEU 42 13.77 +/- 1.34 0.008% * 0.7286% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 LEU 42 13.58 +/- 0.57 0.008% * 0.6985% (0.80 0.02 0.02) = 0.000% HB VAL 61 - HB3 LEU 42 13.18 +/- 0.70 0.009% * 0.1528% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 LEU 42 13.13 +/- 0.56 0.010% * 0.1346% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2161 (2.19, 1.21, 42.50 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 6.0, residual support = 221.7: O T HB2 LEU 42 - HB3 LEU 42 1.75 +/- 0.00 99.936% * 98.3082% (0.96 6.00 221.68) = 100.000% kept HB2 PHE 84 - HB3 LEU 42 6.38 +/- 0.89 0.060% * 0.0847% (0.25 0.02 0.02) = 0.000% QB GLU- 68 - HB3 LEU 42 10.07 +/- 0.26 0.003% * 0.3328% (0.98 0.02 0.02) = 0.000% QG GLU- 6 - HB3 LEU 42 13.62 +/- 0.72 0.000% * 0.3366% (0.99 0.02 0.02) = 0.000% QG GLU- 77 - HB3 LEU 42 14.63 +/- 0.61 0.000% * 0.2836% (0.83 0.02 0.02) = 0.000% HB2 GLU- 77 - HB3 LEU 42 17.24 +/- 0.50 0.000% * 0.3328% (0.98 0.02 0.02) = 0.000% HB2 MET 101 - HB3 LEU 42 19.79 +/- 1.55 0.000% * 0.3212% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2162 (5.36, 2.19, 42.50 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 7.36, residual support = 221.7: O T HA LEU 42 - HB2 LEU 42 2.96 +/- 0.03 99.372% * 99.7333% (0.97 7.36 221.68) = 99.998% kept HA THR 91 - HB2 LEU 42 6.96 +/- 0.41 0.628% * 0.2667% (0.96 0.02 5.47) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2163 (0.40, 0.61, 26.33 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 1.48, residual support = 4.34: T QD1 LEU 76 - QD1 LEU 42 3.62 +/- 0.20 93.105% * 98.9790% (1.00 1.49 4.34) = 99.924% kept T QD2 LEU 76 - QD1 LEU 42 5.59 +/- 0.23 6.895% * 1.0210% (0.76 0.02 4.34) = 0.076% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2164 (0.25, 0.61, 26.33 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 3.96, residual support = 46.2: T QG2 VAL 94 - QD1 LEU 42 2.13 +/- 0.33 95.881% * 99.4410% (0.69 3.96 46.25) = 99.976% kept QD1 LEU 22 - QD1 LEU 42 4.94 +/- 0.95 4.119% * 0.5590% (0.76 0.02 0.02) = 0.024% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2165 (0.84, 0.61, 26.33 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 5.91, residual support = 73.2: QD2 LEU 43 - QD1 LEU 42 4.40 +/- 0.31 71.021% * 99.2582% (0.89 5.91 73.31) = 99.864% kept QG2 VAL 40 - QD1 LEU 42 5.55 +/- 0.46 20.910% * 0.3743% (1.00 0.02 2.00) = 0.111% QD1 ILE 95 - QD1 LEU 42 6.37 +/- 0.28 7.795% * 0.2270% (0.61 0.02 0.02) = 0.025% QD1 ILE 14 - QD1 LEU 42 11.08 +/- 0.18 0.274% * 0.1405% (0.37 0.02 0.02) = 0.001% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2166 (0.95, 0.61, 26.33 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.31, residual support = 15.0: T QG2 VAL 52 - QD1 LEU 42 1.94 +/- 0.16 99.458% * 97.7944% (0.89 4.31 15.02) = 99.997% kept QD2 LEU 82 - QD1 LEU 42 4.84 +/- 0.27 0.494% * 0.5053% (1.00 0.02 0.02) = 0.003% HB3 ARG+ 48 - QD1 LEU 42 8.76 +/- 0.65 0.015% * 0.4230% (0.83 0.02 0.02) = 0.000% QG2 ILE 14 - QD1 LEU 42 10.44 +/- 0.30 0.005% * 0.4964% (0.98 0.02 0.02) = 0.000% QG2 THR 64 - QD1 LEU 42 8.03 +/- 0.37 0.020% * 0.0887% (0.17 0.02 0.02) = 0.000% QG2 ILE 85 - QD1 LEU 42 9.74 +/- 0.27 0.007% * 0.1901% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 56 - QD1 LEU 42 13.43 +/- 1.05 0.001% * 0.5020% (0.99 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2167 (1.06, 0.61, 26.33 ppm): 3 chemical-shift based assignments, quality = 0.799, support = 1.5, residual support = 15.0: T QG1 VAL 52 - QD1 LEU 42 3.41 +/- 0.36 99.835% * 97.7834% (0.80 1.50 15.02) = 99.998% kept HG13 ILE 85 - QD1 LEU 42 10.54 +/- 0.38 0.140% * 1.3600% (0.83 0.02 0.02) = 0.002% HG2 LYS+ 56 - QD1 LEU 42 13.97 +/- 1.02 0.025% * 0.8566% (0.52 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2168 (1.20, 0.61, 26.33 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 5.6, residual support = 221.7: O T HB3 LEU 42 - QD1 LEU 42 2.94 +/- 0.13 99.424% * 98.0216% (0.72 5.60 221.68) = 99.998% kept QE MET 54 - QD1 LEU 42 8.73 +/- 0.45 0.156% * 0.4561% (0.94 0.02 0.02) = 0.001% QG1 VAL 65 - QD1 LEU 42 8.13 +/- 0.24 0.231% * 0.2730% (0.56 0.02 0.02) = 0.001% QG2 THR 39 - QD1 LEU 42 8.89 +/- 0.79 0.152% * 0.2925% (0.61 0.02 0.02) = 0.000% HG3 GLU- 23 - QD1 LEU 42 12.41 +/- 0.56 0.018% * 0.4811% (1.00 0.02 0.02) = 0.000% QG2 THR 4 - QD1 LEU 42 16.77 +/- 1.52 0.004% * 0.2730% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 56 - QD1 LEU 42 14.29 +/- 1.20 0.009% * 0.0954% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 56 - QD1 LEU 42 14.86 +/- 0.67 0.006% * 0.1073% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2169 (1.78, 0.61, 26.33 ppm): 8 chemical-shift based assignments, quality = 0.685, support = 5.29, residual support = 221.7: O T HG LEU 42 - QD1 LEU 42 2.11 +/- 0.01 99.856% * 97.6712% (0.69 5.29 221.68) = 100.000% kept T HG LEU 82 - QD1 LEU 42 7.56 +/- 0.25 0.048% * 0.4105% (0.76 0.02 0.02) = 0.000% T HG2 ARG+ 53 - QD1 LEU 42 8.12 +/- 0.37 0.032% * 0.3475% (0.65 0.02 0.02) = 0.000% HG3 ARG+ 53 - QD1 LEU 42 8.97 +/- 0.36 0.017% * 0.3041% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 17 - QD1 LEU 42 10.47 +/- 0.98 0.008% * 0.5324% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 LEU 42 9.41 +/- 0.58 0.014% * 0.2826% (0.52 0.02 0.02) = 0.000% HB ILE 95 - QD1 LEU 42 8.72 +/- 0.35 0.021% * 0.0829% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD1 LEU 42 11.92 +/- 0.73 0.003% * 0.3690% (0.69 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2170 (1.78, 2.19, 42.50 ppm): 10 chemical-shift based assignments, quality = 0.407, support = 5.31, residual support = 221.7: O HG LEU 42 - HB2 LEU 42 2.79 +/- 0.10 99.619% * 95.2847% (0.41 5.31 221.68) = 99.998% kept HG2 ARG+ 53 - HB2 LEU 42 8.05 +/- 0.77 0.196% * 0.3274% (0.37 0.02 0.02) = 0.001% HG3 ARG+ 53 - HB2 LEU 42 9.20 +/- 0.68 0.082% * 0.7286% (0.83 0.02 0.02) = 0.001% HG LEU 82 - HB2 LEU 42 10.93 +/- 0.41 0.029% * 0.8419% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 42 12.47 +/- 0.64 0.013% * 0.6985% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB2 LEU 42 13.12 +/- 0.72 0.010% * 0.8053% (0.91 0.02 0.02) = 0.000% HB ILE 95 - HB2 LEU 42 11.37 +/- 0.34 0.023% * 0.2976% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 17 - HB2 LEU 42 13.70 +/- 1.29 0.008% * 0.7286% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB2 LEU 42 12.74 +/- 0.49 0.012% * 0.1346% (0.15 0.02 0.02) = 0.000% HB VAL 61 - HB2 LEU 42 13.80 +/- 0.57 0.007% * 0.1528% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2171 (2.01, 0.61, 26.33 ppm): 8 chemical-shift based assignments, quality = 0.895, support = 1.5, residual support = 15.0: T HB VAL 52 - QD1 LEU 42 3.78 +/- 0.26 97.418% * 93.3950% (0.89 1.50 15.02) = 99.972% kept HG3 MET 54 - QD1 LEU 42 8.32 +/- 0.67 1.032% * 1.2044% (0.87 0.02 0.02) = 0.014% HB2 ARG+ 53 - QD1 LEU 42 8.89 +/- 0.47 0.598% * 1.3762% (0.99 0.02 0.02) = 0.009% HB2 LYS+ 20 - QD1 LEU 42 8.85 +/- 0.57 0.658% * 0.3462% (0.25 0.02 0.02) = 0.003% HG2 PRO 33 - QD1 LEU 42 11.95 +/- 0.54 0.103% * 1.3610% (0.98 0.02 0.02) = 0.002% QG PRO 12 - QD1 LEU 42 11.34 +/- 0.25 0.141% * 0.5211% (0.37 0.02 0.02) = 0.001% HB ILE 38 - QD1 LEU 42 13.59 +/- 0.47 0.048% * 0.9538% (0.69 0.02 0.02) = 0.001% HB3 MET 1 - QD1 LEU 42 22.51 +/- 1.99 0.003% * 0.8422% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2172 (2.17, 0.61, 26.33 ppm): 9 chemical-shift based assignments, quality = 0.565, support = 5.6, residual support = 221.7: O T HB2 LEU 42 - QD1 LEU 42 2.06 +/- 0.06 99.683% * 97.7667% (0.56 5.60 221.68) = 99.999% kept HB2 LEU 82 - QD1 LEU 42 6.29 +/- 0.50 0.139% * 0.3990% (0.65 0.02 0.02) = 0.001% QB GLU- 68 - QD1 LEU 42 6.49 +/- 0.18 0.107% * 0.3245% (0.52 0.02 0.02) = 0.000% HB2 PHE 84 - QD1 LEU 42 7.31 +/- 0.61 0.058% * 0.5835% (0.94 0.02 0.02) = 0.000% QG GLU- 77 - QD1 LEU 42 10.06 +/- 0.55 0.008% * 0.0952% (0.15 0.02 0.02) = 0.000% HB2 GLU- 77 - QD1 LEU 42 12.14 +/- 0.27 0.002% * 0.1904% (0.31 0.02 0.02) = 0.000% QG GLU- 6 - QD1 LEU 42 13.45 +/- 0.61 0.001% * 0.2104% (0.34 0.02 0.02) = 0.000% HB2 MET 101 - QD1 LEU 42 14.51 +/- 1.38 0.001% * 0.1538% (0.25 0.02 0.02) = 0.000% HB2 GLU- 59 - QD1 LEU 42 18.63 +/- 0.57 0.000% * 0.2765% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2173 (2.36, 0.61, 26.33 ppm): 5 chemical-shift based assignments, quality = 0.758, support = 0.0182, residual support = 0.0182: HG3 GLU- 68 - QD1 LEU 42 7.57 +/- 0.21 85.280% * 26.5518% (0.83 0.02 0.02) = 91.002% kept HE3 LYS+ 56 - QD1 LEU 42 13.38 +/- 0.68 3.038% * 25.4541% (0.80 0.02 0.02) = 3.108% QG PRO 35 - QD1 LEU 42 13.85 +/- 0.50 2.378% * 31.1588% (0.98 0.02 0.02) = 2.978% HB3 ASP- 89 - QD1 LEU 42 12.81 +/- 0.59 3.819% * 11.9305% (0.37 0.02 0.02) = 1.831% HB2 GLN 8 - QD1 LEU 42 12.08 +/- 0.65 5.486% * 4.9048% (0.15 0.02 0.02) = 1.081% Distance limit 5.50 A violated in 20 structures by 2.07 A, eliminated. Peak unassigned. Peak 2174 (0.25, 0.65, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 6.5, residual support = 46.2: QG2 VAL 94 - QD2 LEU 42 1.65 +/- 0.08 99.231% * 99.6794% (0.92 6.50 46.25) = 99.998% kept QD1 LEU 22 - QD2 LEU 42 4.49 +/- 1.08 0.769% * 0.3206% (0.96 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2175 (0.40, 0.65, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.943, support = 1.48, residual support = 4.34: QD1 LEU 76 - QD2 LEU 42 3.98 +/- 0.22 87.481% * 99.2571% (0.94 1.49 4.34) = 99.893% kept QD2 LEU 76 - QD2 LEU 42 5.51 +/- 0.22 12.519% * 0.7429% (0.52 0.02 4.34) = 0.107% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 2176 (0.95, 0.65, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.682, support = 2.17, residual support = 14.9: QG2 VAL 52 - QD2 LEU 42 3.70 +/- 0.14 66.525% * 94.0897% (0.69 2.18 15.02) = 99.475% kept QD2 LEU 82 - QD2 LEU 42 4.35 +/- 0.45 27.470% * 1.1266% (0.89 0.02 0.02) = 0.492% QG2 ILE 85 - QD2 LEU 42 7.70 +/- 0.37 0.941% * 0.7619% (0.61 0.02 0.02) = 0.011% HG LEU 76 - QD2 LEU 42 6.29 +/- 0.53 3.308% * 0.1938% (0.15 0.02 4.34) = 0.010% HB3 ARG+ 48 - QD2 LEU 42 9.83 +/- 0.90 0.282% * 0.7619% (0.61 0.02 0.02) = 0.003% QG1 VAL 40 - QD2 LEU 42 7.46 +/- 0.40 1.016% * 0.1938% (0.15 0.02 2.00) = 0.003% QG2 ILE 14 - QD2 LEU 42 10.75 +/- 0.57 0.113% * 1.2313% (0.98 0.02 0.02) = 0.002% QG2 THR 64 - QD2 LEU 42 9.04 +/- 0.45 0.313% * 0.4285% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 56 - QD2 LEU 42 13.43 +/- 1.10 0.032% * 1.2123% (0.96 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2177 (1.19, 0.65, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 5.39, residual support = 221.7: O T HB3 LEU 42 - QD2 LEU 42 2.12 +/- 0.26 99.918% * 96.5788% (0.45 5.39 221.68) = 99.999% kept QG2 THR 39 - QD2 LEU 42 8.74 +/- 0.81 0.035% * 0.6932% (0.87 0.02 0.02) = 0.000% QE MET 54 - QD2 LEU 42 8.53 +/- 0.49 0.029% * 0.7921% (0.99 0.02 0.02) = 0.000% QG1 VAL 65 - QD2 LEU 42 9.92 +/- 0.29 0.012% * 0.2467% (0.31 0.02 0.02) = 0.000% HG3 GLU- 23 - QD2 LEU 42 11.96 +/- 0.91 0.003% * 0.6932% (0.87 0.02 0.02) = 0.000% QG2 THR 4 - QD2 LEU 42 14.96 +/- 1.58 0.002% * 0.6675% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 56 - QD2 LEU 42 14.16 +/- 1.16 0.001% * 0.3285% (0.41 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2178 (1.78, 0.65, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.41, support = 4.72, residual support = 221.7: O HG LEU 42 - QD2 LEU 42 2.10 +/- 0.01 99.760% * 94.7181% (0.41 4.72 221.68) = 99.998% kept HG LEU 82 - QD2 LEU 42 6.77 +/- 0.49 0.099% * 0.9430% (0.96 0.02 0.02) = 0.001% HB ILE 95 - QD2 LEU 42 6.66 +/- 0.33 0.102% * 0.3333% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 53 - QD2 LEU 42 10.29 +/- 0.29 0.007% * 0.8162% (0.83 0.02 0.02) = 0.000% HG2 ARG+ 53 - QD2 LEU 42 9.31 +/- 0.42 0.014% * 0.3667% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 17 - QD2 LEU 42 10.97 +/- 1.13 0.006% * 0.8162% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD2 LEU 42 11.34 +/- 0.63 0.004% * 0.7825% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD2 LEU 42 13.00 +/- 0.64 0.002% * 0.9020% (0.92 0.02 0.02) = 0.000% HB VAL 61 - QD2 LEU 42 11.68 +/- 0.71 0.004% * 0.1711% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 55 - QD2 LEU 42 12.22 +/- 0.74 0.003% * 0.1508% (0.15 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2179 (2.18, 0.65, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.833, support = 5.39, residual support = 221.6: O T HB2 LEU 42 - QD2 LEU 42 3.02 +/- 0.12 87.754% * 98.2026% (0.83 5.40 221.68) = 99.964% kept HB2 PHE 84 - QD2 LEU 42 4.92 +/- 0.80 6.921% * 0.3164% (0.72 0.02 0.02) = 0.025% HB2 LEU 82 - QD2 LEU 42 5.00 +/- 0.56 5.020% * 0.1635% (0.37 0.02 0.02) = 0.010% QB GLU- 68 - QD2 LEU 42 8.36 +/- 0.35 0.198% * 0.3489% (0.80 0.02 0.02) = 0.001% QG GLU- 6 - QD2 LEU 42 11.26 +/- 0.65 0.036% * 0.2643% (0.61 0.02 0.02) = 0.000% QG GLU- 77 - QD2 LEU 42 10.82 +/- 0.47 0.044% * 0.1486% (0.34 0.02 0.02) = 0.000% HB2 GLU- 77 - QD2 LEU 42 12.67 +/- 0.28 0.016% * 0.2467% (0.56 0.02 0.02) = 0.000% HB2 MET 101 - QD2 LEU 42 14.49 +/- 1.20 0.009% * 0.2121% (0.49 0.02 0.02) = 0.000% HB2 GLU- 59 - QD2 LEU 42 18.02 +/- 0.76 0.002% * 0.0970% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2180 (2.78, 0.65, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 6.15, residual support = 83.0: HB3 PHE 92 - QD2 LEU 42 2.16 +/- 0.28 98.948% * 98.2781% (0.45 6.15 82.97) = 99.997% kept HB3 TYR 93 - QD2 LEU 42 4.89 +/- 0.37 0.969% * 0.1983% (0.28 0.02 27.04) = 0.002% HB2 ASP- 73 - QD2 LEU 42 7.91 +/- 0.34 0.056% * 0.7068% (0.99 0.02 0.02) = 0.000% HB2 TYR 81 - QD2 LEU 42 9.61 +/- 0.38 0.016% * 0.6186% (0.87 0.02 0.02) = 0.000% HB3 PHE 28 - QD2 LEU 42 10.39 +/- 0.63 0.010% * 0.1983% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2181 (3.06, 0.65, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 6.22, residual support = 83.0: HB2 PHE 92 - QD2 LEU 42 3.21 +/- 0.32 99.657% * 99.5319% (0.87 6.22 82.97) = 99.999% kept QB PHE 32 - QD2 LEU 42 10.53 +/- 0.56 0.093% * 0.3656% (0.99 0.02 0.02) = 0.000% HB2 PHE 9 - QD2 LEU 42 8.85 +/- 0.58 0.251% * 0.1025% (0.28 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 2182 (5.36, 0.65, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 6.68, residual support = 221.7: T HA LEU 42 - QD2 LEU 42 2.92 +/- 0.44 99.051% * 99.7061% (0.98 6.68 221.68) = 99.997% kept HA THR 91 - QD2 LEU 42 6.55 +/- 0.20 0.949% * 0.2939% (0.96 0.02 5.47) = 0.003% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2183 (3.08, 0.61, 26.33 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 4.11, residual support = 82.7: HB2 PHE 92 - QD1 LEU 42 4.63 +/- 0.32 18.511% * 99.2239% (0.94 4.12 82.97) = 99.650% kept HB3 TRP 67 - QD1 LEU 42 3.51 +/- 0.63 81.280% * 0.0785% (0.15 0.02 18.02) = 0.346% HB2 PHE 9 - QD1 LEU 42 10.87 +/- 0.37 0.120% * 0.3889% (0.76 0.02 0.02) = 0.003% QB PHE 32 - QD1 LEU 42 11.32 +/- 0.53 0.088% * 0.3087% (0.61 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2184 (3.38, 0.61, 26.33 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 0.02, residual support = 0.02: QD ARG+ 53 - QD1 LEU 42 8.79 +/- 0.32 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 2185 (5.37, 0.61, 26.33 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 7.38, residual support = 221.7: T HA LEU 42 - QD1 LEU 42 3.91 +/- 0.15 98.208% * 99.7256% (0.96 7.38 221.68) = 99.995% kept HA THR 91 - QD1 LEU 42 7.67 +/- 0.29 1.792% * 0.2744% (0.98 0.02 5.47) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2186 (5.47, 0.61, 26.33 ppm): 1 chemical-shift based assignment, quality = 0.565, support = 0.02, residual support = 0.02: HA TYR 86 - QD1 LEU 42 10.35 +/- 0.55 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.85 A, eliminated. Peak unassigned. Peak 2187 (0.82, 5.62, 54.04 ppm): 4 chemical-shift based assignments, quality = 0.198, support = 6.92, residual support = 195.4: T QD2 LEU 43 - HA LEU 43 2.48 +/- 0.17 99.929% * 97.2517% (0.20 6.92 195.44) = 100.000% kept QG2 VAL 40 - HA LEU 43 8.47 +/- 0.30 0.066% * 0.5839% (0.41 0.02 0.02) = 0.000% HG13 ILE 24 - HA LEU 43 13.78 +/- 0.42 0.004% * 0.7472% (0.53 0.02 0.02) = 0.000% QD1 ILE 14 - HA LEU 43 17.21 +/- 0.46 0.001% * 1.4171% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2189 (8.54, 1.80, 28.27 ppm): 9 chemical-shift based assignments, quality = 0.135, support = 3.88, residual support = 46.2: HN VAL 94 - HG LEU 42 4.11 +/- 0.59 96.401% * 90.8187% (0.14 3.88 46.25) = 99.961% kept HN ASP- 73 - HG LEU 42 9.25 +/- 0.53 0.862% * 2.3753% (0.69 0.02 0.02) = 0.023% HN PHE 9 - HG LEU 42 10.56 +/- 0.63 0.588% * 1.8193% (0.52 0.02 0.02) = 0.012% HN ASP- 73 - HG2 ARG+ 53 15.78 +/- 0.52 0.038% * 2.3806% (0.69 0.02 0.02) = 0.001% HN PHE 9 - HG LEU 82 10.22 +/- 0.22 0.579% * 0.1224% (0.04 0.02 1.46) = 0.001% HN PHE 9 - HG2 ARG+ 53 16.79 +/- 0.54 0.029% * 1.8234% (0.53 0.02 0.02) = 0.001% HN ASP- 73 - HG LEU 82 11.33 +/- 0.24 0.313% * 0.1598% (0.05 0.02 0.02) = 0.001% HN VAL 94 - HG2 ARG+ 53 14.10 +/- 0.72 0.080% * 0.4690% (0.14 0.02 0.02) = 0.000% HN VAL 94 - HG LEU 82 9.37 +/- 0.35 1.110% * 0.0315% (0.01 0.02 5.38) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 2190 (8.08, 1.80, 28.27 ppm): 12 chemical-shift based assignments, quality = 0.606, support = 5.06, residual support = 23.0: HN MET 54 - HG2 ARG+ 53 4.38 +/- 0.38 96.896% * 96.5760% (0.61 5.06 23.01) = 99.987% kept HN LEU 22 - HG LEU 42 10.32 +/- 0.86 0.687% * 0.6281% (1.00 0.02 0.02) = 0.005% HN LEU 22 - HG2 ARG+ 53 10.44 +/- 0.70 0.625% * 0.6295% (1.00 0.02 0.02) = 0.004% HN MET 54 - HG LEU 42 10.67 +/- 0.80 0.520% * 0.3810% (0.61 0.02 0.02) = 0.002% HN ARG+ 48 - HG LEU 42 11.40 +/- 1.13 0.425% * 0.2143% (0.34 0.02 0.02) = 0.001% HN ASP- 89 - HG LEU 42 14.08 +/- 0.42 0.096% * 0.6157% (0.98 0.02 0.02) = 0.001% HN ASP- 89 - HG2 ARG+ 53 15.65 +/- 1.14 0.056% * 0.6170% (0.98 0.02 0.02) = 0.000% HN LEU 22 - HG LEU 82 10.41 +/- 0.30 0.590% * 0.0423% (0.07 0.02 6.61) = 0.000% HN ARG+ 48 - HG2 ARG+ 53 17.94 +/- 0.86 0.024% * 0.2147% (0.34 0.02 0.02) = 0.000% HN MET 54 - HG LEU 82 15.88 +/- 0.49 0.048% * 0.0256% (0.04 0.02 0.02) = 0.000% HN ASP- 89 - HG LEU 82 19.93 +/- 0.47 0.012% * 0.0414% (0.07 0.02 0.02) = 0.000% HN ARG+ 48 - HG LEU 82 18.17 +/- 0.60 0.021% * 0.0144% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2191 (8.78, 1.80, 28.27 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 5.73, residual support = 75.9: HN ARG+ 53 - HG2 ARG+ 53 3.34 +/- 0.46 93.977% * 99.1479% (0.84 5.74 75.93) = 99.984% kept HN THR 64 - HG2 ARG+ 53 6.13 +/- 0.80 5.423% * 0.2344% (0.57 0.02 2.72) = 0.014% HN ARG+ 53 - HG LEU 42 9.01 +/- 0.49 0.393% * 0.3450% (0.83 0.02 0.02) = 0.001% HN THR 64 - HG LEU 42 10.65 +/- 0.94 0.173% * 0.2338% (0.56 0.02 0.02) = 0.000% HN ARG+ 53 - HG LEU 82 15.10 +/- 0.31 0.014% * 0.0232% (0.06 0.02 0.02) = 0.000% HN THR 64 - HG LEU 82 14.30 +/- 0.40 0.020% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2192 (9.58, 1.80, 28.27 ppm): 9 chemical-shift based assignments, quality = 0.92, support = 6.37, residual support = 221.5: HN LEU 42 - HG LEU 42 4.19 +/- 0.41 75.359% * 98.8710% (0.92 6.37 221.68) = 99.903% kept HN TYR 93 - HG LEU 42 5.32 +/- 0.23 20.073% * 0.3014% (0.89 0.02 27.04) = 0.081% HN LEU 42 - HG2 ARG+ 53 7.24 +/- 0.85 3.695% * 0.3109% (0.92 0.02 0.02) = 0.015% HN TYR 93 - HG2 ARG+ 53 12.86 +/- 0.90 0.104% * 0.3021% (0.90 0.02 0.02) = 0.000% HN TYR 86 - HG LEU 42 11.21 +/- 0.65 0.237% * 0.0838% (0.25 0.02 0.02) = 0.000% HN TYR 93 - HG LEU 82 10.17 +/- 0.36 0.384% * 0.0203% (0.06 0.02 0.02) = 0.000% HN TYR 86 - HG2 ARG+ 53 17.01 +/- 1.46 0.020% * 0.0840% (0.25 0.02 0.02) = 0.000% HN LEU 42 - HG LEU 82 13.21 +/- 0.44 0.079% * 0.0209% (0.06 0.02 0.02) = 0.000% HN TYR 86 - HG LEU 82 14.39 +/- 0.22 0.049% * 0.0056% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2193 (9.59, 1.21, 42.50 ppm): 3 chemical-shift based assignments, quality = 0.724, support = 6.85, residual support = 221.6: O HN LEU 42 - HB3 LEU 42 3.38 +/- 0.19 88.222% * 99.5457% (0.72 6.85 221.68) = 99.963% kept HN TYR 93 - HB3 LEU 42 4.77 +/- 0.13 11.663% * 0.2749% (0.69 0.02 27.04) = 0.036% HN TYR 86 - HB3 LEU 42 10.44 +/- 0.71 0.115% * 0.1794% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2194 (9.59, 2.19, 42.50 ppm): 4 chemical-shift based assignments, quality = 0.444, support = 6.85, residual support = 221.7: O HN LEU 42 - HB2 LEU 42 2.43 +/- 0.19 99.614% * 99.0869% (0.44 6.85 221.68) = 99.999% kept HN TYR 93 - HB2 LEU 42 6.36 +/- 0.12 0.340% * 0.2652% (0.41 0.02 27.04) = 0.001% HN ILE 85 - HB2 LEU 42 9.19 +/- 0.27 0.037% * 0.1794% (0.28 0.02 0.02) = 0.000% HN TYR 86 - HB2 LEU 42 12.06 +/- 0.71 0.008% * 0.4685% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2195 (5.67, 2.19, 42.50 ppm): 1 chemical-shift based assignment, quality = 0.221, support = 0.02, residual support = 0.02: HA SER 49 - HB2 LEU 42 7.68 +/- 0.47 100.000% *100.0000% (0.22 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 2196 (6.10, 0.61, 26.33 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 2.96, residual support = 18.0: T HZ3 TRP 67 - QD1 LEU 42 2.89 +/- 0.14 99.802% * 99.3891% (0.37 2.96 18.02) = 99.999% kept QD PHE 9 - QD1 LEU 42 8.26 +/- 0.31 0.198% * 0.6109% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2197 (6.57, 0.61, 26.33 ppm): 1 chemical-shift based assignment, quality = 0.833, support = 0.02, residual support = 0.02: QE TYR 45 - QD1 LEU 42 7.53 +/- 0.47 100.000% *100.0000% (0.83 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.03 A, eliminated. Peak unassigned. Peak 2198 (6.78, 0.61, 26.33 ppm): 2 chemical-shift based assignments, quality = 0.553, support = 2.73, residual support = 17.3: QD TYR 93 - QD1 LEU 42 6.24 +/- 0.35 19.590% * 87.8794% (0.87 4.28 27.04) = 63.852% kept T HH2 TRP 67 - QD1 LEU 42 4.89 +/- 0.08 80.410% * 12.1206% (0.34 1.50 18.02) = 36.148% Distance limit 5.50 A violated in 19 structures by 0.76 A, eliminated. Peak unassigned. Peak 2199 (7.01, 0.61, 26.33 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 2.96, residual support = 18.0: HE3 TRP 67 - QD1 LEU 42 1.90 +/- 0.12 99.943% * 98.6619% (0.94 2.96 18.02) = 100.000% kept HZ2 TRP 50 - QD1 LEU 42 7.38 +/- 0.45 0.034% * 0.5122% (0.72 0.02 0.02) = 0.000% QE PHE 32 - QD1 LEU 42 8.05 +/- 0.59 0.019% * 0.2177% (0.31 0.02 0.02) = 0.000% HE ARG+ 90 - QD1 LEU 42 11.14 +/- 0.62 0.003% * 0.2647% (0.37 0.02 0.02) = 0.000% HD2 HIS 99 - QD1 LEU 42 15.92 +/- 1.21 0.000% * 0.3434% (0.49 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2200 (6.10, 0.65, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 2.0, residual support = 18.0: HZ3 TRP 67 - QD2 LEU 42 2.56 +/- 0.61 99.439% * 99.0993% (0.37 2.00 18.02) = 99.995% kept QD PHE 9 - QD2 LEU 42 6.46 +/- 0.52 0.561% * 0.9007% (0.34 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2201 (6.58, 0.65, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.978, support = 0.02, residual support = 0.02: QE TYR 45 - QD2 LEU 42 6.36 +/- 0.62 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.49 A violated in 19 structures by 0.88 A, eliminated. Peak unassigned. Peak 2202 (6.78, 0.65, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.864, support = 6.78, residual support = 27.0: QD TYR 93 - QD2 LEU 42 4.56 +/- 0.60 48.901% * 99.8842% (0.87 6.79 27.04) = 99.879% kept HH2 TRP 67 - QD2 LEU 42 4.62 +/- 0.55 51.099% * 0.1158% (0.34 0.02 18.02) = 0.121% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2203 (7.00, 0.65, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 2.0, residual support = 18.0: HE3 TRP 67 - QD2 LEU 42 2.88 +/- 0.60 98.982% * 98.4940% (1.00 2.00 18.02) = 99.997% kept HZ2 TRP 50 - QD2 LEU 42 8.80 +/- 0.60 0.348% * 0.4805% (0.49 0.02 0.02) = 0.002% QE PHE 32 - QD2 LEU 42 7.32 +/- 0.60 0.534% * 0.1523% (0.15 0.02 0.02) = 0.001% HE ARG+ 90 - QD2 LEU 42 9.61 +/- 0.59 0.130% * 0.5987% (0.61 0.02 0.02) = 0.001% HD2 HIS 99 - QD2 LEU 42 15.24 +/- 1.14 0.007% * 0.2745% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2204 (7.11, 0.65, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 9.1, residual support = 83.0: QD PHE 92 - QD2 LEU 42 3.14 +/- 0.44 99.741% * 99.3585% (0.61 9.10 82.97) = 99.999% kept QD PHE 28 - QD2 LEU 42 9.40 +/- 0.54 0.182% * 0.3530% (0.98 0.02 0.02) = 0.001% HD22 ASN 69 - QD2 LEU 42 11.17 +/- 0.69 0.077% * 0.2884% (0.80 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2205 (9.29, 0.65, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 5.26, residual support = 73.3: HN LEU 43 - QD2 LEU 42 3.44 +/- 0.70 89.194% * 99.9268% (0.80 5.26 73.31) = 99.991% kept HN GLN 83 - QD2 LEU 42 5.24 +/- 0.23 10.806% * 0.0732% (0.15 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2206 (9.59, 0.65, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 7.0, residual support = 27.0: HN TYR 93 - QD2 LEU 42 3.41 +/- 0.32 82.722% * 99.5145% (0.69 7.01 27.04) = 99.938% kept HN LEU 42 - QD2 LEU 42 4.51 +/- 0.25 16.915% * 0.3002% (0.72 0.02 221.68) = 0.062% HN TYR 86 - QD2 LEU 42 8.52 +/- 0.55 0.362% * 0.1853% (0.45 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2207 (9.50, 0.65, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 5.85, residual support = 82.9: HN PHE 92 - QD2 LEU 42 4.68 +/- 0.23 83.522% * 99.5113% (0.87 5.86 82.97) = 99.946% kept HN TRP 67 - QD2 LEU 42 6.80 +/- 0.35 9.848% * 0.3910% (1.00 0.02 18.02) = 0.046% HN LYS+ 11 - QD2 LEU 42 7.27 +/- 0.45 6.630% * 0.0977% (0.25 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2208 (9.59, 0.61, 26.33 ppm): 3 chemical-shift based assignments, quality = 0.724, support = 6.71, residual support = 221.6: HN LEU 42 - QD1 LEU 42 3.68 +/- 0.18 94.294% * 99.5361% (0.72 6.71 221.68) = 99.983% kept HN TYR 93 - QD1 LEU 42 5.97 +/- 0.21 5.559% * 0.2807% (0.69 0.02 27.04) = 0.017% HN TYR 86 - QD1 LEU 42 10.95 +/- 0.54 0.147% * 0.1832% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2209 (8.03, 5.62, 54.04 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 5.99, residual support = 65.0: O HN ASP- 44 - HA LEU 43 2.58 +/- 0.02 99.964% * 98.5543% (0.53 5.99 65.01) = 100.000% kept HN ASP- 87 - HA LEU 43 12.10 +/- 0.99 0.010% * 0.4293% (0.69 0.02 0.02) = 0.000% HD21 ASN 69 - HA LEU 43 10.54 +/- 0.77 0.024% * 0.0964% (0.15 0.02 0.02) = 0.000% HN PHE 28 - HA LEU 43 19.50 +/- 0.39 0.001% * 0.5912% (0.95 0.02 0.02) = 0.000% HN LEU 26 - HA LEU 43 21.75 +/- 0.42 0.000% * 0.3288% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2210 (9.32, 5.62, 54.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2211 (6.69, 1.66, 45.82 ppm): 2 chemical-shift based assignments, quality = 0.248, support = 0.0113, residual support = 0.0113: HD22 ASN 75 - HB2 LEU 43 18.17 +/- 1.49 33.530% * 71.9100% (0.44 0.02 0.02) = 56.357% kept HE22 GLN 8 - HB2 LEU 43 16.02 +/- 0.90 66.470% * 28.0900% (0.17 0.02 0.02) = 43.643% Distance limit 5.50 A violated in 20 structures by 12.67 A, eliminated. Peak unassigned. Peak 2212 (8.02, 1.66, 45.82 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 5.97, residual support = 65.0: HN ASP- 44 - HB2 LEU 43 2.84 +/- 0.12 99.945% * 98.7972% (0.67 5.97 65.01) = 100.000% kept HN ASP- 87 - HB2 LEU 43 11.37 +/- 1.24 0.029% * 0.2536% (0.52 0.02 0.02) = 0.000% HD21 ASN 69 - HB2 LEU 43 11.81 +/- 0.92 0.023% * 0.1202% (0.24 0.02 0.02) = 0.000% HN PHE 28 - HB2 LEU 43 20.49 +/- 0.41 0.001% * 0.4026% (0.82 0.02 0.02) = 0.000% HN SER 18 - HB2 LEU 43 18.61 +/- 0.59 0.001% * 0.0954% (0.19 0.02 0.02) = 0.000% HN LEU 26 - HB2 LEU 43 23.03 +/- 0.43 0.000% * 0.3311% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2213 (9.31, 1.66, 45.82 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 7.3, residual support = 195.4: O HN LEU 43 - HB2 LEU 43 3.69 +/- 0.03 100.000% *100.0000% (0.30 7.30 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2214 (0.22, 1.80, 28.27 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 5.49, residual support = 46.2: QG2 VAL 94 - HG LEU 42 2.54 +/- 0.52 93.620% * 98.9949% (0.41 5.49 46.25) = 99.993% kept QD1 LEU 22 - HG LEU 42 6.48 +/- 1.30 1.763% * 0.2993% (0.34 0.02 0.02) = 0.006% QG2 VAL 94 - HG LEU 82 5.27 +/- 0.38 2.774% * 0.0243% (0.03 0.02 5.38) = 0.001% QD1 LEU 22 - HG LEU 82 5.71 +/- 0.71 1.771% * 0.0201% (0.02 0.02 6.61) = 0.000% QD1 LEU 22 - HG2 ARG+ 53 9.84 +/- 0.69 0.051% * 0.2999% (0.34 0.02 0.02) = 0.000% QG2 VAL 94 - HG2 ARG+ 53 10.91 +/- 0.43 0.022% * 0.3615% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2215 (0.60, 1.80, 28.27 ppm): 9 chemical-shift based assignments, quality = 0.685, support = 5.29, residual support = 221.7: O T QD1 LEU 42 - HG LEU 42 2.11 +/- 0.01 98.824% * 97.9002% (0.69 5.29 221.68) = 99.999% kept QD1 ILE 96 - HG LEU 42 7.07 +/- 0.66 0.079% * 0.3265% (0.61 0.02 0.02) = 0.000% QD1 ILE 96 - HG LEU 82 4.63 +/- 0.36 0.991% * 0.0220% (0.04 0.02 3.50) = 0.000% T QD1 LEU 42 - HG2 ARG+ 53 8.12 +/- 0.37 0.032% * 0.3706% (0.69 0.02 0.02) = 0.000% T QG2 ILE 24 - HG LEU 42 9.96 +/- 0.81 0.011% * 0.4970% (0.92 0.02 0.02) = 0.000% T QG2 ILE 24 - HG2 ARG+ 53 10.59 +/- 0.56 0.007% * 0.4981% (0.92 0.02 0.02) = 0.000% T QD1 LEU 42 - HG LEU 82 7.56 +/- 0.25 0.048% * 0.0249% (0.05 0.02 0.02) = 0.000% T QG2 ILE 24 - HG LEU 82 10.20 +/- 0.59 0.008% * 0.0334% (0.06 0.02 0.02) = 0.000% QD1 ILE 96 - HG2 ARG+ 53 15.33 +/- 0.44 0.001% * 0.3273% (0.61 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2218 (1.19, 1.80, 28.27 ppm): 21 chemical-shift based assignments, quality = 0.447, support = 5.31, residual support = 221.6: O T HB3 LEU 42 - HG LEU 42 2.76 +/- 0.25 97.602% * 92.7298% (0.45 5.31 221.68) = 99.986% kept QG2 THR 39 - HG2 ARG+ 53 6.73 +/- 1.34 0.832% * 0.6768% (0.87 0.02 0.02) = 0.006% QE MET 54 - HG2 ARG+ 53 6.93 +/- 0.58 0.477% * 0.7733% (0.99 0.02 23.01) = 0.004% QG1 VAL 65 - HG2 ARG+ 53 7.41 +/- 1.28 0.735% * 0.2408% (0.31 0.02 0.02) = 0.002% QG2 THR 39 - HG LEU 42 10.06 +/- 1.07 0.067% * 0.6753% (0.87 0.02 0.02) = 0.000% T HB3 LEU 42 - HG2 ARG+ 53 8.91 +/- 0.92 0.113% * 0.3498% (0.45 0.02 0.02) = 0.000% QE MET 54 - HG LEU 42 10.69 +/- 0.92 0.035% * 0.7716% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 56 - HG2 ARG+ 53 11.44 +/- 1.11 0.028% * 0.3207% (0.41 0.02 0.02) = 0.000% QG1 VAL 65 - HG LEU 42 11.35 +/- 0.47 0.022% * 0.2403% (0.31 0.02 0.02) = 0.000% HG3 GLU- 23 - HG LEU 42 15.60 +/- 1.02 0.003% * 0.6753% (0.87 0.02 0.02) = 0.000% HG3 GLU- 23 - HG2 ARG+ 53 16.49 +/- 0.63 0.002% * 0.6768% (0.87 0.02 0.02) = 0.000% T HB3 LEU 42 - HG LEU 82 10.29 +/- 0.46 0.044% * 0.0235% (0.03 0.02 0.02) = 0.000% HG3 GLU- 23 - HG LEU 82 11.97 +/- 0.82 0.019% * 0.0454% (0.06 0.02 1.17) = 0.000% QG2 THR 4 - HG LEU 42 18.71 +/- 1.84 0.001% * 0.6502% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 56 - HG LEU 42 17.49 +/- 1.57 0.002% * 0.3200% (0.41 0.02 0.02) = 0.000% QG2 THR 4 - HG2 ARG+ 53 20.70 +/- 1.73 0.001% * 0.6517% (0.84 0.02 0.02) = 0.000% QE MET 54 - HG LEU 82 13.55 +/- 0.47 0.008% * 0.0519% (0.07 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 82 17.00 +/- 0.97 0.002% * 0.0454% (0.06 0.02 0.02) = 0.000% QG1 VAL 65 - HG LEU 82 14.64 +/- 0.31 0.005% * 0.0162% (0.02 0.02 0.02) = 0.000% QG2 THR 4 - HG LEU 82 20.33 +/- 2.54 0.001% * 0.0437% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 56 - HG LEU 82 20.37 +/- 1.26 0.001% * 0.0215% (0.03 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2220 (3.23, 1.80, 28.27 ppm): 3 chemical-shift based assignments, quality = 0.554, support = 0.012, residual support = 0.012: T HD2 ARG+ 88 - HG LEU 42 16.21 +/- 1.65 53.511% * 48.3207% (0.92 0.02 0.02) = 60.154% kept T HD2 ARG+ 88 - HG2 ARG+ 53 17.50 +/- 1.41 34.566% * 48.4282% (0.92 0.02 0.02) = 38.944% T HD2 ARG+ 88 - HG LEU 82 20.80 +/- 1.01 11.924% * 3.2511% (0.06 0.02 0.02) = 0.902% Distance limit 5.50 A violated in 20 structures by 10.71 A, eliminated. Peak unassigned. Peak 2221 (3.35, 1.80, 28.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2222 (5.37, 1.80, 28.27 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 6.78, residual support = 221.7: O HA LEU 42 - HG LEU 42 3.14 +/- 0.32 99.119% * 99.0731% (0.96 6.78 221.68) = 99.997% kept HA THR 91 - HG LEU 42 7.82 +/- 0.51 0.445% * 0.2968% (0.98 0.02 5.47) = 0.001% HA THR 91 - HG2 ARG+ 53 9.40 +/- 1.05 0.206% * 0.2975% (0.98 0.02 0.02) = 0.001% HA LEU 42 - HG2 ARG+ 53 9.50 +/- 0.81 0.180% * 0.2929% (0.97 0.02 0.02) = 0.001% HA LEU 42 - HG LEU 82 11.74 +/- 0.39 0.042% * 0.0197% (0.06 0.02 0.02) = 0.000% HA THR 91 - HG LEU 82 15.58 +/- 0.43 0.008% * 0.0200% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2223 (0.84, 1.66, 45.82 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 6.87, residual support = 195.4: O QD2 LEU 43 - HB2 LEU 43 2.50 +/- 0.08 99.819% * 99.3605% (0.88 6.87 195.44) = 100.000% kept QD1 ILE 95 - HB2 LEU 43 7.62 +/- 0.40 0.139% * 0.1957% (0.59 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 LEU 43 9.20 +/- 0.27 0.042% * 0.3227% (0.98 0.02 0.02) = 0.000% QD1 ILE 14 - HB2 LEU 43 18.95 +/- 0.41 0.001% * 0.1211% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2224 (0.73, 1.66, 45.82 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 6.27, residual support = 195.4: O QD1 LEU 43 - HB2 LEU 43 2.59 +/- 0.49 99.944% * 99.3363% (0.88 6.27 195.44) = 100.000% kept QG1 ILE 96 - HB2 LEU 43 10.96 +/- 0.47 0.032% * 0.2143% (0.59 0.02 0.02) = 0.000% T QG2 VAL 71 - HB2 LEU 43 11.95 +/- 0.60 0.020% * 0.1326% (0.37 0.02 0.02) = 0.000% QG1 VAL 61 - HB2 LEU 43 15.07 +/- 0.35 0.004% * 0.3168% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2225 (1.14, 1.61, 28.59 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 6.59, residual support = 195.4: O HB3 LEU 43 - HG LEU 43 2.44 +/- 0.10 99.950% * 99.2113% (0.89 6.59 195.44) = 100.000% kept HG3 ARG+ 48 - HG LEU 43 10.03 +/- 1.16 0.039% * 0.3328% (0.99 0.02 0.02) = 0.000% QG2 VAL 65 - HG LEU 43 13.17 +/- 0.57 0.004% * 0.2306% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 88 - HG LEU 43 14.59 +/- 2.27 0.006% * 0.1505% (0.45 0.02 0.02) = 0.000% T HD3 LYS+ 56 - HG LEU 43 19.95 +/- 1.19 0.000% * 0.0748% (0.22 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2226 (0.84, 1.61, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 8.14, residual support = 195.4: O T QD2 LEU 43 - HG LEU 43 2.09 +/- 0.00 99.890% * 99.4599% (0.89 8.14 195.44) = 100.000% kept QD1 ILE 95 - HG LEU 43 7.13 +/- 0.76 0.080% * 0.1653% (0.61 0.02 0.02) = 0.000% QG2 VAL 40 - HG LEU 43 8.20 +/- 0.51 0.030% * 0.2725% (1.00 0.02 0.02) = 0.000% QD1 ILE 14 - HG LEU 43 19.15 +/- 0.66 0.000% * 0.1023% (0.37 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2227 (0.72, 1.61, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.645, support = 7.21, residual support = 195.4: O T QD1 LEU 43 - HG LEU 43 2.09 +/- 0.01 99.994% * 99.1319% (0.65 7.21 195.44) = 100.000% kept T QG1 ILE 96 - HG LEU 43 11.83 +/- 0.43 0.003% * 0.3687% (0.87 0.02 0.02) = 0.000% QG1 VAL 61 - HG LEU 43 14.12 +/- 0.71 0.001% * 0.4250% (1.00 0.02 0.02) = 0.000% QG2 VAL 71 - HG LEU 43 12.96 +/- 0.46 0.002% * 0.0744% (0.17 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2228 (0.84, 1.15, 45.82 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 6.92, residual support = 195.4: O QD2 LEU 43 - HB3 LEU 43 3.19 +/- 0.01 98.109% * 99.3654% (0.89 6.92 195.44) = 99.996% kept QD1 ILE 95 - HB3 LEU 43 6.36 +/- 0.44 1.744% * 0.1942% (0.60 0.02 0.02) = 0.003% QG2 VAL 40 - HB3 LEU 43 9.52 +/- 0.36 0.144% * 0.3202% (0.99 0.02 0.02) = 0.000% QD1 ILE 14 - HB3 LEU 43 18.66 +/- 0.33 0.002% * 0.1202% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2229 (0.73, 1.15, 45.82 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 6.3, residual support = 195.4: O QD1 LEU 43 - HB3 LEU 43 2.35 +/- 0.17 99.978% * 99.3396% (0.89 6.30 195.44) = 100.000% kept QG1 ILE 96 - HB3 LEU 43 10.30 +/- 0.45 0.015% * 0.2132% (0.60 0.02 0.02) = 0.000% QG2 VAL 71 - HB3 LEU 43 12.20 +/- 0.49 0.005% * 0.1319% (0.37 0.02 0.02) = 0.000% T QG1 VAL 61 - HB3 LEU 43 15.01 +/- 0.28 0.002% * 0.3152% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2230 (5.28, 1.15, 45.82 ppm): 3 chemical-shift based assignments, quality = 0.828, support = 3.76, residual support = 77.3: HA TYR 93 - HB3 LEU 43 4.24 +/- 0.31 99.676% * 99.1888% (0.83 3.76 77.30) = 99.998% kept HA VAL 52 - HB3 LEU 43 11.39 +/- 0.35 0.308% * 0.5279% (0.83 0.02 1.27) = 0.002% HA PHE 62 - HB3 LEU 43 18.57 +/- 0.30 0.015% * 0.2833% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2232 (3.50, 1.61, 28.59 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 2.25, residual support = 23.7: T QB SER 49 - HG LEU 43 3.20 +/- 0.95 99.966% * 95.0733% (0.49 2.25 23.66) = 100.000% kept HA LEU 76 - HG LEU 43 15.85 +/- 0.40 0.017% * 1.3916% (0.80 0.02 0.02) = 0.000% HA GLU- 23 - HG LEU 43 18.11 +/- 0.76 0.008% * 1.5586% (0.89 0.02 0.02) = 0.000% QB SER 15 - HG LEU 43 20.70 +/- 0.77 0.004% * 1.2620% (0.72 0.02 0.02) = 0.000% HD3 PRO 37 - HG LEU 43 19.75 +/- 0.55 0.005% * 0.7145% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2233 (5.34, 1.61, 28.59 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 6.69, residual support = 73.3: HA LEU 42 - HG LEU 43 4.42 +/- 0.66 84.206% * 99.7316% (0.31 6.70 73.31) = 99.950% kept HA THR 91 - HG LEU 43 5.88 +/- 0.76 15.794% * 0.2684% (0.28 0.02 7.43) = 0.050% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2234 (5.62, 1.61, 28.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 6.59, residual support = 195.4: O HA LEU 43 - HG LEU 43 3.87 +/- 0.12 100.000% *100.0000% (1.00 6.59 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2235 (1.59, 0.74, 25.68 ppm): 6 chemical-shift based assignments, quality = 0.685, support = 7.21, residual support = 195.4: O T HG LEU 43 - QD1 LEU 43 2.09 +/- 0.01 99.886% * 98.6110% (0.69 7.21 195.44) = 100.000% kept HB VAL 94 - QD1 LEU 43 7.21 +/- 0.99 0.088% * 0.3188% (0.80 0.02 31.91) = 0.000% QG ARG+ 90 - QD1 LEU 43 8.62 +/- 0.52 0.022% * 0.1229% (0.31 0.02 0.02) = 0.000% T HB ILE 96 - QD1 LEU 43 12.60 +/- 0.70 0.002% * 0.3326% (0.83 0.02 0.02) = 0.000% QG LYS+ 80 - QD1 LEU 43 14.05 +/- 0.94 0.001% * 0.2576% (0.65 0.02 0.02) = 0.000% QB LEU 26 - QD1 LEU 43 17.29 +/- 0.76 0.000% * 0.3571% (0.89 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2236 (2.55, 0.74, 25.68 ppm): 7 chemical-shift based assignments, quality = 0.277, support = 3.09, residual support = 11.2: T HB3 ASP- 41 - QD1 LEU 43 3.68 +/- 0.12 99.912% * 91.2921% (0.28 3.09 11.20) = 99.999% kept T HE2 LYS+ 56 - QD1 LEU 43 15.31 +/- 0.74 0.020% * 2.1037% (0.99 0.02 0.02) = 0.000% T HB3 TYR 81 - QD1 LEU 43 15.42 +/- 1.05 0.020% * 2.0078% (0.94 0.02 0.02) = 0.000% HB3 PHE 13 - QD1 LEU 43 15.73 +/- 1.01 0.018% * 1.8411% (0.87 0.02 0.02) = 0.000% HB3 ASN 75 - QD1 LEU 43 15.62 +/- 0.89 0.018% * 0.4200% (0.20 0.02 0.02) = 0.000% HG3 MET 1 - QD1 LEU 43 21.66 +/- 2.11 0.003% * 2.0078% (0.94 0.02 0.02) = 0.000% HD3 PRO 35 - QD1 LEU 43 17.35 +/- 0.57 0.009% * 0.3275% (0.15 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 2237 (3.50, 0.74, 25.68 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 3.86, residual support = 23.7: T QB SER 49 - QD1 LEU 43 2.64 +/- 0.74 99.967% * 97.0737% (0.49 3.86 23.66) = 100.000% kept HA LEU 76 - QD1 LEU 43 13.86 +/- 0.89 0.018% * 0.8266% (0.80 0.02 0.02) = 0.000% HA GLU- 23 - QD1 LEU 43 15.72 +/- 0.82 0.008% * 0.9258% (0.89 0.02 0.02) = 0.000% QB SER 15 - QD1 LEU 43 17.89 +/- 0.76 0.003% * 0.7496% (0.72 0.02 0.02) = 0.000% HD3 PRO 37 - QD1 LEU 43 16.54 +/- 0.41 0.005% * 0.4244% (0.41 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2238 (4.76, 0.74, 25.68 ppm): 3 chemical-shift based assignments, quality = 0.476, support = 0.0181, residual support = 0.0181: HA ILE 85 - QD1 LEU 43 8.66 +/- 0.93 92.644% * 28.3044% (0.52 0.02 0.02) = 90.715% kept HA THR 64 - QD1 LEU 43 14.60 +/- 0.50 4.405% * 39.0654% (0.72 0.02 0.02) = 5.954% HA LYS+ 55 - QD1 LEU 43 15.57 +/- 0.53 2.951% * 32.6302% (0.61 0.02 0.02) = 3.331% Distance limit 5.50 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 2239 (5.34, 0.74, 25.68 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 8.15, residual support = 73.2: HA LEU 42 - QD1 LEU 43 4.26 +/- 0.91 68.346% * 99.7796% (0.31 8.15 73.31) = 99.898% kept HA THR 91 - QD1 LEU 43 4.87 +/- 0.46 31.654% * 0.2204% (0.28 0.02 7.43) = 0.102% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2240 (5.62, 0.74, 25.68 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 6.3, residual support = 195.4: HA LEU 43 - QD1 LEU 43 3.81 +/- 0.13 100.000% *100.0000% (0.89 6.30 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2241 (0.72, 0.85, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.645, support = 7.57, residual support = 195.4: O T QD1 LEU 43 - QD2 LEU 43 1.95 +/- 0.02 99.985% * 99.1723% (0.65 7.57 195.44) = 100.000% kept QG1 ILE 96 - QD2 LEU 43 10.09 +/- 0.28 0.005% * 0.3515% (0.87 0.02 0.02) = 0.000% QG1 VAL 61 - QD2 LEU 43 10.79 +/- 0.29 0.004% * 0.4052% (1.00 0.02 0.02) = 0.000% QG2 VAL 71 - QD2 LEU 43 10.00 +/- 0.36 0.006% * 0.0710% (0.17 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2242 (0.84, 0.74, 25.68 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 7.57, residual support = 195.4: O T QD2 LEU 43 - QD1 LEU 43 1.95 +/- 0.02 99.794% * 99.4193% (0.89 7.57 195.44) = 100.000% kept QD1 ILE 95 - QD1 LEU 43 6.17 +/- 0.87 0.159% * 0.1777% (0.61 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 LEU 43 7.13 +/- 0.45 0.047% * 0.2930% (1.00 0.02 0.02) = 0.000% QD1 ILE 14 - QD1 LEU 43 16.53 +/- 0.78 0.000% * 0.1100% (0.37 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2243 (0.95, 0.74, 25.68 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.0127, residual support = 0.807: QG2 VAL 52 - QD1 LEU 43 6.10 +/- 0.41 55.426% * 17.0770% (0.89 0.02 1.27) = 63.302% kept HB3 ARG+ 48 - QD1 LEU 43 7.44 +/- 0.70 21.185% * 15.9048% (0.83 0.02 0.02) = 22.535% QG2 ILE 85 - QD1 LEU 43 7.40 +/- 0.63 18.338% * 7.1465% (0.37 0.02 0.02) = 8.765% QD2 LEU 82 - QD1 LEU 43 9.58 +/- 0.69 3.794% * 18.9993% (1.00 0.02 0.02) = 4.821% QG2 THR 64 - QD1 LEU 43 11.95 +/- 0.43 0.968% * 3.3348% (0.17 0.02 0.02) = 0.216% QG2 ILE 14 - QD1 LEU 43 16.26 +/- 0.81 0.154% * 18.6645% (0.98 0.02 0.02) = 0.192% HG3 LYS+ 56 - QD1 LEU 43 16.72 +/- 0.94 0.135% * 18.8730% (0.99 0.02 0.02) = 0.171% Distance limit 4.30 A violated in 20 structures by 1.79 A, eliminated. Peak unassigned. Peak 2244 (1.60, 0.85, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 8.14, residual support = 195.4: O T HG LEU 43 - QD2 LEU 43 2.09 +/- 0.00 99.825% * 99.1314% (0.89 8.14 195.44) = 100.000% kept HB VAL 94 - QD2 LEU 43 6.55 +/- 0.78 0.137% * 0.2622% (0.96 0.02 31.91) = 0.000% QG ARG+ 90 - QD2 LEU 43 8.03 +/- 0.45 0.033% * 0.0419% (0.15 0.02 0.02) = 0.000% HB ILE 96 - QD2 LEU 43 12.59 +/- 0.32 0.002% * 0.2663% (0.98 0.02 0.02) = 0.000% QG LYS+ 80 - QD2 LEU 43 13.39 +/- 0.51 0.002% * 0.1117% (0.41 0.02 0.02) = 0.000% QB LEU 26 - QD2 LEU 43 16.30 +/- 0.34 0.000% * 0.1866% (0.69 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2245 (2.56, 0.85, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 11.2: HB3 ASP- 41 - QD2 LEU 43 2.11 +/- 0.17 99.996% * 84.6481% (0.14 3.09 11.20) = 100.000% kept HE2 LYS+ 56 - QD2 LEU 43 13.62 +/- 0.51 0.002% * 3.9057% (0.96 0.02 0.02) = 0.000% HB3 PHE 13 - QD2 LEU 43 14.54 +/- 0.83 0.001% * 4.0113% (0.99 0.02 0.02) = 0.000% HB3 TYR 81 - QD2 LEU 43 15.09 +/- 0.28 0.001% * 3.0929% (0.76 0.02 0.02) = 0.000% HD3 PRO 35 - QD2 LEU 43 15.97 +/- 0.23 0.001% * 1.2491% (0.31 0.02 0.02) = 0.000% HG3 MET 1 - QD2 LEU 43 21.73 +/- 2.20 0.000% * 3.0929% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2246 (3.50, 0.85, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 4.97, residual support = 23.7: T QB SER 49 - QD2 LEU 43 2.28 +/- 0.27 99.992% * 97.7097% (0.49 4.97 23.66) = 100.000% kept HA LEU 76 - QD2 LEU 43 12.83 +/- 0.31 0.004% * 0.6469% (0.80 0.02 0.02) = 0.000% HA GLU- 23 - QD2 LEU 43 13.97 +/- 0.23 0.002% * 0.7246% (0.89 0.02 0.02) = 0.000% QB SER 15 - QD2 LEU 43 16.44 +/- 0.51 0.001% * 0.5867% (0.72 0.02 0.02) = 0.000% HD3 PRO 37 - QD2 LEU 43 15.45 +/- 0.18 0.001% * 0.3321% (0.41 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2247 (5.34, 0.85, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 8.55, residual support = 73.3: HA LEU 42 - QD2 LEU 43 2.46 +/- 0.18 96.198% * 99.7897% (0.31 8.55 73.31) = 99.992% kept HA THR 91 - QD2 LEU 43 4.27 +/- 0.29 3.802% * 0.2103% (0.28 0.02 7.43) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2248 (5.62, 0.85, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 6.92, residual support = 195.4: T HA LEU 43 - QD2 LEU 43 2.48 +/- 0.17 100.000% *100.0000% (0.89 6.92 195.44) = 100.000% kept Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2249 (6.65, 0.74, 25.68 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 3.86, residual support = 77.3: QE TYR 93 - QD1 LEU 43 2.33 +/- 0.47 99.991% * 99.5328% (0.80 3.86 77.30) = 100.000% kept HE22 GLN 8 - QD1 LEU 43 12.04 +/- 1.23 0.009% * 0.4672% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.77, 0.74, 25.68 ppm): 2 chemical-shift based assignments, quality = 0.645, support = 6.05, residual support = 77.3: QD TYR 93 - QD1 LEU 43 3.04 +/- 0.98 99.930% * 99.9107% (0.65 6.05 77.30) = 100.000% kept HH2 TRP 67 - QD1 LEU 43 11.23 +/- 0.87 0.070% * 0.0893% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2251 (8.04, 0.74, 25.68 ppm): 5 chemical-shift based assignments, quality = 0.222, support = 5.99, residual support = 64.9: HN ASP- 44 - QD1 LEU 43 4.29 +/- 0.11 89.706% * 96.4883% (0.22 6.00 65.01) = 99.887% kept HN ASP- 87 - QD1 LEU 43 7.22 +/- 1.19 5.643% * 1.3942% (0.96 0.02 0.02) = 0.091% HN ARG+ 48 - QD1 LEU 43 7.29 +/- 0.70 4.600% * 0.4017% (0.28 0.02 0.02) = 0.021% HN PHE 28 - QD1 LEU 43 15.89 +/- 0.89 0.036% * 1.3942% (0.96 0.02 0.02) = 0.001% HN LEU 26 - QD1 LEU 43 18.33 +/- 0.87 0.015% * 0.3216% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2252 (9.30, 0.74, 25.68 ppm): 1 chemical-shift based assignment, quality = 0.565, support = 7.93, residual support = 195.4: HN LEU 43 - QD1 LEU 43 3.13 +/- 0.89 100.000% *100.0000% (0.56 7.93 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2253 (9.54, 0.74, 25.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2254 (9.69, 0.74, 25.68 ppm): 1 chemical-shift based assignment, quality = 0.725, support = 2.0, residual support = 7.91: HN TRP 50 - QD1 LEU 43 4.16 +/- 0.42 100.000% *100.0000% (0.72 2.00 7.91) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2255 (6.65, 0.85, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 3.86, residual support = 77.3: QE TYR 93 - QD2 LEU 43 4.31 +/- 0.14 99.856% * 99.5324% (0.80 3.86 77.30) = 99.999% kept HE22 GLN 8 - QD2 LEU 43 12.97 +/- 0.68 0.144% * 0.4676% (0.72 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2256 (6.78, 0.85, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 6.44, residual support = 77.3: QD TYR 93 - QD2 LEU 43 3.88 +/- 0.23 99.616% * 99.8780% (0.87 6.44 77.30) = 100.000% kept HH2 TRP 67 - QD2 LEU 43 9.91 +/- 0.21 0.384% * 0.1220% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2257 (8.04, 0.85, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.503, support = 0.0103, residual support = 0.0103: HN ASP- 87 - QD2 LEU 43 8.50 +/- 0.87 33.761% * 38.4605% (0.98 0.02 0.02) = 51.438% kept HN ARG+ 48 - QD2 LEU 43 7.84 +/- 0.29 49.790% * 20.6437% (0.52 0.02 0.02) = 40.718% HN MET 54 - QD2 LEU 43 9.53 +/- 0.23 15.477% * 10.9095% (0.28 0.02 0.02) = 6.689% HN PHE 28 - QD2 LEU 43 15.10 +/- 0.36 0.972% * 29.9864% (0.76 0.02 0.02) = 1.155% Distance limit 5.50 A violated in 20 structures by 3.00 A, eliminated. Peak unassigned. Peak 2258 (9.31, 0.85, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 8.57, residual support = 195.4: HN LEU 43 - QD2 LEU 43 2.16 +/- 0.17 100.000% *100.0000% (0.15 8.57 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2259 (9.55, 0.85, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 7.12, residual support = 73.3: HN LEU 42 - QD2 LEU 43 2.88 +/- 0.27 97.685% * 99.6934% (0.37 7.12 73.31) = 99.993% kept HN TYR 93 - QD2 LEU 43 5.57 +/- 0.24 2.315% * 0.3066% (0.41 0.02 77.30) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2260 (9.69, 0.85, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.725, support = 2.96, residual support = 7.91: HN TRP 50 - QD2 LEU 43 2.07 +/- 0.18 100.000% *100.0000% (0.72 2.96 7.91) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2261 (8.03, 1.61, 28.59 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 5.98, residual support = 65.0: HN ASP- 44 - HG LEU 43 4.85 +/- 0.10 93.654% * 98.1329% (0.41 5.98 65.01) = 99.973% kept HN ASP- 87 - HG LEU 43 9.05 +/- 1.32 3.257% * 0.6394% (0.80 0.02 0.02) = 0.023% HN ARG+ 48 - HG LEU 43 8.84 +/- 0.75 3.045% * 0.1081% (0.14 0.02 0.02) = 0.004% HN PHE 28 - HG LEU 43 18.66 +/- 1.06 0.031% * 0.7914% (0.99 0.02 0.02) = 0.000% HN LEU 26 - HG LEU 43 21.48 +/- 1.05 0.013% * 0.3283% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2262 (9.31, 1.61, 28.59 ppm): 1 chemical-shift based assignment, quality = 0.308, support = 8.19, residual support = 195.4: HN LEU 43 - HG LEU 43 2.92 +/- 0.73 100.000% *100.0000% (0.31 8.19 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2263 (9.60, 1.61, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 5.26, residual support = 73.1: HN LEU 42 - HG LEU 43 5.54 +/- 0.20 61.854% * 97.5785% (0.25 5.28 73.31) = 99.713% kept HN TYR 93 - HG LEU 43 6.56 +/- 1.13 29.100% * 0.3302% (0.22 0.02 77.30) = 0.159% HN ILE 85 - HG LEU 43 8.13 +/- 1.11 7.133% * 0.7220% (0.49 0.02 0.02) = 0.085% HN TYR 86 - HG LEU 43 10.14 +/- 1.28 1.913% * 1.3693% (0.92 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 9 structures by 0.11 A, kept and volume modified. Peak 2264 (6.79, 1.15, 45.82 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 7.27, residual support = 77.3: T QD TYR 93 - HB3 LEU 43 3.25 +/- 0.51 99.945% * 99.8331% (0.99 7.27 77.30) = 100.000% kept HH2 TRP 67 - HB3 LEU 43 11.98 +/- 0.28 0.055% * 0.1669% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2265 (8.02, 1.15, 45.82 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 5.99, residual support = 65.0: HN ASP- 44 - HB3 LEU 43 2.68 +/- 0.13 99.941% * 98.8013% (0.68 5.99 65.01) = 100.000% kept HN ASP- 87 - HB3 LEU 43 10.18 +/- 1.24 0.049% * 0.2527% (0.52 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 LEU 43 13.19 +/- 0.84 0.008% * 0.1198% (0.25 0.02 0.02) = 0.000% HN PHE 28 - HB3 LEU 43 19.76 +/- 0.50 0.001% * 0.4012% (0.83 0.02 0.02) = 0.000% HN LEU 26 - HB3 LEU 43 22.46 +/- 0.47 0.000% * 0.3299% (0.68 0.02 0.02) = 0.000% HN SER 18 - HB3 LEU 43 18.69 +/- 0.47 0.001% * 0.0951% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2266 (8.58, 1.15, 45.82 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 4.62, residual support = 31.9: HN VAL 94 - HB3 LEU 43 4.88 +/- 0.26 99.145% * 99.7598% (0.72 4.62 31.91) = 99.999% kept HN ASP- 73 - HB3 LEU 43 11.88 +/- 0.58 0.538% * 0.0918% (0.15 0.02 0.02) = 0.000% HN PHE 9 - HB3 LEU 43 12.84 +/- 0.53 0.317% * 0.1484% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2267 (9.31, 1.15, 45.82 ppm): 1 chemical-shift based assignment, quality = 0.306, support = 7.36, residual support = 195.4: O HN LEU 43 - HB3 LEU 43 3.18 +/- 0.13 100.000% *100.0000% (0.31 7.36 195.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2268 (9.48, 1.15, 45.82 ppm): 3 chemical-shift based assignments, quality = 0.159, support = 0.0183, residual support = 7.69: HN PHE 92 - HB3 LEU 43 6.46 +/- 0.37 97.350% * 11.1589% (0.17 0.02 8.40) = 91.610% kept HN TRP 67 - HB3 LEU 43 12.61 +/- 0.33 1.900% * 28.5667% (0.44 0.02 0.02) = 4.578% HN LYS+ 11 - HB3 LEU 43 14.63 +/- 0.34 0.750% * 60.2744% (0.94 0.02 0.02) = 3.812% Distance limit 5.50 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 2269 (8.08, 4.37, 45.55 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 3.43, residual support = 7.28: O HN ARG+ 48 - HA1 GLY 47 3.61 +/- 0.03 99.988% * 96.8382% (0.47 3.43 7.28) = 100.000% kept HN ASP- 89 - HA1 GLY 47 17.85 +/- 1.46 0.008% * 1.1568% (0.96 0.02 0.02) = 0.000% HN MET 54 - HA1 GLY 47 21.51 +/- 0.36 0.002% * 0.8861% (0.74 0.02 0.02) = 0.000% HN LEU 22 - HA1 GLY 47 22.85 +/- 0.44 0.002% * 1.1189% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2270 (8.08, 3.73, 45.55 ppm): 4 chemical-shift based assignments, quality = 0.477, support = 3.85, residual support = 7.28: O HN ARG+ 48 - HA2 GLY 47 2.80 +/- 0.22 99.998% * 97.1686% (0.48 3.85 7.28) = 100.000% kept HN ASP- 89 - HA2 GLY 47 19.41 +/- 1.39 0.001% * 1.0359% (0.98 0.02 0.02) = 0.000% HN MET 54 - HA2 GLY 47 22.19 +/- 0.30 0.000% * 0.7935% (0.75 0.02 0.02) = 0.000% HN LEU 22 - HA2 GLY 47 23.25 +/- 0.56 0.000% * 1.0020% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2271 (8.43, 3.73, 45.55 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 1.0, residual support = 4.87: O HN GLY 47 - HA2 GLY 47 2.63 +/- 0.30 100.000% * 98.2647% (0.93 1.00 4.87) = 100.000% kept HN PHE 36 - HA2 GLY 47 28.92 +/- 0.56 0.000% * 1.7353% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2272 (7.26, 4.05, 56.87 ppm): 3 chemical-shift based assignments, quality = 0.972, support = 7.75, residual support = 94.5: O HN SER 49 - HA ARG+ 48 2.45 +/- 0.03 100.000% * 99.6544% (0.97 7.75 94.54) = 100.000% kept HN ILE 14 - HA ARG+ 48 22.56 +/- 0.63 0.000% * 0.2571% (0.97 0.02 0.02) = 0.000% QD PHE 36 - HA ARG+ 48 21.41 +/- 0.61 0.000% * 0.0885% (0.33 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2273 (7.45, 4.05, 56.87 ppm): 5 chemical-shift based assignments, quality = 0.738, support = 0.0151, residual support = 0.0151: HN VAL 71 - HA ARG+ 48 13.60 +/- 0.36 64.922% * 26.2173% (0.98 0.02 0.02) = 75.450% kept HD21 ASN 75 - HA ARG+ 48 18.51 +/- 1.21 10.789% * 21.9472% (0.82 0.02 0.02) = 10.496% HN LEU 76 - HA ARG+ 48 17.03 +/- 0.45 16.884% * 8.9628% (0.33 0.02 0.02) = 6.708% HE21 GLN 8 - HA ARG+ 48 20.20 +/- 0.81 6.271% * 22.7922% (0.85 0.02 0.02) = 6.336% HN GLU- 30 - HA ARG+ 48 26.80 +/- 0.58 1.134% * 20.0805% (0.75 0.02 0.02) = 1.010% Distance limit 5.50 A violated in 20 structures by 8.10 A, eliminated. Peak unassigned. Peak 2274 (8.07, 4.05, 56.87 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 7.25, residual support = 272.5: O HN ARG+ 48 - HA ARG+ 48 2.83 +/- 0.05 99.997% * 99.0061% (0.71 7.25 272.54) = 100.000% kept HN ASP- 89 - HA ARG+ 48 18.18 +/- 1.14 0.002% * 0.3372% (0.88 0.02 0.02) = 0.000% HN MET 54 - HA ARG+ 48 18.90 +/- 0.24 0.001% * 0.3557% (0.93 0.02 0.02) = 0.000% HN LEU 22 - HA ARG+ 48 20.60 +/- 0.31 0.001% * 0.3011% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.06, 1.73, 32.28 ppm): 12 chemical-shift based assignments, quality = 0.963, support = 7.25, residual support = 272.5: O HN ARG+ 48 - HB2 ARG+ 48 2.40 +/- 0.28 82.442% * 98.5622% (0.96 7.25 272.54) = 99.989% kept HN PHE 28 - HB3 PRO 25 3.17 +/- 0.22 17.549% * 0.0508% (0.18 0.02 21.11) = 0.011% HN MET 54 - HB3 PRO 25 14.15 +/- 0.53 0.002% * 0.2227% (0.79 0.02 0.02) = 0.000% HN LEU 22 - HB3 PRO 25 12.93 +/- 0.13 0.004% * 0.0792% (0.28 0.02 0.02) = 0.000% HN ASP- 89 - HB3 PRO 25 16.90 +/- 1.39 0.001% * 0.1056% (0.37 0.02 0.02) = 0.000% HN ASP- 87 - HB3 PRO 25 17.14 +/- 1.25 0.001% * 0.1151% (0.41 0.02 0.02) = 0.000% HN MET 54 - HB2 ARG+ 48 19.93 +/- 0.36 0.000% * 0.2362% (0.84 0.02 0.02) = 0.000% HN ASP- 87 - HB2 ARG+ 48 18.06 +/- 1.35 0.001% * 0.1221% (0.43 0.02 0.02) = 0.000% HN ASP- 89 - HB2 ARG+ 48 20.31 +/- 1.03 0.000% * 0.1120% (0.40 0.02 0.02) = 0.000% HN LEU 22 - HB2 ARG+ 48 20.74 +/- 0.42 0.000% * 0.0841% (0.30 0.02 0.02) = 0.000% HN ARG+ 48 - HB3 PRO 25 27.41 +/- 0.63 0.000% * 0.2562% (0.91 0.02 0.02) = 0.000% HN PHE 28 - HB2 ARG+ 48 27.51 +/- 0.48 0.000% * 0.0539% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2276 (7.25, 0.94, 32.28 ppm): 3 chemical-shift based assignments, quality = 0.85, support = 8.08, residual support = 94.5: HN SER 49 - HB3 ARG+ 48 3.49 +/- 0.18 99.996% * 99.7033% (0.85 8.08 94.54) = 100.000% kept HN ILE 14 - HB3 ARG+ 48 20.54 +/- 1.04 0.003% * 0.2469% (0.85 0.02 0.02) = 0.000% QD PHE 36 - HB3 ARG+ 48 22.13 +/- 0.60 0.002% * 0.0498% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.06, 0.94, 32.28 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 7.25, residual support = 272.5: O HN ARG+ 48 - HB3 ARG+ 48 2.76 +/- 0.21 99.995% * 99.3867% (0.98 7.25 272.54) = 100.000% kept HN MET 54 - HB3 ARG+ 48 18.60 +/- 0.41 0.001% * 0.2382% (0.85 0.02 0.02) = 0.000% HN ASP- 87 - HB3 ARG+ 48 17.31 +/- 1.22 0.002% * 0.1231% (0.44 0.02 0.02) = 0.000% HN ASP- 89 - HB3 ARG+ 48 19.56 +/- 1.10 0.001% * 0.1129% (0.40 0.02 0.02) = 0.000% HN LEU 22 - HB3 ARG+ 48 19.22 +/- 0.58 0.001% * 0.0848% (0.30 0.02 0.02) = 0.000% HN PHE 28 - HB3 ARG+ 48 26.16 +/- 0.70 0.000% * 0.0543% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2278 (0.93, 1.47, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 7.0, residual support = 272.5: O T HB3 ARG+ 48 - HG2 ARG+ 48 2.88 +/- 0.13 99.915% * 99.1066% (0.94 7.00 272.54) = 100.000% kept QG2 VAL 52 - HG2 ARG+ 48 9.60 +/- 0.21 0.076% * 0.2685% (0.89 0.02 0.02) = 0.000% QD2 LEU 82 - HG2 ARG+ 48 13.98 +/- 0.63 0.008% * 0.2056% (0.68 0.02 0.02) = 0.000% QG2 ILE 14 - HG2 ARG+ 48 21.22 +/- 0.79 0.001% * 0.1575% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG2 ARG+ 48 25.21 +/- 0.99 0.000% * 0.1695% (0.56 0.02 0.02) = 0.000% QD1 LEU 26 - HG2 ARG+ 48 24.14 +/- 0.36 0.000% * 0.0924% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2279 (1.15, 1.47, 27.30 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 7.0, residual support = 272.5: O T HG3 ARG+ 48 - HG2 ARG+ 48 1.75 +/- 0.00 99.987% * 99.3823% (0.98 7.00 272.54) = 100.000% kept HB3 LEU 43 - HG2 ARG+ 48 7.99 +/- 0.43 0.012% * 0.2808% (0.97 0.02 0.02) = 0.000% QG2 VAL 65 - HG2 ARG+ 48 12.60 +/- 0.62 0.001% * 0.1507% (0.52 0.02 0.02) = 0.000% T HG3 ARG+ 88 - HG2 ARG+ 48 23.03 +/- 2.21 0.000% * 0.0884% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 56 - HG2 ARG+ 48 25.82 +/- 0.99 0.000% * 0.0977% (0.34 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2283 (7.25, 1.47, 27.30 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 7.75, residual support = 94.5: HN SER 49 - HG2 ARG+ 48 2.31 +/- 0.76 99.998% * 99.6910% (0.86 7.75 94.54) = 100.000% kept HN ILE 14 - HG2 ARG+ 48 21.94 +/- 0.70 0.001% * 0.2571% (0.86 0.02 0.02) = 0.000% QD PHE 36 - HG2 ARG+ 48 21.59 +/- 0.71 0.001% * 0.0519% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2284 (8.05, 1.47, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 7.57, residual support = 272.5: HN ARG+ 48 - HG2 ARG+ 48 4.23 +/- 0.26 99.934% * 99.4177% (0.96 7.57 272.54) = 100.000% kept HN ASP- 87 - HG2 ARG+ 48 17.37 +/- 1.18 0.024% * 0.1541% (0.56 0.02 0.02) = 0.000% HN MET 54 - HG2 ARG+ 48 18.19 +/- 0.33 0.017% * 0.2080% (0.76 0.02 0.02) = 0.000% HN ASP- 89 - HG2 ARG+ 48 19.18 +/- 1.19 0.013% * 0.0840% (0.31 0.02 0.02) = 0.000% HN LEU 22 - HG2 ARG+ 48 19.73 +/- 0.38 0.010% * 0.0606% (0.22 0.02 0.02) = 0.000% HN PHE 28 - HG2 ARG+ 48 26.52 +/- 0.51 0.002% * 0.0757% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2285 (4.04, 1.47, 27.30 ppm): 3 chemical-shift based assignments, quality = 0.828, support = 7.0, residual support = 272.5: O T HA ARG+ 48 - HG2 ARG+ 48 2.39 +/- 0.61 99.976% * 99.7042% (0.83 7.00 272.54) = 100.000% kept HA2 GLY 66 - HG2 ARG+ 48 12.08 +/- 0.38 0.024% * 0.1163% (0.34 0.02 0.02) = 0.000% HA2 GLY 98 - HG2 ARG+ 48 24.26 +/- 0.92 0.001% * 0.1794% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2286 (4.04, 1.15, 27.30 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 7.0, residual support = 272.5: O T HA ARG+ 48 - HG3 ARG+ 48 3.24 +/- 0.11 97.445% * 99.1312% (0.56 7.00 272.54) = 99.998% kept HB2 SER 46 - HG3 ARG+ 48 7.51 +/- 1.12 2.525% * 0.0772% (0.15 0.02 2.45) = 0.002% HA2 GLY 66 - HG3 ARG+ 48 12.57 +/- 0.48 0.030% * 0.3034% (0.61 0.02 0.02) = 0.000% HA2 GLY 98 - HG3 ARG+ 48 24.34 +/- 1.13 0.001% * 0.4006% (0.80 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 48 33.88 +/- 0.53 0.000% * 0.0876% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2287 (7.26, 1.15, 27.30 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 7.75, residual support = 94.5: HN SER 49 - HG3 ARG+ 48 3.71 +/- 0.18 99.996% * 99.6545% (0.99 7.75 94.54) = 100.000% kept HN ILE 14 - HG3 ARG+ 48 22.20 +/- 0.84 0.002% * 0.2570% (0.99 0.02 0.02) = 0.000% QD PHE 36 - HG3 ARG+ 48 22.78 +/- 0.68 0.002% * 0.0885% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2288 (8.05, 1.15, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 7.57, residual support = 272.5: HN ARG+ 48 - HG3 ARG+ 48 4.29 +/- 0.47 99.949% * 99.3715% (0.87 7.57 272.54) = 100.000% kept HN ASP- 87 - HG3 ARG+ 48 18.63 +/- 1.56 0.016% * 0.2197% (0.72 0.02 0.02) = 0.000% HN MET 54 - HG3 ARG+ 48 19.19 +/- 0.46 0.014% * 0.1835% (0.61 0.02 0.02) = 0.000% HN ASP- 89 - HG3 ARG+ 48 20.54 +/- 1.13 0.010% * 0.0599% (0.20 0.02 0.02) = 0.000% HN LEU 22 - HG3 ARG+ 48 20.34 +/- 0.71 0.009% * 0.0410% (0.14 0.02 0.02) = 0.000% HN PHE 28 - HG3 ARG+ 48 27.59 +/- 0.87 0.002% * 0.1244% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2289 (3.14, 2.96, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 6.64, residual support = 272.5: O HD2 ARG+ 48 - HD3 ARG+ 48 1.75 +/- 0.00 99.967% * 98.8439% (1.00 6.64 272.54) = 100.000% kept HB3 TYR 86 - HD3 ARG+ 88 7.11 +/- 0.88 0.033% * 0.0794% (0.27 0.02 0.02) = 0.000% HB3 TYR 86 - HD3 ARG+ 48 17.97 +/- 1.48 0.000% * 0.2918% (0.98 0.02 0.02) = 0.000% HB2 PHE 13 - HD3 ARG+ 48 19.17 +/- 1.14 0.000% * 0.2951% (0.99 0.02 0.02) = 0.000% QB HIS 99 - HD3 ARG+ 48 19.23 +/- 0.73 0.000% * 0.2583% (0.87 0.02 0.02) = 0.000% HD2 ARG+ 48 - HD3 ARG+ 88 24.73 +/- 2.03 0.000% * 0.0810% (0.27 0.02 0.02) = 0.000% HB2 PHE 13 - HD3 ARG+ 88 25.52 +/- 2.19 0.000% * 0.0803% (0.27 0.02 0.02) = 0.000% QB HIS 99 - HD3 ARG+ 88 26.59 +/- 1.39 0.000% * 0.0703% (0.24 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2290 (4.03, 2.96, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.308, support = 6.96, residual support = 272.5: HA ARG+ 48 - HD3 ARG+ 48 3.97 +/- 0.21 96.365% * 96.9794% (0.31 6.96 272.54) = 99.986% kept HB2 SER 46 - HD3 ARG+ 48 7.25 +/- 0.66 3.215% * 0.3080% (0.34 0.02 2.45) = 0.011% HA2 GLY 66 - HD3 ARG+ 48 10.04 +/- 0.34 0.404% * 0.7832% (0.87 0.02 0.02) = 0.003% HA2 GLY 98 - HD3 ARG+ 48 22.74 +/- 0.56 0.003% * 0.8850% (0.98 0.02 0.02) = 0.000% HA2 GLY 66 - HD3 ARG+ 88 22.69 +/- 2.36 0.004% * 0.2130% (0.24 0.02 0.02) = 0.000% HA ARG+ 48 - HD3 ARG+ 88 22.47 +/- 2.08 0.004% * 0.0758% (0.08 0.02 0.02) = 0.000% HB2 SER 46 - HD3 ARG+ 88 23.61 +/- 2.51 0.003% * 0.0838% (0.09 0.02 0.02) = 0.000% HA2 GLY 98 - HD3 ARG+ 88 27.18 +/- 1.31 0.001% * 0.2407% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 ARG+ 88 24.72 +/- 0.74 0.002% * 0.0922% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 ARG+ 48 31.19 +/- 0.24 0.000% * 0.3389% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2291 (4.78, 2.96, 43.81 ppm): 4 chemical-shift based assignments, quality = 0.708, support = 0.0158, residual support = 0.0158: HA THR 64 - HD3 ARG+ 48 17.22 +/- 0.27 56.108% * 53.9049% (0.89 0.02 0.02) = 79.133% kept HA TYR 81 - HD3 ARG+ 48 19.91 +/- 0.42 23.579% * 24.7104% (0.41 0.02 0.02) = 15.245% HA THR 64 - HD3 ARG+ 88 23.22 +/- 1.37 9.863% * 14.6631% (0.24 0.02 0.02) = 3.784% HA TYR 81 - HD3 ARG+ 88 23.00 +/- 1.35 10.450% * 6.7216% (0.11 0.02 0.02) = 1.838% Distance limit 5.50 A violated in 20 structures by 11.72 A, eliminated. Peak unassigned. Peak 2292 (6.34, 2.96, 43.81 ppm): 4 chemical-shift based assignments, quality = 0.217, support = 0.75, residual support = 1.5: QD TYR 31 - HD3 ARG+ 88 4.41 +/- 0.42 99.898% * 82.5684% (0.22 0.75 1.50) = 99.991% kept HD1 TRP 67 - HD3 ARG+ 48 14.71 +/- 0.55 0.084% * 7.3404% (0.72 0.02 0.02) = 0.008% QD TYR 31 - HD3 ARG+ 48 20.56 +/- 0.72 0.011% * 8.0944% (0.80 0.02 0.02) = 0.001% HD1 TRP 67 - HD3 ARG+ 88 22.93 +/- 1.49 0.006% * 1.9967% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2293 (6.99, 2.96, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.249, support = 2.61, residual support = 11.0: HH2 TRP 50 - HD3 ARG+ 48 4.22 +/- 0.14 90.455% * 90.8902% (0.25 2.61 11.02) = 99.893% kept HE ARG+ 90 - HD3 ARG+ 88 6.92 +/- 1.04 7.821% * 0.7589% (0.27 0.02 0.02) = 0.072% HN PHE 70 - HD3 ARG+ 48 8.47 +/- 0.36 1.435% * 1.6921% (0.61 0.02 0.02) = 0.029% HE3 TRP 67 - HD3 ARG+ 48 11.48 +/- 0.34 0.229% * 1.5794% (0.56 0.02 0.02) = 0.004% HE ARG+ 90 - HD3 ARG+ 48 18.75 +/- 0.65 0.012% * 2.7898% (1.00 0.02 0.02) = 0.000% QD TYR 97 - HD3 ARG+ 48 17.90 +/- 0.36 0.016% * 0.9516% (0.34 0.02 0.02) = 0.000% HE3 TRP 67 - HD3 ARG+ 88 19.41 +/- 1.74 0.012% * 0.4296% (0.15 0.02 0.02) = 0.000% QD TYR 97 - HD3 ARG+ 88 18.85 +/- 1.16 0.013% * 0.2589% (0.09 0.02 0.02) = 0.000% HN PHE 70 - HD3 ARG+ 88 23.65 +/- 1.89 0.003% * 0.4603% (0.16 0.02 0.02) = 0.000% HH2 TRP 50 - HD3 ARG+ 88 23.15 +/- 2.00 0.004% * 0.1892% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.35, 2.96, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.494, support = 0.0188, residual support = 0.0188: HN ASN 69 - HD3 ARG+ 48 10.41 +/- 0.43 78.942% * 27.7919% (0.52 0.02 0.02) = 94.098% kept HD21 ASN 29 - HD3 ARG+ 88 16.26 +/- 0.61 5.698% * 10.9812% (0.21 0.02 0.02) = 2.684% HE21 GLN 83 - HD3 ARG+ 88 14.51 +/- 1.29 12.542% * 2.8436% (0.05 0.02 0.02) = 1.530% HE21 GLN 83 - HD3 ARG+ 48 19.58 +/- 1.12 2.006% * 10.4538% (0.20 0.02 0.02) = 0.900% HD21 ASN 29 - HD3 ARG+ 48 25.56 +/- 0.85 0.374% * 40.3696% (0.76 0.02 0.02) = 0.647% HN ASN 69 - HD3 ARG+ 88 25.27 +/- 1.93 0.438% * 7.5599% (0.14 0.02 0.02) = 0.142% Distance limit 5.50 A violated in 20 structures by 4.91 A, eliminated. Peak unassigned. Peak 2295 (8.06, 2.96, 43.81 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 7.29, residual support = 272.4: HN ARG+ 48 - HD3 ARG+ 48 4.89 +/- 0.22 45.932% * 99.1518% (1.00 7.29 272.54) = 99.963% kept HN ASP- 89 - HD3 ARG+ 88 4.87 +/- 1.13 46.731% * 0.0305% (0.11 0.02 19.72) = 0.031% HN ASP- 87 - HD3 ARG+ 88 7.60 +/- 1.50 7.061% * 0.0332% (0.12 0.02 0.02) = 0.005% HN MET 54 - HD3 ARG+ 48 16.62 +/- 0.18 0.030% * 0.2364% (0.87 0.02 0.02) = 0.000% HN ASP- 87 - HD3 ARG+ 48 17.09 +/- 1.15 0.030% * 0.1222% (0.45 0.02 0.02) = 0.000% HN PHE 28 - HD3 ARG+ 88 13.02 +/- 0.66 0.142% * 0.0147% (0.05 0.02 0.02) = 0.000% HN LEU 22 - HD3 ARG+ 48 17.53 +/- 0.32 0.022% * 0.0841% (0.31 0.02 0.02) = 0.000% HN MET 54 - HD3 ARG+ 88 16.86 +/- 1.18 0.025% * 0.0643% (0.24 0.02 0.02) = 0.000% HN ASP- 89 - HD3 ARG+ 48 18.95 +/- 0.82 0.014% * 0.1120% (0.41 0.02 0.02) = 0.000% HN ARG+ 48 - HD3 ARG+ 88 23.30 +/- 2.16 0.004% * 0.0740% (0.27 0.02 0.02) = 0.000% HN LEU 22 - HD3 ARG+ 88 21.36 +/- 1.31 0.006% * 0.0229% (0.08 0.02 0.02) = 0.000% HN PHE 28 - HD3 ARG+ 48 25.01 +/- 0.43 0.003% * 0.0539% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2296 (3.14, 1.15, 27.30 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.67, residual support = 272.5: O T HD2 ARG+ 48 - HG3 ARG+ 48 2.48 +/- 0.15 99.999% * 99.1558% (1.00 6.67 272.54) = 100.000% kept T HB3 TYR 86 - HG3 ARG+ 48 19.90 +/- 1.76 0.001% * 0.2915% (0.98 0.02 0.02) = 0.000% QB HIS 99 - HG3 ARG+ 48 20.36 +/- 1.18 0.000% * 0.2580% (0.87 0.02 0.02) = 0.000% HB2 PHE 13 - HG3 ARG+ 48 21.59 +/- 1.33 0.000% * 0.2947% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2298 (8.06, 3.14, 43.81 ppm): 12 chemical-shift based assignments, quality = 0.22, support = 1.63, residual support = 5.68: HN ASP- 87 - HB3 TYR 86 3.57 +/- 0.49 75.211% * 13.3748% (0.40 2.95 10.31) = 55.067% kept HN ARG+ 48 - HD2 ARG+ 48 5.19 +/- 0.16 9.579% * 85.5581% (1.00 7.59 272.54) = 44.864% HN ASP- 89 - HB3 TYR 86 5.28 +/- 1.56 15.067% * 0.0831% (0.37 0.02 0.02) = 0.069% HN MET 54 - HB3 TYR 86 14.21 +/- 1.49 0.029% * 0.1752% (0.77 0.02 0.02) = 0.000% HN PHE 28 - HB3 TYR 86 11.98 +/- 0.95 0.081% * 0.0400% (0.18 0.02 0.02) = 0.000% HN ARG+ 48 - HB3 TYR 86 18.09 +/- 1.39 0.006% * 0.2016% (0.89 0.02 0.02) = 0.000% HN MET 54 - HD2 ARG+ 48 17.86 +/- 0.33 0.006% * 0.1961% (0.87 0.02 0.02) = 0.000% HN LEU 22 - HB3 TYR 86 17.09 +/- 1.17 0.009% * 0.0624% (0.28 0.02 0.02) = 0.000% HN ASP- 87 - HD2 ARG+ 48 18.70 +/- 1.23 0.005% * 0.1014% (0.45 0.02 0.02) = 0.000% HN LEU 22 - HD2 ARG+ 48 18.43 +/- 0.50 0.005% * 0.0698% (0.31 0.02 0.02) = 0.000% HN ASP- 89 - HD2 ARG+ 48 20.59 +/- 0.83 0.002% * 0.0929% (0.41 0.02 0.02) = 0.000% HN PHE 28 - HD2 ARG+ 48 26.47 +/- 0.52 0.001% * 0.0447% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2299 (7.25, 3.14, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 8.06, residual support = 94.5: HN SER 49 - HD2 ARG+ 48 4.14 +/- 0.13 99.267% * 99.2195% (0.87 8.06 94.54) = 100.000% kept QD PHE 36 - HB3 TYR 86 9.96 +/- 1.13 0.685% * 0.0444% (0.16 0.02 0.02) = 0.000% HN SER 49 - HB3 TYR 86 16.57 +/- 1.52 0.028% * 0.2201% (0.77 0.02 0.02) = 0.000% HN ILE 14 - HD2 ARG+ 48 20.20 +/- 0.51 0.008% * 0.2462% (0.87 0.02 0.02) = 0.000% HN ILE 14 - HB3 TYR 86 20.14 +/- 0.88 0.008% * 0.2201% (0.77 0.02 0.02) = 0.000% QD PHE 36 - HD2 ARG+ 48 22.28 +/- 0.53 0.004% * 0.0497% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2300 (6.99, 3.14, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.221, support = 2.3, residual support = 11.0: HZ2 TRP 50 - HD2 ARG+ 48 3.54 +/- 0.42 90.826% * 85.3451% (0.22 2.31 11.02) = 99.696% kept HE ARG+ 90 - HB3 TYR 86 6.09 +/- 1.43 8.607% * 2.6590% (0.80 0.02 0.02) = 0.294% HN PHE 70 - HD2 ARG+ 48 8.88 +/- 0.42 0.433% * 1.1317% (0.34 0.02 0.02) = 0.006% HE3 TRP 67 - HD2 ARG+ 48 12.49 +/- 0.41 0.053% * 2.7713% (0.83 0.02 0.02) = 0.002% HE3 TRP 67 - HB3 TYR 86 13.88 +/- 1.18 0.029% * 2.4765% (0.74 0.02 0.02) = 0.001% QD TYR 97 - HB3 TYR 86 13.67 +/- 0.57 0.033% * 0.4575% (0.14 0.02 0.02) = 0.000% HE ARG+ 90 - HD2 ARG+ 48 20.38 +/- 0.68 0.003% * 2.9755% (0.89 0.02 0.02) = 0.000% HN PHE 70 - HB3 TYR 86 18.21 +/- 1.31 0.006% * 1.0114% (0.30 0.02 0.02) = 0.000% HZ2 TRP 50 - HB3 TYR 86 19.03 +/- 1.32 0.005% * 0.6601% (0.20 0.02 0.02) = 0.000% QD TYR 97 - HD2 ARG+ 48 18.71 +/- 0.52 0.005% * 0.5119% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2301 (4.04, 3.14, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.565, support = 6.67, residual support = 272.5: HA ARG+ 48 - HD2 ARG+ 48 4.63 +/- 0.14 92.349% * 98.0289% (0.56 6.67 272.54) = 99.991% kept HB2 SER 46 - HD2 ARG+ 48 7.50 +/- 0.81 6.857% * 0.0801% (0.15 0.02 2.45) = 0.006% HA2 GLY 66 - HD2 ARG+ 48 10.67 +/- 0.47 0.677% * 0.3151% (0.61 0.02 0.02) = 0.002% HA ARG+ 48 - HB3 TYR 86 17.70 +/- 1.49 0.034% * 0.2628% (0.50 0.02 0.02) = 0.000% HA2 GLY 66 - HB3 TYR 86 18.14 +/- 1.67 0.030% * 0.2815% (0.54 0.02 0.02) = 0.000% HA2 GLY 98 - HB3 TYR 86 21.39 +/- 0.62 0.010% * 0.3717% (0.71 0.02 0.02) = 0.000% HA2 GLY 98 - HD2 ARG+ 48 23.24 +/- 0.70 0.006% * 0.4159% (0.80 0.02 0.02) = 0.000% HB2 SER 46 - HB3 TYR 86 17.84 +/- 1.64 0.033% * 0.0716% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 TYR 86 24.28 +/- 1.06 0.005% * 0.0813% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 ARG+ 48 32.30 +/- 0.40 0.001% * 0.0910% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2302 (8.11, 5.69, 56.55 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 2.53, residual support = 27.4: HE3 TRP 50 - HA SER 49 2.28 +/- 0.21 100.000% *100.0000% (0.30 2.53 27.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.12, 4.05, 56.87 ppm): 7 chemical-shift based assignments, quality = 0.403, support = 7.0, residual support = 272.5: O T HG3 ARG+ 48 - HA ARG+ 48 3.24 +/- 0.11 98.975% * 97.6217% (0.40 7.00 272.54) = 99.998% kept HB3 LEU 43 - HA ARG+ 48 7.02 +/- 0.29 0.982% * 0.1692% (0.24 0.02 0.02) = 0.002% QG2 VAL 65 - HA ARG+ 48 14.04 +/- 0.64 0.016% * 0.6418% (0.93 0.02 0.02) = 0.000% HG13 ILE 95 - HA ARG+ 48 13.24 +/- 0.44 0.022% * 0.2789% (0.40 0.02 0.02) = 0.000% QG2 ILE 38 - HA ARG+ 48 17.85 +/- 0.83 0.004% * 0.4927% (0.71 0.02 0.02) = 0.000% HG3 ARG+ 88 - HA ARG+ 48 21.90 +/- 2.22 0.001% * 0.6769% (0.98 0.02 0.02) = 0.000% HG13 ILE 14 - HA ARG+ 48 25.56 +/- 0.84 0.000% * 0.1188% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2304 (1.47, 0.94, 32.28 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 7.0, residual support = 272.5: O T HG2 ARG+ 48 - HB3 ARG+ 48 2.88 +/- 0.13 99.979% * 98.8911% (0.88 7.00 272.54) = 100.000% kept HG3 LYS+ 72 - HB3 ARG+ 48 13.74 +/- 0.69 0.009% * 0.1784% (0.55 0.02 0.02) = 0.000% HG12 ILE 95 - HB3 ARG+ 48 14.12 +/- 0.67 0.008% * 0.1911% (0.59 0.02 0.02) = 0.000% HB3 PHE 84 - HB3 ARG+ 48 17.29 +/- 0.95 0.002% * 0.3088% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 17 - HB3 ARG+ 48 20.38 +/- 1.26 0.001% * 0.1784% (0.55 0.02 0.02) = 0.000% HB3 GLU- 23 - HB3 ARG+ 48 23.63 +/- 0.65 0.000% * 0.2523% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2305 (1.12, 0.94, 32.28 ppm): 7 chemical-shift based assignments, quality = 0.403, support = 7.0, residual support = 272.5: O T HG3 ARG+ 48 - HB3 ARG+ 48 2.85 +/- 0.04 99.596% * 97.6217% (0.40 7.00 272.54) = 99.999% kept HB3 LEU 43 - HB3 ARG+ 48 7.41 +/- 0.61 0.375% * 0.1692% (0.24 0.02 0.02) = 0.001% QG2 VAL 65 - HB3 ARG+ 48 12.78 +/- 0.66 0.013% * 0.6418% (0.93 0.02 0.02) = 0.000% HG13 ILE 95 - HB3 ARG+ 48 12.63 +/- 0.66 0.014% * 0.2789% (0.40 0.02 0.02) = 0.000% QG2 ILE 38 - HB3 ARG+ 48 18.99 +/- 0.75 0.001% * 0.4927% (0.71 0.02 0.02) = 0.000% HG3 ARG+ 88 - HB3 ARG+ 48 23.14 +/- 2.28 0.001% * 0.6769% (0.98 0.02 0.02) = 0.000% T HG13 ILE 14 - HB3 ARG+ 48 23.64 +/- 1.09 0.000% * 0.1188% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2306 (3.14, 1.47, 27.30 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 6.67, residual support = 272.5: O T HD2 ARG+ 48 - HG2 ARG+ 48 2.98 +/- 0.20 99.995% * 99.0567% (0.94 6.67 272.54) = 100.000% kept T HB3 TYR 86 - HG2 ARG+ 48 18.68 +/- 1.43 0.002% * 0.3113% (0.98 0.02 0.02) = 0.000% QB HIS 99 - HG2 ARG+ 48 20.53 +/- 1.07 0.001% * 0.3078% (0.97 0.02 0.02) = 0.000% HB2 PHE 13 - HG2 ARG+ 48 21.41 +/- 1.19 0.001% * 0.2817% (0.89 0.02 0.02) = 0.000% HD3 ARG+ 90 - HG2 ARG+ 48 19.75 +/- 1.17 0.001% * 0.0425% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2307 (2.95, 1.15, 27.30 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 6.96, residual support = 272.5: O HD3 ARG+ 48 - HG3 ARG+ 48 2.98 +/- 0.20 99.996% * 98.2245% (0.89 6.96 272.54) = 100.000% kept HB2 ASP- 89 - HG3 ARG+ 48 19.01 +/- 0.87 0.002% * 0.3140% (1.00 0.02 0.02) = 0.000% QE LYS+ 55 - HG3 ARG+ 48 20.19 +/- 0.60 0.001% * 0.3140% (1.00 0.02 0.02) = 0.000% QE LYS+ 17 - HG3 ARG+ 48 20.95 +/- 1.42 0.001% * 0.2977% (0.94 0.02 0.02) = 0.000% HB3 PHE 9 - HG3 ARG+ 48 23.68 +/- 1.05 0.000% * 0.2629% (0.83 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG3 ARG+ 48 24.81 +/- 2.07 0.000% * 0.2730% (0.87 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG3 ARG+ 48 30.45 +/- 1.86 0.000% * 0.3140% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2308 (2.95, 1.47, 27.30 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 6.96, residual support = 272.5: O HD3 ARG+ 48 - HG2 ARG+ 48 2.61 +/- 0.13 99.997% * 98.2245% (0.89 6.96 272.54) = 100.000% kept HB2 ASP- 89 - HG2 ARG+ 48 17.61 +/- 0.92 0.001% * 0.3140% (0.99 0.02 0.02) = 0.000% QE LYS+ 55 - HG2 ARG+ 48 19.35 +/- 0.85 0.001% * 0.3140% (0.99 0.02 0.02) = 0.000% QE LYS+ 17 - HG2 ARG+ 48 20.56 +/- 1.32 0.000% * 0.2977% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG2 ARG+ 48 23.47 +/- 2.13 0.000% * 0.2730% (0.86 0.02 0.02) = 0.000% HB3 PHE 9 - HG2 ARG+ 48 22.68 +/- 0.56 0.000% * 0.2629% (0.83 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 ARG+ 48 29.60 +/- 1.52 0.000% * 0.3140% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2309 (1.48, 1.15, 27.30 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 7.0, residual support = 272.5: O T HG2 ARG+ 48 - HG3 ARG+ 48 1.75 +/- 0.00 99.999% * 98.9825% (0.96 7.00 272.54) = 100.000% kept HG12 ILE 95 - HG3 ARG+ 48 16.31 +/- 1.15 0.000% * 0.2828% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 72 - HG3 ARG+ 48 14.77 +/- 0.59 0.000% * 0.0580% (0.20 0.02 0.02) = 0.000% HB3 PHE 84 - HG3 ARG+ 48 19.06 +/- 1.07 0.000% * 0.1896% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 17 - HG3 ARG+ 48 21.74 +/- 1.29 0.000% * 0.2772% (0.94 0.02 0.02) = 0.000% HB3 GLU- 23 - HG3 ARG+ 48 25.10 +/- 0.86 0.000% * 0.1100% (0.37 0.02 0.02) = 0.000% HG3 PRO 25 - HG3 ARG+ 48 26.49 +/- 0.96 0.000% * 0.1000% (0.34 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2310 (1.71, 1.15, 27.30 ppm): 9 chemical-shift based assignments, quality = 0.763, support = 7.0, residual support = 272.5: O HB2 ARG+ 48 - HG3 ARG+ 48 2.33 +/- 0.20 99.999% * 98.4416% (0.76 7.00 272.54) = 100.000% kept HG12 ILE 38 - HG3 ARG+ 48 22.73 +/- 0.99 0.000% * 0.3192% (0.87 0.02 0.02) = 0.000% HB2 GLU- 23 - HG3 ARG+ 48 25.60 +/- 0.83 0.000% * 0.3397% (0.92 0.02 0.02) = 0.000% QB GLU- 30 - HG3 ARG+ 48 25.81 +/- 0.81 0.000% * 0.2528% (0.69 0.02 0.02) = 0.000% HB ILE 14 - HG3 ARG+ 48 24.21 +/- 1.02 0.000% * 0.1136% (0.31 0.02 0.02) = 0.000% QD LYS+ 60 - HG3 ARG+ 48 26.74 +/- 1.98 0.000% * 0.1513% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 ARG+ 48 22.13 +/- 0.52 0.000% * 0.0645% (0.17 0.02 0.02) = 0.000% HB3 PRO 25 - HG3 ARG+ 48 28.36 +/- 0.89 0.000% * 0.1381% (0.37 0.02 0.02) = 0.000% HG LEU 26 - HG3 ARG+ 48 30.85 +/- 1.33 0.000% * 0.1791% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.71, 1.47, 27.30 ppm): 9 chemical-shift based assignments, quality = 0.757, support = 7.0, residual support = 272.5: O HB2 ARG+ 48 - HG2 ARG+ 48 2.82 +/- 0.13 99.998% * 98.4416% (0.76 7.00 272.54) = 100.000% kept HG12 ILE 38 - HG2 ARG+ 48 21.40 +/- 1.12 0.001% * 0.3192% (0.86 0.02 0.02) = 0.000% T HB2 GLU- 23 - HG2 ARG+ 48 24.97 +/- 0.46 0.000% * 0.3397% (0.91 0.02 0.02) = 0.000% QB GLU- 30 - HG2 ARG+ 48 24.69 +/- 0.65 0.000% * 0.2528% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 ARG+ 48 21.26 +/- 0.55 0.001% * 0.0645% (0.17 0.02 0.02) = 0.000% HB ILE 14 - HG2 ARG+ 48 23.90 +/- 0.86 0.000% * 0.1136% (0.31 0.02 0.02) = 0.000% QD LYS+ 60 - HG2 ARG+ 48 26.05 +/- 1.75 0.000% * 0.1513% (0.41 0.02 0.02) = 0.000% HB3 PRO 25 - HG2 ARG+ 48 27.39 +/- 0.58 0.000% * 0.1381% (0.37 0.02 0.02) = 0.000% HG LEU 26 - HG2 ARG+ 48 29.86 +/- 1.05 0.000% * 0.1791% (0.48 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2312 (0.93, 1.15, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 7.0, residual support = 272.5: O T HB3 ARG+ 48 - HG3 ARG+ 48 2.85 +/- 0.04 99.944% * 99.1066% (0.94 7.00 272.54) = 100.000% kept QG2 VAL 52 - HG3 ARG+ 48 10.31 +/- 0.44 0.048% * 0.2685% (0.89 0.02 0.02) = 0.000% QD2 LEU 82 - HG3 ARG+ 48 14.27 +/- 0.92 0.007% * 0.2056% (0.69 0.02 0.02) = 0.000% QG2 ILE 14 - HG3 ARG+ 48 21.41 +/- 0.94 0.001% * 0.1575% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG3 ARG+ 48 26.21 +/- 1.03 0.000% * 0.1695% (0.56 0.02 0.02) = 0.000% QD1 LEU 26 - HG3 ARG+ 48 24.93 +/- 0.67 0.000% * 0.0924% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2313 (0.93, 3.14, 43.81 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 6.67, residual support = 272.5: O HB3 ARG+ 48 - HD2 ARG+ 48 2.66 +/- 0.39 99.762% * 98.0569% (0.80 6.67 272.54) = 99.999% kept QG2 VAL 52 - HD2 ARG+ 48 9.01 +/- 0.34 0.142% * 0.2667% (0.72 0.02 0.02) = 0.000% QG2 VAL 52 - HB3 TYR 86 11.11 +/- 1.23 0.046% * 0.2383% (0.65 0.02 0.02) = 0.000% QD2 LEU 82 - HD2 ARG+ 48 12.88 +/- 0.53 0.019% * 0.1788% (0.49 0.02 0.02) = 0.000% QD2 LEU 82 - HB3 TYR 86 12.74 +/- 0.85 0.018% * 0.1598% (0.43 0.02 0.02) = 0.000% QD1 LEU 26 - HB3 TYR 86 14.42 +/- 0.82 0.006% * 0.1598% (0.43 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 TYR 86 18.45 +/- 1.42 0.001% * 0.2628% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB3 TYR 86 17.42 +/- 1.85 0.003% * 0.1232% (0.33 0.02 0.02) = 0.000% QG2 ILE 14 - HD2 ARG+ 48 19.67 +/- 0.61 0.001% * 0.1253% (0.34 0.02 0.02) = 0.000% QG2 ILE 14 - HB3 TYR 86 19.50 +/- 1.01 0.001% * 0.1120% (0.30 0.02 0.02) = 0.000% QD1 LEU 26 - HD2 ARG+ 48 23.69 +/- 0.38 0.000% * 0.1788% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 56 - HD2 ARG+ 48 24.83 +/- 1.06 0.000% * 0.1378% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.14, 3.14, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 6.67, residual support = 272.5: O T HG3 ARG+ 48 - HD2 ARG+ 48 2.48 +/- 0.15 99.485% * 98.0017% (0.83 6.67 272.54) = 99.999% kept HG3 ARG+ 88 - HB3 TYR 86 6.58 +/- 0.75 0.397% * 0.2283% (0.65 0.02 0.02) = 0.001% HB3 LEU 43 - HD2 ARG+ 48 8.81 +/- 0.52 0.062% * 0.2276% (0.65 0.02 0.02) = 0.000% QG2 VAL 65 - HD2 ARG+ 48 11.19 +/- 0.57 0.013% * 0.3248% (0.92 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 TYR 86 11.15 +/- 1.52 0.019% * 0.2034% (0.58 0.02 0.02) = 0.000% QG2 ILE 38 - HB3 TYR 86 10.97 +/- 1.63 0.022% * 0.0971% (0.28 0.02 0.02) = 0.000% QG2 VAL 65 - HB3 TYR 86 18.17 +/- 1.21 0.001% * 0.2903% (0.82 0.02 0.02) = 0.000% T HG3 ARG+ 48 - HB3 TYR 86 19.90 +/- 1.76 0.001% * 0.2627% (0.74 0.02 0.02) = 0.000% QG2 ILE 38 - HD2 ARG+ 48 19.05 +/- 0.83 0.001% * 0.1086% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 88 - HD2 ARG+ 48 24.35 +/- 2.20 0.000% * 0.2555% (0.72 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2315 (1.48, 3.14, 43.81 ppm): 14 chemical-shift based assignments, quality = 0.963, support = 6.67, residual support = 272.5: O T HG2 ARG+ 48 - HD2 ARG+ 48 2.98 +/- 0.20 99.113% * 97.7409% (0.96 6.67 272.54) = 99.998% kept HB3 PHE 84 - HB3 TYR 86 6.96 +/- 0.70 0.787% * 0.1756% (0.58 0.02 0.02) = 0.001% HG12 ILE 95 - HB3 TYR 86 10.83 +/- 0.66 0.047% * 0.2620% (0.86 0.02 0.02) = 0.000% HG3 PRO 25 - HB3 TYR 86 12.99 +/- 1.16 0.019% * 0.0926% (0.30 0.02 0.02) = 0.000% HG12 ILE 95 - HD2 ARG+ 48 15.81 +/- 0.68 0.005% * 0.2931% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 72 - HD2 ARG+ 48 12.52 +/- 0.39 0.019% * 0.0601% (0.20 0.02 0.02) = 0.000% T HG2 ARG+ 48 - HB3 TYR 86 18.68 +/- 1.43 0.002% * 0.2620% (0.86 0.02 0.02) = 0.000% HB3 PHE 84 - HD2 ARG+ 48 18.05 +/- 0.71 0.002% * 0.1965% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 17 - HB3 TYR 86 19.47 +/- 1.33 0.001% * 0.2568% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 17 - HD2 ARG+ 48 19.70 +/- 0.98 0.001% * 0.2873% (0.94 0.02 0.02) = 0.000% HB3 GLU- 23 - HB3 TYR 86 17.88 +/- 0.97 0.002% * 0.1019% (0.33 0.02 0.02) = 0.000% HB3 GLU- 23 - HD2 ARG+ 48 23.27 +/- 0.53 0.000% * 0.1140% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB3 TYR 86 22.39 +/- 1.16 0.001% * 0.0537% (0.18 0.02 0.02) = 0.000% HG3 PRO 25 - HD2 ARG+ 48 25.14 +/- 0.76 0.000% * 0.1036% (0.34 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2316 (1.71, 3.14, 43.81 ppm): 18 chemical-shift based assignments, quality = 0.763, support = 6.67, residual support = 272.5: O HB2 ARG+ 48 - HD2 ARG+ 48 3.35 +/- 0.10 99.748% * 96.6980% (0.76 6.67 272.54) = 99.999% kept QB GLU- 30 - HB3 TYR 86 10.28 +/- 0.73 0.137% * 0.2329% (0.61 0.02 0.02) = 0.000% HG12 ILE 38 - HB3 TYR 86 11.99 +/- 1.45 0.063% * 0.2942% (0.77 0.02 0.02) = 0.000% HB3 PRO 25 - HB3 TYR 86 13.88 +/- 1.11 0.023% * 0.1273% (0.33 0.02 0.02) = 0.000% HB2 GLU- 23 - HB3 TYR 86 18.68 +/- 0.97 0.004% * 0.3130% (0.82 0.02 0.02) = 0.000% HG LEU 26 - HB3 TYR 86 17.58 +/- 1.00 0.005% * 0.1651% (0.43 0.02 0.02) = 0.000% HB2 ARG+ 48 - HB3 TYR 86 19.42 +/- 1.49 0.003% * 0.2592% (0.68 0.02 0.02) = 0.000% QD LYS+ 60 - HB3 TYR 86 18.27 +/- 1.54 0.004% * 0.1394% (0.37 0.02 0.02) = 0.000% HG12 ILE 38 - HD2 ARG+ 48 22.30 +/- 0.83 0.001% * 0.3292% (0.87 0.02 0.02) = 0.000% HB2 GLU- 23 - HD2 ARG+ 48 23.74 +/- 0.52 0.001% * 0.3503% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 TYR 86 18.31 +/- 1.40 0.004% * 0.0594% (0.16 0.02 0.02) = 0.000% HB ILE 14 - HB3 TYR 86 21.13 +/- 1.24 0.002% * 0.1047% (0.28 0.02 0.02) = 0.000% QB GLU- 30 - HD2 ARG+ 48 25.17 +/- 0.51 0.001% * 0.2607% (0.69 0.02 0.02) = 0.000% HB ILE 14 - HD2 ARG+ 48 22.19 +/- 0.63 0.001% * 0.1171% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 55 - HD2 ARG+ 48 20.62 +/- 0.57 0.002% * 0.0665% (0.17 0.02 0.02) = 0.000% QD LYS+ 60 - HD2 ARG+ 48 25.18 +/- 1.81 0.001% * 0.1560% (0.41 0.02 0.02) = 0.000% HB3 PRO 25 - HD2 ARG+ 48 27.06 +/- 0.66 0.000% * 0.1424% (0.37 0.02 0.02) = 0.000% HG LEU 26 - HD2 ARG+ 48 29.43 +/- 1.07 0.000% * 0.1847% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2317 (0.29, 2.96, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.227, support = 2.96, residual support = 36.3: QG1 VAL 7 - HD3 ARG+ 88 4.22 +/- 0.77 98.893% * 96.1677% (0.23 2.96 36.27) = 99.993% kept QG1 VAL 71 - HD3 ARG+ 48 10.51 +/- 0.47 0.609% * 0.5665% (0.20 0.02 0.02) = 0.004% QD1 LEU 63 - HD3 ARG+ 48 11.33 +/- 0.24 0.391% * 0.5665% (0.20 0.02 0.02) = 0.002% QG1 VAL 7 - HD3 ARG+ 48 18.15 +/- 1.03 0.026% * 2.3911% (0.83 0.02 0.02) = 0.001% QD1 LEU 63 - HD3 ARG+ 88 14.85 +/- 1.28 0.067% * 0.1541% (0.05 0.02 0.02) = 0.000% QG1 VAL 71 - HD3 ARG+ 88 19.24 +/- 1.36 0.014% * 0.1541% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2318 (0.47, 2.96, 43.81 ppm): 2 chemical-shift based assignments, quality = 0.0367, support = 4.43, residual support = 36.3: QG2 VAL 7 - HD3 ARG+ 88 3.48 +/- 0.81 99.985% * 98.3664% (0.04 4.43 36.27) = 100.000% kept QG2 VAL 7 - HD3 ARG+ 48 16.64 +/- 0.91 0.015% * 1.6336% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2319 (0.93, 2.96, 43.81 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 6.96, residual support = 272.5: O HB3 ARG+ 48 - HD3 ARG+ 48 2.49 +/- 0.45 99.793% * 98.8328% (0.80 6.96 272.54) = 99.999% kept QG2 VAL 52 - HD3 ARG+ 48 7.99 +/- 0.22 0.177% * 0.2575% (0.72 0.02 0.02) = 0.000% QD2 LEU 82 - HD3 ARG+ 48 12.21 +/- 0.43 0.017% * 0.1726% (0.49 0.02 0.02) = 0.000% QG2 VAL 52 - HD3 ARG+ 88 15.10 +/- 1.49 0.004% * 0.0701% (0.20 0.02 0.02) = 0.000% T QD1 LEU 26 - HD3 ARG+ 88 15.56 +/- 0.54 0.003% * 0.0470% (0.13 0.02 0.02) = 0.000% T QG2 ILE 14 - HD3 ARG+ 48 19.26 +/- 0.49 0.001% * 0.1210% (0.34 0.02 0.02) = 0.000% QD2 LEU 82 - HD3 ARG+ 88 17.79 +/- 1.31 0.001% * 0.0470% (0.13 0.02 0.02) = 0.000% T QD1 LEU 26 - HD3 ARG+ 48 22.63 +/- 0.32 0.000% * 0.1726% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 56 - HD3 ARG+ 88 18.45 +/- 1.32 0.001% * 0.0362% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 56 - HD3 ARG+ 48 23.61 +/- 1.01 0.000% * 0.1331% (0.37 0.02 0.02) = 0.000% HB3 ARG+ 48 - HD3 ARG+ 88 23.69 +/- 2.12 0.000% * 0.0772% (0.22 0.02 0.02) = 0.000% T QG2 ILE 14 - HD3 ARG+ 88 23.58 +/- 1.16 0.000% * 0.0329% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2320 (1.13, 2.96, 43.81 ppm): 12 chemical-shift based assignments, quality = 0.445, support = 4.8, residual support = 188.0: O T HG3 ARG+ 48 - HD3 ARG+ 48 2.98 +/- 0.20 29.235% * 83.1039% (0.65 6.96 272.54) = 68.976% kept O T HG3 ARG+ 88 - HD3 ARG+ 88 2.54 +/- 0.24 70.553% * 15.4880% (0.24 3.44 105.06) = 31.023% HB3 LEU 43 - HD3 ARG+ 48 7.28 +/- 0.39 0.147% * 0.1655% (0.45 0.02 0.02) = 0.001% QG2 VAL 65 - HD3 ARG+ 48 10.96 +/- 0.57 0.013% * 0.3683% (1.00 0.02 0.02) = 0.000% QG2 ILE 38 - HD3 ARG+ 88 9.29 +/- 0.92 0.045% * 0.0489% (0.13 0.02 0.02) = 0.000% T HG13 ILE 95 - HD3 ARG+ 48 13.13 +/- 0.49 0.004% * 0.0822% (0.22 0.02 0.02) = 0.000% QG2 ILE 38 - HD3 ARG+ 48 17.79 +/- 0.82 0.001% * 0.1797% (0.49 0.02 0.02) = 0.000% HB3 LEU 43 - HD3 ARG+ 88 16.60 +/- 1.91 0.001% * 0.0450% (0.12 0.02 0.02) = 0.000% T HG3 ARG+ 88 - HD3 ARG+ 48 22.71 +/- 2.22 0.000% * 0.3310% (0.89 0.02 0.02) = 0.000% QG2 VAL 65 - HD3 ARG+ 88 21.73 +/- 1.51 0.000% * 0.1002% (0.27 0.02 0.02) = 0.000% T HG13 ILE 95 - HD3 ARG+ 88 17.60 +/- 1.62 0.001% * 0.0224% (0.06 0.02 0.02) = 0.000% T HG3 ARG+ 48 - HD3 ARG+ 88 24.81 +/- 2.07 0.000% * 0.0650% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2321 (1.47, 2.96, 43.81 ppm): 12 chemical-shift based assignments, quality = 0.895, support = 6.96, residual support = 272.5: O T HG2 ARG+ 48 - HD3 ARG+ 48 2.61 +/- 0.13 99.970% * 98.5099% (0.89 6.96 272.54) = 100.000% kept HG3 LYS+ 72 - HD3 ARG+ 48 12.64 +/- 0.33 0.008% * 0.1787% (0.56 0.02 0.02) = 0.000% HB3 PHE 84 - HD3 ARG+ 88 12.58 +/- 1.48 0.013% * 0.0842% (0.27 0.02 0.02) = 0.000% HG12 ILE 95 - HD3 ARG+ 48 14.67 +/- 0.52 0.003% * 0.1914% (0.61 0.02 0.02) = 0.000% HB3 PHE 84 - HD3 ARG+ 48 16.62 +/- 0.66 0.002% * 0.3094% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 17 - HD3 ARG+ 48 19.01 +/- 1.05 0.001% * 0.1787% (0.56 0.02 0.02) = 0.000% HG12 ILE 95 - HD3 ARG+ 88 16.92 +/- 1.52 0.002% * 0.0521% (0.16 0.02 0.02) = 0.000% HB3 GLU- 23 - HD3 ARG+ 48 22.30 +/- 0.38 0.000% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 GLU- 23 - HD3 ARG+ 88 21.83 +/- 1.02 0.000% * 0.0687% (0.22 0.02 0.02) = 0.000% T HG2 ARG+ 48 - HD3 ARG+ 88 23.47 +/- 2.13 0.000% * 0.0770% (0.24 0.02 0.02) = 0.000% T HG3 LYS+ 17 - HD3 ARG+ 88 24.29 +/- 1.42 0.000% * 0.0486% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HD3 ARG+ 88 28.08 +/- 1.75 0.000% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2322 (1.71, 2.96, 43.81 ppm): 18 chemical-shift based assignments, quality = 0.565, support = 6.96, residual support = 272.5: O HB2 ARG+ 48 - HD3 ARG+ 48 3.61 +/- 0.22 98.928% * 97.0715% (0.56 6.96 272.54) = 99.999% kept T QB GLU- 30 - HD3 ARG+ 88 8.23 +/- 0.72 0.857% * 0.1162% (0.24 0.02 0.02) = 0.001% HG12 ILE 38 - HD3 ARG+ 88 10.74 +/- 0.84 0.167% * 0.0921% (0.19 0.02 0.02) = 0.000% HG12 ILE 38 - HD3 ARG+ 48 20.77 +/- 0.83 0.003% * 0.3384% (0.69 0.02 0.02) = 0.000% HB2 GLU- 23 - HD3 ARG+ 48 22.79 +/- 0.38 0.002% * 0.4916% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 55 - HD3 ARG+ 48 19.59 +/- 0.54 0.004% * 0.1521% (0.31 0.02 0.02) = 0.000% T HG LEU 26 - HD3 ARG+ 88 18.33 +/- 0.80 0.006% * 0.0921% (0.19 0.02 0.02) = 0.000% T QB GLU- 30 - HD3 ARG+ 48 23.75 +/- 0.50 0.001% * 0.4273% (0.87 0.02 0.02) = 0.000% HB3 PRO 25 - HD3 ARG+ 88 15.74 +/- 0.81 0.016% * 0.0298% (0.06 0.02 0.02) = 0.000% QD LYS+ 60 - HD3 ARG+ 48 24.23 +/- 1.76 0.001% * 0.2988% (0.61 0.02 0.02) = 0.000% QD LYS+ 60 - HD3 ARG+ 88 20.35 +/- 0.96 0.003% * 0.0813% (0.16 0.02 0.02) = 0.000% HB2 GLU- 23 - HD3 ARG+ 88 22.34 +/- 0.98 0.002% * 0.1337% (0.27 0.02 0.02) = 0.000% HB ILE 14 - HD3 ARG+ 48 21.58 +/- 0.67 0.002% * 0.0863% (0.17 0.02 0.02) = 0.000% T HG LEU 26 - HD3 ARG+ 48 28.12 +/- 1.03 0.000% * 0.3384% (0.69 0.02 0.02) = 0.000% T HD3 LYS+ 55 - HD3 ARG+ 88 20.52 +/- 1.19 0.003% * 0.0414% (0.08 0.02 0.02) = 0.000% HB2 ARG+ 48 - HD3 ARG+ 88 24.52 +/- 2.08 0.001% * 0.0759% (0.15 0.02 0.02) = 0.000% HB3 PRO 25 - HD3 ARG+ 48 25.70 +/- 0.54 0.001% * 0.1097% (0.22 0.02 0.02) = 0.000% HB ILE 14 - HD3 ARG+ 88 26.10 +/- 1.45 0.001% * 0.0235% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2323 (2.06, 2.96, 43.81 ppm): 14 chemical-shift based assignments, quality = 0.207, support = 3.74, residual support = 105.1: O QB ARG+ 88 - HD3 ARG+ 88 3.14 +/- 0.45 99.953% * 89.8556% (0.21 3.74 105.06) = 100.000% kept HG3 GLN 83 - HD3 ARG+ 48 17.81 +/- 1.22 0.004% * 2.1315% (0.92 0.02 0.02) = 0.000% HG3 GLN 83 - HD3 ARG+ 88 15.49 +/- 1.65 0.011% * 0.5798% (0.25 0.02 0.02) = 0.000% QB ARG+ 88 - HD3 ARG+ 48 18.99 +/- 1.76 0.004% * 1.7646% (0.76 0.02 0.02) = 0.000% T HB2 LYS+ 11 - HD3 ARG+ 48 19.02 +/- 0.88 0.003% * 2.1315% (0.92 0.02 0.02) = 0.000% HG2 MET 54 - HD3 ARG+ 48 18.11 +/- 1.02 0.004% * 0.9493% (0.41 0.02 0.02) = 0.000% HG2 MET 54 - HD3 ARG+ 88 16.56 +/- 1.29 0.006% * 0.2582% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 11 - HD3 ARG+ 88 19.40 +/- 1.26 0.002% * 0.5798% (0.25 0.02 0.02) = 0.000% HB3 PRO 37 - HD3 ARG+ 88 15.64 +/- 0.74 0.008% * 0.1100% (0.05 0.02 0.02) = 0.000% QG PRO 12 - HD3 ARG+ 48 21.39 +/- 0.44 0.001% * 0.4570% (0.20 0.02 0.02) = 0.000% HB3 PRO 37 - HD3 ARG+ 48 22.57 +/- 0.44 0.001% * 0.4044% (0.17 0.02 0.02) = 0.000% HB2 GLU- 16 - HD3 ARG+ 48 24.13 +/- 0.59 0.001% * 0.5141% (0.22 0.02 0.02) = 0.000% QG PRO 12 - HD3 ARG+ 88 21.02 +/- 1.06 0.001% * 0.1243% (0.05 0.02 0.02) = 0.000% HB2 GLU- 16 - HD3 ARG+ 88 29.99 +/- 1.34 0.000% * 0.1398% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2325 (1.59, 3.52, 66.95 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 2.25, residual support = 23.7: T HG LEU 43 - QB SER 49 3.20 +/- 0.95 98.896% * 94.3166% (0.52 2.25 23.66) = 99.988% kept HB VAL 94 - QB SER 49 8.39 +/- 0.89 0.900% * 1.0319% (0.64 0.02 0.02) = 0.010% QG ARG+ 90 - QB SER 49 10.83 +/- 0.46 0.154% * 0.7151% (0.44 0.02 0.02) = 0.001% HB ILE 96 - QB SER 49 14.24 +/- 0.52 0.029% * 1.0957% (0.68 0.02 0.02) = 0.000% QG LYS+ 80 - QB SER 49 15.43 +/- 0.50 0.016% * 1.2772% (0.79 0.02 0.02) = 0.000% QB LEU 26 - QB SER 49 20.13 +/- 0.38 0.004% * 1.5635% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2326 (0.84, 3.52, 66.95 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 4.97, residual support = 23.7: T QD2 LEU 43 - QB SER 49 2.28 +/- 0.27 99.895% * 99.0617% (0.83 4.97 23.66) = 100.000% kept QG2 VAL 40 - QB SER 49 8.04 +/- 0.32 0.060% * 0.4731% (0.98 0.02 0.02) = 0.000% QD1 ILE 95 - QB SER 49 8.49 +/- 0.46 0.045% * 0.2511% (0.52 0.02 0.02) = 0.000% QD1 ILE 14 - QB SER 49 18.16 +/- 0.30 0.000% * 0.2140% (0.44 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2327 (0.72, 3.52, 66.95 ppm): 4 chemical-shift based assignments, quality = 0.681, support = 3.86, residual support = 23.7: T QD1 LEU 43 - QB SER 49 2.64 +/- 0.74 99.913% * 98.4927% (0.68 3.86 23.66) = 100.000% kept QG1 ILE 96 - QB SER 49 11.55 +/- 0.49 0.040% * 0.6199% (0.83 0.02 0.02) = 0.000% QG1 VAL 61 - QB SER 49 13.89 +/- 0.38 0.011% * 0.7405% (0.99 0.02 0.02) = 0.000% T QG2 VAL 71 - QB SER 49 11.63 +/- 0.33 0.036% * 0.1469% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2328 (0.84, 5.69, 56.55 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 1.5, residual support = 23.7: QD2 LEU 43 - HA SER 49 3.46 +/- 0.28 99.414% * 96.9578% (0.82 1.50 23.66) = 99.994% kept QD1 ILE 95 - HA SER 49 8.87 +/- 0.41 0.398% * 0.8143% (0.52 0.02 0.02) = 0.003% QG2 VAL 40 - HA SER 49 9.95 +/- 0.40 0.184% * 1.5340% (0.97 0.02 0.02) = 0.003% QD1 ILE 14 - HA SER 49 19.33 +/- 0.31 0.004% * 0.6939% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2329 (4.79, 3.52, 66.95 ppm): 3 chemical-shift based assignments, quality = 0.407, support = 3.97, residual support = 27.4: HA TRP 50 - QB SER 49 4.07 +/- 0.07 99.943% * 98.4350% (0.41 3.97 27.35) = 100.000% kept HA THR 64 - QB SER 49 14.98 +/- 0.32 0.041% * 0.4524% (0.37 0.02 0.02) = 0.000% HA TYR 81 - QB SER 49 17.48 +/- 0.36 0.016% * 1.1126% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2330 (3.32, 3.52, 66.95 ppm): 1 chemical-shift based assignment, quality = 0.982, support = 3.52, residual support = 27.4: HB3 TRP 50 - QB SER 49 4.81 +/- 0.04 100.000% *100.0000% (0.98 3.52 27.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2331 (7.27, 3.52, 66.95 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 5.32, residual support = 21.5: O HN SER 49 - QB SER 49 3.02 +/- 0.21 99.990% * 99.1823% (0.72 5.32 21.49) = 100.000% kept QD PHE 36 - QB SER 49 14.97 +/- 0.52 0.007% * 0.4451% (0.86 0.02 0.02) = 0.000% HN ILE 14 - QB SER 49 17.89 +/- 0.50 0.003% * 0.3726% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2332 (8.10, 3.52, 66.95 ppm): 2 chemical-shift based assignments, quality = 0.153, support = 0.0138, residual support = 0.0138: HN ASP- 89 - QB SER 49 12.32 +/- 0.81 75.703% * 41.9052% (0.22 0.02 0.02) = 69.207% kept HN LEU 22 - QB SER 49 14.96 +/- 0.31 24.297% * 58.0948% (0.31 0.02 0.02) = 30.793% Distance limit 5.50 A violated in 20 structures by 6.82 A, eliminated. Peak unassigned. Peak 2333 (5.44, 3.43, 33.10 ppm): 2 chemical-shift based assignments, quality = 0.982, support = 2.84, residual support = 23.6: HA THR 51 - HB2 TRP 50 4.79 +/- 0.13 99.566% * 99.4597% (0.98 2.84 23.59) = 99.998% kept HA MET 54 - HB2 TRP 50 11.90 +/- 0.18 0.434% * 0.5403% (0.76 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2334 (7.16, 3.43, 33.10 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 4.06, residual support = 75.1: O HD1 TRP 50 - HB2 TRP 50 2.64 +/- 0.03 99.961% * 99.3393% (0.97 4.06 75.08) = 100.000% kept HZ2 TRP 67 - HB2 TRP 50 11.18 +/- 0.32 0.018% * 0.2239% (0.44 0.02 0.02) = 0.000% QD TYR 45 - HB2 TRP 50 10.93 +/- 0.42 0.021% * 0.1541% (0.31 0.02 0.02) = 0.000% HN PHE 32 - HB2 TRP 50 18.81 +/- 0.45 0.001% * 0.2827% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2335 (8.17, 3.43, 33.10 ppm): 2 chemical-shift based assignments, quality = 0.571, support = 0.0178, residual support = 0.0178: HN SER 21 - HB2 TRP 50 11.67 +/- 0.43 87.679% * 53.3284% (0.64 0.02 0.02) = 89.049% kept HN ILE 38 - HB2 TRP 50 16.23 +/- 0.21 12.321% * 46.6716% (0.56 0.02 0.02) = 10.951% Distance limit 5.50 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 2336 (9.05, 3.43, 33.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2337 (9.69, 3.43, 33.10 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 6.07, residual support = 75.1: O HN TRP 50 - HB2 TRP 50 3.78 +/- 0.04 100.000% *100.0000% (0.56 6.07 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2339 (4.80, 3.32, 33.10 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 5.31, residual support = 75.1: O T HA TRP 50 - HB3 TRP 50 3.02 +/- 0.00 99.995% * 99.6244% (0.88 5.31 75.08) = 100.000% kept HA TYR 81 - HB3 TRP 50 15.89 +/- 0.28 0.005% * 0.3756% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2340 (7.16, 3.32, 33.10 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 4.39, residual support = 75.1: O HD1 TRP 50 - HB3 TRP 50 3.74 +/- 0.05 99.415% * 99.3058% (0.98 4.39 75.08) = 99.999% kept HZ2 TRP 67 - HB3 TRP 50 10.87 +/- 0.31 0.168% * 0.2751% (0.59 0.02 0.02) = 0.000% QD TYR 45 - HB3 TRP 50 9.44 +/- 0.45 0.409% * 0.0898% (0.19 0.02 0.02) = 0.000% HN PHE 32 - HB3 TRP 50 18.34 +/- 0.37 0.007% * 0.3293% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2341 (8.11, 3.32, 33.10 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 3.14, residual support = 75.1: O HE3 TRP 50 - HB3 TRP 50 2.72 +/- 0.09 100.000% *100.0000% (0.40 3.14 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2342 (9.69, 3.32, 33.10 ppm): 1 chemical-shift based assignment, quality = 0.477, support = 6.41, residual support = 75.1: O HN TRP 50 - HB3 TRP 50 2.69 +/- 0.07 100.000% *100.0000% (0.48 6.41 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2343 (5.75, 5.44, 63.55 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.75, residual support = 2.77: T HA ASP- 41 - HA THR 51 2.39 +/- 0.26 100.000% *100.0000% (0.98 0.75 2.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2344 (1.27, 5.44, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 4.2, residual support = 46.8: O T QG2 THR 51 - HA THR 51 2.32 +/- 0.04 99.984% * 97.4384% (0.52 4.20 46.81) = 100.000% kept HB3 LEU 63 - HA THR 51 10.87 +/- 0.29 0.010% * 0.8350% (0.93 0.02 0.02) = 0.000% QD1 LEU 82 - HA THR 51 11.80 +/- 0.29 0.006% * 0.8518% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 56 - HA THR 51 16.03 +/- 1.06 0.001% * 0.8748% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2345 (4.78, 3.95, 70.43 ppm): 2 chemical-shift based assignments, quality = 0.847, support = 0.0197, residual support = 0.0197: HA THR 64 - HB THR 51 11.79 +/- 0.31 97.195% * 65.9260% (0.86 0.02 0.02) = 98.530% kept HA TYR 81 - HB THR 51 21.33 +/- 0.23 2.805% * 34.0740% (0.44 0.02 0.02) = 1.470% Distance limit 5.50 A violated in 20 structures by 6.29 A, eliminated. Peak unassigned. Peak 2346 (1.28, 3.95, 70.43 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 3.31, residual support = 46.8: O T QG2 THR 51 - HB THR 51 2.16 +/- 0.01 99.996% * 98.1336% (0.83 3.31 46.81) = 100.000% kept HB3 LEU 63 - HB THR 51 12.61 +/- 0.28 0.003% * 0.6957% (0.97 0.02 0.02) = 0.000% QD1 LEU 82 - HB THR 51 13.65 +/- 0.28 0.002% * 0.5154% (0.72 0.02 0.02) = 0.000% HD2 LYS+ 56 - HB THR 51 17.45 +/- 1.09 0.000% * 0.6552% (0.91 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2347 (3.94, 1.29, 63.88 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 3.31, residual support = 46.8: O T HB THR 51 - QG2 THR 51 2.16 +/- 0.01 99.978% * 99.6277% (0.92 3.31 46.81) = 100.000% kept HB THR 91 - QG2 THR 51 8.87 +/- 0.41 0.022% * 0.1290% (0.20 0.02 0.02) = 0.000% HA2 GLY 5 - QG2 THR 51 19.46 +/- 1.12 0.000% * 0.1290% (0.20 0.02 0.02) = 0.000% HA1 GLY 27 - QG2 THR 51 19.05 +/- 0.24 0.000% * 0.1142% (0.17 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2348 (4.09, 1.29, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.151, support = 0.0196, residual support = 0.0196: HB THR 39 - QG2 THR 51 6.63 +/- 0.53 99.480% * 19.2580% (0.15 0.02 0.02) = 97.857% kept HA GLU- 30 - QG2 THR 51 16.12 +/- 0.33 0.520% * 80.7420% (0.65 0.02 0.02) = 2.143% Distance limit 5.19 A violated in 19 structures by 1.44 A, eliminated. Peak unassigned. Peak 2349 (4.78, 1.29, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.855, support = 0.0198, residual support = 0.0198: HA THR 64 - QG2 THR 51 9.65 +/- 0.19 97.645% * 65.9260% (0.87 0.02 0.02) = 98.769% kept HA TYR 81 - QG2 THR 51 17.98 +/- 0.22 2.355% * 34.0740% (0.45 0.02 0.02) = 1.231% Distance limit 5.38 A violated in 20 structures by 4.27 A, eliminated. Peak unassigned. Peak 2350 (5.43, 1.29, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 4.2, residual support = 46.8: O T HA THR 51 - QG2 THR 51 2.32 +/- 0.04 99.960% * 99.5350% (0.96 4.20 46.81) = 100.000% kept T HA MET 54 - QG2 THR 51 8.58 +/- 0.17 0.040% * 0.4650% (0.94 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2351 (5.27, 1.29, 63.88 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 3.68, residual support = 43.6: HA VAL 52 - QG2 THR 51 3.96 +/- 0.07 89.017% * 98.5198% (0.94 3.68 43.60) = 99.962% kept HA THR 39 - QG2 THR 51 5.71 +/- 0.10 9.969% * 0.2977% (0.52 0.02 0.02) = 0.034% HA TYR 93 - QG2 THR 51 9.73 +/- 0.27 0.413% * 0.5353% (0.94 0.02 0.02) = 0.003% HA ARG+ 90 - QG2 THR 51 9.36 +/- 0.20 0.519% * 0.1120% (0.20 0.02 0.02) = 0.001% HA PHE 62 - QG2 THR 51 12.72 +/- 0.20 0.082% * 0.5353% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2352 (5.74, 1.29, 63.88 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 1.27, residual support = 2.77: HA ASP- 41 - QG2 THR 51 3.09 +/- 0.34 100.000% *100.0000% (0.87 1.27 2.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2353 (8.92, 5.37, 63.71 ppm): 4 chemical-shift based assignments, quality = 0.794, support = 3.73, residual support = 20.8: HN ASP- 41 - HA THR 91 2.68 +/- 0.20 99.990% * 98.5083% (0.79 3.73 20.76) = 100.000% kept HN VAL 65 - HA THR 91 15.10 +/- 0.44 0.003% * 0.6239% (0.94 0.02 0.02) = 0.000% HN LEU 63 - HA THR 91 13.70 +/- 0.45 0.006% * 0.2957% (0.44 0.02 0.02) = 0.000% HN GLU- 16 - HA THR 91 22.85 +/- 0.46 0.000% * 0.5721% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2354 (9.53, 5.37, 63.71 ppm): 1 chemical-shift based assignment, quality = 0.338, support = 2.88, residual support = 8.67: O HN PHE 92 - HA THR 91 2.24 +/- 0.03 100.000% *100.0000% (0.34 2.88 8.67) = 100.000% kept Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2355 (9.02, 5.44, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.673, support = 5.65, residual support = 46.8: O HN THR 51 - HA THR 51 2.93 +/- 0.02 99.990% * 99.6474% (0.67 5.65 46.81) = 100.000% kept HN ILE 95 - HA THR 51 13.61 +/- 0.40 0.010% * 0.3526% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2356 (9.65, 5.44, 63.55 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 5.16, residual support = 43.6: O HN VAL 52 - HA THR 51 2.15 +/- 0.00 100.000% *100.0000% (0.82 5.16 43.60) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2357 (9.03, 3.95, 70.43 ppm): 2 chemical-shift based assignments, quality = 0.372, support = 3.99, residual support = 46.8: O HN THR 51 - HB THR 51 2.47 +/- 0.06 99.999% * 99.5009% (0.37 3.99 46.81) = 100.000% kept HN ILE 95 - HB THR 51 16.24 +/- 0.36 0.001% * 0.4991% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2358 (9.66, 3.95, 70.43 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.06, residual support = 43.6: HN VAL 52 - HB THR 51 4.41 +/- 0.06 100.000% *100.0000% (0.56 4.06 43.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2359 (9.04, 1.29, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 4.32, residual support = 46.8: HN THR 51 - QG2 THR 51 3.77 +/- 0.04 99.955% * 99.5395% (0.17 4.32 46.81) = 100.000% kept HN ILE 95 - QG2 THR 51 13.67 +/- 0.32 0.045% * 0.4605% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2360 (9.14, 1.29, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 0.237, residual support = 0.237: HN VAL 40 - QG2 THR 51 4.24 +/- 0.12 99.990% * 95.4336% (0.31 0.24 0.24) = 99.999% kept HN GLU- 59 - QG2 THR 51 19.54 +/- 0.20 0.010% * 4.5664% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2361 (9.66, 1.29, 63.88 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.64, residual support = 43.6: HN VAL 52 - QG2 THR 51 2.93 +/- 0.15 100.000% *100.0000% (0.28 4.64 43.60) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2362 (8.78, 2.02, 35.55 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.69, residual support = 34.5: HN ARG+ 53 - HB VAL 52 3.61 +/- 0.13 95.230% * 99.8345% (0.97 4.69 34.53) = 99.992% kept HN THR 64 - HB VAL 52 6.07 +/- 0.48 4.770% * 0.1655% (0.38 0.02 3.06) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2364 (9.64, 2.02, 35.55 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.71, residual support = 94.0: O HN VAL 52 - HB VAL 52 3.25 +/- 0.33 99.970% * 99.8687% (1.00 4.71 93.97) = 100.000% kept HN ILE 85 - HB VAL 52 12.66 +/- 0.98 0.030% * 0.1313% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2365 (8.79, 5.27, 59.87 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 4.75, residual support = 34.5: O HN ARG+ 53 - HA VAL 52 2.38 +/- 0.06 99.531% * 99.9327% (0.96 4.75 34.53) = 100.000% kept HN THR 64 - HA VAL 52 5.94 +/- 0.46 0.469% * 0.0673% (0.15 0.02 3.06) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2366 (9.63, 5.27, 59.87 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 5.34, residual support = 94.0: O HN VAL 52 - HA VAL 52 2.93 +/- 0.00 99.990% * 99.6650% (0.89 5.34 93.97) = 100.000% kept HN ILE 85 - HA VAL 52 14.40 +/- 0.43 0.007% * 0.2526% (0.60 0.02 0.02) = 0.000% HN TYR 86 - HA VAL 52 16.65 +/- 0.88 0.003% * 0.0824% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2367 (9.09, 5.27, 59.87 ppm): 2 chemical-shift based assignments, quality = 0.305, support = 0.0199, residual support = 1.52: HN VAL 40 - HA VAL 52 7.33 +/- 0.22 99.776% * 38.8041% (0.31 0.02 1.53) = 99.647% kept HN GLU- 59 - HA VAL 52 20.33 +/- 0.25 0.224% * 61.1959% (0.48 0.02 0.02) = 0.353% Distance limit 5.50 A violated in 20 structures by 1.83 A, eliminated. Peak unassigned. Peak 2369 (9.15, 0.94, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2370 (8.79, 1.07, 23.42 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 5.22, residual support = 34.5: HN ARG+ 53 - QG1 VAL 52 2.05 +/- 0.16 93.793% * 99.9388% (0.96 5.22 34.53) = 99.996% kept HN THR 64 - QG1 VAL 52 3.46 +/- 0.39 6.207% * 0.0612% (0.15 0.02 3.06) = 0.004% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2371 (8.94, 1.07, 23.42 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 0.741, residual support = 0.805: HN VAL 65 - QG1 VAL 52 4.79 +/- 0.21 77.901% * 96.3659% (0.49 0.75 0.81) = 98.942% kept HN ASP- 41 - QG1 VAL 52 6.04 +/- 0.50 22.099% * 3.6341% (0.69 0.02 0.02) = 1.058% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2372 (9.50, 1.07, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.9, residual support = 63.4: HN TRP 67 - QG1 VAL 52 2.33 +/- 0.36 99.760% * 99.6241% (1.00 5.90 63.39) = 99.999% kept HN PHE 92 - QG1 VAL 52 7.03 +/- 0.37 0.226% * 0.2820% (0.83 0.02 0.02) = 0.001% HN LYS+ 11 - QG1 VAL 52 10.88 +/- 0.22 0.014% * 0.0939% (0.28 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 2373 (9.65, 1.07, 23.42 ppm): 1 chemical-shift based assignment, quality = 0.833, support = 5.63, residual support = 94.0: HN VAL 52 - QG1 VAL 52 3.70 +/- 0.16 100.000% *100.0000% (0.83 5.63 93.97) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2374 (8.78, 0.94, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 4.75, residual support = 34.5: HN ARG+ 53 - QG2 VAL 52 4.11 +/- 0.09 90.507% * 99.8364% (0.96 4.75 34.53) = 99.983% kept HN THR 64 - QG2 VAL 52 6.06 +/- 0.36 9.493% * 0.1636% (0.37 0.02 3.06) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2375 (9.64, 0.94, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.996, support = 5.52, residual support = 94.0: HN VAL 52 - QG2 VAL 52 2.15 +/- 0.26 99.983% * 99.8881% (1.00 5.52 93.97) = 100.000% kept HN ILE 85 - QG2 VAL 52 9.33 +/- 0.37 0.017% * 0.1119% (0.31 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2376 (9.49, 0.94, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 7.41, residual support = 63.4: HN TRP 67 - QG2 VAL 52 3.62 +/- 0.31 88.403% * 99.6722% (0.89 7.41 63.39) = 99.978% kept HN PHE 92 - QG2 VAL 52 5.31 +/- 0.36 11.454% * 0.1699% (0.56 0.02 0.02) = 0.022% HN LYS+ 11 - QG2 VAL 52 10.75 +/- 0.25 0.143% * 0.1579% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2377 (7.01, 0.94, 63.55 ppm): 5 chemical-shift based assignments, quality = 0.762, support = 4.97, residual support = 63.4: HE3 TRP 67 - QG2 VAL 52 3.57 +/- 0.16 97.417% * 98.7662% (0.76 4.97 63.39) = 99.992% kept QE PHE 32 - QG2 VAL 52 6.99 +/- 0.41 1.854% * 0.2735% (0.52 0.02 0.02) = 0.005% HZ2 TRP 50 - QG2 VAL 52 8.71 +/- 0.26 0.496% * 0.4799% (0.92 0.02 1.18) = 0.002% HE ARG+ 90 - QG2 VAL 52 10.04 +/- 0.82 0.228% * 0.1029% (0.20 0.02 0.02) = 0.000% HD2 HIS 99 - QG2 VAL 52 18.77 +/- 1.20 0.005% * 0.3775% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2378 (7.01, 1.07, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.762, support = 4.75, residual support = 63.4: HE3 TRP 67 - QG1 VAL 52 4.11 +/- 0.17 90.734% * 98.7090% (0.76 4.75 63.39) = 99.970% kept QE PHE 32 - QG1 VAL 52 6.18 +/- 0.35 8.587% * 0.2862% (0.52 0.02 0.02) = 0.027% HZ2 TRP 50 - QG1 VAL 52 10.79 +/- 0.23 0.282% * 0.5021% (0.92 0.02 1.18) = 0.002% HE ARG+ 90 - QG1 VAL 52 10.48 +/- 0.82 0.389% * 0.1077% (0.20 0.02 0.02) = 0.000% HD2 HIS 99 - QG1 VAL 52 19.97 +/- 1.13 0.007% * 0.3950% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2379 (5.27, 1.07, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 4.86, residual support = 94.0: O T HA VAL 52 - QG1 VAL 52 2.51 +/- 0.22 99.614% * 98.9704% (0.98 4.86 93.97) = 99.999% kept HA PHE 62 - QG1 VAL 52 7.10 +/- 0.18 0.221% * 0.3724% (0.89 0.02 0.02) = 0.001% HA TYR 93 - QG1 VAL 52 8.72 +/- 0.19 0.064% * 0.4070% (0.98 0.02 0.02) = 0.000% HA THR 39 - QG1 VAL 52 8.73 +/- 0.43 0.072% * 0.1862% (0.45 0.02 0.02) = 0.000% HA ARG+ 90 - QG1 VAL 52 10.16 +/- 0.50 0.029% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2380 (5.01, 1.07, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 3.24, residual support = 34.1: HA LEU 63 - QG1 VAL 52 3.80 +/- 0.15 99.284% * 99.1395% (1.00 3.24 34.15) = 99.997% kept HA VAL 94 - QG1 VAL 52 8.82 +/- 0.19 0.649% * 0.3476% (0.56 0.02 0.02) = 0.002% HA PHE 9 - QG1 VAL 52 12.88 +/- 0.34 0.067% * 0.5128% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2381 (5.44, 1.07, 23.42 ppm): 2 chemical-shift based assignments, quality = 0.91, support = 4.05, residual support = 43.1: HA THR 51 - QG1 VAL 52 5.32 +/- 0.05 20.329% * 99.6805% (0.92 4.10 43.60) = 98.759% kept HA MET 54 - QG1 VAL 52 4.22 +/- 0.22 79.671% * 0.3195% (0.61 0.02 0.02) = 1.241% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2382 (5.44, 0.94, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 4.95, residual support = 43.6: HA THR 51 - QG2 VAL 52 3.22 +/- 0.13 98.478% * 99.7354% (0.92 4.95 43.60) = 99.996% kept HA MET 54 - QG2 VAL 52 6.53 +/- 0.39 1.522% * 0.2646% (0.61 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2383 (5.27, 0.94, 63.55 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 4.94, residual support = 94.0: O T HA VAL 52 - QG2 VAL 52 2.93 +/- 0.27 98.736% * 98.9869% (0.98 4.94 93.97) = 99.996% kept HA TYR 93 - QG2 VAL 52 6.71 +/- 0.15 0.805% * 0.4005% (0.98 0.02 0.02) = 0.003% HA PHE 62 - QG2 VAL 52 9.20 +/- 0.34 0.127% * 0.3664% (0.89 0.02 0.02) = 0.000% T HA THR 39 - QG2 VAL 52 8.55 +/- 0.46 0.212% * 0.1832% (0.45 0.02 0.02) = 0.000% HA ARG+ 90 - QG2 VAL 52 9.41 +/- 0.52 0.120% * 0.0630% (0.15 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2384 (5.04, 0.94, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.41, support = 2.4, residual support = 4.8: HA1 GLY 66 - QG2 VAL 52 3.77 +/- 0.46 97.730% * 97.5199% (0.41 2.40 4.80) = 99.985% kept HA VAL 94 - QG2 VAL 52 7.41 +/- 0.25 2.126% * 0.6093% (0.31 0.02 0.02) = 0.014% HA LYS+ 56 - QG2 VAL 52 12.10 +/- 0.39 0.116% * 0.6734% (0.34 0.02 0.02) = 0.001% HA LYS+ 80 - QG2 VAL 52 15.14 +/- 0.24 0.028% * 1.1974% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2385 (1.07, 0.94, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 5.43, residual support = 94.0: O T QG1 VAL 52 - QG2 VAL 52 2.08 +/- 0.05 99.959% * 99.6395% (0.99 5.43 93.97) = 100.000% kept HG12 ILE 24 - QG2 VAL 52 7.92 +/- 0.51 0.036% * 0.0733% (0.20 0.02 0.02) = 0.000% HG13 ILE 85 - QG2 VAL 52 12.12 +/- 0.42 0.003% * 0.1949% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 56 - QG2 VAL 52 12.38 +/- 0.97 0.003% * 0.0924% (0.25 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2386 (0.30, 0.94, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 2.25, residual support = 34.1: QD1 LEU 63 - QG2 VAL 52 2.70 +/- 0.34 97.379% * 97.0573% (0.41 2.25 34.15) = 99.976% kept T QG1 VAL 71 - QG2 VAL 52 5.21 +/- 0.31 2.588% * 0.8627% (0.41 0.02 0.02) = 0.024% QG1 VAL 7 - QG2 VAL 52 10.65 +/- 0.80 0.033% * 2.0800% (0.99 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2387 (0.58, 0.94, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 4.31, residual support = 15.0: T QD1 LEU 42 - QG2 VAL 52 1.94 +/- 0.16 95.627% * 97.6326% (0.17 4.31 15.02) = 99.976% kept QD2 LEU 63 - QG2 VAL 52 3.48 +/- 0.41 4.302% * 0.5124% (0.20 0.02 34.15) = 0.024% QD2 LEU 22 - QG2 VAL 52 6.95 +/- 0.38 0.052% * 0.8832% (0.34 0.02 0.02) = 0.000% QG2 ILE 24 - QG2 VAL 52 8.19 +/- 0.42 0.019% * 0.9718% (0.37 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2388 (0.70, 0.94, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.228, support = 0.0134, residual support = 0.0134: QG1 VAL 61 - QG2 VAL 52 7.87 +/- 0.40 79.287% * 34.5247% (0.34 0.02 0.02) = 66.870% kept T QG1 ILE 96 - QG2 VAL 52 9.88 +/- 0.23 20.713% * 65.4753% (0.65 0.02 0.02) = 33.130% Distance limit 4.70 A violated in 20 structures by 3.18 A, eliminated. Peak unassigned. Peak 2389 (1.25, 0.94, 63.55 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LEU 63 - QG2 VAL 52 5.90 +/- 0.33 67.697% * 16.2770% (0.25 0.02 34.15) = 49.908% T QD1 LEU 82 - QG2 VAL 52 6.97 +/- 0.24 25.422% * 36.9570% (0.56 0.02 0.02) = 42.554% T HB3 LEU 82 - QG2 VAL 52 8.89 +/- 0.42 5.925% * 24.4993% (0.37 0.02 0.02) = 6.575% HD2 LYS+ 56 - QG2 VAL 52 12.22 +/- 0.88 0.955% * 22.2666% (0.34 0.02 0.02) = 0.963% Peak unassigned. Peak 2390 (1.81, 0.94, 63.55 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 1.73, residual support = 15.0: T HG LEU 42 - QG2 VAL 52 3.69 +/- 0.26 88.643% * 95.0114% (0.72 1.73 15.02) = 99.849% kept T HG2 ARG+ 53 - QG2 VAL 52 5.46 +/- 0.56 10.395% * 1.1549% (0.76 0.02 34.53) = 0.142% HB ILE 24 - QG2 VAL 52 9.31 +/- 0.42 0.376% * 0.7951% (0.52 0.02 0.02) = 0.004% HD3 PRO 25 - QG2 VAL 52 11.01 +/- 0.51 0.137% * 1.2100% (0.80 0.02 0.02) = 0.002% T HB3 ARG+ 90 - QG2 VAL 52 10.15 +/- 0.49 0.226% * 0.5672% (0.37 0.02 0.02) = 0.002% HB3 LYS+ 17 - QG2 VAL 52 11.14 +/- 0.98 0.146% * 0.4664% (0.31 0.02 0.02) = 0.001% QE MET 10 - QG2 VAL 52 12.19 +/- 0.58 0.076% * 0.7951% (0.52 0.02 0.02) = 0.001% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2391 (2.00, 0.94, 63.55 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 4.62, residual support = 94.0: O T HB VAL 52 - QG2 VAL 52 2.13 +/- 0.01 99.657% * 93.8529% (0.25 4.62 93.97) = 99.997% kept HB2 ARG+ 53 - QG2 VAL 52 6.40 +/- 0.36 0.144% * 0.9223% (0.56 0.02 34.53) = 0.001% HG3 MET 54 - QG2 VAL 52 7.05 +/- 0.69 0.092% * 1.3044% (0.80 0.02 0.02) = 0.001% HB2 LYS+ 20 - QG2 VAL 52 8.45 +/- 0.71 0.029% * 1.4609% (0.89 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 52 7.38 +/- 0.63 0.068% * 0.2513% (0.15 0.02 0.81) = 0.000% HG2 PRO 33 - QG2 VAL 52 10.02 +/- 0.43 0.010% * 0.6114% (0.37 0.02 0.02) = 0.000% HB3 MET 1 - QG2 VAL 52 21.50 +/- 2.02 0.000% * 1.5967% (0.98 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2392 (3.09, 0.94, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 5.3, residual support = 63.3: HB3 TRP 67 - QG2 VAL 52 3.26 +/- 0.41 78.911% * 99.0247% (0.61 5.30 63.39) = 99.926% kept HB2 PHE 92 - QG2 VAL 52 4.22 +/- 0.65 20.928% * 0.2762% (0.45 0.02 0.02) = 0.074% HB2 PHE 9 - QG2 VAL 52 11.68 +/- 0.48 0.049% * 0.6040% (0.98 0.02 0.02) = 0.000% QB PHE 32 - QG2 VAL 52 10.09 +/- 0.36 0.112% * 0.0951% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2393 (3.44, 0.94, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.975, support = 5.28, residual support = 63.2: HB2 TRP 67 - QG2 VAL 52 3.49 +/- 0.81 51.216% * 99.5169% (0.98 5.29 63.39) = 99.721% kept HB2 TRP 50 - QG2 VAL 52 3.52 +/- 0.30 48.531% * 0.2931% (0.76 0.02 1.18) = 0.278% HA ILE 24 - QG2 VAL 52 10.16 +/- 0.43 0.094% * 0.1308% (0.34 0.02 0.02) = 0.000% HD2 ARG+ 90 - QG2 VAL 52 10.18 +/- 1.16 0.159% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2394 (3.99, 0.94, 63.55 ppm): 5 chemical-shift based assignments, quality = 0.62, support = 0.0124, residual support = 0.0124: HA LYS+ 72 - QG2 VAL 52 10.16 +/- 0.36 51.407% * 26.8960% (1.00 0.02 0.02) = 62.112% kept HA SER 15 - QG2 VAL 52 12.33 +/- 0.47 16.476% * 26.6580% (0.99 0.02 0.02) = 19.730% HB2 SER 46 - QG2 VAL 52 11.30 +/- 0.86 28.726% * 12.0583% (0.45 0.02 0.02) = 15.561% T HA1 GLY 5 - QG2 VAL 52 18.53 +/- 1.17 1.656% * 23.3304% (0.87 0.02 0.02) = 1.735% HA1 GLY 58 - QG2 VAL 52 17.97 +/- 0.36 1.735% * 11.0573% (0.41 0.02 0.02) = 0.862% Distance limit 5.50 A violated in 20 structures by 4.66 A, eliminated. Peak unassigned. Peak 2395 (4.43, 0.94, 63.55 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 5.29, residual support = 63.4: HA TRP 67 - QG2 VAL 52 2.67 +/- 0.30 99.753% * 98.6697% (0.92 5.29 63.39) = 99.999% kept HB THR 64 - QG2 VAL 52 7.65 +/- 0.12 0.212% * 0.3896% (0.96 0.02 3.06) = 0.001% HA TYR 31 - QG2 VAL 52 13.00 +/- 0.58 0.010% * 0.1515% (0.37 0.02 0.02) = 0.000% HA GLU- 6 - QG2 VAL 52 15.26 +/- 0.70 0.004% * 0.3896% (0.96 0.02 0.02) = 0.000% HA VAL 61 - QG2 VAL 52 11.56 +/- 0.36 0.020% * 0.0623% (0.15 0.02 0.02) = 0.000% HA1 GLY 98 - QG2 VAL 52 18.57 +/- 0.18 0.001% * 0.3372% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2396 (4.79, 0.94, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 1.3, residual support = 1.17: HA TRP 50 - QG2 VAL 52 4.84 +/- 0.28 92.178% * 92.4459% (0.25 1.31 1.18) = 99.702% kept HA THR 64 - QG2 VAL 52 7.39 +/- 0.11 7.519% * 3.2147% (0.56 0.02 3.06) = 0.283% HA TYR 81 - QG2 VAL 52 12.67 +/- 0.20 0.303% * 4.3394% (0.76 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2397 (4.75, 1.07, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 2.37, residual support = 3.06: HA THR 64 - QG1 VAL 52 4.82 +/- 0.10 94.210% * 98.1237% (0.61 2.37 3.06) = 99.938% kept HA LYS+ 55 - QG1 VAL 52 7.77 +/- 0.26 5.476% * 0.9923% (0.72 0.02 0.02) = 0.059% T HA ILE 85 - QG1 VAL 52 12.56 +/- 0.49 0.314% * 0.8840% (0.65 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2398 (4.42, 1.07, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.75, residual support = 63.4: HA TRP 67 - QG1 VAL 52 3.08 +/- 0.31 94.793% * 98.9057% (0.99 4.75 63.39) = 99.983% kept HB THR 64 - QG1 VAL 52 5.14 +/- 0.14 5.178% * 0.3051% (0.72 0.02 3.06) = 0.017% HA GLU- 6 - QG1 VAL 52 16.24 +/- 0.58 0.005% * 0.3051% (0.72 0.02 0.02) = 0.000% HA TYR 31 - QG1 VAL 52 12.83 +/- 0.45 0.022% * 0.0648% (0.15 0.02 0.02) = 0.000% HA1 GLY 98 - QG1 VAL 52 19.63 +/- 0.20 0.002% * 0.4192% (1.00 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2399 (3.98, 1.07, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.494, support = 0.0114, residual support = 0.0114: HA LYS+ 72 - QG1 VAL 52 10.63 +/- 0.31 50.432% * 31.7771% (0.87 0.02 0.02) = 57.069% kept HA SER 15 - QG1 VAL 52 11.53 +/- 0.41 31.197% * 33.8171% (0.92 0.02 0.02) = 37.569% HB2 SER 46 - QG1 VAL 52 13.63 +/- 0.84 11.932% * 7.2498% (0.20 0.02 0.02) = 3.080% HA1 GLY 5 - QG1 VAL 52 19.38 +/- 1.15 1.588% * 20.7403% (0.56 0.02 0.02) = 1.173% HA1 GLY 58 - QG1 VAL 52 15.75 +/- 0.26 4.851% * 6.4157% (0.17 0.02 0.02) = 1.108% Distance limit 5.50 A violated in 20 structures by 5.13 A, eliminated. Peak unassigned. Peak 2400 (3.43, 1.07, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 4.75, residual support = 63.4: HB2 TRP 67 - QG1 VAL 52 2.36 +/- 0.31 99.266% * 99.1166% (0.94 4.75 63.39) = 99.997% kept HB2 TRP 50 - QG1 VAL 52 5.68 +/- 0.26 0.673% * 0.4324% (0.98 0.02 1.18) = 0.003% T HA ILE 24 - QG1 VAL 52 9.09 +/- 0.22 0.042% * 0.2854% (0.65 0.02 0.02) = 0.000% HD2 ARG+ 90 - QG1 VAL 52 10.44 +/- 1.05 0.019% * 0.1656% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2401 (3.09, 1.07, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 4.75, residual support = 63.4: HB3 TRP 67 - QG1 VAL 52 2.08 +/- 0.20 99.669% * 98.9131% (0.61 4.75 63.39) = 99.999% kept HB2 PHE 92 - QG1 VAL 52 5.70 +/- 0.51 0.310% * 0.3078% (0.45 0.02 0.02) = 0.001% HB2 PHE 9 - QG1 VAL 52 11.62 +/- 0.41 0.004% * 0.6731% (0.98 0.02 0.02) = 0.000% QB PHE 32 - QG1 VAL 52 9.16 +/- 0.32 0.017% * 0.1059% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2402 (2.00, 1.07, 23.42 ppm): 7 chemical-shift based assignments, quality = 0.525, support = 4.54, residual support = 94.0: O T HB VAL 52 - QG1 VAL 52 2.13 +/- 0.01 98.248% * 96.4433% (0.52 4.54 93.97) = 99.987% kept HB2 ARG+ 53 - QG1 VAL 52 4.58 +/- 0.36 1.132% * 0.7001% (0.87 0.02 34.53) = 0.008% HG3 MET 54 - QG1 VAL 52 5.32 +/- 0.46 0.492% * 0.8000% (0.99 0.02 0.02) = 0.004% HB2 LYS+ 20 - QG1 VAL 52 6.88 +/- 0.59 0.098% * 0.4895% (0.61 0.02 0.02) = 0.001% HG2 PRO 33 - QG1 VAL 52 8.48 +/- 0.42 0.026% * 0.5544% (0.69 0.02 0.02) = 0.000% HB ILE 38 - QG1 VAL 52 11.82 +/- 0.57 0.004% * 0.2491% (0.31 0.02 0.02) = 0.000% HB3 MET 1 - QG1 VAL 52 21.34 +/- 2.13 0.000% * 0.7635% (0.94 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2403 (1.82, 1.07, 23.42 ppm): 9 chemical-shift based assignments, quality = 0.446, support = 3.44, residual support = 34.4: HG2 ARG+ 53 - QG1 VAL 52 4.53 +/- 0.36 68.070% * 94.5314% (0.45 3.45 34.53) = 99.736% kept HG LEU 42 - QG1 VAL 52 5.54 +/- 0.59 23.582% * 0.5025% (0.41 0.02 15.02) = 0.184% HB ILE 24 - QG1 VAL 52 7.94 +/- 0.25 2.247% * 1.0210% (0.83 0.02 0.02) = 0.036% HG3 PRO 33 - QG1 VAL 52 7.37 +/- 0.42 3.613% * 0.4170% (0.34 0.02 0.02) = 0.023% HD3 PRO 25 - QG1 VAL 52 10.23 +/- 0.28 0.490% * 1.2115% (0.99 0.02 0.02) = 0.009% HB3 ARG+ 90 - QG1 VAL 52 10.83 +/- 0.47 0.358% * 0.8396% (0.69 0.02 0.02) = 0.005% HB3 PRO 33 - QG1 VAL 52 9.46 +/- 0.47 0.798% * 0.2419% (0.20 0.02 0.02) = 0.003% HB3 LYS+ 11 - QG1 VAL 52 9.88 +/- 0.93 0.706% * 0.2141% (0.17 0.02 0.02) = 0.002% QE MET 10 - QG1 VAL 52 12.80 +/- 0.55 0.136% * 1.0210% (0.83 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2404 (0.30, 1.07, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 7.29, residual support = 34.1: QD1 LEU 63 - QG1 VAL 52 1.84 +/- 0.24 99.742% * 99.0723% (0.41 7.29 34.15) = 99.999% kept QG1 VAL 71 - QG1 VAL 52 5.29 +/- 0.21 0.255% * 0.2720% (0.41 0.02 0.02) = 0.001% QG1 VAL 7 - QG1 VAL 52 11.00 +/- 0.66 0.003% * 0.6557% (0.99 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2405 (0.58, 1.07, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 6.24, residual support = 34.1: QD2 LEU 63 - QG1 VAL 52 1.83 +/- 0.20 96.204% * 98.5779% (0.20 6.25 34.15) = 99.989% kept T QD1 LEU 42 - QG1 VAL 52 3.41 +/- 0.36 3.695% * 0.2794% (0.17 0.02 15.02) = 0.011% QD2 LEU 22 - QG1 VAL 52 6.25 +/- 0.29 0.076% * 0.5441% (0.34 0.02 0.02) = 0.000% T QG2 ILE 24 - QG1 VAL 52 7.44 +/- 0.23 0.025% * 0.5987% (0.37 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2406 (0.71, 1.07, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 0.0178, residual support = 0.0178: T QG1 VAL 61 - QG1 VAL 52 6.39 +/- 0.25 77.233% * 37.0687% (0.65 0.02 0.02) = 88.933% kept QD1 LEU 43 - QG1 VAL 52 8.12 +/- 0.48 19.785% * 10.0353% (0.17 0.02 1.27) = 6.168% QG1 ILE 96 - QG1 VAL 52 11.03 +/- 0.35 2.982% * 52.8960% (0.92 0.02 0.02) = 4.900% Distance limit 5.15 A violated in 20 structures by 1.24 A, eliminated. Peak unassigned. Peak 2407 (0.93, 1.07, 23.42 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 5.43, residual support = 94.0: O T QG2 VAL 52 - QG1 VAL 52 2.08 +/- 0.05 99.931% * 98.7615% (0.92 5.43 93.97) = 100.000% kept QD2 LEU 82 - QG1 VAL 52 7.59 +/- 0.22 0.044% * 0.2862% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 56 - QG1 VAL 52 9.82 +/- 0.91 0.011% * 0.2391% (0.61 0.02 0.02) = 0.000% T QG2 ILE 14 - QG1 VAL 52 10.40 +/- 0.41 0.007% * 0.2232% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 48 - QG1 VAL 52 11.93 +/- 0.49 0.003% * 0.3804% (0.96 0.02 0.02) = 0.000% QD1 LEU 26 - QG1 VAL 52 11.00 +/- 0.28 0.005% * 0.1096% (0.28 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2408 (0.30, 2.02, 35.55 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.87, residual support = 34.1: QD1 LEU 63 - HB VAL 52 3.41 +/- 0.59 97.059% * 98.2660% (0.41 3.87 34.15) = 99.984% kept QG1 VAL 71 - HB VAL 52 6.69 +/- 0.43 2.911% * 0.5084% (0.41 0.02 0.02) = 0.016% QG1 VAL 7 - HB VAL 52 13.48 +/- 1.17 0.030% * 1.2256% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2409 (0.58, 2.02, 35.55 ppm): 4 chemical-shift based assignments, quality = 0.196, support = 2.17, residual support = 33.9: T QD2 LEU 63 - HB VAL 52 3.74 +/- 0.79 51.757% * 96.0345% (0.20 2.18 34.15) = 99.242% kept T QD1 LEU 42 - HB VAL 52 3.78 +/- 0.26 47.745% * 0.7790% (0.18 0.02 15.02) = 0.743% T QD2 LEU 22 - HB VAL 52 8.57 +/- 0.55 0.374% * 1.5172% (0.34 0.02 0.02) = 0.011% QG2 ILE 24 - HB VAL 52 9.99 +/- 0.93 0.123% * 1.6693% (0.38 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2410 (0.94, 2.02, 35.55 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.62, residual support = 94.0: O T QG2 VAL 52 - HB VAL 52 2.13 +/- 0.01 99.979% * 98.4807% (0.99 4.62 93.97) = 100.000% kept QD2 LEU 82 - HB VAL 52 9.37 +/- 0.26 0.014% * 0.3730% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB VAL 52 12.65 +/- 0.55 0.002% * 0.4300% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB VAL 52 13.35 +/- 1.27 0.002% * 0.3286% (0.76 0.02 0.02) = 0.000% QG2 ILE 14 - HB VAL 52 13.55 +/- 0.46 0.002% * 0.3123% (0.73 0.02 0.02) = 0.000% QD1 LEU 26 - HB VAL 52 14.53 +/- 0.84 0.001% * 0.0753% (0.18 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2411 (1.07, 2.02, 35.55 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.54, residual support = 94.0: O T QG1 VAL 52 - HB VAL 52 2.13 +/- 0.01 99.983% * 99.5695% (0.99 4.54 93.97) = 100.000% kept HG12 ILE 24 - HB VAL 52 9.70 +/- 0.99 0.015% * 0.0875% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 56 - HB VAL 52 14.18 +/- 1.24 0.001% * 0.1103% (0.25 0.02 0.02) = 0.000% HG13 ILE 85 - HB VAL 52 16.00 +/- 1.05 0.001% * 0.2327% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2412 (1.06, 5.27, 59.87 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 4.86, residual support = 94.0: O T QG1 VAL 52 - HA VAL 52 2.51 +/- 0.22 99.995% * 99.3057% (0.79 4.86 93.97) = 100.000% kept HG2 LYS+ 56 - HA VAL 52 14.13 +/- 0.91 0.004% * 0.2683% (0.52 0.02 0.02) = 0.000% HG13 ILE 85 - HA VAL 52 17.80 +/- 0.54 0.001% * 0.4260% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2413 (0.93, 5.27, 59.87 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 4.94, residual support = 94.0: O T QG2 VAL 52 - HA VAL 52 2.93 +/- 0.27 99.923% * 98.6128% (0.68 4.94 93.97) = 100.000% kept QD2 LEU 82 - HA VAL 52 11.15 +/- 0.29 0.037% * 0.2604% (0.44 0.02 0.02) = 0.000% HB3 ARG+ 48 - HA VAL 52 13.12 +/- 0.39 0.014% * 0.4439% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 56 - HA VAL 52 13.23 +/- 0.83 0.014% * 0.1981% (0.34 0.02 0.02) = 0.000% QD1 LEU 26 - HA VAL 52 15.31 +/- 0.30 0.005% * 0.3056% (0.52 0.02 0.02) = 0.000% QG2 ILE 14 - HA VAL 52 14.82 +/- 0.44 0.007% * 0.1793% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.74, 1.94, 32.17 ppm): 6 chemical-shift based assignments, quality = 0.439, support = 4.5, residual support = 75.9: O HA ARG+ 53 - HB3 ARG+ 53 2.76 +/- 0.28 99.285% * 96.9856% (0.44 4.50 75.93) = 99.994% kept HA LYS+ 55 - HB3 ARG+ 53 6.52 +/- 0.61 0.652% * 0.9095% (0.93 0.02 0.02) = 0.006% HA ALA 34 - HB3 ARG+ 53 11.11 +/- 1.16 0.027% * 0.5831% (0.59 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 ARG+ 53 11.20 +/- 0.85 0.035% * 0.4310% (0.44 0.02 0.02) = 0.000% HA ILE 85 - HB3 ARG+ 53 18.34 +/- 0.98 0.001% * 0.9424% (0.96 0.02 0.02) = 0.000% HA HIS 99 - HB3 ARG+ 53 27.15 +/- 0.62 0.000% * 0.1483% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2416 (8.78, 1.94, 32.17 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 4.15, residual support = 75.9: O HN ARG+ 53 - HB3 ARG+ 53 3.13 +/- 0.61 90.668% * 99.7912% (0.93 4.15 75.93) = 99.978% kept HN THR 64 - HB3 ARG+ 53 4.74 +/- 0.48 9.332% * 0.2088% (0.40 0.02 2.72) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2417 (8.89, 1.94, 32.17 ppm): 4 chemical-shift based assignments, quality = 0.659, support = 0.0146, residual support = 1.07: HN LEU 63 - HB3 ARG+ 53 8.85 +/- 0.44 52.226% * 44.5111% (0.90 0.02 1.47) = 72.832% kept HN PHE 62 - HB3 ARG+ 53 9.02 +/- 0.57 47.109% * 18.0969% (0.37 0.02 0.02) = 26.710% HN GLU- 16 - HB3 ARG+ 53 19.36 +/- 0.65 0.496% * 25.3687% (0.52 0.02 0.02) = 0.394% HN GLY 79 - HB3 ARG+ 53 23.19 +/- 0.57 0.169% * 12.0233% (0.24 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 20 structures by 3.35 A, eliminated. Peak unassigned. Peak 2418 (6.75, 2.02, 32.17 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASN 74 - HB2 ARG+ 53 17.70 +/- 0.70 8.047% * 32.7085% (0.82 0.02 0.02) = 34.129% QE TYR 31 - HG3 MET 54 12.47 +/- 1.75 59.177% * 2.2871% (0.06 0.02 0.02) = 17.550% QE TYR 31 - HB2 ARG+ 53 16.38 +/- 1.71 11.652% * 8.7182% (0.22 0.02 0.02) = 13.172% QE TYR 97 - HB2 ARG+ 53 21.27 +/- 0.29 2.661% * 37.7913% (0.95 0.02 0.02) = 13.040% QE TYR 97 - HG3 MET 54 17.26 +/- 0.70 9.057% * 9.9142% (0.25 0.02 0.02) = 11.643% HN ASN 74 - HG3 MET 54 17.15 +/- 0.54 9.406% * 8.5808% (0.21 0.02 0.02) = 10.465% Peak unassigned. Peak 2419 (6.92, 2.02, 32.17 ppm): 2 chemical-shift based assignments, quality = 0.0657, support = 0.0136, residual support = 1.67: QD PHE 62 - HG3 MET 54 6.02 +/- 1.02 89.045% * 20.7821% (0.10 0.02 2.45) = 68.075% kept QD PHE 62 - HB2 ARG+ 53 9.10 +/- 0.51 10.955% * 79.2179% (0.37 0.02 0.02) = 31.925% Distance limit 5.50 A violated in 12 structures by 0.75 A, eliminated. Peak unassigned. Peak 2420 (8.78, 2.02, 32.17 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.97, residual support = 75.9: O HN ARG+ 53 - HB2 ARG+ 53 3.18 +/- 0.50 74.541% * 99.6748% (0.93 4.97 75.93) = 99.966% kept HN THR 64 - HB2 ARG+ 53 4.51 +/- 0.17 9.959% * 0.1743% (0.40 0.02 2.72) = 0.023% HN THR 64 - HG3 MET 54 4.78 +/- 0.67 14.410% * 0.0457% (0.11 0.02 20.22) = 0.009% HN ARG+ 53 - HG3 MET 54 6.81 +/- 0.77 1.090% * 0.1052% (0.24 0.02 23.01) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2421 (8.91, 2.02, 32.17 ppm): 8 chemical-shift based assignments, quality = 0.222, support = 4.04, residual support = 55.7: HN LEU 63 - HG3 MET 54 4.58 +/- 0.84 67.727% * 93.3550% (0.22 4.07 55.98) = 99.462% kept HN VAL 65 - HB2 ARG+ 53 5.88 +/- 0.84 26.036% * 1.1424% (0.55 0.02 0.02) = 0.468% HN LEU 63 - HB2 ARG+ 53 8.71 +/- 0.15 1.434% * 1.7503% (0.85 0.02 1.47) = 0.039% HN ASP- 41 - HB2 ARG+ 53 8.60 +/- 0.30 1.524% * 0.7573% (0.37 0.02 0.02) = 0.018% HN ASP- 41 - HG3 MET 54 8.89 +/- 1.06 2.196% * 0.1987% (0.10 0.02 0.02) = 0.007% HN VAL 65 - HG3 MET 54 9.07 +/- 0.63 1.039% * 0.2997% (0.15 0.02 0.02) = 0.005% HN GLU- 16 - HB2 ARG+ 53 19.24 +/- 0.43 0.012% * 1.9778% (0.96 0.02 0.02) = 0.000% HN GLU- 16 - HG3 MET 54 16.04 +/- 0.93 0.032% * 0.5189% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.08 A, kept. Peak 2422 (4.72, 1.77, 28.27 ppm): 24 chemical-shift based assignments, quality = 0.157, support = 4.14, residual support = 50.5: O HA ARG+ 53 - HG2 ARG+ 53 2.52 +/- 0.37 82.099% * 28.6908% (0.24 6.22 75.93) = 66.457% kept O HA ARG+ 53 - HG3 ARG+ 53 3.44 +/- 0.34 17.303% * 68.7056% (0.89 3.93 75.93) = 33.541% HA LYS+ 55 - HG3 ARG+ 53 8.12 +/- 0.99 0.248% * 0.1658% (0.42 0.02 0.02) = 0.001% HA LYS+ 55 - HG2 ARG+ 53 8.22 +/- 0.84 0.211% * 0.0437% (0.11 0.02 0.02) = 0.000% HA ARG+ 53 - HG LEU 42 9.52 +/- 0.69 0.034% * 0.1028% (0.26 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 53 11.81 +/- 1.10 0.009% * 0.3690% (0.94 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 ARG+ 53 12.16 +/- 0.70 0.009% * 0.3498% (0.89 0.02 0.02) = 0.000% HA LYS+ 20 - HG LEU 42 11.01 +/- 0.83 0.015% * 0.1028% (0.26 0.02 0.02) = 0.000% HA LYS+ 20 - HG2 ARG+ 53 11.89 +/- 0.94 0.015% * 0.0922% (0.24 0.02 0.02) = 0.000% HA ILE 85 - HG LEU 42 10.45 +/- 0.37 0.018% * 0.0572% (0.15 0.02 0.02) = 0.000% HA LYS+ 20 - HG LEU 82 11.83 +/- 0.48 0.008% * 0.0996% (0.25 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 53 11.94 +/- 0.87 0.008% * 0.0973% (0.25 0.02 0.02) = 0.000% HA HIS 99 - HG LEU 82 11.46 +/- 0.36 0.010% * 0.0638% (0.16 0.02 0.02) = 0.000% HA ILE 85 - HG LEU 82 12.53 +/- 0.11 0.006% * 0.0554% (0.14 0.02 0.02) = 0.000% HA ARG+ 53 - HG LEU 82 15.91 +/- 0.44 0.001% * 0.0996% (0.25 0.02 0.02) = 0.000% HA LYS+ 55 - HG LEU 42 15.03 +/- 0.89 0.002% * 0.0487% (0.12 0.02 0.02) = 0.000% HA ILE 85 - HG3 ARG+ 53 18.64 +/- 0.94 0.001% * 0.1946% (0.50 0.02 0.02) = 0.000% HA HIS 99 - HG LEU 42 16.44 +/- 0.84 0.001% * 0.0659% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 42 19.39 +/- 0.96 0.000% * 0.1085% (0.28 0.02 0.02) = 0.000% HA ILE 85 - HG2 ARG+ 53 17.34 +/- 1.17 0.001% * 0.0513% (0.13 0.02 0.02) = 0.000% HA LYS+ 55 - HG LEU 82 18.32 +/- 0.40 0.001% * 0.0472% (0.12 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 82 23.74 +/- 0.52 0.000% * 0.1050% (0.27 0.02 0.02) = 0.000% HA HIS 99 - HG3 ARG+ 53 27.59 +/- 0.59 0.000% * 0.2243% (0.57 0.02 0.02) = 0.000% HA HIS 99 - HG2 ARG+ 53 26.50 +/- 0.66 0.000% * 0.0591% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2423 (2.32, 1.80, 28.27 ppm): 6 chemical-shift based assignments, quality = 0.941, support = 0.0195, residual support = 0.0195: HB2 PRO 33 - HG2 ARG+ 53 7.37 +/- 0.87 96.791% * 32.3616% (0.96 0.02 0.02) = 97.689% kept HB2 PRO 33 - HG LEU 42 14.40 +/- 0.90 1.963% * 31.7208% (0.94 0.02 0.02) = 1.942% QG GLU- 59 - HG2 ARG+ 53 18.58 +/- 0.70 0.466% * 17.0640% (0.51 0.02 0.02) = 0.248% QG GLU- 59 - HG LEU 42 21.39 +/- 0.94 0.197% * 16.7261% (0.50 0.02 0.02) = 0.103% HB2 PRO 33 - HG LEU 82 19.86 +/- 0.49 0.291% * 1.3930% (0.04 0.02 0.02) = 0.013% QG GLU- 59 - HG LEU 82 20.10 +/- 1.10 0.292% * 0.7345% (0.02 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 2424 (4.73, 1.80, 28.27 ppm): 18 chemical-shift based assignments, quality = 0.663, support = 6.22, residual support = 75.9: O HA ARG+ 53 - HG2 ARG+ 53 2.52 +/- 0.37 99.171% * 96.5471% (0.66 6.22 75.93) = 99.997% kept HA LYS+ 55 - HG2 ARG+ 53 8.22 +/- 0.84 0.617% * 0.3452% (0.74 0.02 0.02) = 0.002% HA ARG+ 53 - HG LEU 42 9.52 +/- 0.69 0.057% * 0.3042% (0.65 0.02 0.02) = 0.000% HA ILE 85 - HG LEU 42 10.45 +/- 0.37 0.032% * 0.3699% (0.79 0.02 0.02) = 0.000% HA LYS+ 20 - HG2 ARG+ 53 11.89 +/- 0.94 0.032% * 0.3103% (0.66 0.02 0.02) = 0.000% HA LYS+ 20 - HG LEU 42 11.01 +/- 0.83 0.027% * 0.3042% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 53 11.94 +/- 0.87 0.012% * 0.3773% (0.81 0.02 0.02) = 0.000% HA LYS+ 55 - HG LEU 42 15.03 +/- 0.89 0.004% * 0.3384% (0.72 0.02 0.02) = 0.000% HA ILE 85 - HG2 ARG+ 53 17.34 +/- 1.17 0.001% * 0.3773% (0.81 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 42 19.39 +/- 0.96 0.001% * 0.3699% (0.79 0.02 0.02) = 0.000% HA HIS 99 - HG LEU 42 16.44 +/- 0.84 0.002% * 0.1367% (0.29 0.02 0.02) = 0.000% HA LYS+ 20 - HG LEU 82 11.83 +/- 0.48 0.014% * 0.0134% (0.03 0.02 0.02) = 0.000% HA ILE 85 - HG LEU 82 12.53 +/- 0.11 0.010% * 0.0162% (0.03 0.02 0.02) = 0.000% HA HIS 99 - HG LEU 82 11.46 +/- 0.36 0.017% * 0.0060% (0.01 0.02 0.02) = 0.000% HA ARG+ 53 - HG LEU 82 15.91 +/- 0.44 0.002% * 0.0134% (0.03 0.02 0.02) = 0.000% HA LYS+ 55 - HG LEU 82 18.32 +/- 0.40 0.001% * 0.0149% (0.03 0.02 0.02) = 0.000% HA HIS 99 - HG2 ARG+ 53 26.50 +/- 0.66 0.000% * 0.1394% (0.30 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 82 23.74 +/- 0.52 0.000% * 0.0162% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2425 (2.01, 3.39, 43.49 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 4.3, residual support = 75.9: O HB2 ARG+ 53 - QD ARG+ 53 2.65 +/- 0.53 90.109% * 97.6694% (1.00 4.30 75.93) = 99.987% kept HG2 PRO 33 - QD ARG+ 53 6.61 +/- 0.86 0.839% * 0.4397% (0.97 0.02 0.02) = 0.004% HG3 MET 54 - QD ARG+ 53 7.41 +/- 1.07 0.889% * 0.4086% (0.90 0.02 23.01) = 0.004% HB VAL 52 - QD ARG+ 53 7.02 +/- 0.50 0.464% * 0.3952% (0.87 0.02 34.53) = 0.002% HB ILE 38 - HD2 ARG+ 90 5.02 +/- 1.10 7.072% * 0.0247% (0.05 0.02 8.28) = 0.002% HB ILE 38 - QD ARG+ 53 8.91 +/- 1.58 0.191% * 0.2948% (0.65 0.02 0.02) = 0.001% HG3 MET 54 - HD2 ARG+ 90 10.25 +/- 1.76 0.198% * 0.0342% (0.08 0.02 0.02) = 0.000% HG2 PRO 33 - HD2 ARG+ 90 8.69 +/- 0.92 0.161% * 0.0368% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD ARG+ 53 12.02 +/- 1.49 0.015% * 0.1267% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 53 - HD2 ARG+ 90 11.92 +/- 1.27 0.024% * 0.0381% (0.08 0.02 0.02) = 0.000% HB VAL 52 - HD2 ARG+ 90 12.76 +/- 1.87 0.023% * 0.0331% (0.07 0.02 0.02) = 0.000% HB3 MET 1 - HD2 ARG+ 90 14.62 +/- 2.77 0.011% * 0.0247% (0.05 0.02 0.02) = 0.000% HB3 MET 1 - QD ARG+ 53 20.96 +/- 2.86 0.001% * 0.2948% (0.65 0.02 0.02) = 0.000% QG PRO 12 - QD ARG+ 53 17.92 +/- 0.53 0.001% * 0.1554% (0.34 0.02 0.02) = 0.000% QG PRO 12 - HD2 ARG+ 90 18.96 +/- 1.08 0.001% * 0.0130% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD2 ARG+ 90 20.69 +/- 1.35 0.001% * 0.0106% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2426 (1.78, 3.39, 43.49 ppm): 20 chemical-shift based assignments, quality = 0.424, support = 1.69, residual support = 40.2: O HG3 ARG+ 53 - QD ARG+ 53 2.44 +/- 0.10 38.325% * 61.8086% (0.80 3.19 75.93) = 52.972% kept O HG2 ARG+ 53 - QD ARG+ 53 2.27 +/- 0.12 58.753% * 35.7727% (0.41 3.60 75.93) = 47.000% HD2 LYS+ 55 - QD ARG+ 53 5.44 +/- 1.15 2.825% * 0.4337% (0.90 0.02 0.02) = 0.027% HB2 LYS+ 55 - QD ARG+ 53 7.21 +/- 0.77 0.068% * 0.0655% (0.14 0.02 0.02) = 0.000% HG LEU 42 - QD ARG+ 53 11.12 +/- 0.57 0.004% * 0.2168% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD ARG+ 53 13.07 +/- 1.16 0.002% * 0.3696% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 17 - QD ARG+ 53 15.37 +/- 1.19 0.001% * 0.4195% (0.87 0.02 0.02) = 0.000% HB VAL 61 - QD ARG+ 53 11.65 +/- 0.67 0.003% * 0.0746% (0.15 0.02 0.02) = 0.000% HG LEU 82 - QD ARG+ 53 17.17 +/- 0.37 0.000% * 0.4575% (0.95 0.02 0.02) = 0.000% HG2 ARG+ 53 - HD2 ARG+ 90 10.97 +/- 1.46 0.007% * 0.0167% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 ARG+ 90 11.90 +/- 1.17 0.004% * 0.0324% (0.07 0.02 0.02) = 0.000% HD2 LYS+ 55 - HD2 ARG+ 90 14.24 +/- 1.19 0.001% * 0.0363% (0.08 0.02 0.02) = 0.000% HG LEU 42 - HD2 ARG+ 90 12.96 +/- 1.37 0.002% * 0.0182% (0.04 0.02 0.02) = 0.000% HB ILE 95 - QD ARG+ 53 18.44 +/- 0.88 0.000% * 0.1493% (0.31 0.02 0.02) = 0.000% HB VAL 61 - HD2 ARG+ 90 12.76 +/- 1.06 0.002% * 0.0063% (0.01 0.02 0.02) = 0.000% HG LEU 82 - HD2 ARG+ 90 18.75 +/- 1.16 0.000% * 0.0383% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 ARG+ 90 14.45 +/- 1.21 0.001% * 0.0055% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 17 - HD2 ARG+ 90 20.43 +/- 2.06 0.000% * 0.0351% (0.07 0.02 0.02) = 0.000% HB ILE 95 - HD2 ARG+ 90 17.04 +/- 0.82 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 20 - HD2 ARG+ 90 21.67 +/- 1.42 0.000% * 0.0310% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2427 (1.14, 3.39, 43.49 ppm): 10 chemical-shift based assignments, quality = 0.671, support = 0.0155, residual support = 0.0155: QG2 VAL 65 - QD ARG+ 53 7.73 +/- 1.11 15.887% * 23.6333% (0.87 0.02 0.02) = 77.318% kept T QG2 ILE 38 - QD ARG+ 53 8.54 +/- 1.27 7.281% * 6.7937% (0.25 0.02 0.02) = 10.186% QG2 ILE 38 - HD2 ARG+ 90 5.50 +/- 0.95 71.311% * 0.5691% (0.02 0.02 8.28) = 8.357% HB3 LEU 43 - QD ARG+ 53 13.58 +/- 0.83 0.385% * 19.7841% (0.73 0.02 0.02) = 1.569% HG3 ARG+ 88 - HD2 ARG+ 90 9.33 +/- 1.23 4.258% * 1.4765% (0.05 0.02 0.02) = 1.294% HG3 ARG+ 48 - QD ARG+ 53 16.10 +/- 0.59 0.135% * 24.4343% (0.90 0.02 0.02) = 0.678% HG3 ARG+ 88 - QD ARG+ 53 17.33 +/- 1.59 0.100% * 17.6251% (0.65 0.02 0.02) = 0.362% HB3 LEU 43 - HD2 ARG+ 90 14.11 +/- 0.96 0.413% * 1.6573% (0.06 0.02 0.02) = 0.141% QG2 VAL 65 - HD2 ARG+ 90 16.00 +/- 1.19 0.196% * 1.9798% (0.07 0.02 0.02) = 0.080% HG3 ARG+ 48 - HD2 ARG+ 90 21.14 +/- 1.24 0.034% * 2.0469% (0.08 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 19 structures by 2.23 A, eliminated. Peak unassigned. Peak 2428 (4.74, 3.39, 43.49 ppm): 10 chemical-shift based assignments, quality = 0.411, support = 5.31, residual support = 75.9: T HA ARG+ 53 - QD ARG+ 53 3.28 +/- 0.59 95.951% * 97.1420% (0.41 5.31 75.93) = 99.969% kept HA LYS+ 55 - QD ARG+ 53 6.61 +/- 0.52 3.102% * 0.8583% (0.97 0.02 0.02) = 0.029% HA ALA 34 - QD ARG+ 53 9.20 +/- 0.95 0.277% * 0.5035% (0.57 0.02 0.02) = 0.001% T HA LYS+ 20 - QD ARG+ 53 12.03 +/- 0.91 0.102% * 0.3656% (0.41 0.02 0.02) = 0.000% T HA ARG+ 53 - HD2 ARG+ 90 9.79 +/- 1.28 0.298% * 0.0306% (0.03 0.02 0.02) = 0.000% HA ILE 85 - QD ARG+ 53 16.50 +/- 1.46 0.007% * 0.8815% (0.99 0.02 0.02) = 0.000% HA ILE 85 - HD2 ARG+ 90 11.72 +/- 0.93 0.078% * 0.0738% (0.08 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 90 10.79 +/- 0.77 0.118% * 0.0422% (0.05 0.02 0.02) = 0.000% HA LYS+ 55 - HD2 ARG+ 90 12.28 +/- 1.10 0.062% * 0.0719% (0.08 0.02 0.02) = 0.000% T HA LYS+ 20 - HD2 ARG+ 90 19.64 +/- 1.46 0.004% * 0.0306% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2429 (8.06, 3.39, 43.49 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.11, residual support = 23.0: HN MET 54 - QD ARG+ 53 4.06 +/- 0.60 90.164% * 98.8252% (0.87 5.11 23.01) = 99.997% kept HN ASP- 89 - HD2 ARG+ 90 6.75 +/- 1.10 6.530% * 0.0154% (0.03 0.02 37.81) = 0.001% HN LEU 22 - QD ARG+ 53 10.36 +/- 0.42 0.475% * 0.1376% (0.31 0.02 0.02) = 0.001% HN MET 54 - HD2 ARG+ 90 9.42 +/- 1.23 1.208% * 0.0324% (0.07 0.02 0.02) = 0.000% HN ASP- 87 - HD2 ARG+ 90 9.35 +/- 1.51 1.081% * 0.0167% (0.04 0.02 0.02) = 0.000% HN ASP- 89 - QD ARG+ 53 14.20 +/- 1.62 0.055% * 0.1833% (0.41 0.02 0.02) = 0.000% HN ARG+ 48 - QD ARG+ 53 17.59 +/- 0.65 0.017% * 0.4449% (1.00 0.02 0.02) = 0.000% HN ASP- 87 - QD ARG+ 53 15.38 +/- 1.91 0.038% * 0.1999% (0.45 0.02 0.02) = 0.000% HN PHE 28 - QD ARG+ 53 15.11 +/- 1.01 0.038% * 0.0882% (0.20 0.02 0.02) = 0.000% HN PHE 28 - HD2 ARG+ 90 11.13 +/- 0.58 0.337% * 0.0074% (0.02 0.02 0.02) = 0.000% HN LEU 22 - HD2 ARG+ 90 15.39 +/- 1.32 0.052% * 0.0115% (0.03 0.02 0.02) = 0.000% HN ARG+ 48 - HD2 ARG+ 90 20.83 +/- 1.10 0.007% * 0.0373% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2430 (0.31, 1.19, 58.70 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 0.0167, residual support = 0.0167: QD1 ILE 24 - QE MET 54 3.66 +/- 0.37 92.179% * 11.7427% (0.31 0.02 0.02) = 83.567% kept QD1 LEU 63 - QE MET 54 5.74 +/- 0.28 6.772% * 26.1338% (0.69 0.02 55.98) = 13.664% QG1 VAL 7 - QE MET 54 8.16 +/- 0.42 0.857% * 35.9896% (0.94 0.02 0.02) = 2.380% QG1 VAL 71 - QE MET 54 10.37 +/- 0.23 0.193% * 26.1338% (0.69 0.02 0.02) = 0.389% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2431 (0.56, 1.19, 58.70 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 4.69, residual support = 56.0: QD2 LEU 63 - QE MET 54 3.96 +/- 0.15 98.316% * 99.5893% (1.00 4.69 55.98) = 99.993% kept QD2 LEU 22 - QE MET 54 7.88 +/- 0.44 1.684% * 0.4107% (0.96 0.02 0.02) = 0.007% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2432 (0.71, 1.19, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 4.96, residual support = 29.9: T QG1 VAL 61 - QE MET 54 2.72 +/- 0.50 99.965% * 99.3449% (0.72 4.96 29.91) = 100.000% kept QD1 LEU 43 - QE MET 54 11.14 +/- 0.57 0.031% * 0.1228% (0.22 0.02 0.02) = 0.000% QG1 ILE 96 - QE MET 54 15.48 +/- 0.47 0.004% * 0.5323% (0.96 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2433 (0.81, 1.19, 58.70 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 5.57, residual support = 29.9: T QG2 VAL 61 - QE MET 54 2.51 +/- 0.35 98.865% * 97.8073% (0.49 5.57 29.91) = 99.992% kept HG13 ILE 24 - QE MET 54 5.84 +/- 0.45 0.992% * 0.7152% (0.99 0.02 0.02) = 0.007% HG LEU 22 - QE MET 54 8.22 +/- 0.89 0.132% * 0.4085% (0.56 0.02 0.02) = 0.001% QD1 ILE 14 - QE MET 54 13.52 +/- 0.43 0.005% * 0.4668% (0.65 0.02 0.02) = 0.000% HB2 LEU 76 - QE MET 54 14.96 +/- 0.30 0.003% * 0.3796% (0.52 0.02 0.02) = 0.000% QG2 ILE 96 - QE MET 54 15.39 +/- 0.35 0.002% * 0.2227% (0.31 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2434 (0.97, 1.19, 58.70 ppm): 8 chemical-shift based assignments, quality = 0.261, support = 4.38, residual support = 11.7: HG3 LYS+ 56 - QE MET 54 3.30 +/- 1.06 59.736% * 73.7257% (0.31 5.16 13.83) = 84.828% kept QG1 VAL 40 - QE MET 54 3.61 +/- 0.19 34.559% * 22.6502% (0.80 0.61 0.46) = 15.077% QG2 THR 64 - QE MET 54 4.85 +/- 0.17 5.113% * 0.9071% (0.98 0.02 20.22) = 0.089% QD1 ILE 38 - QE MET 54 7.31 +/- 0.43 0.509% * 0.5613% (0.61 0.02 0.02) = 0.006% QG2 ILE 85 - QE MET 54 12.54 +/- 0.49 0.018% * 0.8931% (0.96 0.02 0.02) = 0.000% QD2 LEU 82 - QE MET 54 11.27 +/- 0.39 0.036% * 0.2060% (0.22 0.02 0.02) = 0.000% QG2 ILE 14 - QE MET 54 12.38 +/- 0.70 0.021% * 0.3157% (0.34 0.02 0.02) = 0.000% HG LEU 76 - QE MET 54 14.93 +/- 0.93 0.008% * 0.7410% (0.80 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 6 structures by 0.16 A, kept. Peak 2435 (1.83, 1.19, 58.70 ppm): 9 chemical-shift based assignments, quality = 0.445, support = 4.02, residual support = 20.6: T HG3 PRO 33 - QE MET 54 2.01 +/- 0.20 35.383% * 70.6031% (0.76 6.89 35.29) = 58.402% kept T QB MET 54 - QE MET 54 1.92 +/- 0.57 63.521% * 28.0083% (0.37 5.57 107.05) = 41.593% T HB3 PRO 33 - QE MET 54 3.79 +/- 0.13 0.692% * 0.1518% (0.56 0.02 35.29) = 0.002% T HB ILE 24 - QE MET 54 4.28 +/- 0.32 0.379% * 0.2657% (0.99 0.02 0.02) = 0.002% HD3 PRO 25 - QE MET 54 7.02 +/- 0.49 0.019% * 0.2239% (0.83 0.02 0.02) = 0.000% HB3 ARG+ 90 - QE MET 54 8.80 +/- 0.34 0.004% * 0.2657% (0.99 0.02 0.02) = 0.000% T HB3 LYS+ 11 - QE MET 54 10.39 +/- 0.59 0.002% * 0.1411% (0.52 0.02 0.02) = 0.000% QE MET 10 - QE MET 54 13.24 +/- 0.41 0.000% * 0.2657% (0.99 0.02 0.02) = 0.000% QB LYS+ 72 - QE MET 54 15.72 +/- 0.28 0.000% * 0.0745% (0.28 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2436 (1.99, 1.19, 58.70 ppm): 7 chemical-shift based assignments, quality = 0.308, support = 6.97, residual support = 35.3: T HG2 PRO 33 - QE MET 54 1.87 +/- 0.09 89.664% * 96.8503% (0.31 6.97 35.29) = 99.923% kept O T HG3 MET 54 - QE MET 54 2.92 +/- 0.46 10.225% * 0.6534% (0.72 0.02 107.05) = 0.077% T HB2 ARG+ 53 - QE MET 54 6.04 +/- 0.58 0.093% * 0.4380% (0.49 0.02 23.01) = 0.000% HB VAL 52 - QE MET 54 8.50 +/- 0.86 0.013% * 0.1781% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 20 - QE MET 54 12.44 +/- 0.59 0.001% * 0.8511% (0.94 0.02 0.02) = 0.000% HB VAL 65 - QE MET 54 10.81 +/- 0.41 0.003% * 0.1781% (0.20 0.02 0.02) = 0.000% T HB3 MET 1 - QE MET 54 15.51 +/- 2.36 0.001% * 0.8511% (0.94 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2437 (2.29, 1.19, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.388, support = 0.0189, residual support = 0.433: HB VAL 40 - QE MET 54 5.37 +/- 0.44 96.592% * 24.1185% (0.41 0.02 0.46) = 94.472% kept QG GLU- 59 - QE MET 54 9.67 +/- 0.32 3.191% * 40.2985% (0.69 0.02 0.02) = 5.215% QG GLU- 16 - QE MET 54 15.24 +/- 0.97 0.217% * 35.5830% (0.61 0.02 0.02) = 0.314% Distance limit 5.50 A violated in 8 structures by 0.11 A, eliminated. Peak unassigned. Peak 2438 (2.55, 1.19, 58.70 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 2.87, residual support = 13.8: T HE2 LYS+ 56 - QE MET 54 2.29 +/- 0.33 98.675% * 97.7559% (1.00 2.87 13.83) = 99.998% kept T HD3 PRO 35 - QE MET 54 4.89 +/- 0.21 1.306% * 0.1349% (0.20 0.02 0.02) = 0.002% HB3 ASP- 41 - QE MET 54 10.48 +/- 0.31 0.015% * 0.1518% (0.22 0.02 0.02) = 0.000% HG3 MET 1 - QE MET 54 16.33 +/- 2.65 0.002% * 0.6114% (0.89 0.02 0.02) = 0.000% HB3 PHE 13 - QE MET 54 15.35 +/- 1.42 0.002% * 0.6294% (0.92 0.02 0.02) = 0.000% T HB3 TYR 81 - QE MET 54 16.88 +/- 0.51 0.001% * 0.6114% (0.89 0.02 0.02) = 0.000% HB3 ASN 75 - QE MET 54 19.20 +/- 0.39 0.000% * 0.1052% (0.15 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2439 (2.96, 1.19, 58.70 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 6.3, residual support = 78.8: QE LYS+ 55 - QE MET 54 3.93 +/- 0.28 96.700% * 98.1183% (0.87 6.30 78.85) = 99.993% kept HE3 LYS+ 60 - QE MET 54 8.96 +/- 0.90 0.965% * 0.3116% (0.87 0.02 0.02) = 0.003% QE LYS+ 11 - QE MET 54 8.53 +/- 0.74 1.248% * 0.0896% (0.25 0.02 0.02) = 0.001% HB3 PHE 9 - QE MET 54 9.61 +/- 0.34 0.510% * 0.1749% (0.49 0.02 0.02) = 0.001% QE LYS+ 17 - QE MET 54 10.55 +/- 0.55 0.298% * 0.2324% (0.65 0.02 0.02) = 0.001% HB2 ASP- 89 - QE MET 54 12.09 +/- 0.55 0.126% * 0.2876% (0.80 0.02 0.02) = 0.000% HD3 ARG+ 88 - QE MET 54 12.86 +/- 0.79 0.099% * 0.3584% (1.00 0.02 0.02) = 0.000% HD3 ARG+ 48 - QE MET 54 16.76 +/- 0.26 0.017% * 0.3561% (0.99 0.02 0.02) = 0.000% QE LYS+ 72 - QE MET 54 14.90 +/- 0.47 0.037% * 0.0711% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2440 (3.06, 1.19, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.56, residual support = 27.2: QB PHE 32 - QE MET 54 2.88 +/- 0.22 99.758% * 99.4282% (1.00 3.56 27.17) = 99.999% kept HB2 PHE 92 - QE MET 54 8.42 +/- 0.26 0.173% * 0.4474% (0.80 0.02 0.02) = 0.001% HB2 PHE 9 - QE MET 54 9.81 +/- 0.38 0.070% * 0.1244% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2441 (3.71, 1.19, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.277, support = 0.02, residual support = 0.02: T HD2 PRO 35 - QE MET 54 4.18 +/- 0.19 99.986% * 21.6840% (0.28 0.02 0.02) = 99.974% kept HA2 GLY 79 - QE MET 54 20.55 +/- 0.47 0.008% * 56.6320% (0.72 0.02 0.02) = 0.020% HA2 GLY 47 - QE MET 54 20.89 +/- 0.36 0.007% * 21.6840% (0.28 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2442 (4.34, 1.19, 58.70 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 4.66, residual support = 35.3: HA PRO 33 - QE MET 54 4.70 +/- 0.10 98.093% * 97.7347% (0.72 4.66 35.29) = 99.990% kept HA ILE 38 - QE MET 54 9.29 +/- 0.20 1.653% * 0.5336% (0.92 0.02 0.02) = 0.009% HA ILE 14 - QE MET 54 15.73 +/- 0.40 0.072% * 0.5468% (0.94 0.02 0.02) = 0.000% T HB THR 4 - QE MET 54 16.51 +/- 2.30 0.085% * 0.3272% (0.56 0.02 0.02) = 0.000% T HA THR 4 - QE MET 54 16.80 +/- 1.35 0.056% * 0.4417% (0.76 0.02 0.02) = 0.000% HA ASP- 73 - QE MET 54 18.58 +/- 0.35 0.026% * 0.1784% (0.31 0.02 0.02) = 0.000% HA1 GLY 47 - QE MET 54 20.17 +/- 0.44 0.016% * 0.2376% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2443 (4.74, 1.19, 58.70 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 8.0, residual support = 78.8: HA LYS+ 55 - QE MET 54 3.36 +/- 0.29 90.931% * 99.2024% (0.89 8.00 78.85) = 99.984% kept HA ARG+ 53 - QE MET 54 5.31 +/- 0.36 6.299% * 0.1456% (0.52 0.02 23.01) = 0.010% HA ALA 34 - QE MET 54 6.14 +/- 0.16 2.683% * 0.1900% (0.69 0.02 0.02) = 0.006% HA ILE 85 - QE MET 54 12.90 +/- 0.66 0.032% * 0.2617% (0.94 0.02 0.02) = 0.000% HA LYS+ 20 - QE MET 54 11.83 +/- 0.40 0.053% * 0.1456% (0.52 0.02 0.02) = 0.000% HA HIS 99 - QE MET 54 22.44 +/- 0.40 0.001% * 0.0547% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2444 (5.21, 1.19, 58.70 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 4.51, residual support = 27.2: HA PHE 32 - QE MET 54 3.89 +/- 0.15 100.000% *100.0000% (0.99 4.51 27.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2445 (5.42, 1.19, 58.70 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 5.62, residual support = 107.1: T HA MET 54 - QE MET 54 3.94 +/- 0.22 99.650% * 99.8011% (0.80 5.62 107.05) = 99.999% kept HA THR 51 - QE MET 54 10.27 +/- 0.25 0.350% * 0.1989% (0.45 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2446 (2.55, 2.01, 32.48 ppm): 21 chemical-shift based assignments, quality = 0.203, support = 3.0, residual support = 65.7: O T HG3 MET 1 - HB3 MET 1 2.58 +/- 0.22 98.690% * 82.8830% (0.20 3.00 65.70) = 99.965% kept HE2 LYS+ 56 - HG3 MET 54 5.81 +/- 0.64 0.968% * 2.6937% (0.99 0.02 13.83) = 0.032% HE2 LYS+ 56 - HB2 ARG+ 53 8.01 +/- 1.32 0.223% * 0.8075% (0.30 0.02 0.02) = 0.002% T HD3 PRO 35 - HG3 MET 54 9.35 +/- 0.37 0.047% * 0.5331% (0.20 0.02 0.02) = 0.000% HB3 ASP- 41 - HG3 MET 54 11.74 +/- 0.95 0.014% * 0.5997% (0.22 0.02 0.02) = 0.000% HB3 PHE 13 - HG3 MET 54 15.38 +/- 1.72 0.003% * 2.4866% (0.91 0.02 0.02) = 0.000% HB3 ASP- 41 - HB2 ARG+ 53 10.24 +/- 0.22 0.028% * 0.1798% (0.07 0.02 0.02) = 0.000% HB3 TYR 81 - HG3 MET 54 17.86 +/- 0.71 0.001% * 2.4158% (0.89 0.02 0.02) = 0.000% T HD3 PRO 35 - HB2 ARG+ 53 11.87 +/- 0.81 0.014% * 0.1598% (0.06 0.02 0.02) = 0.000% HE2 LYS+ 56 - HB3 MET 1 18.82 +/- 3.27 0.003% * 0.6161% (0.23 0.02 0.02) = 0.000% T HG3 MET 1 - HG3 MET 54 22.12 +/- 2.99 0.000% * 2.4158% (0.89 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 MET 1 15.76 +/- 3.05 0.006% * 0.1219% (0.04 0.02 0.02) = 0.000% HB3 PHE 13 - HB2 ARG+ 53 19.11 +/- 1.51 0.001% * 0.7454% (0.27 0.02 0.02) = 0.000% HB3 ASN 75 - HG3 MET 54 19.88 +/- 0.57 0.001% * 0.4156% (0.15 0.02 0.02) = 0.000% HB3 TYR 81 - HB2 ARG+ 53 22.61 +/- 0.36 0.000% * 0.7241% (0.27 0.02 0.02) = 0.000% T HG3 MET 1 - HB2 ARG+ 53 25.24 +/- 3.15 0.000% * 0.7241% (0.27 0.02 0.02) = 0.000% HB3 TYR 81 - HB3 MET 1 29.50 +/- 3.06 0.000% * 0.5526% (0.20 0.02 0.02) = 0.000% HB3 ASN 75 - HB2 ARG+ 53 21.61 +/- 0.56 0.000% * 0.1246% (0.05 0.02 0.02) = 0.000% HB3 ASP- 41 - HB3 MET 1 23.73 +/- 2.37 0.000% * 0.1372% (0.05 0.02 0.02) = 0.000% HB3 PHE 13 - HB3 MET 1 31.88 +/- 3.37 0.000% * 0.5687% (0.21 0.02 0.02) = 0.000% HB3 ASN 75 - HB3 MET 1 36.85 +/- 2.44 0.000% * 0.0951% (0.03 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2447 (4.27, 2.01, 32.48 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA PHE 28 - HG3 MET 54 11.38 +/- 0.86 32.193% * 6.6185% (0.15 0.02 0.02) = 31.696% HA GLU- 59 - HG3 MET 54 11.99 +/- 0.75 22.139% * 8.4888% (0.20 0.02 0.02) = 27.958% T HA PRO 12 - HG3 MET 54 14.97 +/- 0.78 5.858% * 27.7489% (0.64 0.02 0.02) = 24.180% HA PHE 28 - HB3 MET 1 12.68 +/- 3.27 28.742% * 1.5138% (0.03 0.02 0.02) = 6.473% HA ASN 75 - HG3 MET 54 19.09 +/- 0.45 1.418% * 22.5680% (0.52 0.02 0.02) = 4.762% T HA PRO 12 - HB2 ARG+ 53 20.01 +/- 0.46 1.039% * 8.3180% (0.19 0.02 0.02) = 1.286% HA GLU- 59 - HB2 ARG+ 53 16.81 +/- 0.55 2.960% * 2.5446% (0.06 0.02 0.02) = 1.121% HA ASN 75 - HB2 ARG+ 53 20.04 +/- 0.68 1.100% * 6.7649% (0.16 0.02 0.02) = 1.107% HA PHE 28 - HB2 ARG+ 53 16.89 +/- 0.65 2.882% * 1.9839% (0.05 0.02 0.02) = 0.851% HA GLU- 59 - HB3 MET 1 19.79 +/- 3.96 1.532% * 1.9416% (0.04 0.02 0.02) = 0.442% HA PRO 12 - HB3 MET 1 28.78 +/- 3.23 0.112% * 6.3469% (0.15 0.02 0.02) = 0.106% HA ASN 75 - HB3 MET 1 36.89 +/- 2.43 0.025% * 5.1619% (0.12 0.02 0.02) = 0.019% Peak unassigned. Peak 2448 (4.42, 2.01, 32.48 ppm): 12 chemical-shift based assignments, quality = 0.565, support = 1.85, residual support = 19.0: HB THR 64 - HG3 MET 54 8.00 +/- 0.69 4.814% * 93.4058% (0.60 1.97 20.22) = 93.936% kept HB THR 64 - HB2 ARG+ 53 4.70 +/- 0.28 92.144% * 0.2849% (0.18 0.02 2.72) = 5.484% HA TRP 67 - HG3 MET 54 9.64 +/- 0.49 1.394% * 1.4822% (0.94 0.02 0.02) = 0.432% HA TRP 67 - HB2 ARG+ 53 9.53 +/- 0.48 1.403% * 0.4443% (0.28 0.02 0.02) = 0.130% HA GLU- 6 - HB3 MET 1 14.10 +/- 1.78 0.181% * 0.2174% (0.14 0.02 0.02) = 0.008% HA GLU- 6 - HG3 MET 54 17.48 +/- 1.20 0.039% * 0.9504% (0.60 0.02 0.02) = 0.008% HA1 GLY 98 - HG3 MET 54 25.13 +/- 0.61 0.004% * 1.5530% (0.98 0.02 0.02) = 0.001% HA GLU- 6 - HB2 ARG+ 53 20.90 +/- 0.61 0.013% * 0.2849% (0.18 0.02 0.02) = 0.001% HA TRP 67 - HB3 MET 1 28.37 +/- 2.49 0.002% * 0.3390% (0.21 0.02 0.02) = 0.000% HA1 GLY 98 - HB2 ARG+ 53 29.07 +/- 0.29 0.002% * 0.4655% (0.29 0.02 0.02) = 0.000% HB THR 64 - HB3 MET 1 27.69 +/- 2.87 0.003% * 0.2174% (0.14 0.02 0.02) = 0.000% HA1 GLY 98 - HB3 MET 1 35.28 +/- 2.49 0.001% * 0.3552% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 2449 (5.42, 2.01, 32.48 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 4.97, residual support = 107.0: O T HA MET 54 - HG3 MET 54 3.10 +/- 0.69 87.435% * 99.4466% (0.79 4.97 107.05) = 99.983% kept T HA MET 54 - HB2 ARG+ 53 4.61 +/- 0.25 11.924% * 0.1198% (0.24 0.02 23.01) = 0.016% HA THR 51 - HB2 ARG+ 53 8.15 +/- 0.41 0.540% * 0.0671% (0.13 0.02 0.02) = 0.000% HA THR 51 - HG3 MET 54 11.06 +/- 0.89 0.100% * 0.2239% (0.44 0.02 0.02) = 0.000% T HA MET 54 - HB3 MET 1 23.13 +/- 2.88 0.001% * 0.0914% (0.18 0.02 0.02) = 0.000% HA THR 51 - HB3 MET 1 25.89 +/- 2.62 0.000% * 0.0512% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2450 (5.42, 2.08, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.794, support = 4.9, residual support = 107.1: O T HA MET 54 - HG2 MET 54 3.33 +/- 0.66 99.848% * 99.6805% (0.79 4.90 107.05) = 100.000% kept HA THR 51 - HG2 MET 54 11.01 +/- 1.04 0.150% * 0.2280% (0.44 0.02 0.02) = 0.000% T HA MET 54 - HB2 MET 1 23.17 +/- 2.97 0.002% * 0.0587% (0.11 0.02 0.02) = 0.000% HA THR 51 - HB2 MET 1 26.08 +/- 2.70 0.001% * 0.0328% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2451 (0.54, 5.42, 54.98 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 7.36, residual support = 56.0: T QD2 LEU 63 - HA MET 54 2.09 +/- 0.25 99.961% * 99.4915% (0.49 7.36 55.98) = 100.000% kept T QD2 LEU 22 - HA MET 54 8.03 +/- 0.21 0.039% * 0.1715% (0.31 0.02 0.02) = 0.000% QG2 ILE 95 - HA MET 54 16.88 +/- 0.33 0.000% * 0.3370% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2452 (0.97, 5.42, 54.98 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 4.88, residual support = 20.2: QG2 THR 64 - HA MET 54 2.51 +/- 0.19 98.517% * 98.3379% (0.98 4.88 20.22) = 99.996% kept QG1 VAL 40 - HA MET 54 5.63 +/- 0.47 1.069% * 0.3290% (0.80 0.02 0.46) = 0.004% HG3 LYS+ 56 - HA MET 54 6.88 +/- 0.99 0.379% * 0.1268% (0.31 0.02 13.83) = 0.000% QD1 ILE 38 - HA MET 54 11.48 +/- 0.73 0.013% * 0.2492% (0.61 0.02 0.02) = 0.000% QD2 LEU 82 - HA MET 54 11.75 +/- 0.36 0.011% * 0.0915% (0.22 0.02 0.02) = 0.000% QG2 ILE 14 - HA MET 54 12.67 +/- 0.68 0.007% * 0.1401% (0.34 0.02 0.02) = 0.000% HG LEU 76 - HA MET 54 15.06 +/- 0.87 0.002% * 0.3290% (0.80 0.02 0.02) = 0.000% QG2 ILE 85 - HA MET 54 16.02 +/- 0.49 0.002% * 0.3965% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2453 (1.19, 5.42, 54.98 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.62, residual support = 107.0: T QE MET 54 - HA MET 54 3.94 +/- 0.22 93.564% * 98.6133% (0.98 5.62 107.05) = 99.989% kept QG1 VAL 65 - HA MET 54 7.39 +/- 0.34 2.442% * 0.1743% (0.49 0.02 0.02) = 0.005% HD3 LYS+ 56 - HA MET 54 8.18 +/- 1.05 1.918% * 0.0893% (0.25 0.02 13.83) = 0.002% HB3 LEU 42 - HA MET 54 9.12 +/- 0.54 0.657% * 0.2317% (0.65 0.02 0.02) = 0.002% HG3 GLU- 23 - HA MET 54 10.66 +/- 0.35 0.257% * 0.3510% (0.98 0.02 0.02) = 0.001% QG2 THR 39 - HA MET 54 10.21 +/- 0.69 0.329% * 0.2460% (0.69 0.02 0.02) = 0.001% HB3 LYS+ 56 - HA MET 54 8.74 +/- 0.32 0.826% * 0.0627% (0.18 0.02 13.83) = 0.001% QG2 THR 4 - HA MET 54 20.00 +/- 2.23 0.007% * 0.2317% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2454 (1.31, 5.42, 54.98 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 2.61, residual support = 56.0: HG LEU 63 - HA MET 54 4.21 +/- 0.24 96.320% * 97.7204% (0.73 2.61 55.98) = 99.984% kept QB ALA 34 - HA MET 54 8.24 +/- 0.37 1.911% * 0.5015% (0.49 0.02 0.02) = 0.010% T QG2 THR 51 - HA MET 54 8.58 +/- 0.17 1.409% * 0.2294% (0.22 0.02 0.02) = 0.003% QG LYS+ 60 - HA MET 54 11.09 +/- 0.34 0.318% * 0.6249% (0.61 0.02 0.02) = 0.002% HG12 ILE 14 - HA MET 54 15.60 +/- 1.01 0.042% * 0.9239% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2455 (1.99, 1.85, 37.10 ppm): 21 chemical-shift based assignments, quality = 0.72, support = 4.0, residual support = 107.0: O HG3 MET 54 - QB MET 54 2.37 +/- 0.14 89.594% * 96.3873% (0.72 4.00 107.05) = 99.979% kept HG2 PRO 33 - QB MET 54 4.06 +/- 0.81 5.827% * 0.2048% (0.31 0.02 35.29) = 0.014% HB2 ARG+ 53 - QB MET 54 5.31 +/- 0.49 0.927% * 0.3231% (0.48 0.02 23.01) = 0.003% HG3 MET 54 - HB ILE 24 4.28 +/- 0.58 3.132% * 0.0735% (0.11 0.02 0.02) = 0.003% HB VAL 52 - QB MET 54 6.56 +/- 0.87 0.349% * 0.1313% (0.20 0.02 0.02) = 0.001% HB2 LYS+ 20 - QB MET 54 10.88 +/- 0.59 0.010% * 0.6278% (0.94 0.02 0.02) = 0.000% HG3 MET 54 - HB3 LYS+ 11 10.28 +/- 0.80 0.014% * 0.2251% (0.34 0.02 0.02) = 0.000% HB VAL 65 - QB MET 54 9.53 +/- 0.49 0.023% * 0.1313% (0.20 0.02 0.02) = 0.000% HG2 PRO 33 - HB ILE 24 7.64 +/- 0.20 0.084% * 0.0313% (0.05 0.02 0.02) = 0.000% HB2 ARG+ 53 - HB ILE 24 10.88 +/- 0.44 0.011% * 0.0493% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB3 LYS+ 11 14.94 +/- 0.87 0.002% * 0.2932% (0.44 0.02 0.02) = 0.000% HB3 MET 1 - QB MET 54 18.64 +/- 2.76 0.001% * 0.6278% (0.94 0.02 0.02) = 0.000% HB VAL 52 - HB3 LYS+ 11 12.92 +/- 1.42 0.005% * 0.0613% (0.09 0.02 0.02) = 0.000% HB VAL 52 - HB ILE 24 11.05 +/- 1.00 0.012% * 0.0200% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB ILE 24 14.39 +/- 0.63 0.002% * 0.0958% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 53 - HB3 LYS+ 11 15.99 +/- 0.84 0.001% * 0.1509% (0.23 0.02 0.02) = 0.000% HG2 PRO 33 - HB3 LYS+ 11 14.97 +/- 0.61 0.002% * 0.0957% (0.14 0.02 0.02) = 0.000% HB3 MET 1 - HB ILE 24 19.70 +/- 3.21 0.001% * 0.0958% (0.14 0.02 0.02) = 0.000% HB VAL 65 - HB3 LYS+ 11 17.28 +/- 0.93 0.001% * 0.0613% (0.09 0.02 0.02) = 0.000% HB3 MET 1 - HB3 LYS+ 11 24.09 +/- 3.21 0.000% * 0.2932% (0.44 0.02 0.02) = 0.000% HB VAL 65 - HB ILE 24 14.51 +/- 0.30 0.002% * 0.0200% (0.03 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2456 (2.08, 1.85, 37.10 ppm): 21 chemical-shift based assignments, quality = 0.401, support = 4.97, residual support = 100.9: O T HB2 LYS+ 11 - HB3 LYS+ 11 1.75 +/- 0.00 82.206% * 93.1792% (0.40 4.97 101.05) = 99.815% kept O HG2 MET 54 - QB MET 54 2.31 +/- 0.14 16.443% * 0.8537% (0.91 0.02 107.05) = 0.183% HG2 MET 54 - HB ILE 24 4.04 +/- 1.02 1.320% * 0.1303% (0.14 0.02 0.02) = 0.002% HB3 PRO 37 - QB MET 54 8.62 +/- 0.89 0.007% * 0.5982% (0.64 0.02 0.02) = 0.000% T HB2 LYS+ 11 - QB MET 54 9.97 +/- 0.59 0.003% * 0.8022% (0.86 0.02 0.02) = 0.000% HG3 GLN 83 - HB3 LYS+ 11 9.10 +/- 1.23 0.006% * 0.1775% (0.19 0.02 0.02) = 0.000% T HB2 LYS+ 11 - HB ILE 24 8.25 +/- 0.73 0.009% * 0.1224% (0.13 0.02 0.02) = 0.000% HG2 MET 54 - HB3 LYS+ 11 10.14 +/- 0.83 0.002% * 0.3987% (0.43 0.02 0.02) = 0.000% QB ARG+ 88 - QB MET 54 13.95 +/- 1.04 0.000% * 0.9064% (0.97 0.02 0.02) = 0.000% HB2 GLU- 16 - HB3 LYS+ 11 12.36 +/- 1.15 0.001% * 0.3136% (0.34 0.02 0.02) = 0.000% HB2 GLU- 16 - QB MET 54 15.00 +/- 1.14 0.000% * 0.6715% (0.72 0.02 0.02) = 0.000% HG3 GLN 83 - QB MET 54 14.08 +/- 0.56 0.000% * 0.3802% (0.41 0.02 0.02) = 0.000% HB3 PRO 37 - HB ILE 24 13.03 +/- 0.17 0.000% * 0.0913% (0.10 0.02 0.02) = 0.000% QB ARG+ 88 - HB3 LYS+ 11 17.26 +/- 1.29 0.000% * 0.4233% (0.45 0.02 0.02) = 0.000% HB2 GLU- 16 - HB ILE 24 15.10 +/- 0.86 0.000% * 0.1025% (0.11 0.02 0.02) = 0.000% QB ARG+ 88 - HB ILE 24 15.84 +/- 0.61 0.000% * 0.1383% (0.15 0.02 0.02) = 0.000% HB2 MET 1 - QB MET 54 18.69 +/- 2.83 0.000% * 0.2306% (0.25 0.02 0.02) = 0.000% HG3 GLN 83 - HB ILE 24 13.85 +/- 0.69 0.000% * 0.0580% (0.06 0.02 0.02) = 0.000% HB3 PRO 37 - HB3 LYS+ 11 20.04 +/- 0.70 0.000% * 0.2794% (0.30 0.02 0.02) = 0.000% HB2 MET 1 - HB ILE 24 19.71 +/- 3.18 0.000% * 0.0352% (0.04 0.02 0.02) = 0.000% HB2 MET 1 - HB3 LYS+ 11 24.14 +/- 3.09 0.000% * 0.1077% (0.12 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2457 (1.19, 1.85, 37.10 ppm): 21 chemical-shift based assignments, quality = 0.971, support = 5.57, residual support = 107.0: T QE MET 54 - QB MET 54 1.92 +/- 0.57 96.594% * 97.6173% (0.97 5.57 107.05) = 99.997% kept T QE MET 54 - HB ILE 24 4.28 +/- 0.32 1.920% * 0.0535% (0.15 0.02 0.02) = 0.001% HG3 GLU- 23 - HB3 LYS+ 11 7.46 +/- 1.52 0.593% * 0.1396% (0.39 0.02 0.02) = 0.001% HD3 LYS+ 56 - QB MET 54 6.32 +/- 1.12 0.158% * 0.1604% (0.44 0.02 13.83) = 0.000% HG3 GLU- 23 - QB MET 54 9.19 +/- 0.88 0.084% * 0.2988% (0.83 0.02 0.02) = 0.000% HB3 LEU 42 - QB MET 54 7.34 +/- 0.57 0.107% * 0.1471% (0.41 0.02 0.02) = 0.000% HG3 GLU- 23 - HB ILE 24 6.23 +/- 0.12 0.340% * 0.0456% (0.13 0.02 37.23) = 0.000% QG1 VAL 65 - QB MET 54 8.33 +/- 0.41 0.078% * 0.0995% (0.28 0.02 0.02) = 0.000% QG2 THR 39 - QB MET 54 8.32 +/- 0.93 0.024% * 0.3209% (0.89 0.02 0.02) = 0.000% T QE MET 54 - HB3 LYS+ 11 10.39 +/- 0.59 0.011% * 0.1638% (0.45 0.02 0.02) = 0.000% HB3 LEU 42 - HB3 LYS+ 11 10.39 +/- 1.43 0.015% * 0.0687% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB ILE 24 8.47 +/- 0.84 0.042% * 0.0245% (0.07 0.02 0.02) = 0.000% HB3 LEU 42 - HB ILE 24 10.18 +/- 0.50 0.017% * 0.0224% (0.06 0.02 0.02) = 0.000% QG2 THR 4 - QB MET 54 16.04 +/- 2.03 0.001% * 0.3103% (0.86 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 24 12.39 +/- 0.49 0.005% * 0.0490% (0.14 0.02 0.02) = 0.000% QG2 THR 39 - HB3 LYS+ 11 15.78 +/- 1.19 0.001% * 0.1498% (0.42 0.02 0.02) = 0.000% QG2 THR 4 - HB3 LYS+ 11 17.57 +/- 2.70 0.001% * 0.1449% (0.40 0.02 0.02) = 0.000% QG1 VAL 65 - HB ILE 24 12.42 +/- 0.29 0.005% * 0.0152% (0.04 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 LYS+ 11 14.71 +/- 0.63 0.002% * 0.0465% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB3 LYS+ 11 16.08 +/- 1.20 0.001% * 0.0749% (0.21 0.02 0.02) = 0.000% QG2 THR 4 - HB ILE 24 16.54 +/- 2.52 0.001% * 0.0474% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2458 (0.78, 1.85, 37.10 ppm): 15 chemical-shift based assignments, quality = 0.575, support = 1.57, residual support = 19.3: QG2 VAL 61 - QB MET 54 4.06 +/- 0.39 10.946% * 87.6225% (0.89 2.43 29.91) = 64.654% kept O HG13 ILE 24 - HB ILE 24 2.92 +/- 0.09 64.500% * 8.0643% (0.05 4.26 209.02) = 35.064% QG2 VAL 61 - HB ILE 24 3.76 +/- 0.14 14.562% * 0.1099% (0.14 0.02 9.78) = 0.108% HG LEU 22 - HB3 LYS+ 11 5.02 +/- 0.96 4.198% * 0.3132% (0.39 0.02 14.75) = 0.089% HG13 ILE 24 - QB MET 54 5.45 +/- 0.56 1.804% * 0.2478% (0.31 0.02 0.02) = 0.030% HG LEU 22 - QB MET 54 6.86 +/- 1.03 0.632% * 0.6707% (0.83 0.02 0.02) = 0.029% HG13 ILE 24 - HB3 LYS+ 11 5.59 +/- 0.69 1.816% * 0.1157% (0.14 0.02 0.02) = 0.014% HG LEU 22 - HB ILE 24 6.27 +/- 1.22 1.414% * 0.1023% (0.13 0.02 2.86) = 0.010% QG2 ILE 96 - HB3 LYS+ 11 10.08 +/- 0.64 0.041% * 0.3717% (0.46 0.02 0.02) = 0.001% QG2 VAL 61 - HB3 LYS+ 11 10.07 +/- 0.48 0.040% * 0.3363% (0.42 0.02 0.02) = 0.001% HB2 LEU 76 - HB3 LYS+ 11 10.85 +/- 0.99 0.028% * 0.3253% (0.40 0.02 0.02) = 0.001% HB2 LEU 76 - QB MET 54 13.47 +/- 0.58 0.007% * 0.6965% (0.86 0.02 0.02) = 0.000% QG2 ILE 96 - QB MET 54 14.71 +/- 0.34 0.004% * 0.7959% (0.98 0.02 0.02) = 0.000% QG2 ILE 96 - HB ILE 24 15.53 +/- 0.46 0.003% * 0.1214% (0.15 0.02 0.02) = 0.000% HB2 LEU 76 - HB ILE 24 15.22 +/- 0.42 0.003% * 0.1063% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2459 (0.59, 1.85, 37.10 ppm): 12 chemical-shift based assignments, quality = 0.0917, support = 5.98, residual support = 208.8: O QG2 ILE 24 - HB ILE 24 2.11 +/- 0.01 81.087% * 92.7172% (0.09 5.99 209.02) = 99.911% kept QD2 LEU 22 - HB3 LYS+ 11 3.27 +/- 0.89 17.575% * 0.2737% (0.08 0.02 14.75) = 0.064% QG2 ILE 24 - QB MET 54 4.84 +/- 0.38 0.742% * 2.0298% (0.60 0.02 0.02) = 0.020% QG2 ILE 24 - HB3 LYS+ 11 6.15 +/- 0.72 0.209% * 0.9479% (0.28 0.02 0.02) = 0.003% QD1 LEU 42 - QB MET 54 7.19 +/- 0.55 0.067% * 1.1415% (0.34 0.02 0.02) = 0.001% QD2 LEU 22 - QB MET 54 6.93 +/- 0.54 0.075% * 0.5861% (0.17 0.02 0.02) = 0.001% QD2 LEU 22 - HB ILE 24 6.01 +/- 0.69 0.197% * 0.0894% (0.03 0.02 2.86) = 0.000% QD1 LEU 42 - HB3 LYS+ 11 8.94 +/- 1.05 0.018% * 0.5331% (0.16 0.02 0.02) = 0.000% QD1 ILE 96 - HB3 LYS+ 11 8.84 +/- 0.86 0.018% * 0.4345% (0.13 0.02 0.02) = 0.000% QD1 ILE 96 - QB MET 54 12.43 +/- 0.26 0.002% * 0.9305% (0.28 0.02 0.02) = 0.000% QD1 LEU 42 - HB ILE 24 9.78 +/- 0.54 0.009% * 0.1742% (0.05 0.02 0.02) = 0.000% QD1 ILE 96 - HB ILE 24 13.50 +/- 0.42 0.001% * 0.1420% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2460 (1.18, 2.08, 32.48 ppm): 12 chemical-shift based assignments, quality = 0.794, support = 5.46, residual support = 107.0: O QE MET 54 - HG2 MET 54 2.95 +/- 0.35 98.411% * 98.1578% (0.79 5.46 107.05) = 99.996% kept HD3 LYS+ 56 - HG2 MET 54 7.68 +/- 1.22 0.705% * 0.3258% (0.72 0.02 13.83) = 0.002% QG2 THR 39 - HG2 MET 54 10.12 +/- 1.02 0.116% * 0.4487% (0.99 0.02 0.02) = 0.001% HG3 GLU- 23 - HG2 MET 54 9.12 +/- 0.95 0.141% * 0.2540% (0.56 0.02 0.02) = 0.000% HB3 LEU 42 - HG2 MET 54 8.47 +/- 1.00 0.386% * 0.0888% (0.20 0.02 0.02) = 0.000% QG2 THR 4 - HB2 MET 1 9.81 +/- 1.64 0.217% * 0.0645% (0.14 0.02 0.02) = 0.000% QG2 THR 4 - HG2 MET 54 17.85 +/- 2.48 0.003% * 0.4477% (0.99 0.02 0.02) = 0.000% QG2 THR 39 - HB2 MET 1 16.99 +/- 2.73 0.007% * 0.0646% (0.14 0.02 0.02) = 0.000% QE MET 54 - HB2 MET 1 15.51 +/- 2.43 0.009% * 0.0518% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB2 MET 1 18.15 +/- 2.98 0.003% * 0.0469% (0.10 0.02 0.02) = 0.000% HG3 GLU- 23 - HB2 MET 1 23.78 +/- 3.68 0.001% * 0.0366% (0.08 0.02 0.02) = 0.000% HB3 LEU 42 - HB2 MET 1 24.00 +/- 2.47 0.001% * 0.0128% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2461 (1.19, 2.01, 32.48 ppm): 21 chemical-shift based assignments, quality = 0.971, support = 5.57, residual support = 107.0: O T QE MET 54 - HG3 MET 54 2.92 +/- 0.46 94.253% * 97.7676% (0.97 5.57 107.05) = 99.993% kept T QE MET 54 - HB2 ARG+ 53 6.04 +/- 0.58 2.296% * 0.1053% (0.29 0.02 23.01) = 0.003% HD3 LYS+ 56 - HG3 MET 54 7.58 +/- 1.15 1.031% * 0.1607% (0.44 0.02 13.83) = 0.002% HG3 GLU- 23 - HG3 MET 54 9.16 +/- 0.82 0.170% * 0.2993% (0.83 0.02 0.02) = 0.001% QG1 VAL 65 - HB2 ARG+ 53 6.46 +/- 0.75 1.160% * 0.0299% (0.08 0.02 0.02) = 0.000% HB3 LEU 42 - HG3 MET 54 8.63 +/- 1.00 0.202% * 0.1473% (0.41 0.02 0.02) = 0.000% QG2 THR 39 - HB2 ARG+ 53 8.39 +/- 0.73 0.292% * 0.0963% (0.27 0.02 0.02) = 0.000% QG2 THR 39 - HG3 MET 54 10.21 +/- 1.01 0.073% * 0.3214% (0.89 0.02 0.02) = 0.000% QG1 VAL 65 - HG3 MET 54 9.60 +/- 0.58 0.127% * 0.0996% (0.28 0.02 0.02) = 0.000% QG2 THR 4 - HB3 MET 1 9.56 +/- 1.61 0.152% * 0.0711% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB2 ARG+ 53 10.00 +/- 1.21 0.134% * 0.0482% (0.13 0.02 0.02) = 0.000% HB3 LEU 42 - HB2 ARG+ 53 10.04 +/- 0.59 0.075% * 0.0442% (0.12 0.02 0.02) = 0.000% T QE MET 54 - HB3 MET 1 15.51 +/- 2.36 0.013% * 0.0803% (0.22 0.02 0.02) = 0.000% QG2 THR 4 - HG3 MET 54 18.07 +/- 2.25 0.003% * 0.3108% (0.86 0.02 0.02) = 0.000% HG3 GLU- 23 - HB2 ARG+ 53 15.20 +/- 0.37 0.006% * 0.0897% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 MET 1 16.78 +/- 2.63 0.006% * 0.0735% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 56 - HB3 MET 1 18.19 +/- 2.92 0.005% * 0.0367% (0.10 0.02 0.02) = 0.000% QG2 THR 4 - HB2 ARG+ 53 21.34 +/- 2.11 0.001% * 0.0932% (0.26 0.02 0.02) = 0.000% HG3 GLU- 23 - HB3 MET 1 23.86 +/- 3.75 0.001% * 0.0685% (0.19 0.02 0.02) = 0.000% HB3 LEU 42 - HB3 MET 1 23.85 +/- 2.43 0.001% * 0.0337% (0.09 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 MET 1 26.26 +/- 2.36 0.000% * 0.0228% (0.06 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2462 (0.55, 2.01, 32.48 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 8.22, residual support = 56.0: T QD2 LEU 63 - HG3 MET 54 2.58 +/- 0.45 93.971% * 99.4904% (0.94 8.22 55.98) = 99.995% kept T QD2 LEU 63 - HB2 ARG+ 53 4.43 +/- 0.19 5.690% * 0.0726% (0.28 0.02 1.47) = 0.004% T QD2 LEU 22 - HG3 MET 54 7.12 +/- 0.60 0.313% * 0.2049% (0.79 0.02 0.02) = 0.001% T QD2 LEU 22 - HB2 ARG+ 53 11.20 +/- 0.19 0.020% * 0.0614% (0.24 0.02 0.02) = 0.000% QG2 ILE 95 - HG3 MET 54 15.74 +/- 0.67 0.002% * 0.0448% (0.17 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 MET 1 19.32 +/- 2.22 0.001% * 0.0554% (0.21 0.02 0.02) = 0.000% T QD2 LEU 22 - HB3 MET 1 21.47 +/- 2.28 0.001% * 0.0469% (0.18 0.02 0.02) = 0.000% QG2 ILE 95 - HB2 ARG+ 53 18.46 +/- 0.24 0.001% * 0.0134% (0.05 0.02 0.02) = 0.000% QG2 ILE 95 - HB3 MET 1 23.61 +/- 1.65 0.000% * 0.0103% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2463 (0.56, 2.08, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 5.66, residual support = 56.0: QD2 LEU 63 - HG2 MET 54 2.64 +/- 0.61 99.481% * 99.5598% (0.99 5.66 55.98) = 99.998% kept QD2 LEU 22 - HG2 MET 54 7.07 +/- 0.50 0.516% * 0.3405% (0.96 0.02 0.02) = 0.002% QD2 LEU 63 - HB2 MET 1 19.38 +/- 2.26 0.002% * 0.0507% (0.14 0.02 0.02) = 0.000% QD2 LEU 22 - HB2 MET 1 21.49 +/- 2.26 0.001% * 0.0491% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2464 (0.75, 2.08, 32.48 ppm): 6 chemical-shift based assignments, quality = 0.221, support = 2.24, residual support = 29.9: QG1 VAL 61 - HG2 MET 54 2.79 +/- 0.68 99.884% * 92.5823% (0.22 2.24 29.91) = 99.996% kept QD1 LEU 43 - HG2 MET 54 12.33 +/- 1.03 0.066% * 2.6975% (0.72 0.02 0.02) = 0.002% QG2 VAL 71 - HG2 MET 54 12.03 +/- 0.41 0.043% * 3.6819% (0.98 0.02 0.02) = 0.002% QG1 VAL 61 - HB2 MET 1 16.99 +/- 2.68 0.006% * 0.1192% (0.03 0.02 0.02) = 0.000% QD1 LEU 43 - HB2 MET 1 21.00 +/- 2.08 0.001% * 0.3886% (0.10 0.02 0.02) = 0.000% QG2 VAL 71 - HB2 MET 1 27.79 +/- 2.23 0.000% * 0.5305% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2465 (0.76, 2.01, 32.48 ppm): 9 chemical-shift based assignments, quality = 0.535, support = 0.0112, residual support = 0.0112: QG2 VAL 71 - HG3 MET 54 12.01 +/- 0.45 27.254% * 38.8081% (0.96 0.02 0.02) = 55.968% kept QD1 LEU 43 - HG3 MET 54 12.48 +/- 1.06 22.816% * 19.5736% (0.48 0.02 0.02) = 23.632% QG2 VAL 71 - HB2 ARG+ 53 13.00 +/- 0.45 16.701% * 11.6330% (0.29 0.02 0.02) = 10.280% QD1 LEU 43 - HB2 ARG+ 53 12.11 +/- 0.34 25.157% * 5.8674% (0.14 0.02 0.02) = 7.811% QG2 ILE 96 - HG3 MET 54 16.14 +/- 0.53 4.524% * 7.0425% (0.17 0.02 0.02) = 1.686% QD1 LEU 43 - HB3 MET 1 20.80 +/- 2.00 1.256% * 4.4770% (0.11 0.02 0.02) = 0.297% QG2 ILE 96 - HB2 ARG+ 53 18.70 +/- 0.30 1.867% * 2.1110% (0.05 0.02 0.02) = 0.209% QG2 VAL 71 - HB3 MET 1 27.72 +/- 2.25 0.211% * 8.8765% (0.22 0.02 0.02) = 0.099% QG2 ILE 96 - HB3 MET 1 27.57 +/- 2.05 0.215% * 1.6108% (0.04 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 20 structures by 6.51 A, eliminated. Peak unassigned. Peak 2466 (8.08, 5.42, 54.98 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.12, residual support = 107.0: O HN MET 54 - HA MET 54 2.92 +/- 0.00 97.940% * 99.0052% (0.80 6.12 107.05) = 99.992% kept HN LEU 22 - HA MET 54 5.57 +/- 0.14 2.056% * 0.3820% (0.95 0.02 0.02) = 0.008% HN ASP- 89 - HA MET 54 17.04 +/- 0.83 0.003% * 0.4003% (0.99 0.02 0.02) = 0.000% HN ARG+ 48 - HA MET 54 21.03 +/- 0.27 0.001% * 0.2125% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2467 (9.27, 5.42, 54.98 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 6.06, residual support = 78.8: O HN LYS+ 55 - HA MET 54 2.38 +/- 0.08 99.992% * 99.1819% (0.90 6.06 78.85) = 100.000% kept HN LEU 43 - HA MET 54 12.92 +/- 0.34 0.004% * 0.2363% (0.65 0.02 0.02) = 0.000% HN GLN 83 - HA MET 54 15.11 +/- 0.32 0.002% * 0.3455% (0.95 0.02 0.02) = 0.000% HN ARG+ 90 - HA MET 54 14.50 +/- 0.62 0.002% * 0.2363% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2468 (9.27, 1.85, 37.10 ppm): 12 chemical-shift based assignments, quality = 0.889, support = 5.98, residual support = 78.8: HN LYS+ 55 - QB MET 54 3.25 +/- 0.47 95.833% * 98.4637% (0.89 5.98 78.85) = 99.995% kept HN GLN 83 - HB3 LYS+ 11 7.10 +/- 1.18 1.634% * 0.1622% (0.44 0.02 0.02) = 0.003% HN LYS+ 55 - HB ILE 24 6.36 +/- 0.31 2.142% * 0.0503% (0.14 0.02 0.02) = 0.001% HN LEU 43 - QB MET 54 10.70 +/- 0.46 0.110% * 0.2376% (0.64 0.02 0.02) = 0.000% HN ARG+ 90 - QB MET 54 11.27 +/- 1.01 0.096% * 0.2376% (0.64 0.02 0.02) = 0.000% HN GLN 83 - QB MET 54 12.50 +/- 0.37 0.037% * 0.3474% (0.94 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 LYS+ 11 12.57 +/- 0.55 0.038% * 0.1538% (0.42 0.02 0.02) = 0.000% HN LEU 43 - HB3 LYS+ 11 13.18 +/- 1.45 0.033% * 0.1110% (0.30 0.02 0.02) = 0.000% HN GLN 83 - HB ILE 24 12.54 +/- 0.37 0.037% * 0.0530% (0.14 0.02 0.02) = 0.000% HN LEU 43 - HB ILE 24 13.86 +/- 0.25 0.020% * 0.0363% (0.10 0.02 0.02) = 0.000% HN ARG+ 90 - HB ILE 24 14.57 +/- 0.37 0.015% * 0.0363% (0.10 0.02 0.02) = 0.000% HN ARG+ 90 - HB3 LYS+ 11 17.80 +/- 1.17 0.005% * 0.1110% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2469 (8.08, 1.85, 37.10 ppm): 12 chemical-shift based assignments, quality = 0.641, support = 6.04, residual support = 107.0: O HN MET 54 - QB MET 54 2.55 +/- 0.28 96.961% * 97.8811% (0.64 6.04 107.05) = 99.987% kept HN LEU 22 - QB MET 54 5.74 +/- 0.82 2.439% * 0.4998% (0.99 0.02 0.02) = 0.013% HN LEU 22 - HB ILE 24 6.95 +/- 0.27 0.314% * 0.0763% (0.15 0.02 2.86) = 0.000% HN LEU 22 - HB3 LYS+ 11 8.81 +/- 0.67 0.076% * 0.2334% (0.46 0.02 14.75) = 0.000% HN MET 54 - HB ILE 24 7.77 +/- 0.52 0.194% * 0.0494% (0.10 0.02 0.02) = 0.000% HN ASP- 89 - QB MET 54 13.33 +/- 1.06 0.005% * 0.4965% (0.98 0.02 0.02) = 0.000% HN MET 54 - HB3 LYS+ 11 13.47 +/- 0.82 0.006% * 0.1513% (0.30 0.02 0.02) = 0.000% HN ASP- 89 - HB3 LYS+ 11 17.91 +/- 1.16 0.001% * 0.2319% (0.46 0.02 0.02) = 0.000% HN ASP- 89 - HB ILE 24 15.74 +/- 0.97 0.002% * 0.0758% (0.15 0.02 0.02) = 0.000% HN ARG+ 48 - QB MET 54 18.59 +/- 0.32 0.001% * 0.1880% (0.37 0.02 0.02) = 0.000% HN ARG+ 48 - HB3 LYS+ 11 21.43 +/- 1.61 0.000% * 0.0878% (0.17 0.02 0.02) = 0.000% HN ARG+ 48 - HB ILE 24 23.26 +/- 0.34 0.000% * 0.0287% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2470 (5.14, 1.85, 37.10 ppm): 6 chemical-shift based assignments, quality = 0.401, support = 5.14, residual support = 101.0: O T HA LYS+ 11 - HB3 LYS+ 11 2.52 +/- 0.26 99.406% * 97.5572% (0.40 5.14 101.05) = 99.997% kept T HA LEU 82 - HB3 LYS+ 11 6.89 +/- 0.90 0.523% * 0.4340% (0.46 0.02 14.36) = 0.002% T HA LYS+ 11 - QB MET 54 11.77 +/- 0.63 0.012% * 0.8134% (0.86 0.02 0.02) = 0.000% T HA LYS+ 11 - HB ILE 24 9.45 +/- 0.60 0.047% * 0.1241% (0.13 0.02 0.02) = 0.000% T HA LEU 82 - QB MET 54 13.25 +/- 0.42 0.005% * 0.9294% (0.98 0.02 0.02) = 0.000% T HA LEU 82 - HB ILE 24 13.20 +/- 0.45 0.005% * 0.1418% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2471 (6.13, 1.85, 37.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (9.27, 2.08, 32.48 ppm): 8 chemical-shift based assignments, quality = 0.889, support = 5.85, residual support = 78.8: HN LYS+ 55 - HG2 MET 54 3.90 +/- 0.94 99.336% * 98.9839% (0.89 5.85 78.85) = 99.998% kept HN LEU 43 - HG2 MET 54 12.27 +/- 0.89 0.308% * 0.2442% (0.64 0.02 0.02) = 0.001% HN GLN 83 - HG2 MET 54 13.44 +/- 0.55 0.127% * 0.3571% (0.94 0.02 0.02) = 0.000% HN ARG+ 90 - HG2 MET 54 13.21 +/- 0.96 0.184% * 0.2442% (0.64 0.02 0.02) = 0.000% HN ARG+ 90 - HB2 MET 1 16.81 +/- 2.70 0.036% * 0.0352% (0.09 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 MET 1 22.89 +/- 3.10 0.005% * 0.0488% (0.13 0.02 0.02) = 0.000% HN GLN 83 - HB2 MET 1 25.93 +/- 2.30 0.002% * 0.0514% (0.14 0.02 0.02) = 0.000% HN LEU 43 - HB2 MET 1 25.08 +/- 2.32 0.003% * 0.0352% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2473 (8.08, 2.08, 32.48 ppm): 8 chemical-shift based assignments, quality = 0.641, support = 5.92, residual support = 106.9: HN MET 54 - HG2 MET 54 4.10 +/- 0.94 83.048% * 98.5607% (0.64 5.92 107.05) = 99.894% kept HN LEU 22 - HG2 MET 54 6.03 +/- 0.66 16.796% * 0.5132% (0.99 0.02 0.02) = 0.105% HN ASP- 89 - HG2 MET 54 15.25 +/- 1.31 0.051% * 0.5098% (0.98 0.02 0.02) = 0.000% HN ASP- 89 - HB2 MET 1 15.70 +/- 2.67 0.086% * 0.0735% (0.14 0.02 0.02) = 0.000% HN ARG+ 48 - HG2 MET 54 21.25 +/- 1.04 0.006% * 0.1931% (0.37 0.02 0.02) = 0.000% HN MET 54 - HB2 MET 1 21.72 +/- 2.83 0.010% * 0.0479% (0.09 0.02 0.02) = 0.000% HN LEU 22 - HB2 MET 1 26.15 +/- 2.95 0.003% * 0.0739% (0.14 0.02 0.02) = 0.000% HN ARG+ 48 - HB2 MET 1 33.80 +/- 2.61 0.000% * 0.0278% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2474 (9.27, 2.01, 32.48 ppm): 12 chemical-shift based assignments, quality = 0.889, support = 5.99, residual support = 78.8: HN LYS+ 55 - HG3 MET 54 3.56 +/- 1.08 93.194% * 98.5692% (0.89 5.99 78.85) = 99.992% kept HN LYS+ 55 - HB2 ARG+ 53 6.14 +/- 0.45 6.134% * 0.0987% (0.27 0.02 0.02) = 0.007% HN LEU 43 - HG3 MET 54 12.44 +/- 0.97 0.215% * 0.2375% (0.64 0.02 0.02) = 0.001% HN ARG+ 90 - HG3 MET 54 13.41 +/- 1.22 0.141% * 0.2375% (0.64 0.02 0.02) = 0.000% HN GLN 83 - HG3 MET 54 13.65 +/- 0.77 0.095% * 0.3473% (0.94 0.02 0.02) = 0.000% HN LEU 43 - HB2 ARG+ 53 12.99 +/- 0.29 0.105% * 0.0712% (0.19 0.02 0.02) = 0.000% HN ARG+ 90 - HB2 ARG+ 53 13.91 +/- 0.55 0.058% * 0.0712% (0.19 0.02 0.02) = 0.000% HN ARG+ 90 - HB3 MET 1 16.58 +/- 2.55 0.035% * 0.0543% (0.15 0.02 0.02) = 0.000% HN GLN 83 - HB2 ARG+ 53 17.64 +/- 0.32 0.016% * 0.1041% (0.28 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 MET 1 22.89 +/- 3.02 0.004% * 0.0753% (0.20 0.02 0.02) = 0.000% HN GLN 83 - HB3 MET 1 25.82 +/- 2.44 0.002% * 0.0794% (0.21 0.02 0.02) = 0.000% HN LEU 43 - HB3 MET 1 24.88 +/- 2.26 0.002% * 0.0543% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2475 (8.09, 2.01, 32.48 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 4.07, residual support = 72.2: HN MET 54 - HG3 MET 54 4.02 +/- 0.99 33.265% * 78.2040% (0.41 6.04 107.05) = 67.406% kept HN MET 54 - HB2 ARG+ 53 3.49 +/- 0.57 63.434% * 19.8007% (0.12 5.10 23.01) = 32.546% HN LEU 22 - HG3 MET 54 5.88 +/- 0.76 3.086% * 0.5957% (0.94 0.02 0.02) = 0.048% HN LEU 22 - HB2 ARG+ 53 9.32 +/- 0.16 0.171% * 0.1786% (0.28 0.02 0.02) = 0.001% HN ASP- 89 - HG3 MET 54 15.49 +/- 1.36 0.010% * 0.5463% (0.86 0.02 0.02) = 0.000% HN ASP- 89 - HB3 MET 1 15.43 +/- 2.55 0.025% * 0.1249% (0.20 0.02 0.02) = 0.000% HN ASP- 89 - HB2 ARG+ 53 17.14 +/- 0.71 0.004% * 0.1638% (0.26 0.02 0.02) = 0.000% HN ARG+ 48 - HG3 MET 54 21.34 +/- 0.95 0.001% * 0.1246% (0.20 0.02 0.02) = 0.000% HN MET 54 - HB3 MET 1 21.66 +/- 2.73 0.002% * 0.0592% (0.09 0.02 0.02) = 0.000% HN ARG+ 48 - HB2 ARG+ 53 19.86 +/- 0.52 0.002% * 0.0374% (0.06 0.02 0.02) = 0.000% HN LEU 22 - HB3 MET 1 26.14 +/- 2.95 0.000% * 0.1363% (0.21 0.02 0.02) = 0.000% HN ARG+ 48 - HB3 MET 1 33.57 +/- 2.57 0.000% * 0.0285% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2476 (7.03, 1.19, 58.70 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 4.79, residual support = 27.2: QE PHE 32 - QE MET 54 2.67 +/- 0.11 99.993% * 99.2287% (0.98 4.79 27.17) = 100.000% kept HN LYS+ 17 - QE MET 54 13.96 +/- 0.43 0.005% * 0.1306% (0.31 0.02 0.02) = 0.000% HZ2 TRP 50 - QE MET 54 17.66 +/- 0.25 0.001% * 0.2737% (0.65 0.02 0.02) = 0.000% HD2 HIS 99 - QE MET 54 24.48 +/- 1.07 0.000% * 0.3670% (0.87 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2477 (7.29, 1.19, 58.70 ppm): 2 chemical-shift based assignments, quality = 0.564, support = 0.02, residual support = 0.02: QD PHE 36 - QE MET 54 6.52 +/- 0.31 99.209% * 76.3747% (0.56 0.02 0.02) = 99.754% kept HE21 GLN 83 - QE MET 54 14.72 +/- 0.85 0.791% * 23.6253% (0.17 0.02 0.02) = 0.246% Distance limit 5.50 A violated in 20 structures by 1.02 A, eliminated. Peak unassigned. Peak 2478 (7.55, 1.19, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.43, residual support = 27.2: QD PHE 32 - QE MET 54 2.61 +/- 0.19 99.605% * 99.1058% (0.87 4.43 27.17) = 99.998% kept HN ASN 29 - QE MET 54 6.59 +/- 0.35 0.394% * 0.4312% (0.83 0.02 0.02) = 0.002% HN LYS+ 80 - QE MET 54 18.40 +/- 0.48 0.001% * 0.4630% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2479 (8.07, 1.19, 58.70 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 6.76, residual support = 107.0: HN MET 54 - QE MET 54 3.43 +/- 0.32 98.843% * 99.1650% (0.87 6.76 107.05) = 99.996% kept HN LEU 22 - QE MET 54 7.46 +/- 0.31 1.097% * 0.3034% (0.89 0.02 0.02) = 0.003% HN ASP- 89 - QE MET 54 12.17 +/- 0.74 0.057% * 0.3264% (0.96 0.02 0.02) = 0.000% HN ARG+ 48 - QE MET 54 19.35 +/- 0.29 0.003% * 0.2052% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.72, 1.19, 58.70 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 5.15, residual support = 13.8: HN LYS+ 56 - QE MET 54 4.30 +/- 0.23 98.200% * 98.8132% (0.99 5.15 13.83) = 99.997% kept HN GLY 27 - QE MET 54 8.95 +/- 0.39 1.385% * 0.1320% (0.34 0.02 0.02) = 0.002% HN MET 10 - QE MET 54 12.01 +/- 0.39 0.229% * 0.2192% (0.56 0.02 0.02) = 0.001% HN LEU 82 - QE MET 54 13.85 +/- 0.46 0.098% * 0.3573% (0.92 0.02 0.02) = 0.000% HN PHE 13 - QE MET 54 15.07 +/- 0.75 0.061% * 0.1884% (0.49 0.02 0.02) = 0.000% HN ASP- 78 - QE MET 54 17.96 +/- 0.39 0.020% * 0.2037% (0.52 0.02 0.02) = 0.000% HN GLY 98 - QE MET 54 21.44 +/- 0.37 0.007% * 0.0862% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2481 (8.89, 1.19, 58.70 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 3.24, residual support = 2.45: HN PHE 62 - QE MET 54 4.54 +/- 0.32 87.235% * 97.5718% (0.41 3.25 2.45) = 99.804% kept HN LEU 63 - QE MET 54 6.27 +/- 0.34 12.694% * 1.3106% (0.89 0.02 55.98) = 0.195% HN GLU- 16 - QE MET 54 15.88 +/- 0.46 0.050% * 0.7113% (0.49 0.02 0.02) = 0.000% HN GLY 79 - QE MET 54 18.38 +/- 0.54 0.021% * 0.4063% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2482 (9.27, 1.19, 58.70 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 8.73, residual support = 78.8: HN LYS+ 55 - QE MET 54 3.73 +/- 0.27 99.586% * 99.4312% (0.89 8.73 78.85) = 99.999% kept HN ARG+ 90 - QE MET 54 10.35 +/- 0.30 0.243% * 0.1643% (0.65 0.02 0.02) = 0.000% HN LEU 43 - QE MET 54 11.71 +/- 0.27 0.115% * 0.1643% (0.65 0.02 0.02) = 0.000% HN GLN 83 - QE MET 54 13.22 +/- 0.39 0.055% * 0.2402% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2483 (6.75, 1.19, 58.70 ppm): 3 chemical-shift based assignments, quality = 0.108, support = 0.014, residual support = 0.014: QE TYR 31 - QE MET 54 9.21 +/- 1.38 92.595% * 8.6816% (0.15 0.02 0.02) = 70.000% kept QE TYR 97 - QE MET 54 15.75 +/- 0.37 4.370% * 50.4610% (0.89 0.02 0.02) = 19.202% HN ASN 74 - QE MET 54 16.77 +/- 0.35 3.035% * 40.8575% (0.72 0.02 0.02) = 10.798% Distance limit 5.50 A violated in 18 structures by 3.75 A, eliminated. Peak unassigned. Peak 2484 (1.34, 1.67, 37.70 ppm): 7 chemical-shift based assignments, quality = 0.972, support = 6.78, residual support = 130.6: O T QG LYS+ 55 - HB3 LYS+ 55 2.20 +/- 0.01 99.821% * 99.0038% (0.97 6.78 130.62) = 100.000% kept QB ALA 34 - HB3 LYS+ 55 6.81 +/- 0.52 0.140% * 0.2165% (0.72 0.02 0.02) = 0.000% HG LEU 63 - HB3 LYS+ 55 9.10 +/- 0.46 0.021% * 0.1451% (0.48 0.02 13.64) = 0.000% QG LYS+ 60 - HB3 LYS+ 55 9.62 +/- 0.32 0.015% * 0.1808% (0.60 0.02 0.02) = 0.000% T HG2 LYS+ 17 - HB3 LYS+ 55 13.64 +/- 1.13 0.002% * 0.2048% (0.68 0.02 0.02) = 0.000% HG12 ILE 14 - HB3 LYS+ 55 17.36 +/- 1.08 0.000% * 0.0920% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 88 - HB3 LYS+ 55 23.49 +/- 1.40 0.000% * 0.1569% (0.52 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2485 (0.95, 1.67, 37.70 ppm): 7 chemical-shift based assignments, quality = 0.493, support = 3.06, residual support = 26.5: HG3 LYS+ 56 - HB3 LYS+ 55 5.06 +/- 0.35 15.924% * 83.5133% (0.97 6.02 52.33) = 50.733% kept QG2 THR 64 - HB3 LYS+ 55 3.75 +/- 0.39 83.878% * 15.3967% (0.31 3.53 33.93) = 49.266% QG2 VAL 52 - HB3 LYS+ 55 10.92 +/- 0.45 0.139% * 0.2054% (0.72 0.02 0.02) = 0.001% QG2 ILE 14 - HB3 LYS+ 55 13.84 +/- 0.82 0.036% * 0.2804% (0.98 0.02 0.02) = 0.000% QD2 LEU 82 - HB3 LYS+ 55 15.44 +/- 0.52 0.018% * 0.2611% (0.91 0.02 0.02) = 0.000% QG2 ILE 85 - HB3 LYS+ 55 19.94 +/- 0.50 0.004% * 0.1601% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 LYS+ 55 24.40 +/- 0.40 0.001% * 0.1830% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Peak 2486 (2.52, 1.67, 37.70 ppm): 7 chemical-shift based assignments, quality = 0.6, support = 1.39, residual support = 15.4: QB PHE 62 - HB3 LYS+ 55 4.53 +/- 0.60 73.970% * 92.7646% (0.60 1.39 15.41) = 99.853% kept HE2 LYS+ 56 - HB3 LYS+ 55 5.71 +/- 1.02 25.929% * 0.3851% (0.17 0.02 52.33) = 0.145% HB3 ASP- 41 - HB3 LYS+ 55 16.67 +/- 0.47 0.032% * 2.1798% (0.98 0.02 0.02) = 0.001% HB2 ARG+ 90 - HB3 LYS+ 55 15.35 +/- 0.33 0.055% * 0.8254% (0.37 0.02 0.02) = 0.001% HB3 ASN 75 - HB3 LYS+ 55 23.78 +/- 0.70 0.004% * 2.1943% (0.99 0.02 0.02) = 0.000% HB3 TYR 81 - HB3 LYS+ 55 23.20 +/- 0.61 0.005% * 0.8254% (0.37 0.02 0.02) = 0.000% HG3 MET 1 - HB3 LYS+ 55 24.90 +/- 3.40 0.005% * 0.8254% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2487 (2.91, 1.67, 37.70 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 0.0196, residual support = 0.0196: QB ASN 29 - HB3 LYS+ 55 10.69 +/- 0.32 92.248% * 59.3331% (0.96 0.02 0.02) = 98.004% kept HB2 TYR 93 - HB3 LYS+ 55 20.38 +/- 0.51 1.954% * 32.3464% (0.52 0.02 0.02) = 1.132% HB3 PHE 9 - HB3 LYS+ 55 17.04 +/- 0.39 5.797% * 8.3205% (0.13 0.02 0.02) = 0.864% Distance limit 5.50 A violated in 20 structures by 5.19 A, eliminated. Peak unassigned. Peak 2488 (1.33, 1.75, 37.70 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 6.11, residual support = 130.6: O T QG LYS+ 55 - HB2 LYS+ 55 2.41 +/- 0.05 99.767% * 97.5803% (0.52 6.11 130.62) = 99.999% kept QB ALA 34 - HB2 LYS+ 55 7.50 +/- 0.46 0.126% * 0.6015% (0.98 0.02 0.02) = 0.001% T HG LEU 63 - HB2 LYS+ 55 7.83 +/- 0.31 0.086% * 0.5857% (0.96 0.02 13.64) = 0.001% QG LYS+ 60 - HB2 LYS+ 55 10.33 +/- 0.27 0.016% * 0.6055% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 17 - HB2 LYS+ 55 12.89 +/- 0.99 0.005% * 0.1201% (0.20 0.02 0.02) = 0.000% T HG12 ILE 14 - HB2 LYS+ 55 16.87 +/- 1.14 0.001% * 0.5069% (0.83 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2489 (0.95, 1.75, 37.70 ppm): 7 chemical-shift based assignments, quality = 0.306, support = 4.48, residual support = 33.9: QG2 THR 64 - HB2 LYS+ 55 2.35 +/- 0.38 99.323% * 93.4631% (0.31 4.48 33.93) = 99.990% kept T HG3 LYS+ 56 - HB2 LYS+ 55 5.87 +/- 0.49 0.643% * 1.3256% (0.97 0.02 52.33) = 0.009% QG2 VAL 52 - HB2 LYS+ 55 9.61 +/- 0.43 0.026% * 0.9820% (0.72 0.02 0.02) = 0.000% T QG2 ILE 14 - HB2 LYS+ 55 13.38 +/- 0.84 0.004% * 1.3404% (0.98 0.02 0.02) = 0.000% T QD2 LEU 82 - HB2 LYS+ 55 14.46 +/- 0.40 0.002% * 1.2484% (0.91 0.02 0.02) = 0.000% T QG2 ILE 85 - HB2 LYS+ 55 19.21 +/- 0.48 0.000% * 0.7656% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB2 LYS+ 55 22.76 +/- 0.44 0.000% * 0.8749% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2490 (2.49, 1.75, 37.70 ppm): 3 chemical-shift based assignments, quality = 0.372, support = 1.38, residual support = 15.4: T QB PHE 62 - HB2 LYS+ 55 4.16 +/- 0.47 99.870% * 94.2919% (0.37 1.38 15.41) = 99.996% kept HG2 GLU- 68 - HB2 LYS+ 55 14.81 +/- 0.50 0.061% * 3.5052% (0.96 0.02 0.02) = 0.002% HB2 ARG+ 90 - HB2 LYS+ 55 14.57 +/- 0.48 0.069% * 2.2030% (0.60 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2491 (4.74, 1.75, 37.70 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 6.57, residual support = 130.6: O T HA LYS+ 55 - HB2 LYS+ 55 2.90 +/- 0.07 95.195% * 99.2919% (0.98 6.57 130.62) = 99.997% kept HA THR 64 - HB2 LYS+ 55 4.98 +/- 0.51 4.375% * 0.0470% (0.15 0.02 33.93) = 0.002% T HA ARG+ 53 - HB2 LYS+ 55 7.42 +/- 0.29 0.345% * 0.1040% (0.34 0.02 0.02) = 0.000% HA ALA 34 - HB2 LYS+ 55 10.26 +/- 0.54 0.053% * 0.1484% (0.48 0.02 0.02) = 0.000% T HA LYS+ 20 - HB2 LYS+ 55 11.13 +/- 0.47 0.031% * 0.1040% (0.34 0.02 0.02) = 0.000% HA ILE 85 - HB2 LYS+ 55 20.46 +/- 0.66 0.001% * 0.3048% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2492 (0.94, 1.35, 24.71 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 7.08, residual support = 52.2: HG3 LYS+ 56 - QG LYS+ 55 4.73 +/- 0.55 21.673% * 98.4940% (0.96 7.10 52.33) = 99.773% kept QG2 ILE 14 - HG2 LYS+ 17 3.55 +/- 0.70 76.220% * 0.0613% (0.21 0.02 60.61) = 0.218% QD2 LEU 82 - HG2 LYS+ 17 7.16 +/- 1.13 1.680% * 0.0647% (0.22 0.02 0.02) = 0.005% QG2 VAL 52 - QG LYS+ 55 9.80 +/- 0.22 0.196% * 0.2721% (0.94 0.02 0.02) = 0.002% QG2 VAL 52 - HG2 LYS+ 17 10.52 +/- 0.63 0.151% * 0.0613% (0.21 0.02 0.02) = 0.000% QG2 ILE 14 - QG LYS+ 55 13.76 +/- 0.74 0.024% * 0.2721% (0.94 0.02 0.02) = 0.000% QD2 LEU 82 - QG LYS+ 55 14.68 +/- 0.27 0.018% * 0.2870% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG2 LYS+ 17 15.58 +/- 1.40 0.020% * 0.0626% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 48 - QG LYS+ 55 21.56 +/- 0.56 0.002% * 0.2580% (0.89 0.02 0.02) = 0.000% QG2 ILE 85 - QG LYS+ 55 18.21 +/- 0.58 0.005% * 0.0888% (0.31 0.02 0.02) = 0.000% QG2 ILE 85 - HG2 LYS+ 17 17.03 +/- 0.96 0.008% * 0.0200% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG2 LYS+ 17 21.16 +/- 1.24 0.002% * 0.0581% (0.20 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 1 structures by 0.01 A, kept. Peak 2493 (2.92, 1.35, 24.71 ppm): 12 chemical-shift based assignments, quality = 0.155, support = 3.9, residual support = 91.1: O QE LYS+ 55 - QG LYS+ 55 2.15 +/- 0.14 54.469% * 63.9307% (0.22 5.59 130.62) = 69.709% kept O QE LYS+ 17 - HG2 LYS+ 17 2.23 +/- 0.25 45.518% * 33.2433% (0.09 6.98 297.17) = 30.291% QB ASN 29 - QG LYS+ 55 10.15 +/- 0.43 0.005% * 0.8229% (0.80 0.02 0.02) = 0.000% QE LYS+ 17 - QG LYS+ 55 12.99 +/- 0.62 0.001% * 0.4225% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 60 - QG LYS+ 55 12.02 +/- 0.89 0.002% * 0.2288% (0.22 0.02 0.02) = 0.000% HB3 PHE 9 - QG LYS+ 55 16.23 +/- 0.33 0.000% * 0.5819% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 17 12.61 +/- 1.44 0.002% * 0.0516% (0.05 0.02 0.02) = 0.000% HB3 PHE 9 - HG2 LYS+ 17 14.52 +/- 1.03 0.001% * 0.1311% (0.13 0.02 0.02) = 0.000% QB ASN 29 - HG2 LYS+ 17 15.61 +/- 0.86 0.000% * 0.1855% (0.18 0.02 0.02) = 0.000% QE LYS+ 55 - HG2 LYS+ 17 14.30 +/- 1.10 0.001% * 0.0516% (0.05 0.02 0.02) = 0.000% HB2 ASP- 89 - QG LYS+ 55 18.03 +/- 0.73 0.000% * 0.2857% (0.28 0.02 0.02) = 0.000% HB2 ASP- 89 - HG2 LYS+ 17 23.55 +/- 0.98 0.000% * 0.0644% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2494 (4.55, 1.35, 24.71 ppm): 2 chemical-shift based assignments, quality = 0.202, support = 7.0, residual support = 297.2: O T HA LYS+ 17 - HG2 LYS+ 17 3.76 +/- 0.30 99.929% * 98.7482% (0.20 7.00 297.17) = 99.999% kept T HA LYS+ 17 - QG LYS+ 55 12.76 +/- 0.67 0.071% * 1.2518% (0.89 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2495 (4.75, 1.35, 24.71 ppm): 12 chemical-shift based assignments, quality = 0.944, support = 8.1, residual support = 130.6: O HA LYS+ 55 - QG LYS+ 55 2.31 +/- 0.13 99.358% * 99.3743% (0.94 8.10 130.62) = 100.000% kept HA THR 64 - QG LYS+ 55 6.16 +/- 0.49 0.357% * 0.0884% (0.34 0.02 33.93) = 0.000% HA ALA 34 - QG LYS+ 55 7.58 +/- 0.67 0.095% * 0.0646% (0.25 0.02 0.02) = 0.000% HA ARG+ 53 - QG LYS+ 55 7.40 +/- 0.29 0.096% * 0.0400% (0.15 0.02 0.02) = 0.000% HA LYS+ 20 - HG2 LYS+ 17 7.90 +/- 0.42 0.068% * 0.0090% (0.03 0.02 3.08) = 0.000% HA THR 64 - HG2 LYS+ 17 10.44 +/- 0.70 0.014% * 0.0199% (0.08 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 55 11.85 +/- 0.50 0.006% * 0.0400% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 17 14.50 +/- 0.97 0.002% * 0.0553% (0.21 0.02 0.02) = 0.000% HA ILE 85 - QG LYS+ 55 19.59 +/- 0.76 0.000% * 0.2325% (0.89 0.02 0.02) = 0.000% HA ILE 85 - HG2 LYS+ 17 18.08 +/- 1.14 0.000% * 0.0524% (0.20 0.02 0.02) = 0.000% HA ARG+ 53 - HG2 LYS+ 17 14.54 +/- 0.76 0.002% * 0.0090% (0.03 0.02 0.02) = 0.000% HA ALA 34 - HG2 LYS+ 17 21.22 +/- 0.96 0.000% * 0.0146% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2496 (2.96, 1.77, 29.24 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 3.53, residual support = 130.6: O QE LYS+ 55 - HD2 LYS+ 55 2.49 +/- 0.06 99.990% * 96.5817% (0.79 3.53 130.62) = 100.000% kept HE3 LYS+ 60 - HD2 LYS+ 55 15.05 +/- 0.90 0.002% * 0.5466% (0.79 0.02 0.02) = 0.000% QE LYS+ 17 - HD2 LYS+ 55 14.76 +/- 0.75 0.002% * 0.3865% (0.56 0.02 0.02) = 0.000% QE LYS+ 11 - HD2 LYS+ 55 15.10 +/- 0.66 0.002% * 0.2107% (0.31 0.02 0.02) = 0.000% HD3 ARG+ 48 - HD2 LYS+ 55 20.14 +/- 0.69 0.000% * 0.6588% (0.96 0.02 0.02) = 0.000% HB2 ASP- 89 - HD2 LYS+ 55 19.39 +/- 0.80 0.000% * 0.4957% (0.72 0.02 0.02) = 0.000% HB3 PHE 9 - HD2 LYS+ 55 18.41 +/- 0.46 0.001% * 0.2806% (0.41 0.02 0.02) = 0.000% QE LYS+ 72 - HD2 LYS+ 55 17.29 +/- 0.70 0.001% * 0.1702% (0.25 0.02 0.02) = 0.000% HD3 ARG+ 88 - HD2 LYS+ 55 21.84 +/- 1.18 0.000% * 0.6691% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2497 (2.97, 1.69, 29.24 ppm): 18 chemical-shift based assignments, quality = 0.521, support = 3.54, residual support = 130.6: O QE LYS+ 55 - HD3 LYS+ 55 2.23 +/- 0.06 99.894% * 94.1831% (0.52 3.54 130.62) = 100.000% kept HD3 ARG+ 88 - QB GLU- 30 8.23 +/- 0.72 0.048% * 0.2884% (0.28 0.02 0.02) = 0.000% HB3 PHE 9 - QB GLU- 30 8.79 +/- 0.61 0.030% * 0.0713% (0.07 0.02 0.02) = 0.000% QE LYS+ 11 - QB GLU- 30 11.22 +/- 1.05 0.007% * 0.2039% (0.20 0.02 0.02) = 0.000% QE LYS+ 11 - HD3 LYS+ 55 13.61 +/- 0.69 0.002% * 0.5733% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 60 - HD3 LYS+ 55 13.74 +/- 0.87 0.002% * 0.5328% (0.52 0.02 0.02) = 0.000% HB2 ASP- 89 - QB GLU- 30 11.82 +/- 0.59 0.005% * 0.1615% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 60 - QB GLU- 30 12.32 +/- 0.44 0.004% * 0.1895% (0.19 0.02 0.02) = 0.000% QE LYS+ 17 - HD3 LYS+ 55 13.60 +/- 0.78 0.002% * 0.3126% (0.31 0.02 0.02) = 0.000% QE LYS+ 55 - QB GLU- 30 12.83 +/- 0.42 0.003% * 0.1895% (0.19 0.02 0.02) = 0.000% QE LYS+ 72 - HD3 LYS+ 55 16.67 +/- 0.65 0.001% * 0.4929% (0.48 0.02 0.02) = 0.000% HD3 ARG+ 48 - HD3 LYS+ 55 19.59 +/- 0.54 0.000% * 0.7739% (0.76 0.02 0.02) = 0.000% HB2 ASP- 89 - HD3 LYS+ 55 18.27 +/- 0.77 0.000% * 0.4540% (0.44 0.02 0.02) = 0.000% HD3 ARG+ 88 - HD3 LYS+ 55 20.52 +/- 1.19 0.000% * 0.8109% (0.79 0.02 0.02) = 0.000% HB3 PHE 9 - HD3 LYS+ 55 16.70 +/- 0.49 0.001% * 0.2004% (0.20 0.02 0.02) = 0.000% QE LYS+ 17 - QB GLU- 30 16.12 +/- 0.62 0.001% * 0.1112% (0.11 0.02 0.02) = 0.000% HD3 ARG+ 48 - QB GLU- 30 23.75 +/- 0.50 0.000% * 0.2753% (0.27 0.02 0.02) = 0.000% QE LYS+ 72 - QB GLU- 30 22.45 +/- 0.43 0.000% * 0.1753% (0.17 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2498 (4.08, 1.69, 29.24 ppm): 2 chemical-shift based assignments, quality = 0.132, support = 2.18, residual support = 14.3: O T HA GLU- 30 - QB GLU- 30 2.50 +/- 0.05 99.998% * 97.4872% (0.13 2.18 14.35) = 100.000% kept T HA GLU- 30 - HD3 LYS+ 55 15.00 +/- 0.57 0.002% * 2.5128% (0.37 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2499 (4.74, 1.69, 29.24 ppm): 12 chemical-shift based assignments, quality = 0.982, support = 5.29, residual support = 130.6: T HA LYS+ 55 - HD3 LYS+ 55 2.61 +/- 0.37 97.233% * 98.6829% (0.98 5.29 130.62) = 99.997% kept HA ARG+ 53 - HD3 LYS+ 55 5.79 +/- 0.44 1.104% * 0.1283% (0.34 0.02 0.02) = 0.001% HA THR 64 - HD3 LYS+ 55 5.65 +/- 0.66 1.526% * 0.0580% (0.15 0.02 33.93) = 0.001% HA ALA 34 - HD3 LYS+ 55 9.08 +/- 0.81 0.071% * 0.1831% (0.48 0.02 0.02) = 0.000% HA LYS+ 20 - HD3 LYS+ 55 11.85 +/- 0.88 0.017% * 0.1283% (0.34 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 30 10.88 +/- 0.16 0.024% * 0.0651% (0.17 0.02 0.02) = 0.000% HA ILE 85 - QB GLU- 30 12.56 +/- 0.63 0.011% * 0.1338% (0.35 0.02 0.02) = 0.000% HA LYS+ 55 - QB GLU- 30 13.28 +/- 0.34 0.008% * 0.1326% (0.35 0.02 0.02) = 0.000% HA ILE 85 - HD3 LYS+ 55 19.92 +/- 0.86 0.001% * 0.3761% (0.99 0.02 0.02) = 0.000% HA ARG+ 53 - QB GLU- 30 14.34 +/- 0.22 0.005% * 0.0456% (0.12 0.02 0.02) = 0.000% HA THR 64 - QB GLU- 30 18.05 +/- 0.28 0.001% * 0.0206% (0.05 0.02 0.02) = 0.000% HA LYS+ 20 - QB GLU- 30 21.31 +/- 0.41 0.000% * 0.0456% (0.12 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 2500 (4.74, 1.77, 29.24 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 5.3, residual support = 130.6: HA LYS+ 55 - HD2 LYS+ 55 3.81 +/- 0.25 89.156% * 99.1226% (0.98 5.30 130.62) = 99.989% kept T HA ARG+ 53 - HD2 LYS+ 55 6.75 +/- 0.60 3.395% * 0.1288% (0.34 0.02 0.02) = 0.005% HA THR 64 - HD2 LYS+ 55 6.11 +/- 0.71 6.902% * 0.0583% (0.15 0.02 33.93) = 0.005% HA ALA 34 - HD2 LYS+ 55 9.47 +/- 0.84 0.455% * 0.1838% (0.48 0.02 0.02) = 0.001% T HA LYS+ 20 - HD2 LYS+ 55 12.41 +/- 0.92 0.089% * 0.1288% (0.34 0.02 0.02) = 0.000% HA ILE 85 - HD2 LYS+ 55 21.49 +/- 0.86 0.003% * 0.3777% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2501 (4.08, 1.77, 29.24 ppm): 1 chemical-shift based assignment, quality = 0.372, support = 0.02, residual support = 0.02: HA GLU- 30 - HD2 LYS+ 55 16.28 +/- 0.51 100.000% *100.0000% (0.37 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.78 A, eliminated. Peak unassigned. Peak 2502 (4.74, 2.95, 42.51 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 6.17, residual support = 130.6: HA LYS+ 55 - QE LYS+ 55 2.34 +/- 0.36 97.079% * 99.2454% (0.98 6.17 130.62) = 99.997% kept HA ARG+ 53 - QE LYS+ 55 5.22 +/- 0.70 1.923% * 0.1108% (0.34 0.02 0.02) = 0.002% HA ALA 34 - QE LYS+ 55 6.60 +/- 0.87 0.319% * 0.1581% (0.48 0.02 0.02) = 0.001% HA THR 64 - QE LYS+ 55 6.67 +/- 0.70 0.668% * 0.0501% (0.15 0.02 33.93) = 0.000% HA LYS+ 20 - QE LYS+ 55 12.13 +/- 0.83 0.010% * 0.1108% (0.34 0.02 0.02) = 0.000% HA ILE 85 - QE LYS+ 55 17.97 +/- 0.84 0.001% * 0.3248% (0.99 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2503 (1.34, 2.95, 42.51 ppm): 7 chemical-shift based assignments, quality = 0.972, support = 5.59, residual support = 130.6: O T QG LYS+ 55 - QE LYS+ 55 2.15 +/- 0.14 99.240% * 98.7948% (0.97 5.59 130.62) = 99.998% kept QB ALA 34 - QE LYS+ 55 5.12 +/- 0.71 0.704% * 0.2619% (0.72 0.02 0.02) = 0.002% HG LEU 63 - QE LYS+ 55 7.98 +/- 0.61 0.049% * 0.1756% (0.48 0.02 13.64) = 0.000% QG LYS+ 60 - QE LYS+ 55 11.35 +/- 0.37 0.005% * 0.2188% (0.60 0.02 0.02) = 0.000% T HG2 LYS+ 17 - QE LYS+ 55 14.30 +/- 1.10 0.002% * 0.2478% (0.68 0.02 0.02) = 0.000% T HG2 ARG+ 88 - QE LYS+ 55 18.90 +/- 1.26 0.000% * 0.1898% (0.52 0.02 0.02) = 0.000% HG12 ILE 14 - QE LYS+ 55 17.90 +/- 1.20 0.000% * 0.1113% (0.31 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2504 (1.68, 2.95, 42.51 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 3.54, residual support = 130.6: O HD3 LYS+ 55 - QE LYS+ 55 2.23 +/- 0.06 96.646% * 97.5146% (0.98 3.54 130.62) = 99.990% kept HB3 LYS+ 55 - QE LYS+ 55 3.98 +/- 0.23 3.323% * 0.2928% (0.52 0.02 130.62) = 0.010% QD LYS+ 60 - QE LYS+ 55 10.93 +/- 0.78 0.008% * 0.4457% (0.79 0.02 0.02) = 0.000% HG LEU 26 - QE LYS+ 55 12.51 +/- 1.31 0.004% * 0.4042% (0.72 0.02 0.02) = 0.000% QB GLU- 30 - QE LYS+ 55 12.83 +/- 0.42 0.003% * 0.2928% (0.52 0.02 0.02) = 0.000% QD LYS+ 17 - QE LYS+ 55 11.85 +/- 0.85 0.005% * 0.1718% (0.31 0.02 0.02) = 0.000% HG2 PRO 25 - QE LYS+ 55 13.98 +/- 0.38 0.002% * 0.4828% (0.86 0.02 0.02) = 0.000% HB2 GLU- 23 - QE LYS+ 55 11.79 +/- 0.50 0.005% * 0.1547% (0.28 0.02 0.02) = 0.000% QD LYS+ 11 - QE LYS+ 55 11.97 +/- 0.57 0.004% * 0.0859% (0.15 0.02 0.02) = 0.000% HB2 LEU 43 - QE LYS+ 55 16.48 +/- 0.79 0.001% * 0.1547% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2505 (1.77, 2.95, 42.51 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 3.53, residual support = 130.5: O T HD2 LYS+ 55 - QE LYS+ 55 2.49 +/- 0.06 80.273% * 97.0537% (0.94 3.53 130.62) = 99.906% kept HB2 LYS+ 55 - QE LYS+ 55 3.66 +/- 0.54 13.779% * 0.2826% (0.48 0.02 130.62) = 0.050% HG3 ARG+ 53 - QE LYS+ 55 5.40 +/- 1.19 5.888% * 0.5755% (0.98 0.02 0.02) = 0.043% HB VAL 61 - QE LYS+ 55 8.54 +/- 0.25 0.051% * 0.3055% (0.52 0.02 28.64) = 0.000% T HB3 LYS+ 20 - QE LYS+ 55 12.91 +/- 1.03 0.004% * 0.5794% (0.99 0.02 0.02) = 0.000% T HB3 LYS+ 17 - QE LYS+ 55 13.72 +/- 1.09 0.003% * 0.2387% (0.41 0.02 0.02) = 0.000% HG LEU 82 - QE LYS+ 55 17.41 +/- 0.63 0.001% * 0.5208% (0.89 0.02 0.02) = 0.000% HB ILE 95 - QE LYS+ 55 19.98 +/- 0.56 0.000% * 0.4438% (0.76 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2506 (1.68, 1.35, 24.71 ppm): 20 chemical-shift based assignments, quality = 0.308, support = 3.98, residual support = 76.7: O HB3 LYS+ 55 - QG LYS+ 55 2.20 +/- 0.01 52.921% * 37.2937% (0.52 6.78 130.62) = 58.680% kept O HD3 LYS+ 55 - QG LYS+ 55 2.55 +/- 0.06 22.413% * 57.3395% (0.99 5.53 130.62) = 38.211% O QD LYS+ 17 - HG2 LYS+ 17 2.51 +/- 0.07 24.315% * 4.2998% (0.07 5.91 297.17) = 3.109% HB2 GLU- 23 - HG2 LYS+ 17 6.03 +/- 1.06 0.271% * 0.0131% (0.06 0.02 0.02) = 0.000% QD LYS+ 60 - QG LYS+ 55 9.98 +/- 0.71 0.007% * 0.1675% (0.80 0.02 0.02) = 0.000% QD LYS+ 60 - HG2 LYS+ 17 10.06 +/- 1.76 0.010% * 0.0378% (0.18 0.02 0.02) = 0.000% HG LEU 26 - QG LYS+ 55 12.20 +/- 1.45 0.002% * 0.1519% (0.72 0.02 0.02) = 0.000% QD LYS+ 11 - HG2 LYS+ 17 7.55 +/- 0.89 0.046% * 0.0073% (0.03 0.02 0.02) = 0.000% QD LYS+ 17 - QG LYS+ 55 11.39 +/- 0.86 0.003% * 0.0646% (0.31 0.02 0.02) = 0.000% HB2 GLU- 23 - QG LYS+ 55 11.01 +/- 0.29 0.003% * 0.0582% (0.28 0.02 0.02) = 0.000% HG2 PRO 25 - QG LYS+ 55 14.50 +/- 0.35 0.001% * 0.1815% (0.87 0.02 0.02) = 0.000% QB GLU- 30 - QG LYS+ 55 13.86 +/- 0.41 0.001% * 0.1101% (0.52 0.02 0.02) = 0.000% QD LYS+ 11 - QG LYS+ 55 12.35 +/- 0.52 0.002% * 0.0323% (0.15 0.02 0.02) = 0.000% HG2 PRO 25 - HG2 LYS+ 17 13.38 +/- 0.70 0.001% * 0.0409% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 LYS+ 17 14.34 +/- 0.93 0.001% * 0.0467% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG2 LYS+ 17 13.64 +/- 1.13 0.001% * 0.0248% (0.12 0.02 0.02) = 0.000% HG LEU 26 - HG2 LYS+ 17 15.67 +/- 1.12 0.000% * 0.0342% (0.16 0.02 0.02) = 0.000% HB2 LEU 43 - QG LYS+ 55 18.41 +/- 0.45 0.000% * 0.0582% (0.28 0.02 0.02) = 0.000% QB GLU- 30 - HG2 LYS+ 17 19.09 +/- 0.76 0.000% * 0.0248% (0.12 0.02 0.02) = 0.000% HB2 LEU 43 - HG2 LYS+ 17 18.69 +/- 1.04 0.000% * 0.0131% (0.06 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2507 (1.77, 1.35, 24.71 ppm): 16 chemical-shift based assignments, quality = 0.922, support = 5.4, residual support = 127.6: O HD2 LYS+ 55 - QG LYS+ 55 2.19 +/- 0.01 56.876% * 87.0875% (0.94 5.53 130.62) = 97.654% kept O T HB3 LYS+ 17 - HG2 LYS+ 17 2.95 +/- 0.20 10.525% * 10.8015% (0.09 7.00 297.17) = 2.241% O T HB2 LYS+ 55 - QG LYS+ 55 2.41 +/- 0.05 32.455% * 0.1621% (0.49 0.02 130.62) = 0.104% HG3 ARG+ 53 - QG LYS+ 55 7.53 +/- 0.83 0.062% * 0.3301% (0.99 0.02 0.02) = 0.000% HB VAL 61 - QG LYS+ 55 8.32 +/- 0.21 0.019% * 0.1752% (0.52 0.02 28.64) = 0.000% HG LEU 82 - HG2 LYS+ 17 7.88 +/- 1.27 0.041% * 0.0673% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HG2 LYS+ 17 9.14 +/- 0.61 0.013% * 0.0749% (0.22 0.02 3.08) = 0.000% T HB3 LYS+ 20 - QG LYS+ 55 12.26 +/- 0.56 0.002% * 0.3323% (1.00 0.02 0.02) = 0.000% T HB3 LYS+ 17 - QG LYS+ 55 12.87 +/- 1.01 0.002% * 0.1369% (0.41 0.02 0.02) = 0.000% HB VAL 61 - HG2 LYS+ 17 11.75 +/- 1.00 0.003% * 0.0395% (0.12 0.02 0.02) = 0.000% HG LEU 82 - QG LYS+ 55 17.83 +/- 0.31 0.000% * 0.2987% (0.89 0.02 0.02) = 0.000% T HB2 LYS+ 55 - HG2 LYS+ 17 12.89 +/- 0.99 0.002% * 0.0365% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 55 - HG2 LYS+ 17 15.49 +/- 0.96 0.000% * 0.0710% (0.21 0.02 0.02) = 0.000% HB ILE 95 - HG2 LYS+ 17 15.51 +/- 1.24 0.001% * 0.0574% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG2 LYS+ 17 16.68 +/- 0.81 0.000% * 0.0744% (0.22 0.02 0.02) = 0.000% HB ILE 95 - QG LYS+ 55 21.23 +/- 0.33 0.000% * 0.2545% (0.76 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2508 (7.47, 1.69, 29.24 ppm): 14 chemical-shift based assignments, quality = 0.137, support = 1.08, residual support = 8.63: O HN GLU- 30 - QB GLU- 30 2.21 +/- 0.14 82.558% * 22.6844% (0.23 1.80 14.35) = 60.172% kept HN TYR 31 - QB GLU- 30 2.92 +/- 0.17 17.420% * 71.1576% (0.33 3.95 10.40) = 39.827% HN THR 39 - HD3 LYS+ 55 11.24 +/- 0.54 0.005% * 0.7968% (0.72 0.02 0.02) = 0.000% HN LYS+ 60 - HD3 LYS+ 55 11.44 +/- 0.23 0.004% * 0.5773% (0.52 0.02 0.02) = 0.000% HN THR 39 - QB GLU- 30 11.08 +/- 0.22 0.005% * 0.2834% (0.26 0.02 0.02) = 0.000% HN TYR 31 - HD3 LYS+ 55 14.07 +/- 0.49 0.001% * 1.0130% (0.91 0.02 0.02) = 0.000% HN GLU- 30 - HD3 LYS+ 55 14.80 +/- 0.54 0.001% * 0.7099% (0.64 0.02 0.02) = 0.000% HE21 GLN 8 - QB GLU- 30 12.64 +/- 0.69 0.003% * 0.2054% (0.19 0.02 0.02) = 0.000% HN LYS+ 60 - QB GLU- 30 13.48 +/- 0.31 0.002% * 0.2054% (0.19 0.02 0.02) = 0.000% HN VAL 71 - HD3 LYS+ 55 15.21 +/- 0.70 0.001% * 0.2443% (0.22 0.02 0.02) = 0.000% HN LEU 76 - HD3 LYS+ 55 21.34 +/- 0.73 0.000% * 1.0756% (0.97 0.02 0.02) = 0.000% HE21 GLN 8 - HD3 LYS+ 55 22.11 +/- 0.58 0.000% * 0.5773% (0.52 0.02 0.02) = 0.000% HN LEU 76 - QB GLU- 30 23.99 +/- 0.56 0.000% * 0.3826% (0.35 0.02 0.02) = 0.000% HN VAL 71 - QB GLU- 30 21.49 +/- 0.34 0.000% * 0.0869% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2509 (7.68, 1.69, 29.24 ppm): 2 chemical-shift based assignments, quality = 0.5, support = 0.0178, residual support = 0.0178: HN ASN 75 - HD3 LYS+ 55 21.21 +/- 0.70 74.529% * 73.7629% (0.56 0.02 0.02) = 89.162% kept HN ASN 75 - QB GLU- 30 25.40 +/- 0.48 25.471% * 26.2371% (0.20 0.02 0.02) = 10.838% Distance limit 5.50 A violated in 20 structures by 15.71 A, eliminated. Peak unassigned. Peak 2510 (7.06, 1.35, 24.71 ppm): 4 chemical-shift based assignments, quality = 0.217, support = 9.26, residual support = 297.2: HN LYS+ 17 - HG2 LYS+ 17 3.37 +/- 0.71 98.670% * 98.8891% (0.22 9.26 297.17) = 99.998% kept QE PHE 32 - QG LYS+ 55 7.99 +/- 0.31 1.099% * 0.1329% (0.14 0.02 0.02) = 0.001% HN LYS+ 17 - QG LYS+ 55 15.17 +/- 0.53 0.021% * 0.9480% (0.96 0.02 0.02) = 0.000% QE PHE 32 - HG2 LYS+ 17 11.41 +/- 0.80 0.210% * 0.0300% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2511 (8.73, 1.35, 24.71 ppm): 12 chemical-shift based assignments, quality = 0.447, support = 7.84, residual support = 52.3: HN LYS+ 56 - QG LYS+ 55 2.92 +/- 0.27 97.275% * 97.2811% (0.45 7.84 52.33) = 99.996% kept HN THR 64 - QG LYS+ 55 5.85 +/- 0.45 1.912% * 0.1232% (0.22 0.02 33.93) = 0.002% HN PHE 13 - HG2 LYS+ 17 7.29 +/- 1.07 0.593% * 0.1244% (0.22 0.02 0.02) = 0.001% HN LEU 82 - HG2 LYS+ 17 9.28 +/- 1.11 0.138% * 0.0953% (0.17 0.02 0.02) = 0.000% HN GLY 27 - QG LYS+ 55 14.56 +/- 0.45 0.007% * 0.5233% (0.94 0.02 0.02) = 0.000% HN MET 10 - HG2 LYS+ 17 13.12 +/- 0.97 0.015% * 0.1244% (0.22 0.02 0.02) = 0.000% HN THR 64 - HG2 LYS+ 17 10.83 +/- 0.72 0.046% * 0.0278% (0.05 0.02 0.02) = 0.000% HN MET 10 - QG LYS+ 55 18.21 +/- 0.28 0.002% * 0.5520% (1.00 0.02 0.02) = 0.000% HN PHE 13 - QG LYS+ 55 18.99 +/- 0.71 0.001% * 0.5520% (1.00 0.02 0.02) = 0.000% HN LEU 82 - QG LYS+ 55 18.72 +/- 0.26 0.002% * 0.4228% (0.76 0.02 0.02) = 0.000% HN GLY 27 - HG2 LYS+ 17 16.05 +/- 0.81 0.004% * 0.1179% (0.21 0.02 0.02) = 0.000% HN LYS+ 56 - HG2 LYS+ 17 15.28 +/- 1.06 0.006% * 0.0559% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2512 (9.28, 1.35, 24.71 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 7.65, residual support = 130.6: HN LYS+ 55 - QG LYS+ 55 4.15 +/- 0.08 99.450% * 98.7739% (0.49 7.65 130.62) = 99.999% kept HN GLN 83 - HG2 LYS+ 17 11.96 +/- 1.20 0.207% * 0.0677% (0.13 0.02 0.02) = 0.000% HN LYS+ 55 - HG2 LYS+ 17 11.66 +/- 0.93 0.238% * 0.0582% (0.11 0.02 0.02) = 0.000% HN LEU 43 - QG LYS+ 55 16.44 +/- 0.26 0.026% * 0.5202% (0.98 0.02 0.02) = 0.000% HN ARG+ 90 - QG LYS+ 55 16.00 +/- 0.39 0.031% * 0.1323% (0.25 0.02 0.02) = 0.000% HN LEU 43 - HG2 LYS+ 17 16.09 +/- 0.98 0.032% * 0.1172% (0.22 0.02 0.02) = 0.000% HN GLN 83 - QG LYS+ 55 18.63 +/- 0.27 0.012% * 0.3005% (0.56 0.02 0.02) = 0.000% HN ARG+ 90 - HG2 LYS+ 17 22.24 +/- 0.82 0.004% * 0.0298% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2513 (8.74, 1.67, 37.70 ppm): 6 chemical-shift based assignments, quality = 0.196, support = 6.97, residual support = 52.3: HN LYS+ 56 - HB3 LYS+ 55 2.99 +/- 0.21 97.850% * 94.9803% (0.20 6.97 52.33) = 99.984% kept HN THR 64 - HB3 LYS+ 55 6.10 +/- 0.69 2.139% * 0.6699% (0.48 0.02 33.93) = 0.015% HN GLY 27 - HB3 LYS+ 55 14.91 +/- 0.35 0.007% * 1.3490% (0.97 0.02 0.02) = 0.000% HN MET 10 - HB3 LYS+ 55 18.97 +/- 0.38 0.002% * 1.1495% (0.83 0.02 0.02) = 0.000% HN PHE 13 - HB3 LYS+ 55 19.62 +/- 0.92 0.001% * 1.2343% (0.89 0.02 0.02) = 0.000% HN LEU 82 - HB3 LYS+ 55 19.47 +/- 0.47 0.001% * 0.6170% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2514 (9.26, 1.67, 37.70 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 6.5, residual support = 130.6: O HN LYS+ 55 - HB3 LYS+ 55 3.39 +/- 0.13 99.030% * 99.2194% (0.94 6.50 130.62) = 99.999% kept HN GLY 58 - HB3 LYS+ 55 7.48 +/- 0.35 0.959% * 0.0996% (0.31 0.02 0.02) = 0.001% HN ARG+ 90 - HB3 LYS+ 55 18.43 +/- 0.43 0.004% * 0.3198% (0.98 0.02 0.02) = 0.000% HN GLN 83 - HB3 LYS+ 55 19.75 +/- 0.40 0.003% * 0.2894% (0.89 0.02 0.02) = 0.000% HN LEU 43 - HB3 LYS+ 55 18.29 +/- 0.35 0.004% * 0.0718% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2515 (8.74, 1.75, 37.70 ppm): 6 chemical-shift based assignments, quality = 0.101, support = 3.23, residual support = 27.0: HN LYS+ 56 - HB2 LYS+ 55 4.19 +/- 0.09 56.623% * 43.9275% (0.20 6.27 52.33) = 51.603% kept HN THR 64 - HB2 LYS+ 55 4.47 +/- 0.66 43.333% * 53.8335% (0.48 3.12 33.93) = 48.397% HN GLY 27 - HB2 LYS+ 55 15.35 +/- 0.35 0.023% * 0.6944% (0.97 0.02 0.02) = 0.000% HN PHE 13 - HB2 LYS+ 55 18.79 +/- 0.78 0.007% * 0.6353% (0.89 0.02 0.02) = 0.000% HN MET 10 - HB2 LYS+ 55 18.49 +/- 0.33 0.007% * 0.5917% (0.83 0.02 0.02) = 0.000% HN LEU 82 - HB2 LYS+ 55 18.62 +/- 0.35 0.007% * 0.3176% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2516 (9.27, 1.75, 37.70 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 6.0, residual support = 130.6: O HN LYS+ 55 - HB2 LYS+ 55 2.52 +/- 0.08 99.997% * 99.2293% (0.97 6.00 130.62) = 100.000% kept HN ARG+ 90 - HB2 LYS+ 55 17.67 +/- 0.56 0.001% * 0.2700% (0.79 0.02 0.02) = 0.000% HN GLN 83 - HB2 LYS+ 55 18.72 +/- 0.31 0.001% * 0.3365% (0.99 0.02 0.02) = 0.000% HN LEU 43 - HB2 LYS+ 55 16.91 +/- 0.39 0.001% * 0.1642% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2517 (5.08, 1.04, 25.36 ppm): 4 chemical-shift based assignments, quality = 0.86, support = 5.89, residual support = 236.5: O HA LYS+ 56 - HG2 LYS+ 56 3.54 +/- 0.41 99.919% * 99.3325% (0.86 5.89 236.52) = 100.000% kept HA VAL 40 - HG2 LYS+ 56 12.14 +/- 1.08 0.069% * 0.1201% (0.31 0.02 0.02) = 0.000% HA1 GLY 66 - HG2 LYS+ 56 16.50 +/- 1.20 0.011% * 0.3115% (0.79 0.02 0.02) = 0.000% HA LYS+ 80 - HG2 LYS+ 56 25.67 +/- 1.17 0.001% * 0.2359% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2518 (5.09, 0.95, 25.36 ppm): 8 chemical-shift based assignments, quality = 0.306, support = 7.26, residual support = 236.5: O HA LYS+ 56 - HG3 LYS+ 56 3.11 +/- 0.52 96.581% * 98.1221% (0.31 7.26 236.52) = 99.995% kept HA GLN 83 - QD2 LEU 82 5.83 +/- 0.14 3.246% * 0.1184% (0.13 0.02 28.51) = 0.004% T HA VAL 40 - HG3 LYS+ 56 11.77 +/- 0.89 0.039% * 0.7596% (0.86 0.02 0.02) = 0.000% T HA VAL 40 - QD2 LEU 82 12.81 +/- 0.53 0.030% * 0.1952% (0.22 0.02 0.02) = 0.000% HA1 GLY 66 - QD2 LEU 82 10.65 +/- 0.27 0.083% * 0.0561% (0.06 0.02 0.02) = 0.000% HA1 GLY 66 - HG3 LYS+ 56 15.55 +/- 1.10 0.008% * 0.2184% (0.25 0.02 0.02) = 0.000% HA GLN 83 - HG3 LYS+ 56 18.63 +/- 1.37 0.002% * 0.4607% (0.52 0.02 0.02) = 0.000% HA LYS+ 56 - QD2 LEU 82 15.34 +/- 0.41 0.010% * 0.0695% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2519 (9.23, 5.07, 55.80 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 4.56, residual support = 31.9: O HN ARG+ 57 - HA LYS+ 56 2.19 +/- 0.01 99.517% * 99.4056% (0.89 4.56 31.90) = 99.998% kept HN GLY 58 - HA LYS+ 56 5.33 +/- 0.07 0.482% * 0.4631% (0.95 0.02 0.02) = 0.002% HN ARG+ 90 - HA LYS+ 56 17.81 +/- 0.43 0.000% * 0.1314% (0.27 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2520 (8.73, 5.07, 55.80 ppm): 6 chemical-shift based assignments, quality = 0.624, support = 7.16, residual support = 236.5: O HN LYS+ 56 - HA LYS+ 56 2.94 +/- 0.01 99.953% * 98.3992% (0.62 7.16 236.52) = 100.000% kept HN GLY 27 - HA LYS+ 56 10.90 +/- 0.41 0.040% * 0.3403% (0.77 0.02 0.02) = 0.000% HN MET 10 - HA LYS+ 56 16.58 +/- 0.37 0.003% * 0.4102% (0.93 0.02 0.02) = 0.000% HN LEU 82 - HA LYS+ 56 18.31 +/- 0.46 0.002% * 0.3923% (0.89 0.02 0.02) = 0.000% HN PHE 13 - HA LYS+ 56 18.83 +/- 0.94 0.002% * 0.3923% (0.89 0.02 0.02) = 0.000% HN ASP- 78 - HA LYS+ 56 21.58 +/- 0.49 0.001% * 0.0656% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2521 (8.73, 1.64, 33.96 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 8.35, residual support = 236.5: O HN LYS+ 56 - HB2 LYS+ 56 3.14 +/- 0.39 99.879% * 98.6254% (0.63 8.35 236.52) = 100.000% kept HN GLY 27 - HB2 LYS+ 56 10.80 +/- 0.97 0.111% * 0.2923% (0.78 0.02 0.02) = 0.000% HN MET 10 - HB2 LYS+ 56 17.42 +/- 1.12 0.005% * 0.3522% (0.95 0.02 0.02) = 0.000% HN LEU 82 - HB2 LYS+ 56 19.87 +/- 1.16 0.002% * 0.3369% (0.90 0.02 0.02) = 0.000% HN PHE 13 - HB2 LYS+ 56 20.73 +/- 1.49 0.002% * 0.3369% (0.90 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 56 23.82 +/- 1.04 0.001% * 0.0563% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2522 (9.24, 1.64, 33.96 ppm): 5 chemical-shift based assignments, quality = 0.672, support = 5.44, residual support = 31.9: HN ARG+ 57 - HB2 LYS+ 56 4.08 +/- 0.18 75.724% * 98.9464% (0.67 5.45 31.90) = 99.865% kept HN GLY 58 - HB2 LYS+ 56 5.31 +/- 0.51 18.059% * 0.5105% (0.95 0.02 0.02) = 0.123% HN LYS+ 55 - HB2 LYS+ 56 6.35 +/- 0.43 6.197% * 0.1471% (0.27 0.02 52.33) = 0.012% HN ARG+ 90 - HB2 LYS+ 56 17.08 +/- 0.75 0.015% * 0.2783% (0.52 0.02 0.02) = 0.000% HN GLN 83 - HB2 LYS+ 56 20.06 +/- 1.05 0.006% * 0.1178% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2523 (8.73, 1.23, 33.96 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 7.19, residual support = 236.5: O HN LYS+ 56 - HB3 LYS+ 56 3.58 +/- 0.30 99.778% * 98.4053% (0.63 7.19 236.52) = 99.999% kept HN GLY 27 - HB3 LYS+ 56 10.53 +/- 0.74 0.205% * 0.3390% (0.78 0.02 0.02) = 0.001% HN MET 10 - HB3 LYS+ 56 17.44 +/- 0.73 0.009% * 0.4086% (0.95 0.02 0.02) = 0.000% HN LEU 82 - HB3 LYS+ 56 19.94 +/- 0.69 0.004% * 0.3908% (0.90 0.02 0.02) = 0.000% HN PHE 13 - HB3 LYS+ 56 20.73 +/- 1.00 0.003% * 0.3908% (0.90 0.02 0.02) = 0.000% HN ASP- 78 - HB3 LYS+ 56 23.83 +/- 0.60 0.001% * 0.0653% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2524 (9.24, 1.23, 33.96 ppm): 5 chemical-shift based assignments, quality = 0.672, support = 4.03, residual support = 31.8: HN ARG+ 57 - HB3 LYS+ 56 3.62 +/- 0.30 80.103% * 98.5823% (0.67 4.03 31.90) = 99.839% kept HN GLY 58 - HB3 LYS+ 56 4.74 +/- 0.27 17.928% * 0.6869% (0.95 0.02 0.02) = 0.156% HN LYS+ 55 - HB3 LYS+ 56 6.76 +/- 0.19 1.959% * 0.1979% (0.27 0.02 52.33) = 0.005% HN ARG+ 90 - HB3 LYS+ 56 17.69 +/- 0.59 0.006% * 0.3745% (0.52 0.02 0.02) = 0.000% HN GLN 83 - HB3 LYS+ 56 20.28 +/- 0.60 0.003% * 0.1585% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2525 (8.73, 0.95, 25.36 ppm): 12 chemical-shift based assignments, quality = 0.639, support = 9.97, residual support = 235.9: HN LYS+ 56 - HG3 LYS+ 56 2.52 +/- 0.50 85.201% * 93.6326% (0.64 10.00 236.52) = 99.728% kept HN PHE 13 - QD2 LEU 82 4.52 +/- 0.22 4.196% * 5.0175% (0.24 1.46 25.23) = 0.263% HN LEU 82 - QD2 LEU 82 3.83 +/- 0.21 10.290% * 0.0687% (0.24 0.02 142.96) = 0.009% HN MET 10 - QD2 LEU 82 8.57 +/- 0.18 0.075% * 0.0718% (0.25 0.02 0.02) = 0.000% HN GLY 27 - HG3 LYS+ 56 11.57 +/- 1.00 0.017% * 0.2318% (0.79 0.02 0.02) = 0.000% HN ASP- 78 - QD2 LEU 82 7.34 +/- 0.39 0.214% * 0.0115% (0.04 0.02 0.02) = 0.000% HN MET 10 - HG3 LYS+ 56 17.27 +/- 1.24 0.001% * 0.2794% (0.96 0.02 0.02) = 0.000% HN LEU 82 - HG3 LYS+ 56 19.46 +/- 1.17 0.001% * 0.2672% (0.91 0.02 0.02) = 0.000% HN GLY 27 - QD2 LEU 82 14.95 +/- 0.48 0.003% * 0.0596% (0.20 0.02 0.02) = 0.000% HN PHE 13 - HG3 LYS+ 56 20.41 +/- 1.22 0.000% * 0.2672% (0.91 0.02 0.02) = 0.000% HN LYS+ 56 - QD2 LEU 82 16.36 +/- 0.38 0.002% * 0.0481% (0.16 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 56 23.39 +/- 0.95 0.000% * 0.0447% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2526 (9.24, 0.95, 25.36 ppm): 10 chemical-shift based assignments, quality = 0.291, support = 4.06, residual support = 31.6: HN LYS+ 55 - HG3 LYS+ 56 5.21 +/- 0.88 16.195% * 84.8084% (0.48 6.72 52.33) = 60.398% kept HN GLN 83 - QD2 LEU 82 3.83 +/- 0.23 65.867% * 13.6006% (0.10 4.96 28.51) = 39.393% HN ARG+ 57 - HG3 LYS+ 56 4.96 +/- 0.37 14.585% * 0.2326% (0.44 0.02 31.90) = 0.149% HN GLY 58 - HG3 LYS+ 56 6.70 +/- 0.75 3.259% * 0.4154% (0.79 0.02 0.02) = 0.060% HN ARG+ 90 - HG3 LYS+ 56 15.93 +/- 0.81 0.013% * 0.3965% (0.76 0.02 0.02) = 0.000% HN LYS+ 55 - QD2 LEU 82 12.90 +/- 0.37 0.046% * 0.0649% (0.12 0.02 0.02) = 0.000% HN ARG+ 90 - QD2 LEU 82 15.73 +/- 0.41 0.014% * 0.1019% (0.19 0.02 0.02) = 0.000% HN GLN 83 - HG3 LYS+ 56 19.37 +/- 1.31 0.004% * 0.2133% (0.41 0.02 0.02) = 0.000% HN ARG+ 57 - QD2 LEU 82 16.07 +/- 0.47 0.013% * 0.0598% (0.11 0.02 0.02) = 0.000% HN GLY 58 - QD2 LEU 82 19.35 +/- 0.44 0.004% * 0.1067% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.27 A, kept. Peak 2527 (8.74, 1.04, 25.36 ppm): 6 chemical-shift based assignments, quality = 0.196, support = 8.27, residual support = 236.5: HN LYS+ 56 - HG2 LYS+ 56 3.46 +/- 0.82 99.238% * 95.7353% (0.20 8.27 236.52) = 99.993% kept HN GLY 27 - HG2 LYS+ 56 10.78 +/- 1.30 0.337% * 1.1461% (0.97 0.02 0.02) = 0.004% HN THR 64 - HG2 LYS+ 56 9.68 +/- 1.10 0.398% * 0.5691% (0.48 0.02 1.84) = 0.002% HN MET 10 - HG2 LYS+ 56 17.05 +/- 1.39 0.016% * 0.9766% (0.83 0.02 0.02) = 0.000% HN PHE 13 - HG2 LYS+ 56 20.69 +/- 1.22 0.004% * 1.0486% (0.89 0.02 0.02) = 0.000% HN LEU 82 - HG2 LYS+ 56 19.63 +/- 1.26 0.006% * 0.5242% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2528 (9.24, 1.04, 25.36 ppm): 5 chemical-shift based assignments, quality = 0.442, support = 4.61, residual support = 31.7: HN ARG+ 57 - HG2 LYS+ 56 5.20 +/- 0.19 54.582% * 97.6814% (0.44 4.63 31.90) = 99.504% kept HN GLY 58 - HG2 LYS+ 56 6.56 +/- 0.90 19.456% * 0.7539% (0.79 0.02 0.02) = 0.274% HN LYS+ 55 - HG2 LYS+ 56 6.20 +/- 0.83 25.864% * 0.4583% (0.48 0.02 52.33) = 0.221% HN ARG+ 90 - HG2 LYS+ 56 15.92 +/- 1.08 0.076% * 0.7195% (0.76 0.02 0.02) = 0.001% HN GLN 83 - HG2 LYS+ 56 19.55 +/- 1.36 0.022% * 0.3870% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2529 (1.01, 1.64, 33.96 ppm): 3 chemical-shift based assignments, quality = 0.151, support = 8.1, residual support = 236.5: O HG2 LYS+ 56 - HB2 LYS+ 56 2.86 +/- 0.13 99.974% * 98.0705% (0.15 8.10 236.52) = 100.000% kept QD1 ILE 38 - HB2 LYS+ 56 11.74 +/- 0.60 0.022% * 0.3913% (0.24 0.02 0.02) = 0.000% T QG2 THR 91 - HB2 LYS+ 56 15.86 +/- 0.72 0.004% * 1.5382% (0.96 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2530 (0.75, 1.64, 33.96 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 0.0133, residual support = 0.0133: T QG2 VAL 71 - HB2 LYS+ 56 17.46 +/- 0.60 53.211% * 63.6453% (0.97 0.02 0.02) = 66.566% kept QD1 LEU 43 - HB2 LYS+ 56 17.86 +/- 0.90 46.789% * 36.3547% (0.55 0.02 0.02) = 33.434% Distance limit 5.50 A violated in 20 structures by 11.96 A, eliminated. Peak unassigned. Peak 2531 (1.01, 1.23, 33.96 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 0.0142, residual support = 0.0142: QG1 VAL 40 - HB3 LYS+ 56 9.20 +/- 0.47 82.024% * 14.0097% (0.27 0.02 0.02) = 70.877% kept QD1 ILE 38 - HB3 LYS+ 56 12.24 +/- 0.57 14.901% * 22.5905% (0.44 0.02 0.02) = 20.763% QG2 THR 91 - HB3 LYS+ 56 16.36 +/- 0.54 2.614% * 49.3901% (0.96 0.02 0.02) = 7.963% HG LEU 76 - HB3 LYS+ 56 22.12 +/- 1.18 0.460% * 14.0097% (0.27 0.02 0.02) = 0.398% Distance limit 5.29 A violated in 20 structures by 3.91 A, eliminated. Peak unassigned. Peak 2532 (0.77, 1.23, 33.96 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 5.01, residual support = 41.6: T QG2 VAL 61 - HB3 LYS+ 56 2.61 +/- 0.63 99.984% * 98.5496% (0.59 5.01 41.65) = 100.000% kept HG LEU 22 - HB3 LYS+ 56 13.26 +/- 1.16 0.013% * 0.3416% (0.52 0.02 0.02) = 0.000% QG2 VAL 71 - HB3 LYS+ 56 17.66 +/- 0.51 0.002% * 0.2215% (0.33 0.02 0.02) = 0.000% QG2 ILE 96 - HB3 LYS+ 56 21.85 +/- 0.58 0.001% * 0.5199% (0.78 0.02 0.02) = 0.000% HB2 LEU 76 - HB3 LYS+ 56 21.80 +/- 0.66 0.001% * 0.3676% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2533 (2.35, 1.04, 25.36 ppm): 4 chemical-shift based assignments, quality = 0.56, support = 5.26, residual support = 236.0: O HE3 LYS+ 56 - HG2 LYS+ 56 3.61 +/- 0.28 75.948% * 98.8180% (0.56 5.27 236.52) = 99.792% kept QG PRO 35 - HG2 LYS+ 56 4.66 +/- 0.75 24.042% * 0.6492% (0.97 0.02 1.29) = 0.208% HG3 GLU- 68 - HG2 LYS+ 56 19.75 +/- 1.02 0.003% * 0.4017% (0.60 0.02 0.02) = 0.000% HB3 ASP- 89 - HG2 LYS+ 56 17.29 +/- 1.28 0.007% * 0.1311% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2534 (2.54, 1.04, 25.36 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 6.53, residual support = 236.5: O HE2 LYS+ 56 - HG2 LYS+ 56 3.48 +/- 0.66 99.974% * 98.4423% (0.68 6.53 236.52) = 100.000% kept HG3 MET 1 - HG2 LYS+ 56 19.42 +/- 3.66 0.011% * 0.4053% (0.91 0.02 0.02) = 0.000% HB3 ASP- 41 - HG2 LYS+ 56 16.92 +/- 1.15 0.010% * 0.3016% (0.68 0.02 0.02) = 0.000% HB3 TYR 81 - HG2 LYS+ 56 23.18 +/- 1.23 0.002% * 0.4053% (0.91 0.02 0.02) = 0.000% HB3 PHE 13 - HG2 LYS+ 56 21.15 +/- 1.83 0.003% * 0.1969% (0.44 0.02 0.02) = 0.000% HB3 ASN 75 - HG2 LYS+ 56 26.35 +/- 1.15 0.001% * 0.2486% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2535 (2.35, 0.95, 25.36 ppm): 8 chemical-shift based assignments, quality = 0.561, support = 5.93, residual support = 236.5: O HE3 LYS+ 56 - HG3 LYS+ 56 2.77 +/- 0.60 95.312% * 98.5970% (0.56 5.93 236.52) = 99.972% kept QG PRO 35 - HG3 LYS+ 56 5.45 +/- 0.71 4.602% * 0.5757% (0.97 0.02 1.29) = 0.028% HG3 GLU- 68 - QD2 LEU 82 10.26 +/- 0.24 0.068% * 0.0915% (0.15 0.02 0.02) = 0.000% HG3 GLU- 68 - HG3 LYS+ 56 18.77 +/- 1.02 0.002% * 0.3562% (0.60 0.02 0.02) = 0.000% QG PRO 35 - QD2 LEU 82 15.90 +/- 0.38 0.005% * 0.1479% (0.25 0.02 0.02) = 0.000% HB3 ASP- 89 - HG3 LYS+ 56 17.32 +/- 1.01 0.004% * 0.1162% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 56 - QD2 LEU 82 16.41 +/- 0.48 0.004% * 0.0854% (0.14 0.02 0.02) = 0.000% HB3 ASP- 89 - QD2 LEU 82 16.68 +/- 0.75 0.004% * 0.0299% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2536 (2.53, 0.95, 25.36 ppm): 16 chemical-shift based assignments, quality = 0.444, support = 7.23, residual support = 236.5: O HE2 LYS+ 56 - HG3 LYS+ 56 2.83 +/- 0.58 84.276% * 97.0617% (0.44 7.23 236.52) = 99.990% kept HB3 PHE 13 - QD2 LEU 82 4.18 +/- 0.56 12.751% * 0.0384% (0.06 0.02 25.23) = 0.006% HB3 TYR 81 - QD2 LEU 82 5.78 +/- 0.29 1.700% * 0.1117% (0.18 0.02 11.26) = 0.002% HB3 ASN 75 - QD2 LEU 82 6.66 +/- 0.62 0.826% * 0.1232% (0.20 0.02 0.02) = 0.001% T QB PHE 62 - HG3 LYS+ 56 7.35 +/- 0.77 0.350% * 0.1665% (0.28 0.02 0.02) = 0.001% T HB3 ASP- 41 - QD2 LEU 82 11.85 +/- 0.47 0.026% * 0.1380% (0.23 0.02 0.02) = 0.000% T QB PHE 62 - QD2 LEU 82 10.75 +/- 0.33 0.042% * 0.0428% (0.07 0.02 0.02) = 0.000% T HB3 ASP- 41 - HG3 LYS+ 56 16.41 +/- 0.93 0.003% * 0.5370% (0.89 0.02 0.02) = 0.000% T HB2 ARG+ 90 - HG3 LYS+ 56 13.15 +/- 0.75 0.012% * 0.0810% (0.13 0.02 0.02) = 0.000% HG3 MET 1 - HG3 LYS+ 56 20.32 +/- 3.60 0.002% * 0.4348% (0.72 0.02 0.02) = 0.000% HE2 LYS+ 56 - QD2 LEU 82 15.61 +/- 0.67 0.005% * 0.0690% (0.11 0.02 0.02) = 0.000% HB3 TYR 81 - HG3 LYS+ 56 23.08 +/- 1.21 0.000% * 0.4348% (0.72 0.02 0.02) = 0.000% T HB2 ARG+ 90 - QD2 LEU 82 15.00 +/- 0.47 0.006% * 0.0208% (0.03 0.02 0.02) = 0.000% HB3 PHE 13 - HG3 LYS+ 56 20.72 +/- 1.92 0.001% * 0.1493% (0.25 0.02 0.02) = 0.000% HB3 ASN 75 - HG3 LYS+ 56 25.74 +/- 1.22 0.000% * 0.4794% (0.79 0.02 0.02) = 0.000% HG3 MET 1 - QD2 LEU 82 25.21 +/- 2.37 0.000% * 0.1117% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2537 (0.77, 1.17, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 4.05, residual support = 41.6: QG2 VAL 61 - HD3 LYS+ 56 3.81 +/- 0.58 99.915% * 97.3572% (0.34 4.05 41.65) = 100.000% kept HG LEU 22 - HD3 LYS+ 56 13.83 +/- 1.61 0.054% * 0.3922% (0.28 0.02 0.02) = 0.000% QG2 VAL 71 - HD3 LYS+ 56 17.98 +/- 0.89 0.010% * 0.8555% (0.60 0.02 0.02) = 0.000% QD1 LEU 43 - HD3 LYS+ 56 16.95 +/- 1.00 0.015% * 0.2176% (0.15 0.02 0.02) = 0.000% QG2 ILE 96 - HD3 LYS+ 56 22.10 +/- 1.10 0.003% * 0.7421% (0.52 0.02 0.02) = 0.000% HB2 LEU 76 - HD3 LYS+ 56 22.13 +/- 1.08 0.003% * 0.4354% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2538 (0.97, 1.17, 29.57 ppm): 10 chemical-shift based assignments, quality = 0.521, support = 5.57, residual support = 236.5: O HG3 LYS+ 56 - HD3 LYS+ 56 2.80 +/- 0.26 99.146% * 96.8875% (0.52 5.57 236.52) = 99.996% kept QG2 THR 64 - HD3 LYS+ 56 7.69 +/- 0.81 0.338% * 0.5521% (0.83 0.02 1.84) = 0.002% QG1 VAL 40 - HD3 LYS+ 56 7.32 +/- 0.86 0.442% * 0.3742% (0.56 0.02 0.02) = 0.002% QD1 ILE 38 - HD3 LYS+ 56 10.04 +/- 0.67 0.052% * 0.2481% (0.37 0.02 0.02) = 0.000% QG2 VAL 52 - HD3 LYS+ 56 12.53 +/- 0.96 0.015% * 0.1472% (0.22 0.02 0.02) = 0.000% QG2 ILE 85 - HD3 LYS+ 56 18.37 +/- 0.89 0.001% * 0.6551% (0.98 0.02 0.02) = 0.000% QG2 ILE 14 - HD3 LYS+ 56 17.06 +/- 1.02 0.002% * 0.3742% (0.56 0.02 0.02) = 0.000% QD2 LEU 82 - HD3 LYS+ 56 17.14 +/- 1.04 0.002% * 0.2717% (0.41 0.02 0.02) = 0.000% HG LEU 76 - HD3 LYS+ 56 22.25 +/- 1.71 0.001% * 0.3742% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 48 - HD3 LYS+ 56 26.23 +/- 1.11 0.000% * 0.1158% (0.17 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2539 (1.27, 1.17, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 4.31, residual support = 236.5: O T HD2 LYS+ 56 - HD3 LYS+ 56 1.75 +/- 0.00 99.997% * 98.8899% (0.96 4.31 236.52) = 100.000% kept HB3 LEU 63 - HD3 LYS+ 56 11.42 +/- 1.02 0.002% * 0.4261% (0.89 0.02 0.02) = 0.000% QG2 THR 51 - HD3 LYS+ 56 13.10 +/- 0.76 0.001% * 0.2130% (0.44 0.02 0.02) = 0.000% QD1 LEU 82 - HD3 LYS+ 56 15.16 +/- 1.06 0.000% * 0.4709% (0.98 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2540 (1.63, 1.17, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 6.29, residual support = 236.5: O HB2 LYS+ 56 - HD3 LYS+ 56 2.71 +/- 0.71 99.969% * 99.2084% (0.68 6.29 236.52) = 100.000% kept QD LYS+ 11 - HD3 LYS+ 56 12.67 +/- 1.01 0.027% * 0.1146% (0.25 0.02 0.02) = 0.000% HG LEU 43 - HD3 LYS+ 56 19.95 +/- 1.19 0.002% * 0.2060% (0.44 0.02 0.02) = 0.000% QB PRO 12 - HD3 LYS+ 56 19.41 +/- 1.12 0.002% * 0.1725% (0.37 0.02 0.02) = 0.000% HB VAL 94 - HD3 LYS+ 56 20.95 +/- 1.11 0.001% * 0.1567% (0.34 0.02 0.02) = 0.000% HB ILE 96 - HD3 LYS+ 56 26.93 +/- 1.00 0.000% * 0.1418% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2541 (2.35, 1.17, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.561, support = 4.3, residual support = 236.3: O T HE3 LYS+ 56 - HD3 LYS+ 56 2.58 +/- 0.25 90.864% * 98.5559% (0.56 4.30 236.52) = 99.919% kept QG PRO 35 - HD3 LYS+ 56 4.21 +/- 0.81 9.134% * 0.7932% (0.97 0.02 1.29) = 0.081% HG3 GLU- 68 - HD3 LYS+ 56 20.23 +/- 1.10 0.001% * 0.4908% (0.60 0.02 0.02) = 0.000% HB3 ASP- 89 - HD3 LYS+ 56 16.64 +/- 0.97 0.002% * 0.1601% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2542 (2.54, 1.17, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 5.25, residual support = 236.5: O T HE2 LYS+ 56 - HD3 LYS+ 56 2.79 +/- 0.28 99.995% * 98.0715% (0.68 5.25 236.52) = 100.000% kept HG3 MET 1 - HD3 LYS+ 56 19.03 +/- 3.33 0.002% * 0.5018% (0.91 0.02 0.02) = 0.000% HB3 ASP- 41 - HD3 LYS+ 56 16.67 +/- 1.15 0.002% * 0.3734% (0.68 0.02 0.02) = 0.000% T HB3 TYR 81 - HD3 LYS+ 56 24.18 +/- 1.27 0.000% * 0.5018% (0.91 0.02 0.02) = 0.000% HB3 PHE 13 - HD3 LYS+ 56 22.21 +/- 2.16 0.001% * 0.2437% (0.44 0.02 0.02) = 0.000% HB3 ASN 75 - HD3 LYS+ 56 27.19 +/- 1.24 0.000% * 0.3078% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2543 (0.77, 1.28, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 4.56, residual support = 41.6: QG2 VAL 61 - HD2 LYS+ 56 3.41 +/- 0.59 99.942% * 97.6474% (0.34 4.56 41.65) = 100.000% kept HG LEU 22 - HD2 LYS+ 56 13.24 +/- 1.40 0.036% * 0.3491% (0.28 0.02 0.02) = 0.000% QG2 VAL 71 - HD2 LYS+ 56 17.67 +/- 0.74 0.007% * 0.7616% (0.60 0.02 0.02) = 0.000% QD1 LEU 43 - HD2 LYS+ 56 16.50 +/- 1.06 0.011% * 0.1937% (0.15 0.02 0.02) = 0.000% QG2 ILE 96 - HD2 LYS+ 56 21.55 +/- 0.81 0.002% * 0.6606% (0.52 0.02 0.02) = 0.000% HB2 LEU 76 - HD2 LYS+ 56 21.66 +/- 0.82 0.002% * 0.3876% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2544 (0.97, 1.28, 29.57 ppm): 8 chemical-shift based assignments, quality = 0.306, support = 6.27, residual support = 236.5: O T HG3 LYS+ 56 - HD2 LYS+ 56 2.83 +/- 0.13 99.057% * 95.3526% (0.31 6.27 236.52) = 99.992% kept QG1 VAL 40 - HD2 LYS+ 56 7.01 +/- 1.01 0.589% * 0.7889% (0.79 0.02 0.02) = 0.005% QG2 THR 64 - HD2 LYS+ 56 7.80 +/- 0.79 0.278% * 0.9657% (0.97 0.02 1.84) = 0.003% QD1 ILE 38 - HD2 LYS+ 56 9.70 +/- 0.89 0.068% * 0.5976% (0.60 0.02 0.02) = 0.000% QG2 ILE 85 - HD2 LYS+ 56 17.69 +/- 0.81 0.002% * 0.9508% (0.96 0.02 0.02) = 0.000% QG2 ILE 14 - HD2 LYS+ 56 16.73 +/- 1.03 0.003% * 0.3361% (0.34 0.02 0.02) = 0.000% T QD2 LEU 82 - HD2 LYS+ 56 16.62 +/- 0.81 0.003% * 0.2193% (0.22 0.02 0.02) = 0.000% HG LEU 76 - HD2 LYS+ 56 21.74 +/- 1.43 0.001% * 0.7889% (0.79 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2545 (1.16, 1.28, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 4.31, residual support = 236.5: O T HD3 LYS+ 56 - HD2 LYS+ 56 1.75 +/- 0.00 94.372% * 98.8442% (0.94 4.31 236.52) = 99.994% kept QE MET 54 - HD2 LYS+ 56 3.30 +/- 0.84 5.627% * 0.0959% (0.20 0.02 13.83) = 0.006% QG2 THR 39 - HD2 LYS+ 56 11.70 +/- 0.94 0.001% * 0.2549% (0.52 0.02 0.02) = 0.000% QG2 THR 4 - HD2 LYS+ 56 17.65 +/- 2.40 0.000% * 0.2743% (0.56 0.02 0.02) = 0.000% HB3 LEU 43 - HD2 LYS+ 56 21.01 +/- 1.02 0.000% * 0.3134% (0.64 0.02 0.02) = 0.000% HG3 ARG+ 48 - HD2 LYS+ 56 26.57 +/- 1.23 0.000% * 0.2172% (0.44 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2546 (1.63, 1.28, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 6.95, residual support = 236.5: O HB2 LYS+ 56 - HD2 LYS+ 56 2.91 +/- 0.53 99.965% * 99.2833% (0.68 6.95 236.52) = 100.000% kept QD LYS+ 11 - HD2 LYS+ 56 12.03 +/- 0.92 0.030% * 0.1037% (0.25 0.02 0.02) = 0.000% HG LEU 43 - HD2 LYS+ 56 19.41 +/- 1.17 0.002% * 0.1865% (0.44 0.02 0.02) = 0.000% QB PRO 12 - HD2 LYS+ 56 18.82 +/- 0.97 0.002% * 0.1561% (0.37 0.02 0.02) = 0.000% HB VAL 94 - HD2 LYS+ 56 20.34 +/- 1.00 0.001% * 0.1419% (0.34 0.02 0.02) = 0.000% HB ILE 96 - HD2 LYS+ 56 26.25 +/- 0.81 0.000% * 0.1284% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2547 (2.35, 1.28, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.56, support = 4.62, residual support = 236.1: O HE3 LYS+ 56 - HD2 LYS+ 56 2.92 +/- 0.14 79.469% * 98.6563% (0.56 4.63 236.52) = 99.807% kept QG PRO 35 - HD2 LYS+ 56 3.86 +/- 0.58 20.527% * 0.7380% (0.97 0.02 1.29) = 0.193% HB3 ASP- 89 - HD2 LYS+ 56 16.11 +/- 1.04 0.003% * 0.1490% (0.20 0.02 0.02) = 0.000% HG3 GLU- 68 - HD2 LYS+ 56 20.10 +/- 1.01 0.001% * 0.4567% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2548 (2.54, 1.28, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 5.9, residual support = 236.5: O HE2 LYS+ 56 - HD2 LYS+ 56 2.65 +/- 0.24 99.995% * 98.2807% (0.68 5.90 236.52) = 100.000% kept HG3 MET 1 - HD2 LYS+ 56 18.49 +/- 3.50 0.002% * 0.4474% (0.91 0.02 0.02) = 0.000% HB3 ASP- 41 - HD2 LYS+ 56 16.26 +/- 1.23 0.002% * 0.3329% (0.68 0.02 0.02) = 0.000% HB3 TYR 81 - HD2 LYS+ 56 23.42 +/- 1.01 0.000% * 0.4474% (0.91 0.02 0.02) = 0.000% HB3 PHE 13 - HD2 LYS+ 56 21.65 +/- 1.90 0.000% * 0.2173% (0.44 0.02 0.02) = 0.000% HB3 ASN 75 - HD2 LYS+ 56 26.71 +/- 0.91 0.000% * 0.2744% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2549 (2.35, 2.56, 41.87 ppm): 8 chemical-shift based assignments, quality = 0.306, support = 4.73, residual support = 236.5: O T HE3 LYS+ 56 - HE2 LYS+ 56 1.75 +/- 0.00 99.386% * 97.3582% (0.31 4.73 236.52) = 99.996% kept T QG PRO 35 - HE2 LYS+ 56 5.24 +/- 1.00 0.306% * 1.0690% (0.79 0.02 1.29) = 0.003% HB2 PRO 33 - HE2 LYS+ 56 4.79 +/- 0.53 0.308% * 0.3329% (0.25 0.02 20.37) = 0.001% HG3 GLU- 68 - HE2 LYS+ 56 18.22 +/- 1.14 0.000% * 0.4554% (0.34 0.02 0.02) = 0.000% T QG PRO 35 - HB3 TYR 81 21.34 +/- 0.66 0.000% * 0.3695% (0.27 0.02 0.02) = 0.000% HG3 GLU- 68 - HB3 TYR 81 19.23 +/- 0.34 0.000% * 0.1574% (0.12 0.02 0.02) = 0.000% T HE3 LYS+ 56 - HB3 TYR 81 23.61 +/- 0.93 0.000% * 0.1424% (0.11 0.02 0.02) = 0.000% HB2 PRO 33 - HB3 TYR 81 23.89 +/- 0.57 0.000% * 0.1151% (0.09 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2550 (0.77, 2.56, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.338, support = 3.99, residual support = 41.6: T QG2 VAL 61 - HE2 LYS+ 56 3.43 +/- 0.59 89.001% * 96.2677% (0.34 3.99 41.65) = 99.967% kept QG2 ILE 96 - HB3 TYR 81 5.16 +/- 0.49 10.540% * 0.2572% (0.18 0.02 7.48) = 0.032% QG2 VAL 71 - HB3 TYR 81 10.81 +/- 0.34 0.121% * 0.2965% (0.21 0.02 0.02) = 0.000% HG LEU 22 - HE2 LYS+ 56 12.15 +/- 1.34 0.060% * 0.3932% (0.28 0.02 0.02) = 0.000% HB2 LEU 76 - HB3 TYR 81 10.68 +/- 0.27 0.131% * 0.1509% (0.11 0.02 0.02) = 0.000% HG LEU 22 - HB3 TYR 81 11.60 +/- 0.88 0.093% * 0.1359% (0.10 0.02 0.02) = 0.000% QG2 VAL 71 - HE2 LYS+ 56 16.36 +/- 0.72 0.010% * 0.8577% (0.60 0.02 0.02) = 0.000% T QD1 LEU 43 - HE2 LYS+ 56 15.31 +/- 0.74 0.015% * 0.2182% (0.15 0.02 0.02) = 0.000% QG2 ILE 96 - HE2 LYS+ 56 20.59 +/- 0.72 0.002% * 0.7440% (0.52 0.02 0.02) = 0.000% T QG2 VAL 61 - HB3 TYR 81 16.91 +/- 0.60 0.008% * 0.1668% (0.12 0.02 0.02) = 0.000% HB2 LEU 76 - HE2 LYS+ 56 20.19 +/- 0.84 0.003% * 0.4365% (0.31 0.02 0.02) = 0.000% T QD1 LEU 43 - HB3 TYR 81 15.42 +/- 1.05 0.016% * 0.0754% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2551 (0.98, 2.56, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.518, support = 0.0107, residual support = 0.0107: QG1 VAL 40 - HE2 LYS+ 56 5.83 +/- 0.45 50.333% * 15.0286% (0.97 0.02 0.02) = 53.335% kept QG2 THR 64 - HE2 LYS+ 56 6.22 +/- 1.12 40.022% * 14.7967% (0.96 0.02 1.84) = 41.754% QD1 ILE 38 - HE2 LYS+ 56 9.49 +/- 0.54 3.438% * 13.2996% (0.86 0.02 0.02) = 3.224% HG LEU 76 - HB3 TYR 81 9.91 +/- 1.16 2.971% * 5.1952% (0.34 0.02 0.02) = 1.088% QG2 ILE 85 - HB3 TYR 81 11.66 +/- 0.46 0.904% * 4.0505% (0.26 0.02 0.02) = 0.258% QG2 ILE 85 - HE2 LYS+ 56 17.17 +/- 0.82 0.100% * 11.7173% (0.76 0.02 0.02) = 0.083% QG2 ILE 14 - HB3 TYR 81 10.98 +/- 0.28 1.328% * 0.8178% (0.05 0.02 0.02) = 0.077% QG2 THR 91 - HE2 LYS+ 56 13.33 +/- 0.48 0.381% * 2.0750% (0.13 0.02 0.02) = 0.056% HG LEU 76 - HE2 LYS+ 56 20.30 +/- 1.45 0.032% * 15.0286% (0.97 0.02 0.02) = 0.034% QG1 VAL 40 - HB3 TYR 81 17.62 +/- 0.57 0.077% * 5.1952% (0.34 0.02 0.02) = 0.028% QG2 THR 64 - HB3 TYR 81 18.13 +/- 0.30 0.064% * 5.1150% (0.33 0.02 0.02) = 0.023% QG2 ILE 14 - HE2 LYS+ 56 16.06 +/- 0.89 0.133% * 2.3657% (0.15 0.02 0.02) = 0.022% QG2 THR 91 - HB3 TYR 81 15.17 +/- 0.39 0.189% * 0.7173% (0.05 0.02 0.02) = 0.010% QD1 ILE 38 - HB3 TYR 81 20.87 +/- 0.68 0.028% * 4.5975% (0.30 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 15 structures by 0.41 A, eliminated. Peak unassigned. Peak 2552 (1.19, 2.56, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.99, support = 2.87, residual support = 13.8: T QE MET 54 - HE2 LYS+ 56 2.29 +/- 0.33 72.975% * 96.3926% (0.99 2.87 13.83) = 99.912% kept O T HD3 LYS+ 56 - HE2 LYS+ 56 2.79 +/- 0.28 27.002% * 0.2293% (0.34 0.02 236.52) = 0.088% QG2 THR 39 - HE2 LYS+ 56 10.68 +/- 0.44 0.008% * 0.5383% (0.79 0.02 0.02) = 0.000% HG3 GLU- 23 - HE2 LYS+ 56 11.86 +/- 0.82 0.004% * 0.6206% (0.91 0.02 0.02) = 0.000% QG1 VAL 65 - HE2 LYS+ 56 11.75 +/- 1.04 0.005% * 0.2523% (0.37 0.02 0.02) = 0.000% HB3 LEU 42 - HE2 LYS+ 56 13.22 +/- 0.70 0.002% * 0.3537% (0.52 0.02 0.02) = 0.000% HG3 GLU- 23 - HB3 TYR 81 14.95 +/- 1.28 0.001% * 0.2145% (0.32 0.02 0.02) = 0.000% QG2 THR 4 - HE2 LYS+ 56 18.15 +/- 2.33 0.000% * 0.5138% (0.76 0.02 0.02) = 0.000% HB3 LEU 42 - HB3 TYR 81 14.48 +/- 0.38 0.001% * 0.1223% (0.18 0.02 0.02) = 0.000% T QE MET 54 - HB3 TYR 81 16.88 +/- 0.51 0.001% * 0.2324% (0.34 0.02 0.02) = 0.000% QG2 THR 4 - HB3 TYR 81 20.02 +/- 2.88 0.000% * 0.1776% (0.26 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TYR 81 20.07 +/- 1.00 0.000% * 0.1861% (0.27 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 TYR 81 19.20 +/- 0.32 0.000% * 0.0872% (0.13 0.02 0.02) = 0.000% T HD3 LYS+ 56 - HB3 TYR 81 24.18 +/- 1.27 0.000% * 0.0793% (0.12 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2553 (1.63, 2.56, 41.87 ppm): 16 chemical-shift based assignments, quality = 0.915, support = 6.55, residual support = 236.5: HB2 LYS+ 56 - HE2 LYS+ 56 3.85 +/- 0.35 80.158% * 98.9125% (0.91 6.55 236.52) = 99.983% kept QB PRO 12 - HB3 TYR 81 5.30 +/- 0.92 17.207% * 0.0732% (0.22 0.02 0.02) = 0.016% QD LYS+ 11 - HB3 TYR 81 9.05 +/- 0.78 0.592% * 0.0551% (0.17 0.02 0.02) = 0.000% QD LYS+ 11 - HE2 LYS+ 56 11.53 +/- 1.12 0.142% * 0.1593% (0.48 0.02 0.02) = 0.000% HB ILE 96 - HB3 TYR 81 7.81 +/- 0.48 1.408% * 0.0153% (0.05 0.02 7.48) = 0.000% QD LYS+ 17 - HE2 LYS+ 56 12.84 +/- 1.05 0.078% * 0.0910% (0.28 0.02 0.02) = 0.000% QD LYS+ 17 - HB3 TYR 81 11.16 +/- 1.22 0.164% * 0.0315% (0.10 0.02 0.02) = 0.000% HB VAL 94 - HB3 TYR 81 11.04 +/- 1.04 0.199% * 0.0175% (0.05 0.02 0.02) = 0.000% QB PRO 12 - HE2 LYS+ 56 18.34 +/- 0.87 0.008% * 0.2117% (0.64 0.02 0.02) = 0.000% HG LEU 43 - HE2 LYS+ 56 17.93 +/- 0.72 0.009% * 0.0729% (0.22 0.02 0.02) = 0.000% HB2 LEU 43 - HE2 LYS+ 56 19.33 +/- 0.64 0.006% * 0.1010% (0.31 0.02 0.02) = 0.000% HB VAL 94 - HE2 LYS+ 56 18.93 +/- 0.65 0.007% * 0.0505% (0.15 0.02 0.02) = 0.000% HB2 LEU 43 - HB3 TYR 81 17.91 +/- 0.32 0.009% * 0.0349% (0.11 0.02 0.02) = 0.000% HG LEU 43 - HB3 TYR 81 17.87 +/- 0.79 0.009% * 0.0252% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 56 - HB3 TYR 81 23.41 +/- 1.41 0.002% * 0.1044% (0.32 0.02 0.02) = 0.000% HB ILE 96 - HE2 LYS+ 56 25.05 +/- 0.65 0.001% * 0.0443% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2554 (4.23, 2.56, 41.87 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 5.65, residual support = 20.4: HD2 PRO 33 - HE2 LYS+ 56 3.26 +/- 0.64 99.007% * 98.1500% (0.68 5.65 20.37) = 99.998% kept T HA PHE 13 - HB3 TYR 81 7.89 +/- 0.52 0.796% * 0.1732% (0.34 0.02 7.62) = 0.001% HA GLU- 59 - HE2 LYS+ 56 9.78 +/- 0.80 0.160% * 0.4781% (0.94 0.02 0.02) = 0.001% T HA ASN 75 - HB3 TYR 81 13.56 +/- 0.49 0.029% * 0.1060% (0.21 0.02 0.02) = 0.000% T HA PHE 13 - HE2 LYS+ 56 18.60 +/- 1.15 0.004% * 0.5009% (0.98 0.02 0.02) = 0.000% HA ASN 75 - HE2 LYS+ 56 24.39 +/- 0.89 0.001% * 0.3065% (0.60 0.02 0.02) = 0.000% HD2 PRO 33 - HB3 TYR 81 21.48 +/- 0.59 0.002% * 0.1200% (0.24 0.02 0.02) = 0.000% HA GLU- 59 - HB3 TYR 81 23.79 +/- 0.96 0.001% * 0.1653% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2555 (4.78, 2.56, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.129, support = 2.31, residual support = 27.6: O T HA TYR 81 - HB3 TYR 81 3.04 +/- 0.16 99.895% * 90.2603% (0.13 2.31 27.62) = 99.994% kept HA THR 64 - HE2 LYS+ 56 10.10 +/- 1.19 0.103% * 5.5584% (0.91 0.02 1.84) = 0.006% T HA TYR 81 - HE2 LYS+ 56 20.98 +/- 0.84 0.001% * 2.2599% (0.37 0.02 0.02) = 0.000% HA THR 64 - HB3 TYR 81 20.35 +/- 0.34 0.001% * 1.9215% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2556 (0.77, 2.37, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 3.53, residual support = 41.6: T QG2 VAL 61 - HE3 LYS+ 56 3.78 +/- 0.41 99.884% * 96.9852% (0.34 3.53 41.65) = 99.999% kept HG LEU 22 - HE3 LYS+ 56 13.04 +/- 1.12 0.076% * 0.4474% (0.28 0.02 0.02) = 0.000% QG2 VAL 71 - HE3 LYS+ 56 17.02 +/- 0.65 0.014% * 0.9759% (0.61 0.02 0.02) = 0.000% QD1 LEU 43 - HE3 LYS+ 56 16.24 +/- 0.73 0.019% * 0.2483% (0.15 0.02 0.02) = 0.000% QG2 ILE 96 - HE3 LYS+ 56 21.40 +/- 0.45 0.003% * 0.8466% (0.52 0.02 0.02) = 0.000% HB2 LEU 76 - HE3 LYS+ 56 21.06 +/- 0.65 0.004% * 0.4966% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2557 (0.98, 2.37, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.529, support = 0.011, residual support = 1.01: QG2 THR 64 - HE3 LYS+ 56 6.57 +/- 1.35 54.627% * 19.9117% (0.96 0.02 1.84) = 54.894% kept QG1 VAL 40 - HE3 LYS+ 56 6.74 +/- 0.38 39.311% * 20.2238% (0.98 0.02 0.02) = 40.122% QD1 ILE 38 - HE3 LYS+ 56 10.09 +/- 1.00 5.255% * 17.8971% (0.87 0.02 0.02) = 4.746% QG2 ILE 85 - HE3 LYS+ 56 18.06 +/- 1.15 0.132% * 15.7678% (0.76 0.02 0.02) = 0.105% QG2 THR 91 - HE3 LYS+ 56 14.26 +/- 0.63 0.456% * 2.7923% (0.14 0.02 0.02) = 0.064% HG LEU 76 - HE3 LYS+ 56 21.25 +/- 1.14 0.039% * 20.2238% (0.98 0.02 0.02) = 0.040% QG2 ILE 14 - HE3 LYS+ 56 16.45 +/- 0.96 0.179% * 3.1835% (0.15 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 15 structures by 1.13 A, eliminated. Peak unassigned. Peak 2558 (1.20, 2.37, 41.87 ppm): 8 chemical-shift based assignments, quality = 0.0977, support = 2.41, residual support = 132.3: O T HD3 LYS+ 56 - HE3 LYS+ 56 2.58 +/- 0.25 74.864% * 25.4532% (0.17 4.30 236.52) = 55.915% kept QE MET 54 - HE3 LYS+ 56 3.31 +/- 0.36 20.845% * 72.0388% (0.92 2.31 13.83) = 44.063% HB3 LYS+ 56 - HE3 LYS+ 56 4.34 +/- 0.37 4.260% * 0.1685% (0.25 0.02 236.52) = 0.021% HG3 GLU- 23 - HE3 LYS+ 56 12.25 +/- 0.60 0.007% * 0.6756% (1.00 0.02 0.02) = 0.000% QG1 VAL 65 - HE3 LYS+ 56 12.07 +/- 1.33 0.010% * 0.4098% (0.61 0.02 0.02) = 0.000% QG2 THR 39 - HE3 LYS+ 56 11.43 +/- 0.44 0.010% * 0.3825% (0.56 0.02 0.02) = 0.000% HB3 LEU 42 - HE3 LYS+ 56 14.34 +/- 0.72 0.003% * 0.5163% (0.76 0.02 0.02) = 0.000% QG2 THR 4 - HE3 LYS+ 56 18.64 +/- 2.66 0.001% * 0.3554% (0.52 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2559 (1.61, 2.37, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.42, support = 0.0188, residual support = 0.0188: QB LEU 26 - HE3 LYS+ 56 9.01 +/- 1.37 96.696% * 12.3165% (0.45 0.02 0.02) = 93.805% kept HG LEU 43 - HE3 LYS+ 56 19.04 +/- 0.73 1.449% * 27.4108% (1.00 0.02 0.02) = 3.129% HB VAL 94 - HE3 LYS+ 56 20.01 +/- 0.58 1.096% * 27.2287% (0.99 0.02 0.02) = 2.351% HB ILE 96 - HE3 LYS+ 56 26.07 +/- 0.66 0.213% * 26.9278% (0.98 0.02 0.02) = 0.453% QG LYS+ 80 - HE3 LYS+ 56 22.37 +/- 0.88 0.545% * 6.1162% (0.22 0.02 0.02) = 0.263% Distance limit 5.50 A violated in 20 structures by 3.51 A, eliminated. Peak unassigned. Peak 2561 (2.55, 2.37, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 4.73, residual support = 236.5: O T HE2 LYS+ 56 - HE3 LYS+ 56 1.75 +/- 0.00 100.000% * 98.4466% (0.92 4.73 236.52) = 100.000% kept HG3 MET 1 - HE3 LYS+ 56 19.82 +/- 3.75 0.000% * 0.4504% (1.00 0.02 0.02) = 0.000% HB3 ASP- 41 - HE3 LYS+ 56 15.73 +/- 0.58 0.000% * 0.1856% (0.41 0.02 0.02) = 0.000% HB3 PHE 13 - HE3 LYS+ 56 21.36 +/- 1.69 0.000% * 0.3278% (0.72 0.02 0.02) = 0.000% T HB3 TYR 81 - HE3 LYS+ 56 23.61 +/- 0.93 0.000% * 0.4504% (1.00 0.02 0.02) = 0.000% HB3 ASN 75 - HE3 LYS+ 56 26.12 +/- 0.71 0.000% * 0.1393% (0.31 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2562 (4.24, 2.37, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 1.7, residual support = 20.4: HD2 PRO 33 - HE3 LYS+ 56 4.15 +/- 1.16 98.764% * 93.1738% (0.45 1.70 20.37) = 99.967% kept HA GLU- 59 - HE3 LYS+ 56 9.40 +/- 0.56 1.212% * 2.4341% (1.00 0.02 0.02) = 0.032% HA PHE 13 - HE3 LYS+ 56 19.36 +/- 1.09 0.020% * 2.3543% (0.96 0.02 0.02) = 0.000% HA ASN 75 - HE3 LYS+ 56 25.23 +/- 0.77 0.004% * 2.0377% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2563 (4.78, 2.37, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.914, support = 0.0199, residual support = 1.82: HA THR 64 - HE3 LYS+ 56 10.54 +/- 1.49 98.202% * 71.0950% (0.92 0.02 1.84) = 99.261% kept HA TYR 81 - HE3 LYS+ 56 21.83 +/- 0.73 1.798% * 28.9050% (0.37 0.02 0.02) = 0.739% Distance limit 5.50 A violated in 20 structures by 5.04 A, eliminated. Peak unassigned. Peak 2564 (4.78, 4.01, 47.17 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 0.0195, residual support = 0.0195: HA THR 64 - HA1 GLY 58 15.61 +/- 0.46 94.343% * 71.0950% (0.90 0.02 0.02) = 97.620% kept HA TYR 81 - HA1 GLY 58 25.01 +/- 0.73 5.657% * 28.9050% (0.37 0.02 0.02) = 2.380% Distance limit 5.50 A violated in 20 structures by 10.11 A, eliminated. Peak unassigned. Peak 2565 (4.78, 3.63, 47.17 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 0.0187, residual support = 0.0187: HA THR 64 - HA2 GLY 58 15.10 +/- 0.45 91.311% * 45.5224% (0.67 0.02 0.02) = 93.596% kept HA TYR 81 - HA2 GLY 58 23.92 +/- 0.83 5.871% * 42.8714% (0.63 0.02 0.02) = 5.667% HA TRP 50 - HA2 GLY 58 27.00 +/- 0.25 2.818% * 11.6062% (0.17 0.02 0.02) = 0.736% Distance limit 5.50 A violated in 20 structures by 9.60 A, eliminated. Peak unassigned. Peak 2566 (6.94, 2.37, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.169, support = 0.011, residual support = 0.011: QD TYR 97 - HE3 LYS+ 56 22.63 +/- 0.75 61.804% * 42.8820% (0.31 0.02 0.02) = 54.849% kept HH2 TRP 50 - HE3 LYS+ 56 24.55 +/- 0.66 38.196% * 57.1180% (0.41 0.02 0.02) = 45.151% Distance limit 5.50 A violated in 20 structures by 17.13 A, eliminated. Peak unassigned. Peak 2567 (7.27, 2.37, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 0.0195, residual support = 0.0195: QD PHE 36 - HE3 LYS+ 56 9.05 +/- 1.37 97.958% * 27.6915% (0.69 0.02 0.02) = 97.350% kept HN ILE 14 - HE3 LYS+ 56 19.13 +/- 0.77 1.542% * 36.1542% (0.89 0.02 0.02) = 2.000% HN SER 49 - HE3 LYS+ 56 22.96 +/- 0.63 0.501% * 36.1542% (0.89 0.02 0.02) = 0.650% Distance limit 5.50 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 2568 (6.93, 2.56, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.153, support = 0.02, residual support = 0.02: QD PHE 62 - HE2 LYS+ 56 6.83 +/- 0.63 99.611% * 74.3115% (0.15 0.02 0.02) = 99.865% kept QD PHE 62 - HB3 TYR 81 17.75 +/- 0.74 0.389% * 25.6885% (0.05 0.02 0.02) = 0.135% Distance limit 5.50 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 2570 (9.21, 2.56, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.117, support = 3.32, residual support = 27.6: O HN TYR 81 - HB3 TYR 81 2.35 +/- 0.22 99.716% * 93.9383% (0.12 3.32 27.62) = 99.994% kept HN ARG+ 57 - HE2 LYS+ 56 6.72 +/- 0.43 0.233% * 2.3372% (0.48 0.02 31.90) = 0.006% HN GLY 58 - HE2 LYS+ 56 8.65 +/- 0.37 0.051% * 0.9502% (0.20 0.02 0.02) = 0.001% HN TYR 81 - HE2 LYS+ 56 23.49 +/- 0.81 0.000% * 1.6379% (0.34 0.02 0.02) = 0.000% HN ARG+ 57 - HB3 TYR 81 22.53 +/- 0.86 0.000% * 0.8079% (0.17 0.02 0.02) = 0.000% HN GLY 58 - HB3 TYR 81 26.21 +/- 0.90 0.000% * 0.3285% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2571 (8.72, 2.56, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.757, support = 7.03, residual support = 236.3: HN LYS+ 56 - HE2 LYS+ 56 3.60 +/- 0.88 57.090% * 98.1256% (0.76 7.04 236.52) = 99.907% kept HN LEU 82 - HB3 TYR 81 3.82 +/- 0.15 38.035% * 0.1236% (0.34 0.02 11.26) = 0.084% HN PHE 13 - HB3 TYR 81 5.53 +/- 0.36 4.405% * 0.1053% (0.29 0.02 7.62) = 0.008% HN MET 10 - HB3 TYR 81 8.54 +/- 0.49 0.313% * 0.1131% (0.31 0.02 0.02) = 0.001% HN GLY 27 - HE2 LYS+ 56 11.82 +/- 1.32 0.078% * 0.2506% (0.68 0.02 0.02) = 0.000% HN MET 10 - HE2 LYS+ 56 16.83 +/- 0.92 0.006% * 0.3272% (0.89 0.02 0.02) = 0.000% HN ASP- 78 - HB3 TYR 81 11.04 +/- 0.22 0.064% * 0.0281% (0.08 0.02 0.02) = 0.000% HN LEU 82 - HE2 LYS+ 56 19.09 +/- 0.81 0.003% * 0.3576% (0.97 0.02 0.02) = 0.000% HN PHE 13 - HE2 LYS+ 56 20.31 +/- 1.12 0.002% * 0.3047% (0.83 0.02 0.02) = 0.000% HN GLY 27 - HB3 TYR 81 17.87 +/- 0.98 0.004% * 0.0866% (0.24 0.02 0.02) = 0.000% HN LYS+ 56 - HB3 TYR 81 23.79 +/- 0.65 0.001% * 0.0964% (0.26 0.02 0.02) = 0.000% HN ASP- 78 - HE2 LYS+ 56 23.45 +/- 0.79 0.001% * 0.0812% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2572 (7.32, 2.56, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.503, support = 0.0179, residual support = 0.0179: HD21 ASN 29 - HE2 LYS+ 56 6.49 +/- 1.32 84.287% * 26.8631% (0.56 0.02 0.02) = 89.683% kept HE21 GLN 83 - HB3 TYR 81 9.13 +/- 0.49 15.476% * 16.4023% (0.34 0.02 0.02) = 10.054% HE21 GLN 83 - HE2 LYS+ 56 20.32 +/- 1.34 0.116% * 47.4484% (0.99 0.02 0.02) = 0.218% HD21 ASN 29 - HB3 TYR 81 20.64 +/- 1.11 0.121% * 9.2862% (0.19 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 15 structures by 1.23 A, eliminated. Peak unassigned. Peak 2573 (9.14, 4.01, 47.17 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 3.08, residual support = 12.3: O HN GLU- 59 - HA1 GLY 58 3.46 +/- 0.02 99.998% * 98.8929% (0.19 3.08 12.32) = 100.000% kept HN VAL 40 - HA1 GLY 58 20.46 +/- 0.47 0.002% * 1.1071% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2574 (7.49, 3.63, 47.17 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 3.51, residual support = 10.5: HN LYS+ 60 - HA2 GLY 58 3.54 +/- 0.04 99.967% * 98.2774% (0.93 3.51 10.52) = 100.000% kept HN TYR 31 - HA2 GLY 58 16.37 +/- 0.40 0.010% * 0.5471% (0.90 0.02 0.02) = 0.000% HN GLU- 30 - HA2 GLY 58 14.84 +/- 0.36 0.019% * 0.1319% (0.22 0.02 0.02) = 0.000% HN THR 39 - HA2 GLY 58 20.14 +/- 0.49 0.003% * 0.5926% (0.98 0.02 0.02) = 0.000% HN LEU 76 - HA2 GLY 58 27.80 +/- 0.65 0.000% * 0.3595% (0.59 0.02 0.02) = 0.000% HE21 GLN 8 - HA2 GLY 58 26.29 +/- 0.54 0.001% * 0.0914% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2575 (9.13, 3.63, 47.17 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 3.08, residual support = 12.3: O HN GLU- 59 - HA2 GLY 58 2.24 +/- 0.01 100.000% * 99.0509% (0.40 3.08 12.32) = 100.000% kept HN VAL 40 - HA2 GLY 58 20.81 +/- 0.39 0.000% * 0.9491% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2577 (7.49, 4.24, 56.70 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 6.81, residual support = 44.7: O HN LYS+ 60 - HA GLU- 59 3.27 +/- 0.04 99.969% * 99.4333% (0.97 6.81 44.69) = 100.000% kept HN TYR 31 - HA GLU- 59 12.87 +/- 0.43 0.027% * 0.2022% (0.67 0.02 0.02) = 0.000% HN THR 39 - HA GLU- 59 18.38 +/- 0.52 0.003% * 0.2640% (0.88 0.02 0.02) = 0.000% HN LEU 76 - HA GLU- 59 26.87 +/- 0.52 0.000% * 0.1004% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2578 (7.50, 2.15, 30.64 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 6.33, residual support = 44.7: HN LYS+ 60 - HB2 GLU- 59 4.34 +/- 0.10 99.895% * 99.5434% (0.82 6.33 44.69) = 100.000% kept HN TYR 31 - HB2 GLU- 59 13.95 +/- 0.43 0.093% * 0.1548% (0.40 0.02 0.02) = 0.000% HN THR 39 - HB2 GLU- 59 20.33 +/- 0.48 0.010% * 0.2436% (0.63 0.02 0.02) = 0.000% HN LEU 76 - HB2 GLU- 59 26.96 +/- 0.60 0.002% * 0.0581% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2579 (7.49, 1.88, 30.64 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 6.33, residual support = 44.7: HN LYS+ 60 - HB3 GLU- 59 3.90 +/- 0.31 99.962% * 99.3901% (0.97 6.33 44.69) = 100.000% kept HN TYR 31 - HB3 GLU- 59 15.27 +/- 0.45 0.033% * 0.2177% (0.67 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 59 21.07 +/- 0.47 0.005% * 0.2842% (0.88 0.02 0.02) = 0.000% HN LEU 76 - HB3 GLU- 59 27.41 +/- 0.81 0.001% * 0.1081% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2580 (7.51, 2.31, 36.36 ppm): 8 chemical-shift based assignments, quality = 0.306, support = 5.26, residual support = 44.7: HN LYS+ 60 - QG GLU- 59 4.24 +/- 0.59 98.451% * 99.3455% (0.31 5.26 44.69) = 99.998% kept QD PHE 32 - QG GLU- 59 9.67 +/- 0.43 0.924% * 0.2145% (0.17 0.02 0.02) = 0.002% HN THR 39 - QG GLU- 59 18.48 +/- 0.61 0.019% * 0.2145% (0.17 0.02 0.02) = 0.000% HN LYS+ 80 - QG GLU- 16 10.80 +/- 0.62 0.526% * 0.0069% (0.01 0.02 0.02) = 0.000% HN LYS+ 80 - QG GLU- 59 23.83 +/- 1.33 0.004% * 0.1890% (0.15 0.02 0.02) = 0.000% HN LYS+ 60 - QG GLU- 16 16.20 +/- 1.53 0.045% * 0.0139% (0.01 0.02 0.02) = 0.000% QD PHE 32 - QG GLU- 16 17.27 +/- 1.11 0.028% * 0.0079% (0.01 0.02 0.02) = 0.000% HN THR 39 - QG GLU- 16 24.68 +/- 0.97 0.003% * 0.0079% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2582 (9.13, 1.88, 30.64 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 3.87, residual support = 40.8: O HN GLU- 59 - HB3 GLU- 59 2.59 +/- 0.24 100.000% * 99.2430% (0.40 3.87 40.76) = 100.000% kept HN VAL 40 - HB3 GLU- 59 22.03 +/- 0.40 0.000% * 0.7570% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2583 (4.23, 2.31, 36.36 ppm): 8 chemical-shift based assignments, quality = 0.757, support = 3.08, residual support = 40.8: O HA GLU- 59 - QG GLU- 59 2.47 +/- 0.46 99.866% * 98.1274% (0.76 3.08 40.76) = 100.000% kept T HD2 PRO 33 - QG GLU- 59 11.63 +/- 0.47 0.014% * 0.7476% (0.89 0.02 0.02) = 0.000% HA PHE 13 - QG GLU- 16 8.61 +/- 0.34 0.106% * 0.0266% (0.03 0.02 0.02) = 0.000% HA PHE 13 - QG GLU- 59 19.00 +/- 1.50 0.001% * 0.7231% (0.86 0.02 0.02) = 0.000% HA ASN 75 - QG GLU- 16 12.53 +/- 0.96 0.010% * 0.0115% (0.01 0.02 0.02) = 0.000% HA ASN 75 - QG GLU- 59 26.77 +/- 1.00 0.000% * 0.3129% (0.37 0.02 0.02) = 0.000% HA GLU- 59 - QG GLU- 16 18.76 +/- 1.54 0.001% * 0.0234% (0.03 0.02 0.02) = 0.000% HD2 PRO 33 - QG GLU- 16 20.16 +/- 1.21 0.001% * 0.0275% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2584 (9.14, 2.15, 30.64 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 3.87, residual support = 40.8: O HN GLU- 59 - HB2 GLU- 59 3.66 +/- 0.06 99.998% * 99.1167% (0.19 3.87 40.76) = 100.000% kept HN VAL 40 - HB2 GLU- 59 21.45 +/- 0.44 0.002% * 0.8833% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2585 (9.14, 4.24, 56.70 ppm): 1 chemical-shift based assignment, quality = 0.151, support = 0.02, residual support = 0.02: HN VAL 40 - HA GLU- 59 19.57 +/- 0.47 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 14.07 A, eliminated. Peak unassigned. Peak 2586 (0.89, 2.31, 36.36 ppm): 6 chemical-shift based assignments, quality = 0.875, support = 3.01, residual support = 13.6: QD2 LEU 26 - QG GLU- 59 3.42 +/- 0.31 85.041% * 65.2540% (0.96 3.29 14.91) = 91.524% kept QD1 LEU 26 - QG GLU- 59 4.80 +/- 0.38 14.919% * 34.4487% (0.48 3.45 14.91) = 8.476% QD1 ILE 85 - QG GLU- 59 19.56 +/- 1.14 0.003% * 0.2656% (0.64 0.02 0.02) = 0.000% T QD1 LEU 26 - QG GLU- 16 14.06 +/- 1.12 0.023% * 0.0073% (0.02 0.02 0.02) = 0.000% QD2 LEU 26 - QG GLU- 16 15.78 +/- 1.19 0.011% * 0.0146% (0.04 0.02 0.02) = 0.000% QD1 ILE 85 - QG GLU- 16 18.38 +/- 0.72 0.004% * 0.0098% (0.02 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2587 (0.89, 1.88, 30.64 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 2.06, residual support = 14.9: QD2 LEU 26 - HB3 GLU- 59 3.96 +/- 0.20 78.299% * 98.8762% (0.95 2.07 14.91) = 99.865% kept QD1 LEU 26 - HB3 GLU- 59 4.96 +/- 0.28 21.698% * 0.4825% (0.48 0.02 14.91) = 0.135% QD1 ILE 85 - HB3 GLU- 59 21.65 +/- 1.29 0.003% * 0.6413% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2588 (0.89, 2.15, 30.64 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 3.87, residual support = 14.9: QD2 LEU 26 - HB2 GLU- 59 2.66 +/- 0.29 88.456% * 99.3075% (0.96 3.87 14.91) = 99.983% kept T QD1 LEU 26 - HB2 GLU- 59 3.85 +/- 0.23 11.543% * 0.1307% (0.24 0.02 14.91) = 0.017% T QD1 ILE 85 - HB2 GLU- 59 20.60 +/- 1.28 0.000% * 0.4701% (0.88 0.02 0.02) = 0.000% T QD1 ILE 95 - HB2 GLU- 59 20.70 +/- 0.41 0.000% * 0.0918% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2589 (0.81, 4.24, 56.70 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 0.335, residual support = 0.335: QG2 VAL 61 - HA GLU- 59 5.52 +/- 0.16 98.904% * 72.8712% (0.48 0.34 0.34) = 99.886% kept HG13 ILE 24 - HA GLU- 59 12.64 +/- 0.34 0.689% * 8.8479% (0.97 0.02 0.02) = 0.085% HG LEU 22 - HA GLU- 59 15.32 +/- 1.29 0.247% * 5.0540% (0.55 0.02 0.02) = 0.017% QD1 ILE 14 - HA GLU- 59 16.81 +/- 0.56 0.126% * 5.7749% (0.63 0.02 0.02) = 0.010% HB2 LEU 76 - HA GLU- 59 24.05 +/- 0.53 0.015% * 4.6967% (0.52 0.02 0.02) = 0.001% QG2 ILE 96 - HA GLU- 59 23.06 +/- 0.48 0.019% * 2.7553% (0.30 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2590 (4.48, 1.33, 26.33 ppm): 18 chemical-shift based assignments, quality = 0.889, support = 3.31, residual support = 79.2: O HA LYS+ 60 - QG LYS+ 60 2.33 +/- 0.16 98.971% * 95.8902% (0.89 3.31 79.25) = 99.999% kept HA VAL 61 - QG LYS+ 60 5.67 +/- 0.21 0.509% * 0.1795% (0.28 0.02 18.47) = 0.001% HA LEU 22 - HG LEU 63 5.98 +/- 0.44 0.415% * 0.0256% (0.04 0.02 47.57) = 0.000% HA LEU 22 - QG LYS+ 60 9.46 +/- 0.44 0.025% * 0.0996% (0.15 0.02 0.02) = 0.000% HA VAL 61 - HG LEU 63 8.71 +/- 0.85 0.050% * 0.0461% (0.07 0.02 0.02) = 0.000% HA LYS+ 60 - HG LEU 63 11.88 +/- 1.04 0.008% * 0.1488% (0.23 0.02 0.02) = 0.000% HA ASN 69 - HG LEU 63 12.08 +/- 1.32 0.006% * 0.1139% (0.17 0.02 0.02) = 0.000% HB2 SER 18 - HG LEU 63 11.18 +/- 0.84 0.009% * 0.0682% (0.10 0.02 0.02) = 0.000% HA VAL 7 - QG LYS+ 60 17.01 +/- 0.96 0.001% * 0.6441% (0.99 0.02 0.02) = 0.000% HB2 SER 18 - QG LYS+ 60 14.93 +/- 0.76 0.002% * 0.2654% (0.41 0.02 0.02) = 0.000% HA VAL 7 - HG LEU 63 14.91 +/- 1.32 0.002% * 0.1655% (0.25 0.02 0.02) = 0.000% HA MET 1 - QG LYS+ 60 21.36 +/- 3.24 0.000% * 0.6328% (0.97 0.02 0.02) = 0.000% HA ASN 74 - HG LEU 63 15.96 +/- 0.72 0.001% * 0.1205% (0.18 0.02 0.02) = 0.000% HA ASN 69 - QG LYS+ 60 20.37 +/- 0.49 0.000% * 0.4434% (0.68 0.02 0.02) = 0.000% HA ASN 74 - QG LYS+ 60 22.91 +/- 0.65 0.000% * 0.4688% (0.72 0.02 0.02) = 0.000% HA ASN 100 - QG LYS+ 60 22.82 +/- 1.17 0.000% * 0.4176% (0.64 0.02 0.02) = 0.000% HA ASN 100 - HG LEU 63 19.15 +/- 0.75 0.000% * 0.1073% (0.16 0.02 0.02) = 0.000% HA MET 1 - HG LEU 63 23.88 +/- 2.79 0.000% * 0.1626% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2591 (1.33, 1.40, 36.70 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 79.3: O QG LYS+ 60 - HB3 LYS+ 60 2.37 +/- 0.12 99.940% * 98.0422% (0.97 3.31 79.25) = 100.000% kept QB ALA 34 - HB3 LYS+ 60 10.00 +/- 0.44 0.019% * 0.5650% (0.93 0.02 0.02) = 0.000% QG LYS+ 55 - HB3 LYS+ 60 9.41 +/- 0.43 0.028% * 0.2455% (0.40 0.02 0.02) = 0.000% HG LEU 63 - HB3 LYS+ 60 11.56 +/- 0.79 0.009% * 0.5959% (0.98 0.02 0.02) = 0.000% HG12 ILE 14 - HB3 LYS+ 60 12.82 +/- 1.31 0.005% * 0.5513% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2592 (1.33, 1.92, 36.70 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 79.3: O T QG LYS+ 60 - HB2 LYS+ 60 2.26 +/- 0.10 99.966% * 98.0422% (0.97 3.31 79.25) = 100.000% kept QB ALA 34 - HB2 LYS+ 60 10.15 +/- 0.50 0.014% * 0.5650% (0.93 0.02 0.02) = 0.000% QG LYS+ 55 - HB2 LYS+ 60 10.00 +/- 0.31 0.014% * 0.2455% (0.40 0.02 0.02) = 0.000% T HG LEU 63 - HB2 LYS+ 60 12.98 +/- 0.89 0.003% * 0.5959% (0.98 0.02 0.02) = 0.000% HG12 ILE 14 - HB2 LYS+ 60 13.88 +/- 1.36 0.002% * 0.5513% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.92, 1.33, 26.33 ppm): 16 chemical-shift based assignments, quality = 0.915, support = 3.31, residual support = 79.3: O T HB2 LYS+ 60 - QG LYS+ 60 2.26 +/- 0.10 99.852% * 95.4896% (0.91 3.31 79.25) = 100.000% kept HB3 ARG+ 53 - HG LEU 63 7.38 +/- 0.57 0.099% * 0.1285% (0.20 0.02 1.47) = 0.000% HB3 GLU- 16 - QG LYS+ 60 11.93 +/- 1.20 0.006% * 0.5766% (0.91 0.02 0.02) = 0.000% HB VAL 71 - HG LEU 63 9.49 +/- 1.02 0.027% * 0.0781% (0.12 0.02 0.02) = 0.000% HB3 TYR 31 - QG LYS+ 60 15.46 +/- 0.81 0.001% * 0.6232% (0.99 0.02 0.02) = 0.000% T QG PRO 37 - QG LYS+ 60 15.52 +/- 0.39 0.001% * 0.6190% (0.98 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG LYS+ 60 15.05 +/- 0.57 0.001% * 0.5001% (0.79 0.02 0.02) = 0.000% HB3 TYR 31 - HG LEU 63 12.90 +/- 1.52 0.004% * 0.1601% (0.25 0.02 0.02) = 0.000% T HB2 LYS+ 60 - HG LEU 63 12.98 +/- 0.89 0.003% * 0.1481% (0.24 0.02 0.02) = 0.000% T QG PRO 37 - HG LEU 63 14.19 +/- 0.52 0.002% * 0.1591% (0.25 0.02 0.02) = 0.000% HB3 GLU- 16 - HG LEU 63 14.57 +/- 0.92 0.002% * 0.1481% (0.24 0.02 0.02) = 0.000% QB GLU- 6 - QG LYS+ 60 19.04 +/- 0.83 0.000% * 0.5908% (0.94 0.02 0.02) = 0.000% HB VAL 71 - QG LYS+ 60 16.96 +/- 0.56 0.001% * 0.3040% (0.48 0.02 0.02) = 0.000% QB GLU- 6 - HG LEU 63 16.45 +/- 1.05 0.001% * 0.1518% (0.24 0.02 0.02) = 0.000% HB3 GLU- 77 - QG LYS+ 60 19.50 +/- 0.80 0.000% * 0.2568% (0.41 0.02 0.02) = 0.000% HB3 GLU- 77 - HG LEU 63 16.35 +/- 0.68 0.001% * 0.0660% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2594 (7.22, 1.33, 26.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2595 (8.89, 1.33, 26.33 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.13, residual support = 163.8: HN LEU 63 - HG LEU 63 4.07 +/- 0.38 90.908% * 95.0070% (0.15 6.13 163.93) = 99.906% kept HN PHE 62 - QG LYS+ 60 7.12 +/- 0.29 3.645% * 1.4441% (0.72 0.02 0.02) = 0.061% HN PHE 62 - HG LEU 63 6.78 +/- 0.68 4.280% * 0.3711% (0.18 0.02 20.44) = 0.018% HN LEU 63 - QG LYS+ 60 8.91 +/- 0.38 0.970% * 1.2062% (0.60 0.02 0.02) = 0.014% HN GLU- 16 - QG LYS+ 60 13.25 +/- 0.80 0.088% * 0.4427% (0.22 0.02 0.02) = 0.000% HN GLY 79 - QG LYS+ 60 17.00 +/- 0.91 0.020% * 1.1259% (0.56 0.02 0.02) = 0.000% HN GLU- 16 - HG LEU 63 13.93 +/- 0.37 0.067% * 0.1138% (0.06 0.02 0.02) = 0.000% HN GLY 79 - HG LEU 63 16.57 +/- 0.48 0.022% * 0.2893% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2596 (7.23, 1.40, 36.70 ppm): 2 chemical-shift based assignments, quality = 0.19, support = 0.0196, residual support = 0.0196: HN ILE 14 - HB3 LYS+ 60 13.99 +/- 1.07 98.034% * 50.0000% (0.19 0.02 0.02) = 98.034% kept HN SER 49 - HB3 LYS+ 60 27.05 +/- 0.65 1.966% * 50.0000% (0.19 0.02 0.02) = 1.966% Distance limit 5.50 A violated in 20 structures by 8.49 A, eliminated. Peak unassigned. Peak 2597 (7.50, 1.40, 36.70 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 6.66, residual support = 79.3: O HN LYS+ 60 - HB3 LYS+ 60 3.38 +/- 0.25 99.978% * 99.4893% (0.93 6.66 79.25) = 100.000% kept HN TYR 31 - HB3 LYS+ 60 14.68 +/- 0.43 0.017% * 0.1789% (0.55 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 60 18.72 +/- 0.40 0.004% * 0.2530% (0.78 0.02 0.02) = 0.000% HN LEU 76 - HB3 LYS+ 60 21.72 +/- 0.83 0.002% * 0.0788% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2598 (7.50, 1.33, 26.33 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 5.91, residual support = 79.3: HN LYS+ 60 - QG LYS+ 60 3.78 +/- 0.25 99.653% * 99.1929% (0.94 5.91 79.25) = 100.000% kept HN TYR 31 - QG LYS+ 60 13.34 +/- 0.51 0.056% * 0.2009% (0.56 0.02 0.02) = 0.000% HN THR 39 - HG LEU 63 12.09 +/- 0.54 0.101% * 0.0730% (0.20 0.02 0.02) = 0.000% HN LYS+ 60 - HG LEU 63 13.36 +/- 0.87 0.057% * 0.0862% (0.24 0.02 0.02) = 0.000% HN TYR 31 - HG LEU 63 12.86 +/- 1.42 0.082% * 0.0516% (0.14 0.02 0.02) = 0.000% HN THR 39 - QG LYS+ 60 18.02 +/- 0.42 0.009% * 0.2841% (0.79 0.02 0.02) = 0.000% HN LEU 76 - HG LEU 63 14.38 +/- 0.60 0.037% * 0.0227% (0.06 0.02 0.02) = 0.000% HN LEU 76 - QG LYS+ 60 19.85 +/- 0.70 0.005% * 0.0885% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2599 (7.22, 1.92, 36.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2600 (7.50, 1.92, 36.70 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 6.66, residual support = 79.3: O HN LYS+ 60 - HB2 LYS+ 60 2.52 +/- 0.26 99.996% * 99.4893% (0.93 6.66 79.25) = 100.000% kept HN TYR 31 - HB2 LYS+ 60 15.25 +/- 0.36 0.003% * 0.1789% (0.55 0.02 0.02) = 0.000% HN THR 39 - HB2 LYS+ 60 19.60 +/- 0.33 0.001% * 0.2530% (0.78 0.02 0.02) = 0.000% HN LEU 76 - HB2 LYS+ 60 23.17 +/- 0.75 0.000% * 0.0788% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2603 (0.78, 1.75, 33.02 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 3.62, residual support = 73.5: O T QG2 VAL 61 - HB VAL 61 2.13 +/- 0.01 99.745% * 98.1758% (0.90 3.62 73.52) = 99.999% kept HG13 ILE 24 - HB VAL 61 6.04 +/- 0.50 0.222% * 0.2005% (0.33 0.02 9.78) = 0.000% HG LEU 22 - HB VAL 61 8.80 +/- 1.41 0.032% * 0.5099% (0.85 0.02 0.02) = 0.000% QG2 ILE 96 - HB VAL 61 17.90 +/- 0.53 0.000% * 0.5866% (0.98 0.02 0.02) = 0.000% HB2 LEU 76 - HB VAL 61 17.70 +/- 0.58 0.000% * 0.5272% (0.88 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 2604 (0.72, 1.75, 33.02 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.04, residual support = 73.5: O T QG1 VAL 61 - HB VAL 61 2.13 +/- 0.01 99.999% * 99.2613% (0.95 4.04 73.52) = 100.000% kept QD1 LEU 43 - HB VAL 61 16.33 +/- 0.80 0.001% * 0.2477% (0.48 0.02 0.02) = 0.000% QG1 ILE 96 - HB VAL 61 18.59 +/- 0.94 0.000% * 0.4911% (0.95 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2605 (0.72, 0.79, 63.88 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 73.5: O T QG1 VAL 61 - QG2 VAL 61 2.05 +/- 0.04 99.998% * 99.4370% (0.96 5.31 73.52) = 100.000% kept QD1 LEU 43 - QG2 VAL 61 13.48 +/- 0.60 0.001% * 0.1888% (0.49 0.02 0.02) = 0.000% QG1 ILE 96 - QG2 VAL 61 16.44 +/- 0.58 0.000% * 0.3743% (0.96 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2606 (0.30, 0.79, 63.88 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 2.87, residual support = 9.77: T QD1 ILE 24 - QG2 VAL 61 4.04 +/- 0.10 95.729% * 92.1200% (0.15 2.87 9.78) = 99.892% kept QD1 LEU 63 - QG2 VAL 61 7.09 +/- 0.20 3.379% * 1.8648% (0.45 0.02 0.02) = 0.071% QG1 VAL 7 - QG2 VAL 61 9.35 +/- 0.50 0.671% * 4.1503% (1.00 0.02 0.02) = 0.032% QG1 VAL 71 - QG2 VAL 61 11.14 +/- 0.20 0.221% * 1.8648% (0.45 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2607 (0.42, 0.79, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.228, support = 0.0102, residual support = 0.0102: QD1 LEU 76 - QG2 VAL 61 12.22 +/- 0.28 67.605% * 33.3292% (0.45 0.02 0.02) = 51.058% kept QD2 LEU 76 - QG2 VAL 61 13.83 +/- 0.35 32.395% * 66.6708% (0.89 0.02 0.02) = 48.942% Distance limit 5.50 A violated in 20 structures by 6.72 A, eliminated. Peak unassigned. Peak 2608 (0.33, 0.72, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 9.78: QD1 ILE 24 - QG1 VAL 61 2.00 +/- 0.21 99.646% * 98.8127% (1.00 2.96 9.78) = 99.998% kept QD1 LEU 63 - QG1 VAL 61 5.31 +/- 0.28 0.327% * 0.5351% (0.80 0.02 0.02) = 0.002% T QG1 VAL 71 - QG1 VAL 61 9.12 +/- 0.26 0.012% * 0.5351% (0.80 0.02 0.02) = 0.000% QG1 VAL 7 - QG1 VAL 61 9.00 +/- 0.47 0.015% * 0.1170% (0.17 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.78, 0.72, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 5.31, residual support = 73.5: O T QG2 VAL 61 - QG1 VAL 61 2.05 +/- 0.04 97.379% * 98.7506% (0.92 5.31 73.52) = 99.996% kept HG13 ILE 24 - QG1 VAL 61 3.86 +/- 0.14 2.312% * 0.1373% (0.34 0.02 9.78) = 0.003% HG LEU 22 - QG1 VAL 61 5.91 +/- 1.02 0.306% * 0.3492% (0.87 0.02 0.02) = 0.001% HB2 LEU 76 - QG1 VAL 61 13.22 +/- 0.36 0.001% * 0.3611% (0.89 0.02 0.02) = 0.000% QG2 ILE 96 - QG1 VAL 61 13.89 +/- 0.32 0.001% * 0.4017% (1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2610 (1.08, 0.72, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 0.749, residual support = 9.78: HG12 ILE 24 - QG1 VAL 61 3.65 +/- 0.14 96.426% * 94.8311% (0.76 0.75 9.78) = 99.917% kept T QG1 VAL 52 - QG1 VAL 61 6.39 +/- 0.25 3.423% * 2.1406% (0.65 0.02 0.02) = 0.080% HG13 ILE 14 - QG1 VAL 61 11.16 +/- 0.81 0.134% * 2.0070% (0.61 0.02 0.02) = 0.003% HG13 ILE 95 - QG1 VAL 61 15.42 +/- 0.28 0.017% * 1.0213% (0.31 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2611 (1.17, 0.72, 23.42 ppm): 7 chemical-shift based assignments, quality = 0.308, support = 4.96, residual support = 29.9: T QE MET 54 - QG1 VAL 61 2.72 +/- 0.50 94.728% * 95.7948% (0.31 4.96 29.91) = 99.964% kept HD3 LYS+ 56 - QG1 VAL 61 5.79 +/- 0.75 2.105% * 1.2486% (1.00 0.02 41.65) = 0.029% HG3 GLU- 23 - QG1 VAL 61 5.20 +/- 0.41 3.113% * 0.1931% (0.15 0.02 0.02) = 0.007% QG2 THR 39 - QG1 VAL 61 10.35 +/- 0.46 0.040% * 0.8596% (0.69 0.02 0.02) = 0.000% QG2 THR 4 - QG1 VAL 61 14.84 +/- 2.11 0.008% * 0.9087% (0.72 0.02 0.02) = 0.000% T HB3 LEU 43 - QG1 VAL 61 15.01 +/- 0.28 0.005% * 0.6091% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 48 - QG1 VAL 61 19.81 +/- 0.57 0.001% * 0.3862% (0.31 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2612 (1.12, 0.79, 63.88 ppm): 8 chemical-shift based assignments, quality = 0.121, support = 0.0157, residual support = 7.68: HG12 ILE 24 - QG2 VAL 61 5.82 +/- 0.31 94.641% * 3.7565% (0.15 0.02 9.78) = 78.546% kept QG2 ILE 38 - QG2 VAL 61 10.86 +/- 0.31 2.376% * 20.3358% (0.83 0.02 0.02) = 10.675% QG2 VAL 65 - QG2 VAL 61 11.46 +/- 0.11 1.683% * 21.1187% (0.87 0.02 0.02) = 7.854% HG3 ARG+ 88 - QG2 VAL 61 15.68 +/- 0.70 0.262% * 24.1309% (0.99 0.02 0.02) = 1.399% T HG13 ILE 14 - QG2 VAL 61 13.40 +/- 0.83 0.702% * 6.0708% (0.25 0.02 0.02) = 0.942% HG13 ILE 95 - QG2 VAL 61 17.58 +/- 0.29 0.128% * 12.8091% (0.52 0.02 0.02) = 0.363% HB3 LEU 43 - QG2 VAL 61 16.80 +/- 0.24 0.168% * 4.2638% (0.17 0.02 0.02) = 0.159% HG3 ARG+ 48 - QG2 VAL 61 21.60 +/- 0.53 0.038% * 7.5144% (0.31 0.02 0.02) = 0.063% Distance limit 5.15 A violated in 20 structures by 0.67 A, eliminated. Peak unassigned. Peak 2613 (1.20, 0.79, 63.88 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 5.56, residual support = 29.9: T QE MET 54 - QG2 VAL 61 2.51 +/- 0.35 52.708% * 98.1771% (0.76 5.57 29.91) = 99.826% kept T HB3 LYS+ 56 - QG2 VAL 61 2.61 +/- 0.63 47.092% * 0.1896% (0.41 0.02 41.65) = 0.172% HG3 GLU- 23 - QG2 VAL 61 6.79 +/- 0.40 0.163% * 0.4364% (0.94 0.02 0.02) = 0.001% QG1 VAL 65 - QG2 VAL 61 10.34 +/- 0.17 0.012% * 0.3694% (0.80 0.02 0.02) = 0.000% HB3 LEU 42 - QG2 VAL 61 11.11 +/- 0.42 0.008% * 0.4258% (0.92 0.02 0.02) = 0.000% QG2 THR 39 - QG2 VAL 61 10.70 +/- 0.31 0.010% * 0.1731% (0.37 0.02 0.02) = 0.000% QG2 THR 4 - QG2 VAL 61 14.89 +/- 2.07 0.002% * 0.1574% (0.34 0.02 0.02) = 0.000% HB3 LEU 82 - QG2 VAL 61 12.51 +/- 0.39 0.005% * 0.0712% (0.15 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2614 (1.75, 0.79, 63.88 ppm): 11 chemical-shift based assignments, quality = 0.989, support = 3.62, residual support = 73.5: O T HB VAL 61 - QG2 VAL 61 2.13 +/- 0.01 99.456% * 97.4235% (0.99 3.62 73.52) = 99.997% kept HB2 LYS+ 55 - QG2 VAL 61 5.36 +/- 0.13 0.394% * 0.5421% (1.00 0.02 28.64) = 0.002% HB3 PRO 25 - QG2 VAL 61 7.43 +/- 0.34 0.058% * 0.3076% (0.56 0.02 0.02) = 0.000% HD2 LYS+ 55 - QG2 VAL 61 7.21 +/- 0.20 0.067% * 0.1511% (0.28 0.02 28.64) = 0.000% HG3 ARG+ 53 - QG2 VAL 61 10.04 +/- 0.80 0.011% * 0.2039% (0.37 0.02 0.02) = 0.000% T HB ILE 14 - QG2 VAL 61 12.63 +/- 0.60 0.002% * 0.3515% (0.65 0.02 0.02) = 0.000% HG12 ILE 38 - QG2 VAL 61 10.32 +/- 0.45 0.008% * 0.0838% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG2 VAL 61 13.49 +/- 0.39 0.002% * 0.2234% (0.41 0.02 0.02) = 0.000% HB ILE 95 - QG2 VAL 61 16.65 +/- 0.30 0.000% * 0.4713% (0.87 0.02 0.02) = 0.000% HG LEU 82 - QG2 VAL 61 13.85 +/- 0.43 0.001% * 0.1210% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 48 - QG2 VAL 61 21.99 +/- 0.32 0.000% * 0.1210% (0.22 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2615 (2.01, 0.79, 63.88 ppm): 8 chemical-shift based assignments, quality = 0.917, support = 3.89, residual support = 29.8: HG3 MET 54 - QG2 VAL 61 4.27 +/- 0.54 52.797% * 97.4662% (0.92 3.91 29.91) = 99.535% kept HG2 PRO 33 - QG2 VAL 61 4.34 +/- 0.27 45.920% * 0.5108% (0.94 0.02 0.02) = 0.454% HB2 ARG+ 53 - QG2 VAL 61 8.51 +/- 0.41 0.772% * 0.5400% (1.00 0.02 0.02) = 0.008% HB VAL 52 - QG2 VAL 61 10.77 +/- 0.73 0.200% * 0.4511% (0.83 0.02 0.02) = 0.002% HB ILE 38 - QG2 VAL 61 11.91 +/- 0.52 0.107% * 0.3275% (0.61 0.02 0.02) = 0.001% QG PRO 12 - QG2 VAL 61 11.85 +/- 0.64 0.111% * 0.1667% (0.31 0.02 0.02) = 0.000% HB3 MET 1 - QG2 VAL 61 15.94 +/- 2.74 0.031% * 0.3709% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 20 - QG2 VAL 61 12.97 +/- 0.58 0.062% * 0.1667% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 2616 (2.35, 0.79, 63.88 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 3.52, residual support = 41.5: T HE3 LYS+ 56 - QG2 VAL 61 3.78 +/- 0.41 74.241% * 97.9501% (0.41 3.53 41.65) = 99.607% kept QG PRO 35 - QG2 VAL 61 4.67 +/- 0.27 23.231% * 1.2092% (0.89 0.02 0.02) = 0.385% HB2 PRO 33 - QG2 VAL 61 6.74 +/- 0.27 2.508% * 0.2361% (0.17 0.02 0.02) = 0.008% HG3 GLU- 68 - QG2 VAL 61 15.18 +/- 0.32 0.020% * 0.6045% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.54, 0.79, 63.88 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 3.99, residual support = 41.6: T HE2 LYS+ 56 - QG2 VAL 61 3.43 +/- 0.59 99.900% * 97.6078% (0.72 3.99 41.65) = 100.000% kept HB3 ASP- 41 - QG2 VAL 61 13.50 +/- 0.36 0.038% * 0.4357% (0.65 0.02 0.02) = 0.000% HG3 MET 1 - QG2 VAL 61 16.77 +/- 3.16 0.026% * 0.6372% (0.94 0.02 0.02) = 0.000% HB3 PHE 13 - QG2 VAL 61 15.25 +/- 1.49 0.023% * 0.3279% (0.49 0.02 0.02) = 0.000% T HB3 TYR 81 - QG2 VAL 61 16.91 +/- 0.60 0.010% * 0.6372% (0.94 0.02 0.02) = 0.000% HB3 ASN 75 - QG2 VAL 61 19.84 +/- 0.46 0.004% * 0.3544% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2618 (2.91, 0.79, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 1.5, residual support = 6.0: QB ASN 29 - QG2 VAL 61 4.49 +/- 0.15 99.915% * 99.1315% (0.92 1.50 6.00) = 99.999% kept HB2 TYR 93 - QG2 VAL 61 14.69 +/- 0.52 0.085% * 0.8685% (0.61 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2619 (4.45, 0.79, 63.88 ppm): 10 chemical-shift based assignments, quality = 0.944, support = 4.26, residual support = 73.5: O T HA VAL 61 - QG2 VAL 61 2.11 +/- 0.06 98.480% * 97.9824% (0.94 4.26 73.52) = 99.997% kept HA LYS+ 60 - QG2 VAL 61 4.33 +/- 0.22 1.481% * 0.1657% (0.34 0.02 18.47) = 0.003% HA TYR 31 - QG2 VAL 61 9.13 +/- 0.21 0.015% * 0.4762% (0.98 0.02 0.02) = 0.000% HB THR 64 - QG2 VAL 61 9.03 +/- 0.19 0.016% * 0.1997% (0.41 0.02 0.02) = 0.000% HA VAL 7 - QG2 VAL 61 12.38 +/- 0.49 0.003% * 0.0851% (0.17 0.02 0.02) = 0.000% HA TRP 67 - QG2 VAL 61 12.06 +/- 0.27 0.003% * 0.0658% (0.14 0.02 0.02) = 0.000% HA GLU- 6 - QG2 VAL 61 15.48 +/- 0.50 0.001% * 0.1997% (0.41 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 61 16.84 +/- 0.26 0.000% * 0.2751% (0.56 0.02 0.02) = 0.000% HA ASN 74 - QG2 VAL 61 20.10 +/- 0.34 0.000% * 0.2556% (0.52 0.02 0.02) = 0.000% HA ASN 100 - QG2 VAL 61 21.62 +/- 0.74 0.000% * 0.2947% (0.61 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2620 (4.75, 0.79, 63.88 ppm): 3 chemical-shift based assignments, quality = 0.799, support = 4.26, residual support = 28.6: HA LYS+ 55 - QG2 VAL 61 4.07 +/- 0.20 98.658% * 99.2713% (0.80 4.26 28.64) = 99.996% kept HA THR 64 - QG2 VAL 61 8.46 +/- 0.19 1.291% * 0.3061% (0.52 0.02 0.02) = 0.004% HA ILE 85 - QG2 VAL 61 14.47 +/- 0.61 0.051% * 0.4225% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2621 (5.07, 0.79, 63.88 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 5.48, residual support = 41.6: HA LYS+ 56 - QG2 VAL 61 1.85 +/- 0.05 99.994% * 99.2854% (0.99 5.48 41.65) = 100.000% kept HA1 GLY 66 - QG2 VAL 61 12.85 +/- 0.60 0.001% * 0.3528% (0.96 0.02 0.02) = 0.000% HA VAL 40 - QG2 VAL 61 9.81 +/- 0.34 0.005% * 0.0564% (0.15 0.02 0.02) = 0.000% HA LYS+ 80 - QG2 VAL 61 18.95 +/- 0.46 0.000% * 0.3054% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2622 (1.75, 0.72, 23.42 ppm): 11 chemical-shift based assignments, quality = 0.989, support = 4.04, residual support = 73.5: O T HB VAL 61 - QG1 VAL 61 2.13 +/- 0.01 99.390% * 97.6877% (0.99 4.04 73.52) = 99.997% kept HB2 LYS+ 55 - QG1 VAL 61 5.39 +/- 0.39 0.423% * 0.4865% (1.00 0.02 28.64) = 0.002% HB3 PRO 25 - QG1 VAL 61 6.88 +/- 0.41 0.093% * 0.2760% (0.56 0.02 0.02) = 0.000% HD2 LYS+ 55 - QG1 VAL 61 7.51 +/- 0.50 0.057% * 0.1356% (0.28 0.02 28.64) = 0.000% HG3 ARG+ 53 - QG1 VAL 61 9.52 +/- 0.64 0.014% * 0.1830% (0.37 0.02 0.02) = 0.000% HB ILE 14 - QG1 VAL 61 10.36 +/- 0.62 0.008% * 0.3154% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG1 VAL 61 11.70 +/- 0.47 0.004% * 0.2005% (0.41 0.02 0.02) = 0.000% HG LEU 82 - QG1 VAL 61 11.33 +/- 0.41 0.004% * 0.1086% (0.22 0.02 0.02) = 0.000% HG12 ILE 38 - QG1 VAL 61 10.83 +/- 0.47 0.006% * 0.0752% (0.15 0.02 0.02) = 0.000% HB ILE 95 - QG1 VAL 61 14.46 +/- 0.29 0.001% * 0.4229% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 48 - QG1 VAL 61 20.13 +/- 0.38 0.000% * 0.1086% (0.22 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2623 (2.01, 0.72, 23.42 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 3.86, residual support = 29.9: HG3 MET 54 - QG1 VAL 61 2.79 +/- 0.57 94.694% * 97.4379% (0.92 3.87 29.91) = 99.971% kept HG2 PRO 33 - QG1 VAL 61 5.27 +/- 0.37 4.676% * 0.5165% (0.94 0.02 0.02) = 0.026% HB2 ARG+ 53 - QG1 VAL 61 8.00 +/- 0.48 0.295% * 0.5461% (1.00 0.02 0.02) = 0.002% HB VAL 52 - QG1 VAL 61 9.08 +/- 0.74 0.194% * 0.4561% (0.83 0.02 0.02) = 0.001% QG PRO 12 - QG1 VAL 61 9.94 +/- 0.67 0.078% * 0.1685% (0.31 0.02 0.02) = 0.000% HB ILE 38 - QG1 VAL 61 12.18 +/- 0.54 0.024% * 0.3312% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 20 - QG1 VAL 61 11.22 +/- 0.57 0.036% * 0.1685% (0.31 0.02 0.02) = 0.000% HB3 MET 1 - QG1 VAL 61 17.00 +/- 2.66 0.003% * 0.3751% (0.69 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2624 (4.45, 0.72, 23.42 ppm): 10 chemical-shift based assignments, quality = 0.944, support = 4.56, residual support = 73.5: O T HA VAL 61 - QG1 VAL 61 2.83 +/- 0.08 96.743% * 98.1102% (0.94 4.56 73.52) = 99.994% kept HA LYS+ 60 - QG1 VAL 61 5.11 +/- 0.13 2.940% * 0.1552% (0.34 0.02 18.47) = 0.005% HB THR 64 - QG1 VAL 61 8.22 +/- 0.31 0.164% * 0.1871% (0.41 0.02 0.02) = 0.000% HA TYR 31 - QG1 VAL 61 9.59 +/- 0.24 0.067% * 0.4461% (0.98 0.02 0.02) = 0.000% HA TRP 67 - QG1 VAL 61 9.95 +/- 0.42 0.053% * 0.0616% (0.14 0.02 0.02) = 0.000% HA VAL 7 - QG1 VAL 61 11.67 +/- 0.49 0.021% * 0.0797% (0.17 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 61 14.81 +/- 0.38 0.005% * 0.2576% (0.56 0.02 0.02) = 0.000% HA GLU- 6 - QG1 VAL 61 14.91 +/- 0.46 0.005% * 0.1871% (0.41 0.02 0.02) = 0.000% HA ASN 74 - QG1 VAL 61 17.65 +/- 0.35 0.002% * 0.2394% (0.52 0.02 0.02) = 0.000% HA ASN 100 - QG1 VAL 61 19.09 +/- 0.73 0.001% * 0.2760% (0.61 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 2625 (4.78, 0.72, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.704, support = 0.0194, residual support = 0.0194: HA THR 64 - QG1 VAL 61 7.23 +/- 0.30 95.502% * 48.8340% (0.72 0.02 0.02) = 97.139% kept HA TYR 81 - QG1 VAL 61 12.98 +/- 0.43 2.983% * 40.7896% (0.61 0.02 0.02) = 2.534% HA TRP 50 - QG1 VAL 61 14.46 +/- 0.37 1.515% * 10.3764% (0.15 0.02 0.02) = 0.328% Distance limit 5.50 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 2626 (5.06, 0.72, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 2.96, residual support = 41.6: HA LYS+ 56 - QG1 VAL 61 3.85 +/- 0.19 99.814% * 98.6637% (0.98 2.96 41.65) = 99.999% kept HA1 GLY 66 - QG1 VAL 61 11.22 +/- 0.67 0.169% * 0.6793% (1.00 0.02 0.02) = 0.001% HA LYS+ 80 - QG1 VAL 61 16.50 +/- 0.42 0.017% * 0.6570% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2627 (6.50, 0.79, 63.88 ppm): 1 chemical-shift based assignment, quality = 0.565, support = 1.5, residual support = 6.0: HD22 ASN 29 - QG2 VAL 61 3.06 +/- 0.72 100.000% *100.0000% (0.56 1.50 6.00) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2628 (6.92, 0.79, 63.88 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.39, residual support = 27.2: QD PHE 62 - QG2 VAL 61 3.78 +/- 0.10 100.000% *100.0000% (0.49 3.39 27.19) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2629 (7.03, 0.79, 63.88 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 2.0, residual support = 12.0: QE PHE 32 - QG2 VAL 61 2.64 +/- 0.52 99.975% * 97.6951% (0.94 2.00 12.00) = 100.000% kept HE3 TRP 67 - QG2 VAL 61 11.50 +/- 0.32 0.024% * 0.3188% (0.31 0.02 0.02) = 0.000% HZ2 TRP 50 - QG2 VAL 61 19.87 +/- 0.21 0.001% * 0.9534% (0.92 0.02 0.02) = 0.000% HD2 HIS 99 - QG2 VAL 61 25.11 +/- 1.03 0.000% * 1.0328% (1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2630 (7.31, 0.79, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 1.5, residual support = 6.0: HD21 ASN 29 - QG2 VAL 61 3.05 +/- 0.61 99.990% * 94.3967% (0.15 1.50 6.00) = 99.999% kept HE21 GLN 83 - QG2 VAL 61 15.61 +/- 0.92 0.010% * 5.6033% (0.69 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2631 (7.53, 0.79, 63.88 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 2.0, residual support = 12.0: QD PHE 32 - QG2 VAL 61 2.82 +/- 0.23 98.247% * 98.8344% (0.76 2.00 12.00) = 99.996% kept HN ASN 29 - QG2 VAL 61 5.82 +/- 0.32 1.751% * 0.2265% (0.17 0.02 6.00) = 0.004% HN LYS+ 80 - QG2 VAL 61 18.29 +/- 0.53 0.002% * 0.9391% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2632 (8.88, 0.79, 63.88 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 3.83, residual support = 27.2: HN PHE 62 - QG2 VAL 61 3.04 +/- 0.19 98.537% * 99.3551% (0.94 3.83 27.19) = 99.997% kept HN LEU 63 - QG2 VAL 61 6.17 +/- 0.12 1.461% * 0.1870% (0.34 0.02 0.02) = 0.003% HN GLY 79 - QG2 VAL 61 17.92 +/- 0.52 0.003% * 0.4579% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2633 (9.37, 0.79, 63.88 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 4.89, residual support = 73.5: HN VAL 61 - QG2 VAL 61 3.58 +/- 0.12 99.952% * 99.5321% (0.87 4.89 73.52) = 100.000% kept HN GLY 66 - QG2 VAL 61 12.85 +/- 0.13 0.048% * 0.4679% (1.00 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2634 (9.28, 0.79, 63.88 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 9.09, residual support = 28.6: HN LYS+ 55 - QG2 VAL 61 4.02 +/- 0.08 99.814% * 99.1529% (0.45 9.09 28.64) = 100.000% kept HN LEU 43 - QG2 VAL 61 14.20 +/- 0.22 0.052% * 0.4826% (0.99 0.02 0.02) = 0.000% HN GLN 83 - QG2 VAL 61 14.18 +/- 0.34 0.053% * 0.2561% (0.52 0.02 0.02) = 0.000% HN ARG+ 90 - QG2 VAL 61 13.19 +/- 0.38 0.081% * 0.1084% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2635 (5.26, 0.72, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.11, residual support = 27.2: HA PHE 62 - QG1 VAL 61 3.06 +/- 0.08 99.759% * 98.7175% (1.00 4.11 27.19) = 99.999% kept HA VAL 52 - QG1 VAL 61 9.71 +/- 0.41 0.105% * 0.3848% (0.80 0.02 0.02) = 0.000% HA THR 39 - QG1 VAL 61 11.02 +/- 0.39 0.048% * 0.3490% (0.72 0.02 0.02) = 0.000% HA ARG+ 90 - QG1 VAL 61 10.47 +/- 0.39 0.066% * 0.1639% (0.34 0.02 0.02) = 0.000% HA TYR 93 - QG1 VAL 61 12.55 +/- 0.22 0.021% * 0.3848% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2636 (6.92, 0.72, 23.42 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 4.06, residual support = 27.2: QD PHE 62 - QG1 VAL 61 3.73 +/- 0.12 100.000% *100.0000% (0.49 4.06 27.19) = 100.000% kept Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2637 (7.04, 0.72, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 2.0, residual support = 12.0: QE PHE 32 - QG1 VAL 61 1.90 +/- 0.38 99.993% * 98.1644% (0.87 2.00 12.00) = 100.000% kept HN LYS+ 17 - QG1 VAL 61 10.99 +/- 0.39 0.006% * 0.5508% (0.49 0.02 0.02) = 0.000% HZ2 TRP 50 - QG1 VAL 61 17.78 +/- 0.33 0.000% * 0.5074% (0.45 0.02 0.02) = 0.000% HD2 HIS 99 - QG1 VAL 61 22.64 +/- 1.00 0.000% * 0.7774% (0.69 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2638 (7.54, 0.72, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 2.0, residual support = 12.0: QD PHE 32 - QG1 VAL 61 3.50 +/- 0.34 96.862% * 98.6812% (0.94 2.00 12.00) = 99.988% kept HN ASN 29 - QG1 VAL 61 6.29 +/- 0.35 3.125% * 0.3558% (0.34 0.02 6.00) = 0.012% HN LYS+ 80 - QG1 VAL 61 15.80 +/- 0.49 0.013% * 0.9630% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2639 (8.88, 0.72, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 4.38, residual support = 27.2: HN PHE 62 - QG1 VAL 61 2.20 +/- 0.18 97.127% * 99.4352% (0.94 4.38 27.19) = 99.995% kept HN LEU 63 - QG1 VAL 61 3.98 +/- 0.16 2.872% * 0.1638% (0.34 0.02 0.02) = 0.005% HN GLY 79 - QG1 VAL 61 15.50 +/- 0.49 0.001% * 0.4010% (0.83 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2640 (9.29, 0.72, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 6.21, residual support = 28.6: HN LYS+ 55 - QG1 VAL 61 3.44 +/- 0.42 99.874% * 98.3813% (0.25 6.21 28.64) = 99.999% kept HN LEU 43 - QG1 VAL 61 12.38 +/- 0.29 0.054% * 1.2264% (0.96 0.02 0.02) = 0.001% HN GLN 83 - QG1 VAL 61 11.87 +/- 0.30 0.072% * 0.3922% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2641 (9.38, 0.72, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 5.33, residual support = 73.5: HN VAL 61 - QG1 VAL 61 3.32 +/- 0.13 99.824% * 99.1067% (0.37 5.33 73.52) = 99.999% kept HN GLY 66 - QG1 VAL 61 11.16 +/- 0.32 0.075% * 0.7197% (0.72 0.02 0.02) = 0.001% HN GLU- 68 - QG1 VAL 61 10.64 +/- 0.38 0.101% * 0.1736% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.35, 1.75, 33.02 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 1.4, residual support = 9.78: HN ILE 24 - HB VAL 61 3.26 +/- 0.39 99.979% * 97.3371% (0.88 1.40 9.78) = 100.000% kept HN LYS+ 20 - HB VAL 61 13.91 +/- 0.41 0.019% * 1.5369% (0.97 0.02 0.02) = 0.000% HN GLY 5 - HB VAL 61 19.94 +/- 1.59 0.003% * 1.1260% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2643 (9.37, 1.75, 33.02 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 4.26, residual support = 73.5: O HN VAL 61 - HB VAL 61 2.51 +/- 0.07 99.998% * 99.4632% (0.85 4.26 73.52) = 100.000% kept HN GLY 66 - HB VAL 61 15.71 +/- 0.39 0.002% * 0.5368% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2644 (6.88, 2.51, 43.40 ppm): 2 chemical-shift based assignments, quality = 0.634, support = 2.64, residual support = 23.8: O QD PHE 62 - QB PHE 62 2.15 +/- 0.00 99.999% * 99.8259% (0.63 2.64 23.75) = 100.000% kept QD PHE 62 - HB3 ASP- 41 16.02 +/- 0.42 0.001% * 0.1741% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2645 (8.90, 2.51, 43.40 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 5.3, residual support = 20.4: HN LEU 63 - QB PHE 62 3.15 +/- 0.13 40.690% * 99.3041% (0.96 5.31 20.44) = 99.845% kept O HN PHE 62 - QB PHE 62 2.96 +/- 0.13 58.930% * 0.1061% (0.27 0.02 23.75) = 0.155% HN VAL 65 - QB PHE 62 7.09 +/- 0.49 0.334% * 0.0755% (0.19 0.02 0.02) = 0.001% HN GLU- 16 - QB PHE 62 10.77 +/- 0.51 0.027% * 0.2469% (0.63 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASP- 41 13.95 +/- 0.38 0.005% * 0.0863% (0.22 0.02 0.02) = 0.000% HN GLY 79 - QB PHE 62 15.76 +/- 0.49 0.003% * 0.0668% (0.17 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 41 13.41 +/- 0.55 0.007% * 0.0174% (0.04 0.02 0.02) = 0.000% HN PHE 62 - HB3 ASP- 41 15.77 +/- 0.34 0.003% * 0.0245% (0.06 0.02 0.02) = 0.000% HN GLU- 16 - HB3 ASP- 41 22.39 +/- 0.42 0.000% * 0.0569% (0.15 0.02 0.02) = 0.000% HN GLY 79 - HB3 ASP- 41 22.69 +/- 0.40 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2646 (6.89, 5.26, 55.51 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 3.07, residual support = 23.8: QD PHE 62 - HA PHE 62 3.44 +/- 0.07 99.988% * 99.8628% (0.85 3.07 23.75) = 100.000% kept QD PHE 62 - HA ARG+ 90 15.62 +/- 0.42 0.012% * 0.1372% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2647 (8.90, 5.26, 55.51 ppm): 10 chemical-shift based assignments, quality = 0.96, support = 3.78, residual support = 20.4: O HN LEU 63 - HA PHE 62 2.24 +/- 0.04 82.527% * 99.0494% (0.96 3.78 20.44) = 99.968% kept O HN PHE 62 - HA PHE 62 2.91 +/- 0.01 17.448% * 0.1487% (0.27 0.02 23.75) = 0.032% HN VAL 65 - HA PHE 62 9.17 +/- 0.33 0.018% * 0.1058% (0.19 0.02 0.02) = 0.000% HN GLU- 16 - HA PHE 62 12.09 +/- 0.55 0.003% * 0.3459% (0.63 0.02 0.02) = 0.000% HN LEU 63 - HA ARG+ 90 14.76 +/- 0.42 0.001% * 0.1104% (0.20 0.02 0.02) = 0.000% HN GLY 79 - HA PHE 62 16.56 +/- 0.56 0.001% * 0.0937% (0.17 0.02 0.02) = 0.000% HN PHE 62 - HA ARG+ 90 14.82 +/- 0.41 0.001% * 0.0313% (0.06 0.02 0.02) = 0.000% HN VAL 65 - HA ARG+ 90 17.19 +/- 0.37 0.000% * 0.0223% (0.04 0.02 0.02) = 0.000% HN GLU- 16 - HA ARG+ 90 24.77 +/- 0.49 0.000% * 0.0728% (0.13 0.02 0.02) = 0.000% HN GLY 79 - HA ARG+ 90 24.76 +/- 0.36 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2648 (1.71, 2.51, 43.40 ppm): 18 chemical-shift based assignments, quality = 0.755, support = 0.0154, residual support = 8.83: HB2 GLU- 23 - QB PHE 62 4.82 +/- 0.42 60.032% * 15.8411% (0.98 0.02 11.44) = 77.221% kept QD LYS+ 60 - QB PHE 62 6.38 +/- 1.24 18.057% * 9.6295% (0.59 0.02 0.02) = 14.120% HD3 LYS+ 55 - QB PHE 62 6.07 +/- 0.53 18.709% * 4.9002% (0.30 0.02 15.41) = 7.445% HG LEU 26 - QB PHE 62 10.59 +/- 0.90 0.603% * 10.9056% (0.67 0.02 0.02) = 0.534% HB ILE 14 - QB PHE 62 9.29 +/- 0.58 1.268% * 2.7804% (0.17 0.02 0.02) = 0.286% QB GLU- 30 - QB PHE 62 14.39 +/- 0.23 0.086% * 13.7716% (0.85 0.02 0.02) = 0.096% HB3 PRO 25 - QB PHE 62 11.71 +/- 0.37 0.293% * 3.5346% (0.22 0.02 0.02) = 0.084% HG12 ILE 38 - HB3 ASP- 41 11.64 +/- 0.86 0.342% * 2.5155% (0.16 0.02 0.02) = 0.070% HG12 ILE 38 - QB PHE 62 15.41 +/- 0.57 0.059% * 10.9056% (0.67 0.02 0.02) = 0.052% HB2 ARG+ 48 - HB3 ASP- 41 11.78 +/- 0.66 0.304% * 2.0733% (0.13 0.02 0.02) = 0.051% QB GLU- 30 - HB3 ASP- 41 16.01 +/- 0.51 0.046% * 3.1766% (0.20 0.02 0.02) = 0.012% HD3 LYS+ 55 - HB3 ASP- 41 13.78 +/- 0.54 0.119% * 1.1303% (0.07 0.02 0.02) = 0.011% HB2 GLU- 23 - HB3 ASP- 41 18.56 +/- 0.36 0.019% * 3.6539% (0.23 0.02 0.02) = 0.006% HB2 ARG+ 48 - QB PHE 62 21.83 +/- 0.34 0.007% * 8.9885% (0.55 0.02 0.02) = 0.005% QD LYS+ 60 - HB3 ASP- 41 19.32 +/- 1.46 0.016% * 2.2212% (0.14 0.02 0.02) = 0.003% HG LEU 26 - HB3 ASP- 41 20.99 +/- 0.99 0.010% * 2.5155% (0.16 0.02 0.02) = 0.002% HB3 PRO 25 - HB3 ASP- 41 19.00 +/- 0.51 0.017% * 0.8153% (0.05 0.02 0.02) = 0.001% HB ILE 14 - HB3 ASP- 41 20.17 +/- 0.86 0.012% * 0.6413% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.96, 2.51, 43.40 ppm): 20 chemical-shift based assignments, quality = 0.633, support = 2.55, residual support = 7.3: T QG2 THR 64 - QB PHE 62 4.06 +/- 0.24 66.677% * 93.3502% (0.63 2.55 7.31) = 99.899% kept QG2 VAL 52 - HB3 ASP- 41 4.88 +/- 0.38 23.938% * 0.0980% (0.08 0.02 0.02) = 0.038% T HG3 LYS+ 56 - QB PHE 62 7.35 +/- 0.77 2.243% * 0.8222% (0.71 0.02 0.02) = 0.030% QG2 ILE 14 - QB PHE 62 8.23 +/- 0.67 1.103% * 0.8653% (0.75 0.02 0.02) = 0.015% T QG1 VAL 40 - HB3 ASP- 41 6.71 +/- 0.24 3.428% * 0.0980% (0.08 0.02 33.10) = 0.005% QG2 VAL 52 - QB PHE 62 8.86 +/- 0.29 0.631% * 0.4250% (0.37 0.02 0.02) = 0.004% T QG1 VAL 40 - QB PHE 62 9.12 +/- 0.28 0.527% * 0.4250% (0.37 0.02 0.02) = 0.004% T QD2 LEU 82 - QB PHE 62 10.75 +/- 0.33 0.200% * 0.6868% (0.59 0.02 0.02) = 0.002% QG2 ILE 85 - HB3 ASP- 41 11.10 +/- 0.50 0.172% * 0.2342% (0.20 0.02 0.02) = 0.001% QG2 THR 64 - HB3 ASP- 41 11.00 +/- 0.32 0.171% * 0.1690% (0.15 0.02 0.02) = 0.000% QD1 ILE 38 - HB3 ASP- 41 9.63 +/- 0.81 0.426% * 0.0581% (0.05 0.02 0.02) = 0.000% HG LEU 76 - QB PHE 62 13.86 +/- 0.87 0.046% * 0.4250% (0.37 0.02 0.02) = 0.000% T QD2 LEU 82 - HB3 ASP- 41 11.85 +/- 0.47 0.111% * 0.1584% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 ASP- 41 10.75 +/- 0.61 0.211% * 0.0806% (0.07 0.02 0.02) = 0.000% QG2 ILE 85 - QB PHE 62 16.66 +/- 0.40 0.015% * 1.0155% (0.88 0.02 0.02) = 0.000% QD1 ILE 38 - QB PHE 62 13.95 +/- 0.52 0.041% * 0.2521% (0.22 0.02 0.02) = 0.000% HG LEU 76 - HB3 ASP- 41 14.47 +/- 0.40 0.033% * 0.0980% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HB3 ASP- 41 16.41 +/- 0.93 0.016% * 0.1896% (0.16 0.02 0.02) = 0.000% QG2 ILE 14 - HB3 ASP- 41 18.41 +/- 0.57 0.008% * 0.1996% (0.17 0.02 0.02) = 0.000% HB3 ARG+ 48 - QB PHE 62 20.50 +/- 0.47 0.004% * 0.3495% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2650 (3.52, 5.26, 55.51 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 4.0, residual support = 11.4: T HA GLU- 23 - HA PHE 62 2.56 +/- 0.22 99.951% * 97.2825% (0.85 4.00 11.44) = 100.000% kept QB SER 15 - HA PHE 62 13.18 +/- 0.30 0.006% * 0.5497% (0.96 0.02 0.02) = 0.000% QB SER 49 - HA ARG+ 90 11.12 +/- 0.37 0.017% * 0.1157% (0.20 0.02 0.02) = 0.000% HD3 PRO 37 - HA ARG+ 90 11.19 +/- 0.31 0.017% * 0.1117% (0.20 0.02 0.02) = 0.000% HA LEU 76 - HA PHE 62 15.30 +/- 0.46 0.003% * 0.5305% (0.93 0.02 0.02) = 0.000% HD3 PRO 37 - HA PHE 62 15.96 +/- 0.33 0.002% * 0.5305% (0.93 0.02 0.02) = 0.000% QB SER 49 - HA PHE 62 17.07 +/- 0.29 0.001% * 0.5497% (0.96 0.02 0.02) = 0.000% T HA GLU- 23 - HA ARG+ 90 15.70 +/- 0.39 0.002% * 0.1024% (0.18 0.02 0.02) = 0.000% HA LEU 76 - HA ARG+ 90 20.91 +/- 0.38 0.000% * 0.1117% (0.20 0.02 0.02) = 0.000% QB SER 15 - HA ARG+ 90 23.56 +/- 0.38 0.000% * 0.1157% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2651 (1.78, 5.26, 55.51 ppm): 16 chemical-shift based assignments, quality = 0.725, support = 0.0151, residual support = 0.0151: HB3 LYS+ 17 - HA PHE 62 6.94 +/- 1.04 61.678% * 15.8507% (0.96 0.02 0.02) = 75.489% kept HD2 LYS+ 55 - HA PHE 62 9.07 +/- 0.43 12.266% * 11.7425% (0.71 0.02 15.41) = 11.122% HB3 LYS+ 20 - HA PHE 62 10.75 +/- 0.59 4.956% * 9.1552% (0.55 0.02 0.02) = 3.503% HG2 ARG+ 53 - HA PHE 62 11.40 +/- 0.72 3.713% * 9.8082% (0.59 0.02 0.02) = 2.812% HG3 ARG+ 53 - HA PHE 62 11.82 +/- 0.60 2.786% * 9.8082% (0.59 0.02 0.02) = 2.110% HG LEU 82 - HA PHE 62 12.50 +/- 0.40 1.862% * 12.9487% (0.78 0.02 0.02) = 1.861% HG LEU 42 - HA PHE 62 12.82 +/- 1.00 1.626% * 10.4611% (0.63 0.02 0.02) = 1.313% HG2 ARG+ 53 - HA ARG+ 90 11.18 +/- 1.12 4.144% * 2.0652% (0.13 0.02 0.02) = 0.661% HG LEU 42 - HA ARG+ 90 11.44 +/- 0.50 3.177% * 2.2026% (0.13 0.02 0.02) = 0.540% HG3 ARG+ 53 - HA ARG+ 90 12.25 +/- 0.69 2.078% * 2.0652% (0.13 0.02 0.02) = 0.331% HD2 LYS+ 55 - HA ARG+ 90 15.38 +/- 0.54 0.520% * 2.4725% (0.15 0.02 0.02) = 0.099% HB ILE 95 - HA PHE 62 17.80 +/- 0.37 0.224% * 2.8320% (0.17 0.02 0.02) = 0.049% HG LEU 82 - HA ARG+ 90 17.68 +/- 0.38 0.229% * 2.7264% (0.17 0.02 0.02) = 0.048% HB ILE 95 - HA ARG+ 90 15.15 +/- 0.27 0.584% * 0.5963% (0.04 0.02 0.02) = 0.027% HB3 LYS+ 17 - HA ARG+ 90 20.44 +/- 1.42 0.089% * 3.3375% (0.20 0.02 0.02) = 0.023% HB3 LYS+ 20 - HA ARG+ 90 21.48 +/- 0.53 0.068% * 1.9277% (0.12 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 20 structures by 1.44 A, eliminated. Peak unassigned. Peak 2653 (1.27, 1.44, 40.44 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 4.31, residual support = 163.9: O HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.963% * 98.7400% (0.83 4.31 163.93) = 100.000% kept QD1 LEU 82 - HB2 LEU 63 6.75 +/- 0.28 0.032% * 0.5482% (0.99 0.02 0.02) = 0.000% QG2 THR 51 - HB2 LEU 63 9.38 +/- 0.36 0.004% * 0.2057% (0.37 0.02 0.02) = 0.000% HD2 LYS+ 56 - HB2 LEU 63 11.97 +/- 0.90 0.001% * 0.5061% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2654 (0.55, 1.44, 40.44 ppm): 3 chemical-shift based assignments, quality = 0.828, support = 5.93, residual support = 163.9: O QD2 LEU 63 - HB2 LEU 63 2.86 +/- 0.26 95.804% * 99.6279% (0.83 5.93 163.93) = 99.989% kept QD2 LEU 22 - HB2 LEU 63 5.07 +/- 0.31 4.189% * 0.2602% (0.64 0.02 47.57) = 0.011% QG2 ILE 95 - HB2 LEU 63 14.31 +/- 0.27 0.007% * 0.1118% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2655 (0.32, 1.44, 40.44 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 5.27, residual support = 163.9: O QD1 LEU 63 - HB2 LEU 63 2.23 +/- 0.20 96.316% * 99.1330% (0.98 5.27 163.93) = 99.989% kept QD1 ILE 24 - HB2 LEU 63 4.07 +/- 0.21 3.333% * 0.2757% (0.72 0.02 7.25) = 0.010% QG1 VAL 71 - HB2 LEU 63 5.79 +/- 0.22 0.349% * 0.3763% (0.98 0.02 0.02) = 0.001% QG1 VAL 7 - HB2 LEU 63 13.50 +/- 0.62 0.002% * 0.2150% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2656 (-0.47, 0.32, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.645, support = 3.23, residual support = 47.6: HB3 LEU 22 - QD1 LEU 63 2.44 +/- 0.32 100.000% *100.0000% (0.65 3.23 47.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2657 (0.56, 0.32, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 6.58, residual support = 163.9: O T QD2 LEU 63 - QD1 LEU 63 2.07 +/- 0.05 98.497% * 99.6726% (0.92 6.58 163.93) = 99.995% kept T QD2 LEU 22 - QD1 LEU 63 4.23 +/- 0.29 1.503% * 0.3274% (1.00 0.02 47.57) = 0.005% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.32, 0.32, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 5.18, residual support = 163.9: O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.02 99.957% * 98.8698% (0.89 5.18 163.93) = 100.000% kept T HG12 ILE 14 - QD1 LEU 63 10.84 +/- 0.82 0.006% * 0.4221% (0.99 0.02 0.02) = 0.000% QB ALA 34 - QD1 LEU 63 10.07 +/- 0.26 0.009% * 0.2925% (0.69 0.02 0.02) = 0.000% T QG LYS+ 60 - QD1 LEU 63 10.64 +/- 0.41 0.006% * 0.3410% (0.80 0.02 0.02) = 0.000% QG LYS+ 55 - QD1 LEU 63 8.55 +/- 0.17 0.022% * 0.0746% (0.17 0.02 13.64) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.77, 0.32, 26.01 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 42 - QD1 LEU 63 4.87 +/- 0.76 69.767% * 2.5247% (0.15 0.02 0.02) = 32.477% HG3 ARG+ 53 - QD1 LEU 63 7.40 +/- 0.21 6.528% * 16.3630% (1.00 0.02 1.47) = 19.694% HG LEU 82 - QD1 LEU 63 7.99 +/- 0.30 4.070% * 15.4788% (0.94 0.02 0.02) = 11.616% HB3 LYS+ 20 - QD1 LEU 63 8.41 +/- 0.45 3.224% * 16.3267% (1.00 0.02 0.02) = 9.706% HB3 LYS+ 17 - QD1 LEU 63 8.06 +/- 1.11 4.823% * 7.9647% (0.49 0.02 0.02) = 7.082% HD2 LYS+ 55 - QD1 LEU 63 8.84 +/- 0.51 2.345% * 16.0390% (0.98 0.02 13.64) = 6.935% HB2 LYS+ 55 - QD1 LEU 63 7.81 +/- 0.31 4.992% * 6.7270% (0.41 0.02 13.64) = 6.191% HB VAL 61 - QD1 LEU 63 8.26 +/- 0.45 3.491% * 7.3361% (0.45 0.02 0.02) = 4.721% HB ILE 95 - QD1 LEU 63 10.63 +/- 0.27 0.761% * 11.2399% (0.69 0.02 0.02) = 1.578% Peak unassigned. Peak 2660 (1.99, 0.32, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 2.29, residual support = 55.9: HG3 MET 54 - QD1 LEU 63 4.57 +/- 0.48 82.080% * 94.9900% (0.41 2.30 55.98) = 99.799% kept HB2 LYS+ 20 - QD1 LEU 63 7.79 +/- 0.62 4.041% * 1.9703% (0.98 0.02 0.02) = 0.102% HB2 ARG+ 53 - QD1 LEU 63 6.63 +/- 0.12 9.725% * 0.4475% (0.22 0.02 1.47) = 0.056% HB VAL 65 - QD1 LEU 63 7.91 +/- 0.33 3.496% * 0.9012% (0.45 0.02 0.02) = 0.040% HB3 GLN 83 - QD1 LEU 63 10.42 +/- 0.27 0.639% * 0.3102% (0.15 0.02 0.02) = 0.003% HB3 MET 1 - QD1 LEU 63 20.29 +/- 2.18 0.018% * 1.3808% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2661 (5.00, 0.32, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 6.29, residual support = 163.9: HA LEU 63 - QD1 LEU 63 3.68 +/- 0.07 97.978% * 99.6320% (0.94 6.29 163.93) = 99.997% kept HA VAL 94 - QD1 LEU 63 7.18 +/- 0.21 1.822% * 0.1378% (0.41 0.02 0.02) = 0.003% HA PHE 9 - QD1 LEU 63 10.36 +/- 0.27 0.199% * 0.2302% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2662 (5.29, 0.32, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.34, support = 3.4, residual support = 34.1: HA VAL 52 - QD1 LEU 63 4.92 +/- 0.21 93.313% * 99.4155% (0.34 3.40 34.15) = 99.958% kept HA TYR 93 - QD1 LEU 63 7.70 +/- 0.23 6.687% * 0.5845% (0.34 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2663 (1.04, 1.28, 40.44 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 3.24, residual support = 34.1: QG1 VAL 52 - HB3 LEU 63 4.13 +/- 0.17 99.542% * 95.4710% (0.24 3.24 34.15) = 99.989% kept HG2 LYS+ 56 - HB3 LEU 63 10.62 +/- 1.08 0.426% * 2.3450% (0.97 0.02 0.02) = 0.011% HG13 ILE 85 - HB3 LEU 63 15.94 +/- 0.79 0.032% * 2.1840% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2664 (0.56, 1.28, 40.44 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 6.54, residual support = 163.9: O T QD2 LEU 63 - HB3 LEU 63 2.95 +/- 0.28 90.071% * 99.6705% (0.90 6.54 163.93) = 99.964% kept T QD2 LEU 22 - HB3 LEU 63 4.40 +/- 0.23 9.929% * 0.3295% (0.98 0.02 47.57) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2665 (0.31, 1.28, 40.44 ppm): 4 chemical-shift based assignments, quality = 0.818, support = 5.95, residual support = 163.7: O QD1 LEU 63 - HB3 LEU 63 2.50 +/- 0.18 60.316% * 99.1554% (0.82 5.96 163.93) = 99.881% kept T QD1 ILE 24 - HB3 LEU 63 2.71 +/- 0.23 39.445% * 0.1787% (0.44 0.02 7.25) = 0.118% QG1 VAL 71 - HB3 LEU 63 6.47 +/- 0.35 0.235% * 0.3330% (0.82 0.02 0.02) = 0.001% QG1 VAL 7 - HB3 LEU 63 12.56 +/- 0.58 0.004% * 0.3330% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2666 (5.00, 1.28, 40.44 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 6.31, residual support = 163.9: O T HA LEU 63 - HB3 LEU 63 2.75 +/- 0.12 99.963% * 99.6336% (0.93 6.31 163.93) = 100.000% kept HA VAL 94 - HB3 LEU 63 10.82 +/- 0.27 0.028% * 0.1372% (0.40 0.02 0.02) = 0.000% HA PHE 9 - HB3 LEU 63 13.00 +/- 0.35 0.009% * 0.2292% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2667 (0.31, 1.33, 26.65 ppm): 12 chemical-shift based assignments, quality = 0.818, support = 5.17, residual support = 163.8: O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.02 65.852% * 98.3471% (0.82 5.18 163.93) = 99.893% kept T QD1 ILE 24 - HG LEU 63 2.99 +/- 1.25 33.999% * 0.2039% (0.44 0.02 7.25) = 0.107% QG1 VAL 71 - HG LEU 63 6.81 +/- 0.53 0.079% * 0.3799% (0.82 0.02 0.02) = 0.000% T QD1 ILE 24 - QG LYS+ 60 7.40 +/- 0.39 0.038% * 0.0560% (0.12 0.02 0.02) = 0.000% QG1 VAL 71 - HG12 ILE 14 9.00 +/- 0.57 0.012% * 0.0905% (0.20 0.02 0.02) = 0.000% QG1 VAL 7 - HG LEU 63 11.78 +/- 1.29 0.002% * 0.3799% (0.82 0.02 0.02) = 0.000% T QD1 LEU 63 - QG LYS+ 60 10.64 +/- 0.41 0.004% * 0.1043% (0.22 0.02 0.02) = 0.000% T QD1 LEU 63 - HG12 ILE 14 10.84 +/- 0.82 0.004% * 0.0905% (0.20 0.02 0.02) = 0.000% T QD1 ILE 24 - HG12 ILE 14 10.08 +/- 1.06 0.007% * 0.0486% (0.10 0.02 0.02) = 0.000% QG1 VAL 71 - QG LYS+ 60 13.07 +/- 0.52 0.001% * 0.1043% (0.22 0.02 0.02) = 0.000% QG1 VAL 7 - QG LYS+ 60 13.82 +/- 0.89 0.001% * 0.1043% (0.22 0.02 0.02) = 0.000% QG1 VAL 7 - HG12 ILE 14 18.15 +/- 1.14 0.000% * 0.0905% (0.20 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2668 (0.56, 1.33, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 5.81, residual support = 163.9: O QD2 LEU 63 - HG LEU 63 2.12 +/- 0.01 99.325% * 99.2665% (0.90 5.81 163.93) = 99.998% kept QD2 LEU 22 - HG LEU 63 5.52 +/- 0.60 0.400% * 0.3690% (0.98 0.02 47.57) = 0.001% QD2 LEU 22 - HG12 ILE 14 6.08 +/- 0.86 0.237% * 0.0879% (0.23 0.02 0.02) = 0.000% QD2 LEU 22 - QG LYS+ 60 8.53 +/- 0.70 0.027% * 0.1014% (0.27 0.02 0.02) = 0.000% QD2 LEU 63 - QG LYS+ 60 10.12 +/- 0.34 0.009% * 0.0938% (0.25 0.02 0.02) = 0.000% QD2 LEU 63 - HG12 ILE 14 12.47 +/- 0.86 0.003% * 0.0813% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2669 (1.06, 1.33, 26.65 ppm): 9 chemical-shift based assignments, quality = 0.785, support = 3.24, residual support = 34.1: QG1 VAL 52 - HG LEU 63 2.99 +/- 0.87 99.401% * 98.1290% (0.78 3.24 34.15) = 99.999% kept HG2 LYS+ 56 - HG LEU 63 10.63 +/- 1.59 0.213% * 0.3985% (0.52 0.02 0.02) = 0.001% HG2 LYS+ 56 - QG LYS+ 60 9.11 +/- 0.63 0.279% * 0.1094% (0.14 0.02 0.61) = 0.000% HG13 ILE 85 - HG LEU 63 15.27 +/- 0.93 0.015% * 0.6326% (0.82 0.02 0.02) = 0.000% QG1 VAL 52 - QG LYS+ 60 12.03 +/- 0.34 0.050% * 0.1666% (0.22 0.02 0.02) = 0.000% QG1 VAL 52 - HG12 ILE 14 12.87 +/- 0.71 0.033% * 0.1445% (0.19 0.02 0.02) = 0.000% HG13 ILE 85 - HG12 ILE 14 19.10 +/- 1.39 0.003% * 0.1507% (0.20 0.02 0.02) = 0.000% HG13 ILE 85 - QG LYS+ 60 20.04 +/- 1.21 0.002% * 0.1738% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 56 - HG12 ILE 14 18.99 +/- 1.37 0.004% * 0.0949% (0.12 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2670 (6.11, 0.32, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.174, support = 0.748, residual support = 1.49: HZ3 TRP 67 - QD1 LEU 63 4.61 +/- 0.31 90.581% * 97.7045% (0.17 0.75 1.49) = 99.756% kept QD PHE 9 - QD1 LEU 63 6.82 +/- 0.27 9.419% * 2.2955% (0.15 0.02 0.02) = 0.244% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2671 (6.58, 0.32, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 0.02, residual support = 0.02: QE TYR 45 - QD1 LEU 63 10.51 +/- 0.39 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 5.01 A, eliminated. Peak unassigned. Peak 2672 (6.75, 0.32, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 0.014, residual support = 0.014: HN ASN 74 - QD1 LEU 63 9.79 +/- 0.26 77.019% * 40.9347% (0.45 0.02 0.02) = 69.903% kept QE TYR 97 - QD1 LEU 63 12.00 +/- 0.24 22.981% * 59.0653% (0.65 0.02 0.02) = 30.097% Distance limit 5.50 A violated in 20 structures by 4.29 A, eliminated. Peak unassigned. Peak 2673 (7.00, 0.32, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 0.75, residual support = 1.49: HE3 TRP 67 - QD1 LEU 63 3.12 +/- 0.29 93.256% * 95.8224% (1.00 0.75 1.49) = 99.960% kept QE PHE 32 - QD1 LEU 63 5.07 +/- 0.35 6.579% * 0.5068% (0.20 0.02 0.02) = 0.037% HE ARG+ 90 - QD1 LEU 63 9.64 +/- 0.71 0.120% * 1.3474% (0.52 0.02 0.02) = 0.002% HZ2 TRP 50 - QD1 LEU 63 11.41 +/- 0.23 0.043% * 1.4499% (0.56 0.02 0.02) = 0.001% HD2 HIS 99 - QD1 LEU 63 18.40 +/- 1.04 0.002% * 0.8736% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2674 (8.07, 0.32, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.604, support = 5.01, residual support = 47.5: HN LEU 22 - QD1 LEU 63 3.95 +/- 0.23 84.746% * 98.1777% (0.61 5.01 47.57) = 99.882% kept HN MET 54 - QD1 LEU 63 5.35 +/- 0.26 15.040% * 0.6460% (1.00 0.02 55.98) = 0.117% HN ASP- 89 - QD1 LEU 63 12.97 +/- 0.50 0.075% * 0.4691% (0.72 0.02 0.02) = 0.000% HN ARG+ 48 - QD1 LEU 63 13.92 +/- 0.26 0.046% * 0.5794% (0.89 0.02 0.02) = 0.000% HN ASP- 87 - QD1 LEU 63 12.45 +/- 0.58 0.094% * 0.1278% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2675 (8.89, 0.32, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 6.54, residual support = 163.9: HN LEU 63 - QD1 LEU 63 4.26 +/- 0.09 94.784% * 99.6009% (0.89 6.54 163.93) = 99.992% kept HN PHE 62 - QD1 LEU 63 7.00 +/- 0.14 4.828% * 0.1395% (0.41 0.02 20.44) = 0.007% HN GLU- 16 - QD1 LEU 63 11.36 +/- 0.30 0.269% * 0.1652% (0.49 0.02 0.02) = 0.000% HN GLY 79 - QD1 LEU 63 13.03 +/- 0.36 0.118% * 0.0944% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2676 (8.89, 1.28, 40.44 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 6.53, residual support = 163.9: O HN LEU 63 - HB3 LEU 63 2.15 +/- 0.13 99.725% * 99.6003% (0.88 6.53 163.93) = 100.000% kept HN PHE 62 - HB3 LEU 63 5.84 +/- 0.09 0.271% * 0.1398% (0.40 0.02 20.44) = 0.000% HN GLU- 16 - HB3 LEU 63 12.20 +/- 0.45 0.003% * 0.1655% (0.48 0.02 0.02) = 0.000% HN GLY 79 - HB3 LEU 63 15.37 +/- 0.46 0.001% * 0.0945% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2677 (8.89, 1.44, 40.44 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 6.2, residual support = 163.9: O HN LEU 63 - HB2 LEU 63 2.98 +/- 0.23 99.225% * 99.2765% (0.64 6.20 163.93) = 99.997% kept HN PHE 62 - HB2 LEU 63 6.77 +/- 0.12 0.747% * 0.3399% (0.68 0.02 20.44) = 0.003% HN GLU- 16 - HB2 LEU 63 12.10 +/- 0.43 0.023% * 0.1234% (0.25 0.02 0.02) = 0.000% HN GLY 79 - HB2 LEU 63 15.56 +/- 0.50 0.005% * 0.2603% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2678 (-0.51, 1.44, 40.44 ppm): 1 chemical-shift based assignment, quality = 0.153, support = 4.31, residual support = 47.6: T HB3 LEU 22 - HB2 LEU 63 2.63 +/- 0.39 100.000% *100.0000% (0.15 4.31 47.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2679 (2.00, 0.56, 23.09 ppm): 14 chemical-shift based assignments, quality = 0.971, support = 8.22, residual support = 56.0: T HG3 MET 54 - QD2 LEU 63 2.58 +/- 0.45 76.147% * 97.8992% (0.97 8.22 55.98) = 99.958% kept T HB VAL 52 - QD2 LEU 63 3.74 +/- 0.79 19.771% * 0.1183% (0.48 0.02 34.15) = 0.031% T HB2 ARG+ 53 - QD2 LEU 63 4.43 +/- 0.19 3.246% * 0.2030% (0.83 0.02 1.47) = 0.009% HG2 PRO 33 - QD2 LEU 63 6.29 +/- 0.28 0.378% * 0.1572% (0.64 0.02 0.02) = 0.001% T HG3 MET 54 - QD2 LEU 22 7.12 +/- 0.60 0.222% * 0.2356% (0.96 0.02 0.02) = 0.001% HB2 LYS+ 20 - QD2 LEU 63 8.20 +/- 0.50 0.081% * 0.1572% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD2 LEU 22 9.14 +/- 0.63 0.055% * 0.1555% (0.63 0.02 0.45) = 0.000% T HB VAL 52 - QD2 LEU 22 8.57 +/- 0.55 0.058% * 0.1170% (0.48 0.02 0.02) = 0.000% T HB2 ARG+ 53 - QD2 LEU 22 11.20 +/- 0.19 0.012% * 0.2007% (0.82 0.02 0.02) = 0.000% HG2 PRO 33 - QD2 LEU 22 11.49 +/- 0.45 0.011% * 0.1555% (0.63 0.02 0.02) = 0.000% HB ILE 38 - QD2 LEU 63 10.80 +/- 0.41 0.016% * 0.0676% (0.28 0.02 0.02) = 0.000% T HB3 MET 1 - QD2 LEU 63 19.32 +/- 2.22 0.001% * 0.2345% (0.96 0.02 0.02) = 0.000% HB ILE 38 - QD2 LEU 22 16.31 +/- 0.58 0.001% * 0.0668% (0.27 0.02 0.02) = 0.000% T HB3 MET 1 - QD2 LEU 22 21.47 +/- 2.28 0.000% * 0.2319% (0.95 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2680 (2.54, 0.56, 23.09 ppm): 14 chemical-shift based assignments, quality = 0.244, support = 4.67, residual support = 20.2: QB PHE 62 - QD2 LEU 63 5.37 +/- 0.15 36.205% * 87.9649% (0.25 4.72 20.44) = 98.896% kept HB3 PHE 13 - QD2 LEU 22 5.97 +/- 1.50 28.373% * 0.4109% (0.27 0.02 0.02) = 0.362% HE2 LYS+ 56 - QD2 LEU 63 6.65 +/- 0.76 12.305% * 0.7274% (0.48 0.02 0.02) = 0.278% QB PHE 62 - QD2 LEU 22 6.31 +/- 0.43 15.162% * 0.3685% (0.24 0.02 7.10) = 0.174% HB3 ASP- 41 - QD2 LEU 63 7.75 +/- 0.31 4.186% * 1.2964% (0.86 0.02 0.02) = 0.168% HB3 TYR 81 - QD2 LEU 22 8.61 +/- 0.44 2.017% * 1.1295% (0.75 0.02 0.02) = 0.071% HB3 ASN 75 - QD2 LEU 22 10.84 +/- 0.68 0.580% * 1.1295% (0.75 0.02 0.02) = 0.020% HE2 LYS+ 56 - QD2 LEU 22 11.28 +/- 0.85 0.468% * 0.7194% (0.48 0.02 0.02) = 0.010% HB3 ASP- 41 - QD2 LEU 22 12.32 +/- 0.50 0.261% * 1.2820% (0.85 0.02 0.02) = 0.010% HB3 TYR 81 - QD2 LEU 63 14.52 +/- 0.29 0.091% * 1.1421% (0.76 0.02 0.02) = 0.003% HB3 PHE 13 - QD2 LEU 63 12.02 +/- 1.28 0.244% * 0.4155% (0.28 0.02 0.02) = 0.003% HB3 ASN 75 - QD2 LEU 63 14.84 +/- 0.35 0.082% * 1.1421% (0.76 0.02 0.02) = 0.003% HG3 MET 1 - QD2 LEU 63 20.22 +/- 2.46 0.017% * 1.1421% (0.76 0.02 0.02) = 0.001% HG3 MET 1 - QD2 LEU 22 22.51 +/- 2.52 0.009% * 1.1295% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 2681 (0.32, 0.56, 23.09 ppm): 8 chemical-shift based assignments, quality = 0.971, support = 6.58, residual support = 163.9: O T QD1 LEU 63 - QD2 LEU 63 2.07 +/- 0.05 84.026% * 98.3261% (0.97 6.58 163.93) = 99.957% kept QD1 ILE 24 - QD2 LEU 63 3.01 +/- 0.26 10.319% * 0.2094% (0.68 0.02 7.25) = 0.026% QD1 ILE 24 - QD2 LEU 22 3.84 +/- 0.54 3.394% * 0.2071% (0.67 0.02 2.86) = 0.009% T QD1 LEU 63 - QD2 LEU 22 4.23 +/- 0.29 1.254% * 0.2955% (0.96 0.02 47.57) = 0.004% QG1 VAL 71 - QD2 LEU 22 4.66 +/- 0.57 0.912% * 0.2955% (0.96 0.02 0.02) = 0.003% QG1 VAL 71 - QD2 LEU 63 6.59 +/- 0.20 0.082% * 0.2988% (0.97 0.02 0.02) = 0.000% QG1 VAL 7 - QD2 LEU 63 9.68 +/- 0.56 0.008% * 0.1849% (0.60 0.02 0.02) = 0.000% QG1 VAL 7 - QD2 LEU 22 10.84 +/- 0.62 0.004% * 0.1828% (0.59 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2682 (-0.06, 0.56, 23.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2683 (-0.23, 0.56, 23.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2684 (-0.46, 0.56, 23.09 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 6.25, residual support = 230.6: O T HB3 LEU 22 - QD2 LEU 22 3.17 +/- 0.07 83.693% * 99.6779% (0.40 6.26 230.76) = 99.937% kept T HB3 LEU 22 - QD2 LEU 63 4.22 +/- 0.31 16.307% * 0.3221% (0.41 0.02 47.57) = 0.063% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2685 (-0.76, 0.56, 23.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2686 (5.00, 0.56, 23.09 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 6.88, residual support = 163.9: T HA LEU 63 - QD2 LEU 63 1.79 +/- 0.07 99.922% * 99.1363% (0.86 6.88 163.93) = 100.000% kept T HA LEU 63 - QD2 LEU 22 6.57 +/- 0.20 0.043% * 0.2852% (0.85 0.02 47.57) = 0.000% HA VAL 94 - QD2 LEU 22 7.50 +/- 0.49 0.021% * 0.1015% (0.30 0.02 0.02) = 0.000% HA PHE 9 - QD2 LEU 22 8.72 +/- 0.49 0.008% * 0.1861% (0.55 0.02 0.02) = 0.000% HA VAL 94 - QD2 LEU 63 9.43 +/- 0.18 0.005% * 0.1026% (0.31 0.02 0.02) = 0.000% HA PHE 9 - QD2 LEU 63 11.62 +/- 0.33 0.001% * 0.1882% (0.56 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2687 (5.40, 0.56, 23.09 ppm): 2 chemical-shift based assignments, quality = 0.338, support = 7.36, residual support = 56.0: T HA MET 54 - QD2 LEU 63 2.09 +/- 0.25 99.961% * 99.7319% (0.34 7.36 55.98) = 100.000% kept T HA MET 54 - QD2 LEU 22 8.03 +/- 0.21 0.039% * 0.2681% (0.33 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2688 (9.26, 0.56, 23.09 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 10.0, residual support = 13.6: HN LYS+ 55 - QD2 LEU 63 3.95 +/- 0.31 92.879% * 98.7687% (0.89 10.00 13.64) = 99.986% kept HN GLN 83 - QD2 LEU 22 6.86 +/- 0.44 3.915% * 0.2183% (0.99 0.02 0.02) = 0.009% HN LYS+ 55 - QD2 LEU 22 8.49 +/- 0.37 1.030% * 0.2183% (0.99 0.02 0.02) = 0.002% HN LEU 43 - QD2 LEU 63 8.38 +/- 0.24 1.144% * 0.0814% (0.37 0.02 0.02) = 0.001% HN GLN 83 - QD2 LEU 63 10.57 +/- 0.25 0.278% * 0.1975% (0.89 0.02 0.02) = 0.001% HN ARG+ 90 - QD2 LEU 63 10.88 +/- 0.34 0.226% * 0.1717% (0.78 0.02 0.02) = 0.000% HN LEU 43 - QD2 LEU 22 10.40 +/- 0.43 0.305% * 0.0900% (0.41 0.02 0.02) = 0.000% HN ARG+ 90 - QD2 LEU 22 15.05 +/- 0.47 0.033% * 0.1898% (0.86 0.02 0.02) = 0.000% HN GLY 58 - QD2 LEU 63 11.86 +/- 0.18 0.134% * 0.0305% (0.14 0.02 0.02) = 0.000% HN GLY 58 - QD2 LEU 22 13.97 +/- 0.62 0.056% * 0.0338% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2689 (8.77, 0.56, 23.09 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 5.61, residual support = 40.3: HN THR 64 - QD2 LEU 63 2.40 +/- 0.30 75.931% * 99.0579% (0.76 5.62 40.38) = 99.905% kept HN ARG+ 53 - QD2 LEU 63 3.10 +/- 0.47 23.986% * 0.2984% (0.64 0.02 1.47) = 0.095% HN THR 64 - QD2 LEU 22 7.99 +/- 0.22 0.062% * 0.3486% (0.75 0.02 3.35) = 0.000% HN ARG+ 53 - QD2 LEU 22 9.55 +/- 0.35 0.021% * 0.2951% (0.63 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2690 (8.87, 0.56, 23.09 ppm): 6 chemical-shift based assignments, quality = 0.196, support = 7.51, residual support = 163.4: HN LEU 63 - QD2 LEU 63 3.89 +/- 0.09 69.167% * 94.7825% (0.20 7.53 163.93) = 99.689% kept HN PHE 62 - QD2 LEU 63 5.31 +/- 0.14 10.814% * 1.2713% (0.99 0.02 20.44) = 0.209% HN LEU 63 - QD2 LEU 22 4.90 +/- 0.29 18.270% * 0.2488% (0.19 0.02 47.57) = 0.069% HN PHE 62 - QD2 LEU 22 7.73 +/- 0.47 1.201% * 1.2572% (0.98 0.02 7.10) = 0.023% HN GLY 79 - QD2 LEU 22 8.90 +/- 0.50 0.528% * 1.2133% (0.95 0.02 0.02) = 0.010% HN GLY 79 - QD2 LEU 63 15.34 +/- 0.35 0.019% * 1.2269% (0.96 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 2691 (1.71, 0.98, 23.42 ppm): 9 chemical-shift based assignments, quality = 0.277, support = 2.39, residual support = 33.9: HD3 LYS+ 55 - QG2 THR 64 2.17 +/- 0.56 99.820% * 87.3103% (0.28 2.39 33.93) = 99.996% kept HB2 GLU- 23 - QG2 THR 64 9.08 +/- 0.23 0.067% * 2.6097% (0.99 0.02 0.02) = 0.002% T QD LYS+ 60 - QG2 THR 64 9.67 +/- 0.92 0.057% * 1.4907% (0.56 0.02 0.02) = 0.001% T HG12 ILE 38 - QG2 THR 64 11.57 +/- 0.65 0.016% * 1.9120% (0.72 0.02 0.02) = 0.000% HG LEU 26 - QG2 THR 64 12.45 +/- 1.07 0.018% * 1.7033% (0.65 0.02 0.02) = 0.000% QB GLU- 30 - QG2 THR 64 13.56 +/- 0.30 0.005% * 2.1993% (0.83 0.02 0.02) = 0.000% HB ILE 14 - QG2 THR 64 12.51 +/- 0.57 0.010% * 0.5211% (0.20 0.02 0.02) = 0.000% HB3 PRO 25 - QG2 THR 64 13.47 +/- 0.23 0.006% * 0.6566% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 48 - QG2 THR 64 17.99 +/- 0.33 0.001% * 1.5970% (0.61 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2692 (2.49, 0.98, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 2.55, residual support = 7.3: T QB PHE 62 - QG2 THR 64 4.06 +/- 0.24 99.411% * 96.8188% (0.37 2.55 7.31) = 99.990% kept HG2 GLU- 68 - QG2 THR 64 10.58 +/- 0.43 0.360% * 1.9535% (0.96 0.02 0.02) = 0.007% T HB2 ARG+ 90 - QG2 THR 64 11.30 +/- 0.39 0.229% * 1.2277% (0.61 0.02 0.02) = 0.003% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2693 (3.84, 0.98, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 0.0157, residual support = 2.36: HB3 SER 21 - QG2 THR 64 5.90 +/- 0.38 94.241% * 8.6063% (0.22 0.02 3.00) = 78.668% kept HA GLU- 68 - QG2 THR 64 9.56 +/- 0.26 5.403% * 38.3146% (0.99 0.02 0.02) = 20.079% HA2 GLY 27 - QG2 THR 64 15.36 +/- 0.34 0.322% * 38.5708% (1.00 0.02 0.02) = 1.206% HA MET 101 - QG2 THR 64 22.39 +/- 0.70 0.033% * 14.5083% (0.37 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 16 structures by 0.46 A, eliminated. Peak unassigned. Peak 2694 (4.43, 0.98, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 3.59, residual support = 18.0: O HB THR 64 - QG2 THR 64 2.14 +/- 0.00 99.966% * 98.0763% (0.87 3.59 18.02) = 100.000% kept HA TRP 67 - QG2 THR 64 8.20 +/- 0.12 0.032% * 0.6243% (0.99 0.02 0.02) = 0.000% HA TYR 31 - QG2 THR 64 13.19 +/- 0.37 0.002% * 0.1571% (0.25 0.02 0.02) = 0.000% HA GLU- 6 - QG2 THR 64 18.78 +/- 0.48 0.000% * 0.5464% (0.87 0.02 0.02) = 0.000% HA1 GLY 98 - QG2 THR 64 23.94 +/- 0.22 0.000% * 0.5959% (0.94 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2695 (4.75, 0.98, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.41, support = 4.54, residual support = 18.0: O HA THR 64 - QG2 THR 64 2.56 +/- 0.03 91.691% * 97.9742% (0.41 4.54 18.02) = 99.913% kept HA LYS+ 55 - QG2 THR 64 3.89 +/- 0.29 8.272% * 0.9413% (0.89 0.02 33.93) = 0.087% HA ALA 34 - QG2 THR 64 9.59 +/- 0.50 0.036% * 0.2077% (0.20 0.02 0.02) = 0.000% HA ILE 85 - QG2 THR 64 16.38 +/- 0.54 0.001% * 0.8767% (0.83 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2696 (4.99, 0.98, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.36, residual support = 40.4: HA LEU 63 - QG2 THR 64 3.32 +/- 0.12 99.969% * 99.7020% (0.69 5.36 40.38) = 100.000% kept HA PHE 9 - QG2 THR 64 15.51 +/- 0.29 0.010% * 0.2032% (0.37 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 64 13.69 +/- 0.16 0.021% * 0.0948% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2698 (6.92, 0.98, 23.42 ppm): 1 chemical-shift based assignment, quality = 0.222, support = 1.27, residual support = 7.31: QD PHE 62 - QG2 THR 64 4.68 +/- 0.74 100.000% *100.0000% (0.22 1.27 7.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2699 (8.06, 0.98, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.05, residual support = 20.2: HN MET 54 - QG2 THR 64 3.73 +/- 0.24 91.109% * 98.4592% (0.99 3.05 20.22) = 99.966% kept HN LEU 22 - QG2 THR 64 5.58 +/- 0.18 8.860% * 0.3423% (0.52 0.02 3.35) = 0.034% HN ASP- 89 - QG2 THR 64 16.30 +/- 0.64 0.014% * 0.4209% (0.65 0.02 0.02) = 0.000% HN ARG+ 48 - QG2 THR 64 18.49 +/- 0.22 0.006% * 0.6154% (0.94 0.02 0.02) = 0.000% HN ASP- 87 - QG2 THR 64 16.96 +/- 0.71 0.011% * 0.1622% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2700 (8.79, 0.98, 23.42 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 0.536, residual support = 2.72: HN ARG+ 53 - QG2 THR 64 4.01 +/- 0.14 99.950% * 99.0866% (0.80 0.54 2.72) = 100.000% kept HN PHE 84 - QG2 THR 64 14.27 +/- 0.34 0.050% * 0.9134% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2701 (8.90, 0.98, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.601, support = 3.22, residual support = 25.2: HN LEU 63 - QG2 THR 64 4.94 +/- 0.12 14.612% * 88.1115% (0.96 5.16 40.38) = 62.380% kept HN VAL 65 - QG2 THR 64 3.83 +/- 0.13 67.375% * 11.4948% (0.17 3.71 15.46) = 37.524% HN PHE 62 - QG2 THR 64 4.79 +/- 0.13 17.974% * 0.1092% (0.31 0.02 7.31) = 0.095% HN GLU- 16 - QG2 THR 64 13.68 +/- 0.40 0.033% * 0.2145% (0.61 0.02 0.02) = 0.000% HN GLY 79 - QG2 THR 64 17.83 +/- 0.38 0.007% * 0.0700% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2702 (9.26, 0.98, 23.42 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 33.9: HN LYS+ 55 - QG2 THR 64 2.89 +/- 0.17 99.904% * 99.3137% (1.00 7.06 33.93) = 100.000% kept HN GLY 58 - QG2 THR 64 9.88 +/- 0.24 0.066% * 0.0493% (0.17 0.02 0.02) = 0.000% HN ARG+ 90 - QG2 THR 64 13.91 +/- 0.46 0.008% * 0.2524% (0.89 0.02 0.02) = 0.000% HN LEU 43 - QG2 THR 64 12.49 +/- 0.16 0.016% * 0.1056% (0.37 0.02 0.02) = 0.000% HN GLN 83 - QG2 THR 64 14.74 +/- 0.22 0.006% * 0.2790% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2703 (4.76, 3.88, 65.70 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.61, residual support = 15.5: HA THR 64 - HA VAL 65 4.29 +/- 0.04 99.672% * 99.3307% (0.79 3.61 15.46) = 99.999% kept HA LYS+ 55 - HA VAL 65 11.18 +/- 0.27 0.319% * 0.3614% (0.52 0.02 0.02) = 0.001% HA ILE 85 - HA VAL 65 20.34 +/- 0.53 0.009% * 0.3079% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2704 (5.02, 3.88, 65.70 ppm): 3 chemical-shift based assignments, quality = 0.704, support = 0.0196, residual support = 0.0196: HA LEU 63 - HA VAL 65 7.19 +/- 0.17 98.413% * 27.1822% (0.72 0.02 0.02) = 97.874% kept HA VAL 94 - HA VAL 65 14.65 +/- 0.25 1.381% * 36.6921% (0.97 0.02 0.02) = 1.854% HA PHE 9 - HA VAL 65 20.12 +/- 0.39 0.206% * 36.1257% (0.96 0.02 0.02) = 0.272% Distance limit 5.50 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 2705 (1.97, 1.13, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 3.62, residual support = 62.2: O HB VAL 65 - QG2 VAL 65 2.11 +/- 0.01 94.373% * 99.2208% (0.99 3.62 62.23) = 99.988% kept HB2 LYS+ 20 - QG2 VAL 65 4.34 +/- 1.20 5.626% * 0.2063% (0.37 0.02 0.02) = 0.012% HB3 GLU- 77 - QG2 VAL 65 14.16 +/- 0.52 0.001% * 0.1528% (0.28 0.02 0.02) = 0.000% HB3 GLN 83 - QG2 VAL 65 17.60 +/- 0.39 0.000% * 0.4201% (0.76 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2706 (1.97, 1.22, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 3.31, residual support = 62.2: O HB VAL 65 - QG1 VAL 65 2.13 +/- 0.01 95.330% * 99.1495% (0.98 3.31 62.23) = 99.989% kept HB2 LYS+ 20 - QG1 VAL 65 4.36 +/- 1.03 4.669% * 0.2252% (0.37 0.02 0.02) = 0.011% HB3 GLU- 77 - QG1 VAL 65 15.08 +/- 0.79 0.001% * 0.1668% (0.27 0.02 0.02) = 0.000% HB3 GLN 83 - QG1 VAL 65 18.42 +/- 0.36 0.000% * 0.4585% (0.75 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2707 (3.87, 1.13, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 4.63, residual support = 62.2: O T HA VAL 65 - QG2 VAL 65 2.37 +/- 0.04 99.912% * 98.9271% (0.83 4.63 62.23) = 100.000% kept HB2 SER 21 - QG2 VAL 65 7.90 +/- 0.63 0.086% * 0.3308% (0.64 0.02 0.02) = 0.000% QD PRO 12 - QG2 VAL 65 14.82 +/- 0.54 0.002% * 0.3908% (0.76 0.02 0.02) = 0.000% HA MET 101 - QG2 VAL 65 19.31 +/- 0.59 0.000% * 0.3513% (0.68 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2708 (3.87, 1.22, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 4.31, residual support = 62.2: O T HA VAL 65 - QG1 VAL 65 2.64 +/- 0.38 99.547% * 98.8486% (0.82 4.31 62.23) = 99.998% kept HB2 SER 21 - QG1 VAL 65 6.72 +/- 0.60 0.448% * 0.3550% (0.63 0.02 0.02) = 0.002% QD PRO 12 - QG1 VAL 65 14.74 +/- 0.49 0.004% * 0.4194% (0.75 0.02 0.02) = 0.000% HA MET 101 - QG1 VAL 65 20.70 +/- 0.66 0.001% * 0.3770% (0.67 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2709 (1.12, 1.22, 63.23 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.95, residual support = 62.2: O T QG2 VAL 65 - QG1 VAL 65 2.08 +/- 0.02 99.997% * 98.3069% (0.88 3.95 62.23) = 100.000% kept QG2 ILE 38 - QG1 VAL 65 14.70 +/- 0.58 0.001% * 0.4449% (0.78 0.02 0.02) = 0.000% HG3 ARG+ 48 - QG1 VAL 65 14.91 +/- 0.48 0.001% * 0.1895% (0.33 0.02 0.02) = 0.000% HG13 ILE 14 - QG1 VAL 65 14.96 +/- 0.45 0.001% * 0.1237% (0.22 0.02 0.02) = 0.000% HB3 LEU 43 - QG1 VAL 65 14.98 +/- 0.62 0.001% * 0.1100% (0.19 0.02 0.02) = 0.000% HG13 ILE 95 - QG1 VAL 65 17.97 +/- 0.23 0.000% * 0.2705% (0.48 0.02 0.02) = 0.000% HG3 ARG+ 88 - QG1 VAL 65 22.43 +/- 1.44 0.000% * 0.5544% (0.98 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 2710 (1.21, 1.13, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 3.95, residual support = 62.2: O T QG1 VAL 65 - QG2 VAL 65 2.08 +/- 0.02 99.978% * 98.1881% (0.97 3.95 62.23) = 100.000% kept HB3 LEU 42 - QG2 VAL 65 10.08 +/- 0.29 0.008% * 0.5067% (0.99 0.02 0.02) = 0.000% QE MET 54 - QG2 VAL 65 10.20 +/- 0.20 0.007% * 0.2472% (0.48 0.02 0.02) = 0.000% QG2 THR 39 - QG2 VAL 65 11.25 +/- 0.96 0.005% * 0.0889% (0.17 0.02 0.02) = 0.000% HG3 GLU- 23 - QG2 VAL 65 14.86 +/- 0.42 0.001% * 0.3687% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 56 - QG2 VAL 65 15.14 +/- 0.29 0.001% * 0.3488% (0.68 0.02 0.02) = 0.000% HB3 LEU 82 - QG2 VAL 65 13.84 +/- 0.30 0.001% * 0.1732% (0.34 0.02 0.02) = 0.000% QG2 THR 4 - QG2 VAL 65 22.18 +/- 1.53 0.000% * 0.0783% (0.15 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.76, 1.13, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 0.0197, residual support = 15.3: HA THR 64 - QG2 VAL 65 5.70 +/- 0.09 97.949% * 45.1071% (0.79 0.02 15.46) = 98.652% kept HA LYS+ 55 - QG2 VAL 65 10.96 +/- 0.28 1.961% * 29.6375% (0.52 0.02 0.02) = 1.298% HA ILE 85 - QG2 VAL 65 18.33 +/- 0.42 0.090% * 25.2554% (0.44 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 16 structures by 0.20 A, eliminated. Peak unassigned. Peak 2712 (5.04, 1.13, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.306, support = 2.92, residual support = 9.12: HA1 GLY 66 - QG2 VAL 65 3.49 +/- 0.26 99.924% * 97.1047% (0.31 2.92 9.12) = 99.999% kept HA VAL 94 - QG2 VAL 65 13.46 +/- 0.23 0.033% * 0.8849% (0.41 0.02 0.02) = 0.000% HA LYS+ 56 - QG2 VAL 65 13.48 +/- 0.27 0.034% * 0.5367% (0.25 0.02 0.02) = 0.000% HA LYS+ 80 - QG2 VAL 65 18.47 +/- 0.42 0.005% * 1.0477% (0.48 0.02 0.02) = 0.000% HA PHE 9 - QG2 VAL 65 18.72 +/- 0.27 0.005% * 0.4260% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2713 (5.27, 1.13, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 0.151, residual support = 0.811: HA VAL 52 - QG2 VAL 65 5.34 +/- 0.56 96.756% * 72.2689% (0.91 0.15 0.81) = 99.591% kept HA PHE 62 - QG2 VAL 65 10.60 +/- 0.38 2.125% * 9.9973% (0.96 0.02 0.02) = 0.303% HA TYR 93 - QG2 VAL 65 13.58 +/- 0.31 0.393% * 9.5627% (0.91 0.02 0.02) = 0.054% HA THR 39 - QG2 VAL 65 12.62 +/- 0.64 0.571% * 5.8649% (0.56 0.02 0.02) = 0.048% HA ARG+ 90 - QG2 VAL 65 15.80 +/- 0.46 0.155% * 2.3063% (0.22 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 5 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2714 (8.10, 3.88, 65.70 ppm): 3 chemical-shift based assignments, quality = 0.571, support = 0.019, residual support = 0.019: HN LEU 22 - HA VAL 65 7.25 +/- 0.48 80.914% * 49.3669% (0.60 0.02 0.02) = 94.930% kept HN MET 54 - HA VAL 65 9.33 +/- 0.19 18.976% * 11.0152% (0.13 0.02 0.02) = 4.968% HN ASP- 89 - HA VAL 65 21.98 +/- 0.48 0.109% * 39.6179% (0.48 0.02 0.02) = 0.103% Distance limit 5.50 A violated in 20 structures by 1.75 A, eliminated. Peak unassigned. Peak 2715 (8.88, 3.88, 65.70 ppm): 3 chemical-shift based assignments, quality = 0.33, support = 0.0149, residual support = 0.0149: HN LEU 63 - HA VAL 65 8.01 +/- 0.42 84.794% * 21.9565% (0.44 0.02 0.02) = 74.357% kept HN PHE 62 - HA VAL 65 10.74 +/- 0.38 14.641% * 42.4812% (0.86 0.02 0.02) = 24.840% HN GLY 79 - HA VAL 65 18.54 +/- 0.51 0.566% * 35.5623% (0.72 0.02 0.02) = 0.803% Distance limit 5.50 A violated in 20 structures by 2.51 A, eliminated. Peak unassigned. Peak 2716 (9.41, 3.88, 65.70 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 1.97, residual support = 8.92: HN GLU- 68 - HA VAL 65 3.61 +/- 0.10 99.997% * 98.9428% (0.94 1.97 8.92) = 100.000% kept HN TYR 97 - HA VAL 65 20.29 +/- 0.33 0.003% * 1.0572% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2717 (9.18, 3.88, 65.70 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 0.02, residual support = 0.02: HN TYR 81 - HA VAL 65 19.47 +/- 0.34 100.000% *100.0000% (0.83 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.97 A, eliminated. Peak unassigned. Peak 2718 (8.90, 1.22, 63.23 ppm): 5 chemical-shift based assignments, quality = 0.368, support = 4.68, residual support = 62.2: HN VAL 65 - QG1 VAL 65 2.00 +/- 0.10 99.965% * 97.5497% (0.37 4.68 62.23) = 100.000% kept HN LEU 63 - QG1 VAL 65 8.19 +/- 0.24 0.023% * 1.0890% (0.96 0.02 0.02) = 0.000% HN GLU- 16 - QG1 VAL 65 13.14 +/- 0.70 0.001% * 0.9637% (0.85 0.02 0.02) = 0.000% HN PHE 62 - QG1 VAL 65 9.70 +/- 0.24 0.008% * 0.1504% (0.13 0.02 0.02) = 0.000% HN ASP- 41 - QG1 VAL 65 11.85 +/- 0.56 0.002% * 0.2473% (0.22 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2719 (9.40, 1.22, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 1.97, residual support = 8.92: HN GLU- 68 - QG1 VAL 65 5.32 +/- 0.26 99.956% * 99.0654% (0.97 1.97 8.92) = 100.000% kept HN TYR 97 - QG1 VAL 65 19.36 +/- 0.34 0.044% * 0.9346% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.06 A, kept. Peak 2720 (8.91, 1.13, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 4.31, residual support = 62.2: HN VAL 65 - QG2 VAL 65 3.70 +/- 0.01 99.358% * 98.4155% (0.64 4.31 62.23) = 99.997% kept HN LEU 63 - QG2 VAL 65 9.09 +/- 0.33 0.463% * 0.5647% (0.79 0.02 0.02) = 0.003% HN ASP- 41 - QG2 VAL 65 11.27 +/- 0.54 0.129% * 0.3162% (0.44 0.02 0.02) = 0.000% HN GLU- 16 - QG2 VAL 65 13.29 +/- 0.78 0.050% * 0.7036% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2721 (8.82, 1.13, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.982, support = 0.02, residual support = 0.02: HN PHE 84 - QG2 VAL 65 16.22 +/- 0.30 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.72 A, eliminated. Peak unassigned. Peak 2722 (9.40, 1.13, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.982, support = 2.49, residual support = 8.92: HN GLU- 68 - QG2 VAL 65 4.00 +/- 0.15 99.989% * 99.2566% (0.98 2.49 8.92) = 100.000% kept HN TYR 97 - QG2 VAL 65 18.32 +/- 0.29 0.011% * 0.7434% (0.91 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2723 (9.42, 4.03, 45.70 ppm): 4 chemical-shift based assignments, quality = 0.585, support = 3.94, residual support = 7.5: HN GLU- 68 - HA2 GLY 66 4.15 +/- 0.32 99.983% * 99.2525% (0.59 3.94 7.50) = 100.000% kept HN TYR 97 - HA2 GLY 66 19.22 +/- 0.39 0.012% * 0.6353% (0.74 0.02 0.02) = 0.000% HN TYR 97 - HA1 GLY 5 22.53 +/- 0.90 0.004% * 0.0625% (0.07 0.02 0.02) = 0.000% HN GLU- 68 - HA1 GLY 5 27.66 +/- 1.13 0.001% * 0.0496% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2724 (9.42, 5.07, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.585, support = 3.56, residual support = 7.5: HN GLU- 68 - HA1 GLY 66 4.22 +/- 0.09 99.989% * 99.2977% (0.59 3.56 7.50) = 100.000% kept HN TYR 97 - HA1 GLY 66 19.18 +/- 0.35 0.011% * 0.7023% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2725 (9.47, 3.44, 30.06 ppm): 1 chemical-shift based assignment, quality = 0.773, support = 0.02, residual support = 0.02: HN LYS+ 11 - HB2 TRP 67 11.57 +/- 0.53 100.000% *100.0000% (0.77 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 2726 (9.48, 3.11, 30.06 ppm): 2 chemical-shift based assignments, quality = 0.298, support = 4.06, residual support = 75.2: O HN TRP 67 - HB3 TRP 67 2.62 +/- 0.45 99.973% * 98.4335% (0.30 4.06 75.16) = 100.000% kept HN LYS+ 11 - HB3 TRP 67 11.35 +/- 0.57 0.027% * 1.5665% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2727 (7.00, 4.43, 60.13 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.53, residual support = 75.1: HE3 TRP 67 - HA TRP 67 2.92 +/- 0.40 73.264% * 99.1443% (0.95 3.54 75.16) = 99.963% kept HN PHE 70 - HA TRP 67 3.54 +/- 0.17 26.679% * 0.1002% (0.17 0.02 1.41) = 0.037% HZ2 TRP 50 - HA TRP 67 9.87 +/- 0.32 0.052% * 0.2352% (0.40 0.02 0.02) = 0.000% HE ARG+ 90 - HA TRP 67 14.99 +/- 0.78 0.004% * 0.3930% (0.66 0.02 0.02) = 0.000% HD2 HIS 99 - HA TRP 67 20.64 +/- 1.38 0.001% * 0.1274% (0.21 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2728 (7.33, 4.43, 60.13 ppm): 2 chemical-shift based assignments, quality = 0.534, support = 0.0123, residual support = 0.0123: HE21 GLN 83 - HA TRP 67 16.06 +/- 1.04 60.043% * 51.7770% (0.87 0.02 0.02) = 61.736% kept HD21 ASN 29 - HA TRP 67 17.24 +/- 0.95 39.957% * 48.2230% (0.81 0.02 0.02) = 38.264% Distance limit 5.50 A violated in 20 structures by 10.56 A, eliminated. Peak unassigned. Peak 2729 (2.41, 2.19, 29.08 ppm): 4 chemical-shift based assignments, quality = 0.598, support = 0.0199, residual support = 11.8: HA PHE 70 - QB GLU- 68 7.18 +/- 0.10 99.280% * 32.1987% (0.60 0.02 11.83) = 99.464% kept HB2 PRO 37 - QB GLU- 68 19.35 +/- 0.36 0.261% * 42.5085% (0.79 0.02 0.02) = 0.345% HB2 GLN 8 - QB GLU- 68 19.43 +/- 0.69 0.259% * 18.1083% (0.34 0.02 0.02) = 0.146% HB3 ASP- 89 - QB GLU- 68 20.26 +/- 0.50 0.200% * 7.1845% (0.13 0.02 0.02) = 0.045% Distance limit 4.61 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 2730 (2.98, 2.19, 29.08 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 2.97, residual support = 32.8: QE LYS+ 72 - QB GLU- 68 4.75 +/- 0.43 40.772% * 98.2537% (0.98 2.99 32.94) = 99.511% kept QE LYS+ 20 - QB GLU- 68 4.60 +/- 0.40 48.395% * 0.3755% (0.56 0.02 5.21) = 0.451% HB3 ASN 69 - QB GLU- 68 5.96 +/- 0.38 10.525% * 0.1313% (0.20 0.02 40.59) = 0.034% QE LYS+ 11 - QB GLU- 68 11.90 +/- 0.65 0.161% * 0.6632% (0.99 0.02 0.02) = 0.003% HD3 ARG+ 48 - QB GLU- 68 12.30 +/- 0.33 0.127% * 0.1313% (0.20 0.02 0.02) = 0.000% HB2 TYR 97 - QB GLU- 68 17.15 +/- 0.39 0.017% * 0.2974% (0.44 0.02 0.02) = 0.000% HD3 ARG+ 88 - QB GLU- 68 23.43 +/- 1.47 0.003% * 0.1477% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2731 (4.70, 2.19, 29.08 ppm): 5 chemical-shift based assignments, quality = 0.372, support = 1.74, residual support = 5.21: HA LYS+ 20 - QB GLU- 68 1.84 +/- 0.18 99.996% * 94.4514% (0.37 1.74 5.21) = 100.000% kept HA ARG+ 53 - QB GLU- 68 10.34 +/- 0.29 0.004% * 1.0874% (0.37 0.02 0.02) = 0.000% HA HIS 99 - QB GLU- 68 18.08 +/- 0.33 0.000% * 2.2143% (0.76 0.02 0.02) = 0.000% HA PRO 37 - QB GLU- 68 18.20 +/- 0.30 0.000% * 1.5244% (0.52 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 68 19.09 +/- 0.40 0.000% * 0.7225% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2732 (0.28, 2.19, 29.08 ppm): 1 chemical-shift based assignment, quality = 0.247, support = 0.02, residual support = 0.02: QG1 VAL 7 - QB GLU- 68 16.86 +/- 0.64 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.36 A, eliminated. Peak unassigned. Peak 2733 (0.73, 2.19, 29.08 ppm): 4 chemical-shift based assignments, quality = 0.444, support = 3.86, residual support = 51.4: T QG2 VAL 71 - QB GLU- 68 4.03 +/- 0.35 99.257% * 97.4037% (0.44 3.86 51.36) = 99.993% kept QG1 VAL 61 - QB GLU- 68 10.35 +/- 0.34 0.405% * 0.9399% (0.83 0.02 0.02) = 0.004% QG1 ILE 96 - QB GLU- 68 11.41 +/- 0.28 0.217% * 0.5920% (0.52 0.02 0.02) = 0.001% QD1 LEU 43 - QB GLU- 68 12.53 +/- 0.42 0.121% * 1.0644% (0.94 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2734 (1.45, 2.37, 36.36 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 1.5, residual support = 32.9: HG3 LYS+ 72 - HG3 GLU- 68 4.68 +/- 0.43 96.557% * 95.4226% (0.96 1.50 32.94) = 99.981% kept HB2 LEU 63 - HG3 GLU- 68 9.09 +/- 0.32 2.053% * 0.5912% (0.44 0.02 0.02) = 0.013% HG3 LYS+ 17 - HG3 GLU- 68 10.62 +/- 0.45 0.779% * 0.2309% (0.17 0.02 0.02) = 0.002% HB3 ASN 74 - HG3 GLU- 68 12.17 +/- 0.75 0.347% * 0.4949% (0.37 0.02 0.02) = 0.002% HB3 GLU- 23 - HG3 GLU- 68 15.43 +/- 0.27 0.083% * 1.3069% (0.98 0.02 0.02) = 0.001% HG2 ARG+ 48 - HG3 GLU- 68 14.50 +/- 0.45 0.121% * 0.5912% (0.44 0.02 0.02) = 0.001% HB3 PHE 84 - HG3 GLU- 68 17.45 +/- 0.79 0.041% * 1.1014% (0.83 0.02 0.02) = 0.000% HG12 ILE 95 - HG3 GLU- 68 19.40 +/- 0.26 0.021% * 0.2609% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2735 (1.69, 2.37, 36.36 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 55 - HG3 GLU- 68 14.03 +/- 0.85 31.373% * 14.8111% (0.79 0.02 0.02) = 45.307% HB2 GLU- 23 - HG3 GLU- 68 15.37 +/- 0.23 17.581% * 13.4315% (0.72 0.02 0.02) = 23.024% QD LYS+ 60 - HG3 GLU- 68 17.91 +/- 1.58 7.898% * 18.3331% (0.98 0.02 0.02) = 14.119% HB2 ARG+ 48 - HG3 GLU- 68 15.27 +/- 0.45 18.522% * 2.8540% (0.15 0.02 0.02) = 5.154% HB3 LYS+ 55 - HG3 GLU- 68 15.45 +/- 0.68 17.294% * 2.8540% (0.15 0.02 0.02) = 4.812% HG LEU 26 - HG3 GLU- 68 23.45 +/- 0.95 1.442% * 18.4968% (0.99 0.02 0.02) = 2.601% QB GLU- 30 - HG3 GLU- 68 23.61 +/- 0.42 1.328% * 17.4972% (0.94 0.02 0.02) = 2.266% HG2 PRO 25 - HG3 GLU- 68 21.13 +/- 0.41 2.604% * 7.6043% (0.41 0.02 0.02) = 1.930% HG12 ILE 38 - HG3 GLU- 68 22.24 +/- 0.93 1.958% * 4.1180% (0.22 0.02 0.02) = 0.786% Peak unassigned. Peak 2736 (3.82, 2.37, 36.36 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 4.52, residual support = 53.4: O T HA GLU- 68 - HG3 GLU- 68 3.73 +/- 0.12 99.452% * 98.3423% (0.41 4.52 53.40) = 99.995% kept HB3 SER 21 - HG3 GLU- 68 9.01 +/- 0.44 0.529% * 0.9187% (0.86 0.02 0.99) = 0.005% HB3 SER 46 - HG3 GLU- 68 15.65 +/- 0.34 0.019% * 0.2641% (0.25 0.02 0.02) = 0.000% HA2 GLY 27 - HG3 GLU- 68 25.44 +/- 0.30 0.001% * 0.4749% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2737 (4.70, 2.37, 36.36 ppm): 5 chemical-shift based assignments, quality = 0.372, support = 1.74, residual support = 5.21: HA LYS+ 20 - HG3 GLU- 68 4.42 +/- 0.19 99.756% * 94.4515% (0.37 1.74 5.21) = 99.997% kept HA ARG+ 53 - HG3 GLU- 68 12.34 +/- 0.47 0.220% * 1.0874% (0.37 0.02 0.02) = 0.003% HA HIS 99 - HG3 GLU- 68 20.79 +/- 0.46 0.010% * 2.2143% (0.76 0.02 0.02) = 0.000% HA PRO 37 - HG3 GLU- 68 21.24 +/- 0.46 0.008% * 1.5244% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HG3 GLU- 68 22.60 +/- 0.54 0.006% * 0.7225% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2738 (1.45, 2.49, 36.36 ppm): 8 chemical-shift based assignments, quality = 0.963, support = 3.99, residual support = 32.9: HG3 LYS+ 72 - HG2 GLU- 68 3.31 +/- 0.31 99.562% * 98.2291% (0.96 3.99 32.94) = 99.999% kept HB2 LEU 63 - HG2 GLU- 68 9.63 +/- 0.26 0.197% * 0.2287% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 17 - HG2 GLU- 68 10.19 +/- 0.48 0.144% * 0.0893% (0.17 0.02 0.02) = 0.000% HB3 ASN 74 - HG2 GLU- 68 11.49 +/- 0.50 0.066% * 0.1915% (0.37 0.02 0.02) = 0.000% HB3 GLU- 23 - HG2 GLU- 68 15.25 +/- 0.34 0.012% * 0.5056% (0.99 0.02 0.02) = 0.000% HG2 ARG+ 48 - HG2 GLU- 68 15.23 +/- 0.49 0.012% * 0.2287% (0.45 0.02 0.02) = 0.000% HB3 PHE 84 - HG2 GLU- 68 17.68 +/- 0.75 0.005% * 0.4261% (0.83 0.02 0.02) = 0.000% HG12 ILE 95 - HG2 GLU- 68 19.31 +/- 0.39 0.003% * 0.1010% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.69, 2.49, 36.36 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 55 - HG2 GLU- 68 15.14 +/- 0.89 25.073% * 14.8111% (0.80 0.02 0.02) = 35.768% HB2 GLU- 23 - HG2 GLU- 68 15.29 +/- 0.32 22.758% * 13.4315% (0.72 0.02 0.02) = 29.441% QD LYS+ 60 - HG2 GLU- 68 18.01 +/- 1.67 9.599% * 18.3331% (0.99 0.02 0.02) = 16.950% HB2 ARG+ 48 - HG2 GLU- 68 15.77 +/- 0.40 19.081% * 2.8540% (0.15 0.02 0.02) = 5.245% HB3 LYS+ 55 - HG2 GLU- 68 16.32 +/- 0.61 15.507% * 2.8540% (0.15 0.02 0.02) = 4.263% HG LEU 26 - HG2 GLU- 68 23.80 +/- 0.86 1.638% * 18.4968% (1.00 0.02 0.02) = 2.919% QB GLU- 30 - HG2 GLU- 68 24.20 +/- 0.30 1.439% * 17.4972% (0.94 0.02 0.02) = 2.425% HG2 PRO 25 - HG2 GLU- 68 21.31 +/- 0.33 3.108% * 7.6043% (0.41 0.02 0.02) = 2.276% HG12 ILE 38 - HG2 GLU- 68 23.43 +/- 0.78 1.797% * 4.1180% (0.22 0.02 0.02) = 0.713% Peak unassigned. Peak 2740 (2.66, 2.49, 36.36 ppm): 5 chemical-shift based assignments, quality = 0.666, support = 0.0194, residual support = 0.0194: HB3 ASP- 73 - HG2 GLU- 68 9.32 +/- 0.25 92.982% * 37.9037% (0.69 0.02 0.02) = 97.101% kept QG MET 101 - HG2 GLU- 68 16.16 +/- 1.63 4.478% * 13.7593% (0.25 0.02 0.02) = 1.697% HD2 PRO 25 - HG2 GLU- 68 18.73 +/- 0.31 1.436% * 20.7098% (0.37 0.02 0.02) = 0.820% HG2 MET 10 - HG2 GLU- 68 19.88 +/- 0.51 1.009% * 12.2850% (0.22 0.02 0.02) = 0.342% QB ASP- 3 - HG2 GLU- 68 30.08 +/- 2.44 0.095% * 15.3422% (0.28 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 2741 (2.97, 2.49, 36.36 ppm): 9 chemical-shift based assignments, quality = 0.645, support = 2.2, residual support = 32.9: QE LYS+ 72 - HG2 GLU- 68 4.59 +/- 0.35 91.398% * 95.4282% (0.65 2.20 32.94) = 99.974% kept QE LYS+ 20 - HG2 GLU- 68 7.17 +/- 0.52 7.833% * 0.2347% (0.17 0.02 5.21) = 0.021% HD3 ARG+ 48 - HG2 GLU- 68 12.90 +/- 0.36 0.203% * 0.8127% (0.61 0.02 0.02) = 0.002% QE LYS+ 17 - HG2 GLU- 68 11.69 +/- 0.50 0.378% * 0.2652% (0.20 0.02 0.02) = 0.001% QE LYS+ 11 - HG2 GLU- 68 14.92 +/- 0.85 0.081% * 0.9730% (0.72 0.02 0.02) = 0.001% QE LYS+ 55 - HG2 GLU- 68 14.91 +/- 0.87 0.090% * 0.5029% (0.37 0.02 0.02) = 0.001% HE3 LYS+ 60 - HG2 GLU- 68 21.61 +/- 1.31 0.010% * 0.5029% (0.37 0.02 0.02) = 0.000% HB2 ASP- 89 - HG2 GLU- 68 24.06 +/- 0.38 0.005% * 0.4136% (0.31 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG2 GLU- 68 27.84 +/- 1.73 0.002% * 0.8668% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2742 (3.82, 2.49, 36.36 ppm): 4 chemical-shift based assignments, quality = 0.41, support = 4.15, residual support = 53.4: O HA GLU- 68 - HG2 GLU- 68 3.28 +/- 0.18 99.727% * 98.1974% (0.41 4.15 53.40) = 99.997% kept T HB3 SER 21 - HG2 GLU- 68 9.17 +/- 0.52 0.265% * 0.9991% (0.87 0.02 0.99) = 0.003% HB3 SER 46 - HG2 GLU- 68 15.79 +/- 0.48 0.008% * 0.2872% (0.25 0.02 0.02) = 0.000% HA2 GLY 27 - HG2 GLU- 68 25.72 +/- 0.27 0.000% * 0.5164% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2743 (4.70, 2.49, 36.36 ppm): 5 chemical-shift based assignments, quality = 0.374, support = 1.74, residual support = 5.21: HA LYS+ 20 - HG2 GLU- 68 4.42 +/- 0.17 99.857% * 94.4514% (0.37 1.74 5.21) = 99.998% kept HA ARG+ 53 - HG2 GLU- 68 13.58 +/- 0.35 0.120% * 1.0874% (0.37 0.02 0.02) = 0.001% HA HIS 99 - HG2 GLU- 68 19.84 +/- 0.42 0.013% * 2.2143% (0.76 0.02 0.02) = 0.000% HA PRO 37 - HG2 GLU- 68 22.46 +/- 0.34 0.006% * 1.5244% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HG2 GLU- 68 23.74 +/- 0.49 0.004% * 0.7225% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2744 (1.68, 2.19, 29.08 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD LYS+ 17 - QB GLU- 68 7.98 +/- 0.38 69.750% * 4.1630% (0.22 0.02 0.02) = 45.341% HD3 LYS+ 55 - QB GLU- 68 11.35 +/- 0.73 9.240% * 18.6572% (0.99 0.02 0.02) = 26.920% HB2 GLU- 23 - QB GLU- 68 11.50 +/- 0.22 7.987% * 7.0178% (0.37 0.02 0.02) = 8.752% QD LYS+ 60 - QB GLU- 68 14.06 +/- 1.44 2.783% * 16.7695% (0.89 0.02 0.02) = 7.289% HB3 LYS+ 55 - QB GLU- 68 12.29 +/- 0.56 5.497% * 7.6873% (0.41 0.02 0.02) = 6.598% HB2 LEU 43 - QB GLU- 68 13.39 +/- 0.52 3.304% * 3.7004% (0.20 0.02 0.02) = 1.909% HG2 PRO 25 - QB GLU- 68 17.10 +/- 0.31 0.738% * 14.2901% (0.76 0.02 0.02) = 1.646% HG LEU 26 - QB GLU- 68 18.98 +/- 0.78 0.401% * 15.6185% (0.83 0.02 0.02) = 0.978% QB GLU- 30 - QB GLU- 68 19.85 +/- 0.28 0.300% * 12.0963% (0.64 0.02 0.02) = 0.567% Peak unassigned. Peak 2745 (1.45, 2.19, 29.08 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 4.61, residual support = 32.9: HG3 LYS+ 72 - QB GLU- 68 4.35 +/- 0.19 86.497% * 98.4106% (0.94 4.61 32.94) = 99.975% kept HB2 LEU 63 - QB GLU- 68 6.45 +/- 0.23 8.455% * 0.1854% (0.41 0.02 0.02) = 0.018% HG3 LYS+ 17 - QB GLU- 68 7.24 +/- 0.33 4.241% * 0.0892% (0.20 0.02 0.02) = 0.004% HB3 GLU- 23 - QB GLU- 68 11.57 +/- 0.26 0.254% * 0.4499% (0.99 0.02 0.02) = 0.001% HB3 ASN 74 - QB GLU- 68 10.81 +/- 0.50 0.393% * 0.1538% (0.34 0.02 0.02) = 0.001% T HB3 PHE 84 - QB GLU- 68 14.48 +/- 0.71 0.067% * 0.3911% (0.86 0.02 0.02) = 0.000% HG2 ARG+ 48 - QB GLU- 68 14.40 +/- 0.43 0.068% * 0.2195% (0.48 0.02 0.02) = 0.000% HG12 ILE 95 - QB GLU- 68 16.92 +/- 0.21 0.025% * 0.1004% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2746 (7.39, 2.19, 29.08 ppm): 1 chemical-shift based assignment, quality = 0.276, support = 6.06, residual support = 40.6: HN ASN 69 - QB GLU- 68 3.07 +/- 0.13 100.000% *100.0000% (0.28 6.06 40.59) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2747 (7.70, 2.19, 29.08 ppm): 2 chemical-shift based assignments, quality = 0.247, support = 6.6, residual support = 32.9: HN LYS+ 72 - QB GLU- 68 5.10 +/- 0.14 96.530% * 99.7600% (0.25 6.60 32.94) = 99.991% kept HN ASN 75 - QB GLU- 68 8.89 +/- 0.17 3.470% * 0.2400% (0.20 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2748 (9.43, 2.19, 29.08 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 5.2, residual support = 53.4: O HN GLU- 68 - QB GLU- 68 2.05 +/- 0.03 100.000% * 99.4827% (0.44 5.20 53.40) = 100.000% kept HN TYR 97 - QB GLU- 68 15.82 +/- 0.32 0.000% * 0.5173% (0.60 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2749 (7.39, 2.49, 36.36 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 5.48, residual support = 40.6: HN ASN 69 - HG2 GLU- 68 3.23 +/- 0.26 100.000% *100.0000% (0.28 5.48 40.59) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2750 (9.43, 2.49, 36.36 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 4.82, residual support = 53.4: HN GLU- 68 - HG2 GLU- 68 4.19 +/- 0.07 99.984% * 99.3793% (0.25 4.82 53.40) = 100.000% kept HN TYR 97 - HG2 GLU- 68 18.03 +/- 0.51 0.016% * 0.6207% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2751 (7.40, 2.37, 36.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2752 (9.44, 2.37, 36.36 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 0.02, residual support = 0.02: HN TYR 97 - HG3 GLU- 68 18.74 +/- 0.35 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.24 A, eliminated. Peak unassigned. Peak 2753 (6.99, 3.20, 38.25 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 5.8, residual support = 42.6: HN PHE 70 - HB2 ASN 69 2.86 +/- 0.53 99.654% * 98.7896% (0.59 5.80 42.61) = 99.999% kept HE3 TRP 67 - HB2 ASN 69 8.20 +/- 0.77 0.211% * 0.3177% (0.55 0.02 3.72) = 0.001% HH2 TRP 50 - HB2 ASN 69 9.72 +/- 0.53 0.131% * 0.1399% (0.24 0.02 17.53) = 0.000% HE ARG+ 90 - HB2 ASN 69 19.38 +/- 1.09 0.001% * 0.5612% (0.98 0.02 0.02) = 0.000% QD TYR 97 - HB2 ASN 69 18.36 +/- 0.44 0.002% * 0.1914% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2754 (7.15, 3.20, 38.25 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.59, residual support = 17.5: HD1 TRP 50 - HB2 ASN 69 3.58 +/- 0.63 99.705% * 98.1688% (0.85 2.59 17.53) = 99.998% kept HZ2 TRP 67 - HB2 ASN 69 11.11 +/- 0.40 0.150% * 0.7595% (0.85 0.02 3.72) = 0.001% QD PHE 92 - HB2 ASN 69 11.17 +/- 0.85 0.142% * 0.2434% (0.27 0.02 0.02) = 0.000% HN PHE 32 - HB2 ASN 69 21.74 +/- 1.00 0.003% * 0.8283% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.36, 3.20, 38.25 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 6.17, residual support = 108.7: O HN ASN 69 - HB2 ASN 69 2.60 +/- 0.49 100.000% * 99.9176% (0.96 6.17 108.74) = 100.000% kept HD21 ASN 29 - HB2 ASN 69 22.22 +/- 1.34 0.000% * 0.0824% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2756 (7.99, 3.20, 38.25 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 5.0, residual support = 108.7: O HD21 ASN 69 - HB2 ASN 69 2.64 +/- 0.27 99.966% * 98.3403% (0.90 5.00 108.74) = 100.000% kept HN ASP- 44 - HB2 ASN 69 10.77 +/- 0.44 0.025% * 0.2074% (0.48 0.02 0.02) = 0.000% HN SER 18 - HB2 ASN 69 12.98 +/- 0.50 0.009% * 0.4112% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB2 ASN 69 20.30 +/- 0.96 0.001% * 0.4224% (0.97 0.02 0.02) = 0.000% HN LEU 26 - HB2 ASN 69 23.72 +/- 0.94 0.000% * 0.2074% (0.48 0.02 0.02) = 0.000% HN THR 4 - HB2 ASN 69 30.29 +/- 1.58 0.000% * 0.4112% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2757 (2.38, 3.01, 38.25 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 3.26, residual support = 40.6: HG3 GLU- 68 - HB3 ASN 69 4.64 +/- 0.29 99.952% * 97.2756% (0.59 3.26 40.59) = 100.000% kept HB3 ASP- 89 - HB3 ASN 69 21.11 +/- 0.92 0.013% * 0.9637% (0.96 0.02 0.02) = 0.000% HE3 LYS+ 56 - HB3 ASN 69 20.38 +/- 1.30 0.016% * 0.6360% (0.63 0.02 0.02) = 0.000% HB2 GLN 8 - HB3 ASN 69 22.38 +/- 1.08 0.009% * 0.9301% (0.93 0.02 0.02) = 0.000% QG PRO 35 - HB3 ASN 69 21.73 +/- 0.61 0.010% * 0.1946% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2758 (6.99, 3.01, 38.25 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 5.8, residual support = 42.6: HN PHE 70 - HB3 ASN 69 3.31 +/- 0.38 99.463% * 98.7896% (0.59 5.80 42.61) = 99.999% kept HE3 TRP 67 - HB3 ASN 69 8.85 +/- 0.64 0.291% * 0.3177% (0.55 0.02 3.72) = 0.001% HH2 TRP 50 - HB3 ASN 69 9.29 +/- 0.51 0.240% * 0.1399% (0.24 0.02 17.53) = 0.000% HE ARG+ 90 - HB3 ASN 69 20.11 +/- 1.08 0.002% * 0.5612% (0.98 0.02 0.02) = 0.000% QD TYR 97 - HB3 ASN 69 18.53 +/- 0.45 0.004% * 0.1914% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2759 (7.15, 3.01, 38.25 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 4.26, residual support = 17.5: HD1 TRP 50 - HB3 ASN 69 3.40 +/- 0.63 99.839% * 98.8810% (0.85 4.26 17.53) = 99.999% kept HZ2 TRP 67 - HB3 ASN 69 11.64 +/- 0.53 0.087% * 0.4641% (0.85 0.02 3.72) = 0.000% QD PHE 92 - HB3 ASN 69 11.87 +/- 0.60 0.072% * 0.1488% (0.27 0.02 0.02) = 0.000% HN PHE 32 - HB3 ASN 69 22.62 +/- 0.73 0.002% * 0.5061% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.38, 3.01, 38.25 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 6.87, residual support = 108.7: O HN ASN 69 - HB3 ASN 69 3.30 +/- 0.42 100.000% *100.0000% (0.82 6.87 108.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2761 (3.72, 2.43, 62.31 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 0.0185, residual support = 0.0185: HA2 GLY 47 - HA PHE 70 12.61 +/- 0.66 82.669% * 43.8974% (0.79 0.02 0.02) = 92.567% kept HA2 GLY 79 - HA PHE 70 16.89 +/- 0.46 14.811% * 12.2051% (0.22 0.02 0.02) = 4.611% HD2 PRO 35 - HA PHE 70 22.68 +/- 0.36 2.521% * 43.8974% (0.79 0.02 0.02) = 2.823% Distance limit 5.50 A violated in 20 structures by 7.11 A, eliminated. Peak unassigned. Peak 2762 (5.48, 2.43, 62.31 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 0.02, residual support = 0.02: HA TYR 86 - HA PHE 70 16.82 +/- 0.84 100.000% *100.0000% (0.97 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.32 A, eliminated. Peak unassigned. Peak 2763 (6.99, 2.43, 62.31 ppm): 5 chemical-shift based assignments, quality = 0.601, support = 4.29, residual support = 21.9: O HN PHE 70 - HA PHE 70 2.84 +/- 0.01 98.650% * 98.3687% (0.60 4.29 21.91) = 99.996% kept HE3 TRP 67 - HA PHE 70 6.83 +/- 0.36 0.541% * 0.4283% (0.56 0.02 1.41) = 0.002% HH2 TRP 50 - HA PHE 70 6.39 +/- 0.30 0.804% * 0.1886% (0.25 0.02 10.54) = 0.002% QD TYR 97 - HA PHE 70 15.07 +/- 0.32 0.004% * 0.2580% (0.34 0.02 0.02) = 0.000% HE ARG+ 90 - HA PHE 70 18.75 +/- 0.63 0.001% * 0.7564% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2764 (7.15, 2.43, 62.31 ppm): 4 chemical-shift based assignments, quality = 0.86, support = 3.15, residual support = 10.5: HD1 TRP 50 - HA PHE 70 3.39 +/- 0.20 99.652% * 98.4925% (0.86 3.15 10.54) = 99.998% kept HZ2 TRP 67 - HA PHE 70 9.58 +/- 0.27 0.218% * 0.6252% (0.86 0.02 1.41) = 0.001% QD PHE 92 - HA PHE 70 10.38 +/- 0.31 0.128% * 0.2004% (0.28 0.02 0.02) = 0.000% HN PHE 32 - HA PHE 70 21.78 +/- 0.40 0.002% * 0.6818% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2765 (7.45, 2.43, 62.31 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.88, residual support = 28.8: O HN VAL 71 - HA PHE 70 3.59 +/- 0.04 99.373% * 98.6445% (0.99 3.88 28.80) = 99.999% kept HD21 ASN 75 - HA PHE 70 10.80 +/- 0.81 0.150% * 0.4566% (0.89 0.02 0.02) = 0.001% HN LEU 76 - HA PHE 70 8.83 +/- 0.41 0.471% * 0.1416% (0.28 0.02 0.02) = 0.001% HE21 GLN 8 - HA PHE 70 19.51 +/- 0.62 0.004% * 0.4077% (0.79 0.02 0.02) = 0.000% HN GLU- 30 - HA PHE 70 23.95 +/- 0.40 0.001% * 0.3497% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2766 (5.48, 1.88, 38.70 ppm): 1 chemical-shift based assignment, quality = 0.961, support = 0.02, residual support = 0.02: HA TYR 86 - QB PHE 70 13.25 +/- 0.69 100.000% *100.0000% (0.96 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.75 A, eliminated. Peak unassigned. Peak 2767 (6.99, 1.88, 38.70 ppm): 5 chemical-shift based assignments, quality = 0.594, support = 4.63, residual support = 21.9: O HN PHE 70 - QB PHE 70 2.27 +/- 0.26 93.319% * 98.4880% (0.59 4.63 21.91) = 99.972% kept HE3 TRP 67 - QB PHE 70 3.74 +/- 0.38 6.427% * 0.3969% (0.55 0.02 1.41) = 0.028% HH2 TRP 50 - QB PHE 70 6.45 +/- 0.43 0.248% * 0.1748% (0.24 0.02 10.54) = 0.000% HE ARG+ 90 - QB PHE 70 14.55 +/- 0.60 0.002% * 0.7011% (0.98 0.02 0.02) = 0.000% QD TYR 97 - QB PHE 70 12.48 +/- 0.38 0.004% * 0.2392% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2768 (7.45, 1.88, 38.70 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.88, residual support = 28.8: HN VAL 71 - QB PHE 70 2.56 +/- 0.25 99.853% * 98.6445% (0.98 3.88 28.80) = 100.000% kept HN LEU 76 - QB PHE 70 8.08 +/- 0.40 0.119% * 0.1416% (0.27 0.02 0.02) = 0.000% HD21 ASN 75 - QB PHE 70 10.65 +/- 0.57 0.024% * 0.4566% (0.88 0.02 0.02) = 0.000% HE21 GLN 8 - QB PHE 70 15.63 +/- 0.59 0.002% * 0.4077% (0.78 0.02 0.02) = 0.000% HN GLU- 30 - QB PHE 70 19.00 +/- 0.33 0.001% * 0.3497% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2769 (0.29, 2.43, 62.31 ppm): 1 chemical-shift based assignment, quality = 0.681, support = 0.02, residual support = 0.02: QG1 VAL 7 - HA PHE 70 17.73 +/- 0.86 100.000% *100.0000% (0.68 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.23 A, eliminated. Peak unassigned. Peak 2770 (-0.27, 2.61, 24.71 ppm): 1 chemical-shift based assignment, quality = 0.921, support = 2.96, residual support = 28.2: HB3 LEU 76 - HA VAL 71 3.72 +/- 0.39 100.000% *100.0000% (0.92 2.96 28.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2771 (0.95, 2.61, 24.71 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 0.749, residual support = 3.43: QD2 LEU 82 - HA VAL 71 4.47 +/- 0.14 92.627% * 89.4668% (0.96 0.75 3.44) = 99.825% kept QG2 VAL 52 - HA VAL 71 7.10 +/- 0.35 6.171% * 1.9795% (0.80 0.02 0.02) = 0.147% QG2 ILE 14 - HA VAL 71 10.37 +/- 0.44 0.615% * 2.4721% (1.00 0.02 0.02) = 0.018% HB3 ARG+ 48 - HA VAL 71 11.92 +/- 0.80 0.283% * 1.7951% (0.72 0.02 0.02) = 0.006% QG2 THR 64 - HA VAL 71 12.45 +/- 0.31 0.204% * 0.6164% (0.25 0.02 0.02) = 0.002% QG2 ILE 85 - HA VAL 71 14.26 +/- 0.30 0.089% * 1.2033% (0.49 0.02 0.02) = 0.001% HG3 LYS+ 56 - HA VAL 71 20.07 +/- 1.08 0.012% * 2.4666% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2772 (5.50, 2.61, 24.71 ppm): 1 chemical-shift based assignment, quality = 0.565, support = 0.02, residual support = 0.02: HA TYR 86 - HA VAL 71 16.78 +/- 0.63 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.28 A, eliminated. Peak unassigned. Peak 2773 (7.47, 2.61, 24.71 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.69, residual support = 90.0: O HN VAL 71 - HA VAL 71 2.77 +/- 0.05 96.588% * 97.0351% (0.49 5.69 89.98) = 99.977% kept HN LEU 76 - HA VAL 71 4.94 +/- 0.36 3.253% * 0.6624% (0.94 0.02 28.22) = 0.023% HD21 ASN 75 - HA VAL 71 8.25 +/- 0.60 0.156% * 0.1559% (0.22 0.02 3.66) = 0.000% HE21 GLN 8 - HA VAL 71 17.87 +/- 0.73 0.001% * 0.5849% (0.83 0.02 0.02) = 0.000% HN GLU- 30 - HA VAL 71 22.50 +/- 0.41 0.000% * 0.6464% (0.92 0.02 0.02) = 0.000% HN TYR 31 - HA VAL 71 21.27 +/- 0.52 0.000% * 0.4530% (0.65 0.02 0.02) = 0.000% HN THR 39 - HA VAL 71 19.96 +/- 0.42 0.001% * 0.2879% (0.41 0.02 0.02) = 0.000% HN LYS+ 60 - HA VAL 71 22.02 +/- 0.56 0.000% * 0.1746% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2774 (0.75, 0.32, 22.77 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 4.76, residual support = 90.0: O T QG2 VAL 71 - QG1 VAL 71 2.04 +/- 0.06 99.977% * 99.5676% (0.98 4.76 89.98) = 100.000% kept QD1 LEU 43 - QG1 VAL 71 9.66 +/- 0.68 0.010% * 0.3261% (0.76 0.02 0.02) = 0.000% T QG1 VAL 61 - QG1 VAL 71 9.12 +/- 0.26 0.013% * 0.1064% (0.25 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2775 (0.31, 0.75, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 4.76, residual support = 90.0: O T QG1 VAL 71 - QG2 VAL 71 2.04 +/- 0.06 99.897% * 98.9673% (0.87 4.76 89.98) = 100.000% kept QD1 LEU 63 - QG2 VAL 71 6.64 +/- 0.29 0.088% * 0.4157% (0.87 0.02 0.02) = 0.000% QD1 ILE 24 - QG2 VAL 71 8.94 +/- 0.26 0.015% * 0.2333% (0.49 0.02 0.02) = 0.000% QG1 VAL 7 - QG2 VAL 71 15.54 +/- 0.60 0.001% * 0.3837% (0.80 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2776 (-0.27, 0.75, 63.23 ppm): 1 chemical-shift based assignment, quality = 0.921, support = 5.54, residual support = 28.2: HB3 LEU 76 - QG2 VAL 71 2.96 +/- 0.51 100.000% *100.0000% (0.92 5.54 28.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2777 (1.90, 0.75, 63.23 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 4.44, residual support = 90.0: O T HB VAL 71 - QG2 VAL 71 2.12 +/- 0.02 99.258% * 97.8318% (0.80 4.44 89.98) = 99.998% kept QB PHE 70 - QG2 VAL 71 5.04 +/- 0.36 0.633% * 0.1877% (0.34 0.02 28.80) = 0.001% HB2 LYS+ 17 - QG2 VAL 71 7.87 +/- 0.67 0.044% * 0.4596% (0.83 0.02 0.02) = 0.000% QB LYS+ 80 - QG2 VAL 71 7.56 +/- 0.34 0.051% * 0.3115% (0.56 0.02 0.02) = 0.000% HB3 GLU- 16 - QG2 VAL 71 9.57 +/- 0.48 0.013% * 0.1877% (0.34 0.02 0.02) = 0.000% HB VAL 7 - QG2 VAL 71 17.19 +/- 0.55 0.000% * 0.2678% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 60 - QG2 VAL 71 16.39 +/- 0.56 0.000% * 0.1877% (0.34 0.02 0.02) = 0.000% HB3 GLU- 59 - QG2 VAL 71 20.23 +/- 0.63 0.000% * 0.3115% (0.56 0.02 0.02) = 0.000% QB GLU- 6 - QG2 VAL 71 18.31 +/- 0.39 0.000% * 0.1698% (0.31 0.02 0.02) = 0.000% HB3 TYR 31 - QG2 VAL 71 18.54 +/- 0.73 0.000% * 0.0849% (0.15 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2778 (2.59, 0.75, 63.23 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 4.73, residual support = 90.0: O T HA VAL 71 - QG2 VAL 71 2.83 +/- 0.18 99.780% * 97.2523% (0.56 4.73 89.98) = 99.998% kept HB3 ASN 100 - QG2 VAL 71 8.05 +/- 0.30 0.194% * 0.6873% (0.94 0.02 0.02) = 0.001% HG3 MET 10 - QG2 VAL 71 12.70 +/- 0.55 0.014% * 0.6873% (0.94 0.02 0.02) = 0.000% T HB2 ASP- 41 - QG2 VAL 71 13.49 +/- 0.86 0.011% * 0.2020% (0.28 0.02 0.02) = 0.000% HD3 PRO 35 - QG2 VAL 71 19.65 +/- 0.24 0.001% * 0.4700% (0.65 0.02 0.02) = 0.000% HG2 MET 1 - QG2 VAL 71 28.58 +/- 2.42 0.000% * 0.7011% (0.96 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2779 (2.18, 0.75, 63.23 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 3.85, residual support = 51.2: T QB GLU- 68 - QG2 VAL 71 4.03 +/- 0.35 53.755% * 97.4749% (0.87 3.86 51.36) = 99.777% kept QG GLU- 77 - QG2 VAL 71 4.34 +/- 0.62 40.268% * 0.2393% (0.41 0.02 2.74) = 0.183% HB2 GLU- 77 - QG2 VAL 71 6.22 +/- 0.39 4.008% * 0.3765% (0.65 0.02 2.74) = 0.029% HB2 LEU 42 - QG2 VAL 71 8.80 +/- 0.44 0.503% * 0.5220% (0.89 0.02 0.02) = 0.005% HB2 LEU 82 - QG2 VAL 71 7.68 +/- 0.43 1.150% * 0.1796% (0.31 0.02 3.44) = 0.004% HB2 MET 101 - QG2 VAL 71 10.86 +/- 1.61 0.231% * 0.3295% (0.56 0.02 0.02) = 0.001% HB2 PHE 84 - QG2 VAL 71 12.17 +/- 0.64 0.074% * 0.3765% (0.65 0.02 0.02) = 0.001% QG GLU- 6 - QG2 VAL 71 17.99 +/- 0.73 0.007% * 0.3998% (0.69 0.02 0.02) = 0.000% HB2 GLU- 59 - QG2 VAL 71 20.06 +/- 0.43 0.003% * 0.1019% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2780 (1.66, 0.75, 63.23 ppm): 8 chemical-shift based assignments, quality = 0.729, support = 0.0146, residual support = 0.0146: QD LYS+ 17 - QG2 VAL 71 6.88 +/- 1.00 69.079% * 16.7154% (1.00 0.02 0.02) = 73.216% kept QB PRO 12 - QG2 VAL 71 9.15 +/- 0.38 14.207% * 12.8028% (0.76 0.02 0.02) = 11.533% QD LYS+ 11 - QG2 VAL 71 9.52 +/- 0.49 10.995% * 15.0242% (0.89 0.02 0.02) = 10.475% HB2 LEU 43 - QG2 VAL 71 11.95 +/- 0.60 2.956% * 16.6043% (0.99 0.02 0.02) = 3.113% HB3 LYS+ 55 - QG2 VAL 71 14.67 +/- 0.51 0.784% * 15.8473% (0.94 0.02 0.02) = 0.787% HG2 PRO 25 - QG2 VAL 71 15.33 +/- 0.37 0.620% * 10.8373% (0.65 0.02 0.02) = 0.426% HD3 LYS+ 55 - QG2 VAL 71 14.04 +/- 0.65 1.084% * 4.6578% (0.28 0.02 0.02) = 0.320% HB2 LYS+ 56 - QG2 VAL 71 17.46 +/- 0.60 0.274% * 7.5107% (0.45 0.02 0.02) = 0.131% Distance limit 5.50 A violated in 18 structures by 1.42 A, eliminated. Peak unassigned. Peak 2781 (0.94, 0.32, 22.77 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 2.0, residual support = 3.43: QD2 LEU 82 - QG1 VAL 71 3.41 +/- 0.27 90.773% * 95.9550% (0.87 2.00 3.44) = 99.888% kept T QG2 VAL 52 - QG1 VAL 71 5.21 +/- 0.31 7.902% * 1.0964% (0.99 0.02 0.02) = 0.099% QG2 ILE 14 - QG1 VAL 71 7.15 +/- 0.33 1.196% * 0.8033% (0.72 0.02 0.02) = 0.011% HB3 ARG+ 48 - QG1 VAL 71 11.45 +/- 0.72 0.078% * 1.1062% (1.00 0.02 0.02) = 0.001% HG3 LYS+ 56 - QG1 VAL 71 14.71 +/- 0.96 0.015% * 0.8454% (0.76 0.02 0.02) = 0.000% QD1 LEU 26 - QG1 VAL 71 12.75 +/- 0.33 0.035% * 0.1937% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2782 (1.88, 0.32, 22.77 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 4.31, residual support = 89.9: O T HB VAL 71 - QG1 VAL 71 2.12 +/- 0.01 91.401% * 94.0730% (0.34 4.31 89.98) = 99.897% kept QB PHE 70 - QG1 VAL 71 3.38 +/- 0.48 8.502% * 1.0241% (0.80 0.02 28.80) = 0.101% HB2 LYS+ 17 - QG1 VAL 71 7.57 +/- 0.65 0.051% * 1.2536% (0.98 0.02 0.02) = 0.001% T QB LYS+ 80 - QG1 VAL 71 7.63 +/- 0.32 0.044% * 1.2343% (0.96 0.02 0.02) = 0.001% T HB VAL 7 - QG1 VAL 71 14.67 +/- 0.54 0.001% * 1.1806% (0.92 0.02 0.02) = 0.000% HB3 GLU- 59 - QG1 VAL 71 18.70 +/- 0.60 0.000% * 1.2343% (0.96 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2783 (2.59, 0.32, 22.77 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 4.97, residual support = 90.0: O T HA VAL 71 - QG1 VAL 71 2.25 +/- 0.18 99.950% * 97.3835% (0.56 4.97 89.98) = 100.000% kept HB3 ASN 100 - QG1 VAL 71 8.66 +/- 0.25 0.032% * 0.6545% (0.94 0.02 0.02) = 0.000% HG3 MET 10 - QG1 VAL 71 10.90 +/- 0.46 0.009% * 0.6545% (0.94 0.02 0.02) = 0.000% HB2 ASP- 41 - QG1 VAL 71 11.24 +/- 0.78 0.008% * 0.1924% (0.28 0.02 0.02) = 0.000% HD3 PRO 35 - QG1 VAL 71 17.45 +/- 0.22 0.001% * 0.4476% (0.65 0.02 0.02) = 0.000% HG2 MET 1 - QG1 VAL 71 26.12 +/- 2.37 0.000% * 0.6677% (0.96 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2784 (2.17, 0.32, 22.77 ppm): 9 chemical-shift based assignments, quality = 0.41, support = 6.62, residual support = 51.3: QB GLU- 68 - QG1 VAL 71 4.28 +/- 0.30 75.856% * 97.4465% (0.41 6.63 51.36) = 99.858% kept HB2 LEU 82 - QG1 VAL 71 5.86 +/- 0.41 12.896% * 0.5464% (0.76 0.02 3.44) = 0.095% HB2 LEU 42 - QG1 VAL 71 6.33 +/- 0.42 8.082% * 0.3206% (0.45 0.02 0.02) = 0.035% HB2 PHE 84 - QG1 VAL 71 9.74 +/- 0.65 0.638% * 0.7087% (0.99 0.02 0.02) = 0.006% HB2 GLU- 77 - QG1 VAL 71 7.93 +/- 0.48 2.156% * 0.1592% (0.22 0.02 2.74) = 0.005% HB2 MET 101 - QG1 VAL 71 12.02 +/- 1.33 0.246% * 0.1252% (0.17 0.02 0.02) = 0.000% QG GLN 8 - QG1 VAL 71 13.51 +/- 0.44 0.082% * 0.1103% (0.15 0.02 0.02) = 0.000% QG GLU- 6 - QG1 VAL 71 15.88 +/- 0.71 0.031% * 0.1783% (0.25 0.02 0.02) = 0.000% HB2 GLU- 59 - QG1 VAL 71 18.42 +/- 0.42 0.013% * 0.4048% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2785 (3.82, 0.32, 22.77 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 9.62, residual support = 51.4: HA GLU- 68 - QG1 VAL 71 2.86 +/- 0.40 99.563% * 99.5730% (0.65 9.62 51.36) = 99.999% kept HB3 SER 21 - QG1 VAL 71 7.38 +/- 0.34 0.434% * 0.2071% (0.65 0.02 0.02) = 0.001% HA2 GLY 27 - QG1 VAL 71 17.07 +/- 0.29 0.003% * 0.2199% (0.69 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2786 (4.52, 0.32, 22.77 ppm): 2 chemical-shift based assignments, quality = 0.39, support = 0.0161, residual support = 0.0161: HB2 SER 18 - QG1 VAL 71 4.13 +/- 0.51 87.536% * 36.8188% (0.49 0.02 0.02) = 80.365% kept HA LEU 22 - QG1 VAL 71 5.83 +/- 0.34 12.464% * 63.1812% (0.83 0.02 0.02) = 19.635% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2787 (3.50, 0.75, 63.23 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 3.85, residual support = 28.2: HA LEU 76 - QG2 VAL 71 4.30 +/- 0.28 87.283% * 98.3062% (0.92 3.85 28.22) = 99.929% kept QB SER 15 - QG2 VAL 71 6.14 +/- 0.64 12.102% * 0.4801% (0.87 0.02 0.02) = 0.068% T HA GLU- 23 - QG2 VAL 71 10.88 +/- 0.32 0.355% * 0.5425% (0.98 0.02 0.02) = 0.002% T QB SER 49 - QG2 VAL 71 11.63 +/- 0.33 0.255% * 0.3580% (0.65 0.02 0.02) = 0.001% HD3 PRO 37 - QG2 VAL 71 21.70 +/- 0.31 0.006% * 0.3133% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2788 (3.85, 0.75, 63.23 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 6.21, residual support = 51.4: T HA GLU- 68 - QG2 VAL 71 2.97 +/- 0.37 99.931% * 99.3859% (0.83 6.21 51.36) = 100.000% kept HA MET 101 - QG2 VAL 71 10.70 +/- 0.69 0.067% * 0.3070% (0.80 0.02 0.02) = 0.000% HA2 GLY 27 - QG2 VAL 71 19.22 +/- 0.30 0.002% * 0.3070% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2789 (3.99, 0.75, 63.23 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.0, residual support = 58.6: T HA LYS+ 72 - QG2 VAL 71 2.98 +/- 0.15 92.279% * 98.8865% (1.00 5.01 58.58) = 99.967% kept HA SER 15 - QG2 VAL 71 4.90 +/- 0.58 7.698% * 0.3881% (0.98 0.02 0.02) = 0.033% HB2 SER 46 - QG2 VAL 71 12.12 +/- 0.67 0.021% * 0.1927% (0.49 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 71 20.78 +/- 0.44 0.001% * 0.1775% (0.45 0.02 0.02) = 0.000% HA1 GLY 5 - QG2 VAL 71 23.89 +/- 0.66 0.000% * 0.3551% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2790 (4.17, 0.75, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.725, support = 0.75, residual support = 2.07: T HA SER 19 - QG2 VAL 71 4.19 +/- 0.44 99.957% * 97.4026% (0.72 0.75 2.07) = 99.999% kept T HA PRO 25 - QG2 VAL 71 15.53 +/- 0.35 0.043% * 2.5974% (0.72 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2791 (4.54, 0.75, 63.23 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 0.02, residual support = 0.02: HA LYS+ 17 - QG2 VAL 71 7.24 +/- 0.57 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 1.74 A, eliminated. Peak unassigned. Peak 2792 (6.45, 0.75, 63.23 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 2.74, residual support = 2.74: HN GLU- 77 - QG2 VAL 71 4.82 +/- 0.33 100.000% *100.0000% (0.25 2.74 2.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2793 (5.47, 0.32, 22.77 ppm): 1 chemical-shift based assignment, quality = 0.41, support = 0.02, residual support = 0.02: HA TYR 86 - QG1 VAL 71 13.90 +/- 0.55 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.40 A, eliminated. Peak unassigned. Peak 2794 (6.39, 0.32, 22.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2795 (7.05, 0.32, 22.77 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 0.0192, residual support = 0.0192: HN LYS+ 17 - QG1 VAL 71 6.90 +/- 0.40 88.935% * 64.1636% (0.96 0.02 0.02) = 95.985% kept QE PHE 32 - QG1 VAL 71 10.06 +/- 0.26 9.777% * 22.6789% (0.34 0.02 0.02) = 3.730% HD2 HIS 99 - QG1 VAL 71 14.29 +/- 1.15 1.288% * 13.1575% (0.20 0.02 0.02) = 0.285% Distance limit 5.50 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 2796 (7.18, 0.32, 22.77 ppm): 2 chemical-shift based assignments, quality = 0.183, support = 0.0119, residual support = 0.0119: HD1 TRP 50 - QG1 VAL 71 7.34 +/- 0.40 82.247% * 23.9476% (0.31 0.02 0.02) = 59.331% kept QD TYR 45 - QG1 VAL 71 9.56 +/- 0.40 17.753% * 76.0524% (0.98 0.02 0.02) = 40.669% Distance limit 5.50 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 2797 (7.08, 0.75, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 0.0183, residual support = 0.0183: HN LYS+ 17 - QG2 VAL 71 6.53 +/- 0.48 84.989% * 64.8701% (0.41 0.02 0.02) = 91.270% kept HD22 ASN 69 - QG2 VAL 71 8.91 +/- 0.42 15.011% * 35.1299% (0.22 0.02 9.15) = 8.730% Distance limit 5.34 A violated in 19 structures by 1.19 A, eliminated. Peak unassigned. Peak 2798 (7.18, 0.75, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.187, support = 0.0121, residual support = 0.0121: HD1 TRP 50 - QG2 VAL 71 8.18 +/- 0.37 82.993% * 23.9476% (0.31 0.02 0.02) = 60.577% kept QD TYR 45 - QG2 VAL 71 10.73 +/- 0.37 17.007% * 76.0524% (0.98 0.02 0.02) = 39.423% Distance limit 5.50 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 2799 (7.48, 0.75, 63.23 ppm): 7 chemical-shift based assignments, quality = 0.51, support = 2.46, residual support = 16.1: HN LEU 76 - QG2 VAL 71 4.39 +/- 0.28 20.310% * 82.6308% (0.89 4.32 28.22) = 56.961% kept HN VAL 71 - QG2 VAL 71 3.36 +/- 0.36 79.672% * 15.9165% (0.14 5.52 89.98) = 43.039% HN THR 39 - QG2 VAL 71 18.06 +/- 0.38 0.003% * 0.3698% (0.87 0.02 0.02) = 0.000% HN LYS+ 60 - QG2 VAL 71 17.63 +/- 0.43 0.004% * 0.2929% (0.69 0.02 0.02) = 0.000% HN TYR 31 - QG2 VAL 71 18.83 +/- 0.40 0.003% * 0.4226% (0.99 0.02 0.02) = 0.000% HE21 GLN 8 - QG2 VAL 71 16.87 +/- 0.66 0.005% * 0.1600% (0.37 0.02 0.02) = 0.000% HN GLU- 30 - QG2 VAL 71 19.60 +/- 0.28 0.002% * 0.2075% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2800 (7.48, 0.32, 22.77 ppm): 7 chemical-shift based assignments, quality = 0.135, support = 5.75, residual support = 89.9: HN VAL 71 - QG1 VAL 71 2.54 +/- 0.43 98.121% * 90.0366% (0.14 5.75 89.98) = 99.956% kept HN LEU 76 - QG1 VAL 71 5.37 +/- 0.40 1.867% * 2.0759% (0.89 0.02 28.22) = 0.044% HN THR 39 - QG1 VAL 71 15.63 +/- 0.39 0.002% * 2.0078% (0.87 0.02 0.02) = 0.000% HN TYR 31 - QG1 VAL 71 16.35 +/- 0.38 0.002% * 2.2942% (0.99 0.02 0.02) = 0.000% HN LYS+ 60 - QG1 VAL 71 16.08 +/- 0.42 0.002% * 1.5900% (0.69 0.02 0.02) = 0.000% HE21 GLN 8 - QG1 VAL 71 14.71 +/- 0.63 0.004% * 0.8687% (0.37 0.02 0.02) = 0.000% HN GLU- 30 - QG1 VAL 71 17.21 +/- 0.26 0.001% * 1.1267% (0.49 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2801 (7.71, 0.32, 22.77 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 6.48, residual support = 58.6: HN LYS+ 72 - QG1 VAL 71 4.04 +/- 0.28 100.000% *100.0000% (0.69 6.48 58.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2802 (7.72, 0.75, 63.23 ppm): 1 chemical-shift based assignment, quality = 0.996, support = 7.39, residual support = 58.6: HN LYS+ 72 - QG2 VAL 71 2.59 +/- 0.41 100.000% *100.0000% (1.00 7.39 58.58) = 100.000% kept Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2803 (10.49, 0.75, 63.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2804 (10.46, 0.32, 22.77 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 3.8, residual support = 13.9: HE1 TRP 67 - QG1 VAL 71 2.84 +/- 0.25 100.000% *100.0000% (0.52 3.80 13.88) = 100.000% kept Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2806 (0.31, 1.91, 32.15 ppm): 8 chemical-shift based assignments, quality = 0.85, support = 4.31, residual support = 90.0: O T QG1 VAL 71 - HB VAL 71 2.12 +/- 0.01 99.728% * 98.4636% (0.85 4.31 89.98) = 99.999% kept QD1 LEU 63 - HB VAL 71 6.78 +/- 0.33 0.098% * 0.4566% (0.85 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 ARG+ 53 6.60 +/- 0.32 0.114% * 0.1154% (0.21 0.02 1.47) = 0.000% QD1 ILE 24 - HB3 ARG+ 53 7.86 +/- 0.53 0.042% * 0.0648% (0.12 0.02 0.02) = 0.000% QD1 ILE 24 - HB VAL 71 9.89 +/- 0.23 0.010% * 0.2562% (0.48 0.02 0.02) = 0.000% QG1 VAL 71 - HB3 ARG+ 53 11.10 +/- 0.53 0.005% * 0.1154% (0.21 0.02 0.02) = 0.000% QG1 VAL 7 - HB3 ARG+ 53 13.97 +/- 0.85 0.001% * 0.1065% (0.20 0.02 0.02) = 0.000% QG1 VAL 7 - HB VAL 71 17.60 +/- 0.71 0.000% * 0.4215% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2807 (0.75, 1.91, 32.15 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 4.44, residual support = 90.0: O T QG2 VAL 71 - HB VAL 71 2.12 +/- 0.02 99.948% * 99.3076% (0.96 4.44 89.98) = 100.000% kept QG1 VAL 61 - HB3 ARG+ 53 8.12 +/- 0.84 0.041% * 0.0288% (0.06 0.02 0.02) = 0.000% QD1 LEU 43 - HB VAL 71 12.35 +/- 0.77 0.003% * 0.3487% (0.75 0.02 0.02) = 0.000% QG1 VAL 61 - HB VAL 71 12.20 +/- 0.35 0.003% * 0.1138% (0.24 0.02 0.02) = 0.000% QD1 LEU 43 - HB3 ARG+ 53 11.91 +/- 0.43 0.003% * 0.0881% (0.19 0.02 0.02) = 0.000% QG2 VAL 71 - HB3 ARG+ 53 12.98 +/- 0.65 0.002% * 0.1130% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.45, 1.91, 32.15 ppm): 12 chemical-shift based assignments, quality = 0.905, support = 5.05, residual support = 90.0: O HN VAL 71 - HB VAL 71 2.36 +/- 0.55 97.756% * 98.1615% (0.90 5.05 89.98) = 99.995% kept HN LEU 76 - HB VAL 71 6.59 +/- 0.85 2.152% * 0.2215% (0.52 0.02 28.22) = 0.005% HD21 ASN 75 - HB VAL 71 9.43 +/- 0.80 0.076% * 0.2724% (0.63 0.02 3.66) = 0.000% HN VAL 71 - HB3 ARG+ 53 13.02 +/- 0.64 0.008% * 0.0982% (0.23 0.02 0.02) = 0.000% HE21 GLN 8 - HB VAL 71 19.46 +/- 1.01 0.001% * 0.4128% (0.96 0.02 0.02) = 0.000% HN GLU- 30 - HB3 ARG+ 53 16.18 +/- 0.95 0.002% * 0.0982% (0.23 0.02 0.02) = 0.000% HN GLU- 30 - HB VAL 71 22.44 +/- 0.29 0.000% * 0.3887% (0.90 0.02 0.02) = 0.000% HN TYR 31 - HB3 ARG+ 53 14.73 +/- 0.85 0.003% * 0.0237% (0.06 0.02 0.02) = 0.000% HE21 GLN 8 - HB3 ARG+ 53 20.94 +/- 0.83 0.000% * 0.1043% (0.24 0.02 0.02) = 0.000% HN TYR 31 - HB VAL 71 21.35 +/- 0.42 0.000% * 0.0937% (0.22 0.02 0.02) = 0.000% HN LEU 76 - HB3 ARG+ 53 19.79 +/- 0.52 0.001% * 0.0560% (0.13 0.02 0.02) = 0.000% HD21 ASN 75 - HB3 ARG+ 53 22.93 +/- 0.79 0.000% * 0.0688% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.71, 1.91, 32.15 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 5.83, residual support = 58.6: HN LYS+ 72 - HB VAL 71 3.12 +/- 0.51 99.987% * 99.9133% (0.75 5.83 58.58) = 100.000% kept HN LYS+ 72 - HB3 ARG+ 53 15.23 +/- 0.71 0.013% * 0.0867% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2810 (0.75, 3.99, 59.09 ppm): 3 chemical-shift based assignments, quality = 0.957, support = 5.01, residual support = 58.6: T QG2 VAL 71 - HA LYS+ 72 2.98 +/- 0.15 99.987% * 99.5554% (0.96 5.01 58.58) = 100.000% kept QD1 LEU 43 - HA LYS+ 72 14.25 +/- 0.62 0.009% * 0.3300% (0.79 0.02 0.02) = 0.000% QG1 VAL 61 - HA LYS+ 72 16.04 +/- 0.31 0.004% * 0.1146% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2811 (1.44, 1.85, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 4.61, residual support = 75.6: O HG3 LYS+ 72 - QB LYS+ 72 2.44 +/- 0.04 99.875% * 98.4303% (0.79 4.61 75.59) = 99.999% kept HB3 ASN 74 - QB LYS+ 72 7.65 +/- 0.37 0.114% * 0.4788% (0.89 0.02 1.95) = 0.001% HB2 LEU 63 - QB LYS+ 72 11.64 +/- 0.33 0.009% * 0.5050% (0.94 0.02 0.02) = 0.000% HB3 GLU- 23 - QB LYS+ 72 16.04 +/- 0.34 0.001% * 0.3022% (0.56 0.02 0.02) = 0.000% HB3 PHE 84 - QB LYS+ 72 16.46 +/- 0.65 0.001% * 0.1648% (0.31 0.02 0.02) = 0.000% HG13 ILE 38 - QB LYS+ 72 24.39 +/- 0.70 0.000% * 0.1189% (0.22 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2812 (1.55, 1.85, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.972, support = 4.01, residual support = 75.6: O HG2 LYS+ 72 - QB LYS+ 72 2.20 +/- 0.01 99.999% * 99.3402% (0.97 4.01 75.59) = 100.000% kept HG12 ILE 85 - QB LYS+ 72 17.34 +/- 0.35 0.000% * 0.4875% (0.96 0.02 0.02) = 0.000% QG ARG+ 90 - QB LYS+ 72 18.74 +/- 0.81 0.000% * 0.1723% (0.34 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2813 (2.99, 1.55, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 2.08, residual support = 75.6: O QE LYS+ 72 - HG2 LYS+ 72 3.23 +/- 0.14 97.988% * 97.4947% (0.98 2.08 75.59) = 99.994% kept HB3 ASN 69 - HG2 LYS+ 72 6.32 +/- 0.27 1.847% * 0.2613% (0.27 0.02 20.52) = 0.005% QE LYS+ 20 - HG2 LYS+ 72 9.67 +/- 0.62 0.156% * 0.6456% (0.67 0.02 0.02) = 0.001% QE LYS+ 11 - HG2 LYS+ 72 15.97 +/- 0.97 0.007% * 0.9212% (0.96 0.02 0.02) = 0.000% HB2 TYR 97 - HG2 LYS+ 72 18.96 +/- 0.36 0.002% * 0.5321% (0.55 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG2 LYS+ 72 29.48 +/- 1.80 0.000% * 0.1450% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2814 (2.99, 1.45, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 2.39, residual support = 75.6: O QE LYS+ 72 - HG3 LYS+ 72 2.13 +/- 0.13 99.467% * 97.3501% (0.98 2.39 75.59) = 99.999% kept HB3 ASN 69 - HG3 LYS+ 72 6.39 +/- 0.20 0.146% * 0.2272% (0.27 0.02 20.52) = 0.000% QE LYS+ 20 - HG3 LYS+ 17 6.37 +/- 1.11 0.305% * 0.0884% (0.11 0.02 3.08) = 0.000% QE LYS+ 20 - HG3 LYS+ 72 9.18 +/- 0.66 0.020% * 0.5614% (0.67 0.02 0.02) = 0.000% QE LYS+ 11 - HG3 LYS+ 17 8.50 +/- 0.78 0.033% * 0.1261% (0.15 0.02 0.02) = 0.000% QE LYS+ 72 - HG3 LYS+ 17 8.71 +/- 0.80 0.026% * 0.1284% (0.15 0.02 0.02) = 0.000% QE LYS+ 11 - HG3 LYS+ 72 14.47 +/- 0.99 0.001% * 0.8011% (0.96 0.02 0.02) = 0.000% HB2 TYR 97 - HG3 LYS+ 72 17.37 +/- 0.35 0.000% * 0.4627% (0.55 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 17 13.75 +/- 0.84 0.002% * 0.0358% (0.04 0.02 0.02) = 0.000% HB2 TYR 97 - HG3 LYS+ 17 15.71 +/- 1.14 0.001% * 0.0728% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG3 LYS+ 72 28.08 +/- 1.75 0.000% * 0.1261% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG3 LYS+ 17 24.29 +/- 1.42 0.000% * 0.0199% (0.02 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2815 (3.98, 1.45, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.785, support = 4.73, residual support = 75.6: O T HA LYS+ 72 - HG3 LYS+ 72 2.90 +/- 0.07 98.820% * 98.8476% (0.78 4.73 75.59) = 99.998% kept HA SER 15 - HG3 LYS+ 72 8.18 +/- 0.66 0.243% * 0.4529% (0.85 0.02 0.02) = 0.001% HA SER 15 - HG3 LYS+ 17 6.51 +/- 0.57 0.891% * 0.0713% (0.13 0.02 23.18) = 0.001% HA LYS+ 72 - HG3 LYS+ 17 11.65 +/- 1.01 0.027% * 0.0658% (0.12 0.02 0.02) = 0.000% HB THR 51 - HG3 LYS+ 72 14.14 +/- 0.25 0.007% * 0.0806% (0.15 0.02 0.02) = 0.000% HB2 SER 46 - HG3 LYS+ 72 14.51 +/- 0.65 0.007% * 0.0806% (0.15 0.02 0.02) = 0.000% HB THR 51 - HG3 LYS+ 17 17.08 +/- 0.65 0.002% * 0.0127% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 17 17.95 +/- 1.08 0.002% * 0.0111% (0.02 0.02 0.02) = 0.000% HA1 GLY 5 - HG3 LYS+ 72 31.05 +/- 0.91 0.000% * 0.2541% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 72 26.67 +/- 0.55 0.000% * 0.0707% (0.13 0.02 0.02) = 0.000% HB2 SER 46 - HG3 LYS+ 17 20.48 +/- 1.42 0.001% * 0.0127% (0.02 0.02 0.02) = 0.000% HA1 GLY 5 - HG3 LYS+ 17 26.70 +/- 1.29 0.000% * 0.0400% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2816 (3.98, 1.55, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 4.13, residual support = 75.6: O T HA LYS+ 72 - HG2 LYS+ 72 3.74 +/- 0.07 99.446% * 98.9251% (0.78 4.13 75.59) = 99.997% kept HA SER 15 - HG2 LYS+ 72 9.26 +/- 0.68 0.500% * 0.5185% (0.85 0.02 0.02) = 0.003% HB THR 51 - HG2 LYS+ 72 14.52 +/- 0.41 0.030% * 0.0922% (0.15 0.02 0.02) = 0.000% HB2 SER 46 - HG2 LYS+ 72 15.16 +/- 0.61 0.023% * 0.0922% (0.15 0.02 0.02) = 0.000% HA1 GLY 5 - HG2 LYS+ 72 32.58 +/- 0.99 0.000% * 0.2910% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 LYS+ 72 27.66 +/- 0.60 0.001% * 0.0809% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2817 (4.31, 1.85, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 4.18, residual support = 44.1: HA ASP- 73 - QB LYS+ 72 3.96 +/- 0.02 99.952% * 98.2286% (0.72 4.18 44.14) = 100.000% kept HA PRO 12 - QB LYS+ 72 14.52 +/- 0.50 0.042% * 0.1135% (0.17 0.02 0.02) = 0.000% HA PHE 28 - QB LYS+ 72 23.70 +/- 0.26 0.002% * 0.4451% (0.68 0.02 0.02) = 0.000% HA ALA 2 - QB LYS+ 72 31.59 +/- 1.70 0.000% * 0.6422% (0.98 0.02 0.02) = 0.000% HA ILE 38 - QB LYS+ 72 23.84 +/- 0.29 0.002% * 0.1000% (0.15 0.02 0.02) = 0.000% HB THR 4 - QB LYS+ 72 30.38 +/- 2.08 0.001% * 0.2905% (0.44 0.02 0.02) = 0.000% HA THR 4 - QB LYS+ 72 30.29 +/- 1.02 0.001% * 0.1802% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2818 (4.44, 1.85, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.134, support = 3.01, residual support = 20.5: HA ASN 69 - QB LYS+ 72 3.31 +/- 0.45 99.336% * 82.8322% (0.13 3.01 20.52) = 99.982% kept HA TRP 67 - QB LYS+ 72 7.97 +/- 0.30 0.572% * 2.2991% (0.56 0.02 0.02) = 0.016% HB THR 64 - QB LYS+ 72 13.84 +/- 0.40 0.023% * 3.7487% (0.91 0.02 0.02) = 0.001% HA ASN 100 - QB LYS+ 72 11.86 +/- 0.31 0.060% * 0.6266% (0.15 0.02 0.02) = 0.000% HA1 GLY 98 - QB LYS+ 72 18.13 +/- 0.20 0.005% * 1.8206% (0.44 0.02 0.02) = 0.000% HA VAL 61 - QB LYS+ 72 19.33 +/- 0.37 0.003% * 1.8206% (0.44 0.02 0.02) = 0.000% HA TYR 31 - QB LYS+ 72 24.25 +/- 0.41 0.001% * 3.1035% (0.76 0.02 0.02) = 0.000% HA GLU- 6 - QB LYS+ 72 25.26 +/- 0.54 0.001% * 3.7487% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2819 (7.71, 3.99, 59.09 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 6.18, residual support = 75.6: O HN LYS+ 72 - HA LYS+ 72 2.80 +/- 0.03 100.000% *100.0000% (0.83 6.18 75.59) = 100.000% kept Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2820 (8.56, 3.99, 59.09 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 5.46, residual support = 44.1: O HN ASP- 73 - HA LYS+ 72 3.54 +/- 0.02 99.951% * 99.1353% (0.76 5.46 44.14) = 100.000% kept HN VAL 94 - HA LYS+ 72 12.80 +/- 0.41 0.046% * 0.4386% (0.91 0.02 0.02) = 0.000% HN PHE 9 - HA LYS+ 72 19.40 +/- 0.32 0.004% * 0.4261% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2821 (7.71, 1.85, 32.67 ppm): 1 chemical-shift based assignment, quality = 0.601, support = 5.94, residual support = 75.6: O HN LYS+ 72 - QB LYS+ 72 2.42 +/- 0.10 100.000% *100.0000% (0.60 5.94 75.59) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2822 (8.55, 1.85, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.957, support = 6.26, residual support = 44.1: HN ASP- 73 - QB LYS+ 72 2.97 +/- 0.06 99.977% * 99.4444% (0.96 6.26 44.14) = 100.000% kept HN VAL 94 - QB LYS+ 72 12.17 +/- 0.35 0.022% * 0.2262% (0.68 0.02 0.02) = 0.000% HN PHE 9 - QB LYS+ 72 18.59 +/- 0.30 0.002% * 0.3294% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2823 (7.71, 1.45, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 5.85, residual support = 75.6: HN LYS+ 72 - HG3 LYS+ 72 2.09 +/- 0.22 99.992% * 99.9463% (0.82 5.85 75.59) = 100.000% kept HN LYS+ 72 - HG3 LYS+ 17 10.65 +/- 0.97 0.008% * 0.0537% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2824 (7.71, 1.55, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 5.23, residual support = 75.6: HN LYS+ 72 - HG2 LYS+ 72 3.39 +/- 0.19 100.000% *100.0000% (0.82 5.23 75.59) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2825 (8.55, 1.45, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.68, residual support = 44.1: HN ASP- 73 - HG3 LYS+ 72 4.38 +/- 0.18 99.494% * 99.0760% (0.95 4.68 44.14) = 99.999% kept HN VAL 94 - HG3 LYS+ 72 13.34 +/- 0.28 0.128% * 0.3016% (0.67 0.02 0.02) = 0.000% HN ASP- 73 - HG3 LYS+ 17 12.74 +/- 1.02 0.193% * 0.0667% (0.15 0.02 0.02) = 0.000% HN PHE 9 - HG3 LYS+ 72 19.57 +/- 0.26 0.013% * 0.4391% (0.98 0.02 0.02) = 0.000% HN PHE 9 - HG3 LYS+ 17 14.96 +/- 1.02 0.075% * 0.0691% (0.15 0.02 0.02) = 0.000% HN VAL 94 - HG3 LYS+ 17 14.40 +/- 1.26 0.097% * 0.0475% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2826 (7.66, 4.32, 56.96 ppm): 1 chemical-shift based assignment, quality = 0.785, support = 2.0, residual support = 2.0: HN ASN 75 - HA ASP- 73 3.98 +/- 0.05 100.000% *100.0000% (0.78 2.00 2.00) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2827 (8.55, 4.32, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.972, support = 5.41, residual support = 20.3: O HN ASP- 73 - HA ASP- 73 2.74 +/- 0.03 99.981% * 99.4912% (0.97 5.41 20.34) = 100.000% kept HN VAL 94 - HA ASP- 73 11.59 +/- 0.44 0.018% * 0.1663% (0.44 0.02 0.02) = 0.000% HN PHE 9 - HA ASP- 73 19.91 +/- 0.30 0.001% * 0.3425% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2828 (6.75, 4.32, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.634, support = 5.07, residual support = 19.3: O HN ASN 74 - HA ASP- 73 3.63 +/- 0.01 99.989% * 99.4928% (0.63 5.07 19.34) = 100.000% kept QE TYR 97 - HA ASP- 73 16.70 +/- 0.37 0.011% * 0.5072% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2829 (2.12, 1.43, 39.10 ppm): 8 chemical-shift based assignments, quality = 0.757, support = 2.44, residual support = 40.7: O T HB2 ASN 74 - HB3 ASN 74 1.75 +/- 0.00 99.720% * 95.9246% (0.76 2.44 40.72) = 99.997% kept HB3 MET 101 - HB3 ASN 74 9.65 +/- 2.17 0.279% * 0.8942% (0.86 0.02 0.02) = 0.003% QB MET 10 - HB3 ASN 74 12.38 +/- 0.53 0.001% * 1.0218% (0.98 0.02 0.02) = 0.000% HB ILE 85 - HB3 ASN 74 13.68 +/- 0.51 0.000% * 0.8611% (0.83 0.02 0.02) = 0.000% QG GLN 8 - HB3 ASN 74 16.45 +/- 0.69 0.000% * 0.3516% (0.34 0.02 0.02) = 0.000% HB2 GLU- 16 - HB3 ASN 74 16.80 +/- 0.59 0.000% * 0.1591% (0.15 0.02 0.02) = 0.000% HB3 PRO 37 - HB3 ASN 74 26.38 +/- 0.95 0.000% * 0.2040% (0.20 0.02 0.02) = 0.000% HB2 MET 1 - HB3 ASN 74 33.39 +/- 2.24 0.000% * 0.5836% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2830 (0.61, 1.43, 39.10 ppm): 4 chemical-shift based assignments, quality = 0.86, support = 2.25, residual support = 13.4: T QD1 ILE 96 - HB3 ASN 74 3.10 +/- 0.38 98.086% * 97.7963% (0.86 2.25 13.41) = 99.982% kept QD1 LEU 42 - HB3 ASN 74 7.11 +/- 0.87 1.856% * 0.9251% (0.91 0.02 0.02) = 0.018% T HB2 LEU 22 - HB3 ASN 74 11.91 +/- 0.81 0.049% * 0.2786% (0.28 0.02 0.02) = 0.000% QG2 ILE 24 - HB3 ASN 74 15.24 +/- 0.55 0.009% * 0.9999% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2831 (0.40, 1.43, 39.10 ppm): 2 chemical-shift based assignments, quality = 0.68, support = 4.89, residual support = 46.9: QD2 LEU 76 - HB3 ASN 74 2.58 +/- 0.80 79.114% * 99.4101% (0.68 4.90 46.94) = 99.844% kept T QD1 LEU 76 - HB3 ASN 74 3.75 +/- 0.53 20.886% * 0.5899% (0.99 0.02 46.94) = 0.156% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2832 (1.42, 2.13, 39.10 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 2.44, residual support = 40.7: O T HB3 ASN 74 - HB2 ASN 74 1.75 +/- 0.00 99.989% * 97.9007% (0.72 2.44 40.72) = 100.000% kept HG3 LYS+ 72 - HB2 ASN 74 8.10 +/- 0.39 0.011% * 0.1708% (0.15 0.02 1.95) = 0.000% HB2 LEU 63 - HB2 ASN 74 12.89 +/- 0.58 0.001% * 0.7163% (0.64 0.02 0.02) = 0.000% HG13 ILE 38 - HB2 ASN 74 25.21 +/- 1.06 0.000% * 0.9930% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 ASN 74 22.33 +/- 0.78 0.000% * 0.2191% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2833 (0.97, 2.13, 39.10 ppm): 8 chemical-shift based assignments, quality = 0.757, support = 2.09, residual support = 46.9: HG LEU 76 - HB2 ASN 74 3.15 +/- 0.94 84.781% * 94.9492% (0.76 2.09 46.94) = 99.943% kept T QD2 LEU 82 - HB2 ASN 74 4.82 +/- 0.21 15.098% * 0.2969% (0.25 0.02 0.02) = 0.056% T QG2 ILE 85 - HB2 ASN 74 13.25 +/- 0.32 0.034% * 1.1672% (0.97 0.02 0.02) = 0.000% T QG2 ILE 14 - HB2 ASN 74 12.37 +/- 0.57 0.056% * 0.4469% (0.37 0.02 0.02) = 0.000% QG2 THR 64 - HB2 ASN 74 15.43 +/- 0.55 0.014% * 1.1492% (0.96 0.02 0.02) = 0.000% QG1 VAL 40 - HB2 ASN 74 15.72 +/- 0.55 0.013% * 0.9101% (0.76 0.02 0.02) = 0.000% QD1 ILE 38 - HB2 ASN 74 20.03 +/- 0.88 0.003% * 0.6742% (0.56 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HB2 ASN 74 23.12 +/- 1.31 0.001% * 0.4062% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2834 (0.61, 2.13, 39.10 ppm): 4 chemical-shift based assignments, quality = 0.86, support = 2.25, residual support = 13.4: T QD1 ILE 96 - HB2 ASN 74 3.05 +/- 0.31 98.379% * 97.7963% (0.86 2.25 13.41) = 99.985% kept QD1 LEU 42 - HB2 ASN 74 6.45 +/- 0.57 1.559% * 0.9251% (0.91 0.02 0.02) = 0.015% HB2 LEU 22 - HB2 ASN 74 11.17 +/- 0.65 0.053% * 0.2786% (0.28 0.02 0.02) = 0.000% QG2 ILE 24 - HB2 ASN 74 14.76 +/- 0.55 0.009% * 0.9999% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2835 (0.41, 2.13, 39.10 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 4.19, residual support = 46.9: T QD2 LEU 76 - HB2 ASN 74 2.30 +/- 0.41 78.421% * 99.4729% (0.86 4.20 46.94) = 99.854% kept T QD1 LEU 76 - HB2 ASN 74 3.05 +/- 0.58 21.579% * 0.5271% (0.96 0.02 46.94) = 0.146% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2836 (4.46, 1.43, 39.10 ppm): 10 chemical-shift based assignments, quality = 0.757, support = 3.2, residual support = 40.7: O T HA ASN 74 - HB3 ASN 74 2.71 +/- 0.13 99.599% * 96.0422% (0.76 3.20 40.72) = 99.997% kept T HA ASN 100 - HB3 ASN 74 7.21 +/- 0.97 0.358% * 0.6554% (0.83 0.02 0.02) = 0.002% HA ASN 69 - HB3 ASN 74 10.39 +/- 0.70 0.040% * 0.6283% (0.79 0.02 0.02) = 0.000% HA VAL 61 - HB3 ASN 74 21.81 +/- 0.66 0.000% * 0.7829% (0.99 0.02 0.02) = 0.000% HB THR 64 - HB3 ASN 74 18.83 +/- 0.77 0.001% * 0.1747% (0.22 0.02 0.02) = 0.000% HA VAL 7 - HB3 ASN 74 20.65 +/- 0.58 0.001% * 0.2676% (0.34 0.02 0.02) = 0.000% HA TYR 31 - HB3 ASN 74 24.23 +/- 0.70 0.000% * 0.6554% (0.83 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 ASN 74 23.57 +/- 0.70 0.000% * 0.4442% (0.56 0.02 0.02) = 0.000% HA GLU- 6 - HB3 ASN 74 22.82 +/- 0.90 0.000% * 0.1747% (0.22 0.02 0.02) = 0.000% HA MET 1 - HB3 ASN 74 33.10 +/- 1.92 0.000% * 0.1747% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2837 (6.72, 2.53, 37.74 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 3.68, residual support = 104.8: O HD22 ASN 75 - HB3 ASN 75 3.83 +/- 0.24 91.610% * 98.3993% (0.63 3.69 104.83) = 99.957% kept HN ASN 74 - HB3 ASN 75 5.80 +/- 0.24 8.344% * 0.4673% (0.55 0.02 36.89) = 0.043% QE TYR 97 - HB3 ASN 75 14.03 +/- 0.82 0.044% * 0.3098% (0.37 0.02 0.02) = 0.000% QE TYR 31 - HB3 ASN 75 24.88 +/- 1.71 0.002% * 0.8236% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2838 (7.45, 2.53, 37.74 ppm): 6 chemical-shift based assignments, quality = 0.263, support = 4.43, residual support = 36.6: HN LEU 76 - HB3 ASN 75 2.52 +/- 0.62 65.351% * 49.2728% (0.40 6.79 56.15) = 65.172% kept O HD21 ASN 75 - HB3 ASN 75 2.93 +/- 0.49 34.619% * 49.7062% (0.75 3.69 104.83) = 34.828% HN VAL 71 - HB3 ASN 75 8.93 +/- 0.25 0.030% * 0.3460% (0.96 0.02 3.66) = 0.000% HE21 GLN 8 - HB3 ASN 75 21.12 +/- 1.10 0.000% * 0.3258% (0.90 0.02 0.02) = 0.000% HN GLU- 30 - HB3 ASN 75 27.54 +/- 0.83 0.000% * 0.2948% (0.82 0.02 0.02) = 0.000% HN TYR 31 - HB3 ASN 75 26.62 +/- 0.92 0.000% * 0.0545% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2839 (7.67, 2.53, 37.74 ppm): 1 chemical-shift based assignment, quality = 0.961, support = 5.71, residual support = 104.8: O HN ASN 75 - HB3 ASN 75 3.99 +/- 0.07 100.000% *100.0000% (0.96 5.71 104.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2840 (6.71, 2.87, 37.74 ppm): 4 chemical-shift based assignments, quality = 0.818, support = 4.07, residual support = 104.8: O HD22 ASN 75 - HB2 ASN 75 3.67 +/- 0.27 88.363% * 99.0902% (0.82 4.08 104.83) = 99.971% kept HN ASN 74 - HB2 ASN 75 5.19 +/- 0.18 11.604% * 0.2185% (0.37 0.02 36.89) = 0.029% QE TYR 97 - HB2 ASN 75 13.91 +/- 0.53 0.032% * 0.1296% (0.22 0.02 0.02) = 0.000% QE TYR 31 - HB2 ASN 75 24.96 +/- 1.67 0.001% * 0.5618% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2841 (7.68, 2.87, 37.74 ppm): 1 chemical-shift based assignment, quality = 0.673, support = 6.29, residual support = 104.8: O HN ASN 75 - HB2 ASN 75 3.43 +/- 0.28 100.000% *100.0000% (0.67 6.29 104.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2842 (7.46, 2.87, 37.74 ppm): 7 chemical-shift based assignments, quality = 0.347, support = 4.29, residual support = 32.7: HN LEU 76 - HB2 ASN 75 2.70 +/- 0.51 41.951% * 65.2838% (0.59 7.36 56.15) = 58.297% kept O HD21 ASN 75 - HB2 ASN 75 2.58 +/- 0.56 58.020% * 33.7669% (0.55 4.08 104.83) = 41.703% HN VAL 71 - HB2 ASN 75 8.93 +/- 0.15 0.029% * 0.2539% (0.85 0.02 3.66) = 0.000% HE21 GLN 8 - HB2 ASN 75 20.98 +/- 1.00 0.000% * 0.2920% (0.98 0.02 0.02) = 0.000% HN GLU- 30 - HB2 ASN 75 27.86 +/- 0.60 0.000% * 0.2824% (0.95 0.02 0.02) = 0.000% HN TYR 31 - HB2 ASN 75 26.83 +/- 0.58 0.000% * 0.0814% (0.27 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 75 26.39 +/- 0.43 0.000% * 0.0396% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2843 (7.46, 4.25, 54.11 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 6.64, residual support = 56.1: O HN LEU 76 - HA ASN 75 3.65 +/- 0.00 44.621% * 98.5714% (0.77 6.65 56.15) = 99.823% kept HD21 ASN 75 - HA ASN 75 3.54 +/- 0.71 54.554% * 0.1390% (0.36 0.02 104.83) = 0.172% HN VAL 71 - HA ASN 75 7.11 +/- 0.18 0.823% * 0.2544% (0.66 0.02 3.66) = 0.005% HE21 GLN 8 - HA ASN 75 21.96 +/- 0.79 0.001% * 0.3574% (0.93 0.02 0.02) = 0.000% HN GLU- 30 - HA ASN 75 27.56 +/- 0.45 0.000% * 0.3695% (0.96 0.02 0.02) = 0.000% HN TYR 31 - HA ASN 75 26.51 +/- 0.55 0.000% * 0.1660% (0.43 0.02 0.02) = 0.000% HN THR 39 - HA ASN 75 25.44 +/- 0.34 0.000% * 0.0923% (0.24 0.02 0.02) = 0.000% HN LYS+ 60 - HA ASN 75 25.98 +/- 0.56 0.000% * 0.0501% (0.13 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2844 (7.68, 4.25, 54.11 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 5.52, residual support = 104.8: O HN ASN 75 - HA ASN 75 2.18 +/- 0.01 100.000% *100.0000% (0.66 5.52 104.83) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2845 (5.50, 1.43, 39.10 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 0.02, residual support = 0.02: HA TYR 86 - HB3 ASN 74 16.65 +/- 0.79 100.000% *100.0000% (0.79 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.15 A, eliminated. Peak unassigned. Peak 2846 (6.76, 1.43, 39.10 ppm): 3 chemical-shift based assignments, quality = 0.276, support = 4.12, residual support = 40.7: O HN ASN 74 - HB3 ASN 74 3.22 +/- 0.53 99.822% * 98.8427% (0.28 4.12 40.72) = 99.999% kept QE TYR 97 - HB3 ASN 74 11.32 +/- 0.49 0.081% * 0.7733% (0.44 0.02 0.02) = 0.001% QD TYR 93 - HB3 ASN 74 10.59 +/- 0.62 0.097% * 0.3840% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2847 (7.70, 1.43, 39.10 ppm): 2 chemical-shift based assignments, quality = 0.174, support = 6.39, residual support = 36.9: HN ASN 75 - HB3 ASN 74 4.29 +/- 0.13 95.371% * 99.5056% (0.17 6.39 36.89) = 99.976% kept HN LYS+ 72 - HB3 ASN 74 7.19 +/- 0.52 4.629% * 0.4944% (0.28 0.02 1.95) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2848 (5.50, 2.13, 39.10 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 0.02, residual support = 0.02: HA TYR 86 - HB2 ASN 74 16.44 +/- 0.65 100.000% *100.0000% (0.79 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.94 A, eliminated. Peak unassigned. Peak 2849 (6.75, 2.13, 39.10 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 3.52, residual support = 40.7: O HN ASN 74 - HB2 ASN 74 2.61 +/- 0.39 99.977% * 99.1859% (0.44 3.52 40.72) = 100.000% kept QE TYR 97 - HB2 ASN 74 11.54 +/- 0.42 0.023% * 0.8141% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2850 (6.75, 4.47, 53.43 ppm): 4 chemical-shift based assignments, quality = 0.439, support = 4.62, residual support = 40.7: O HN ASN 74 - HA ASN 74 2.91 +/- 0.00 99.865% * 98.4290% (0.44 4.62 40.72) = 99.999% kept HN ASN 74 - HA ASN 100 9.49 +/- 0.20 0.084% * 0.3914% (0.40 0.02 0.02) = 0.000% QE TYR 97 - HA ASN 100 10.83 +/- 0.51 0.039% * 0.5647% (0.58 0.02 0.02) = 0.000% QE TYR 97 - HA ASN 74 13.26 +/- 0.41 0.011% * 0.6149% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2851 (-0.27, 0.98, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.963, support = 6.28, residual support = 183.8: O T HB3 LEU 76 - HG LEU 76 2.78 +/- 0.34 100.000% *100.0000% (0.96 6.28 183.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2852 (0.40, 0.98, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.561, support = 2.91, residual support = 107.2: O QD1 LEU 76 - HG LEU 76 2.10 +/- 0.02 51.296% * 57.0460% (0.96 5.00 183.77) = 58.312% kept O QD2 LEU 76 - HG LEU 76 2.12 +/- 0.01 48.704% * 42.9540% (0.56 6.41 183.77) = 41.688% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2853 (2.60, 0.98, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 1.5, residual support = 28.2: HA VAL 71 - HG LEU 76 2.81 +/- 0.78 98.907% * 95.5193% (0.89 1.50 28.22) = 99.989% kept HB3 ASN 100 - HG LEU 76 6.76 +/- 0.51 0.989% * 0.9187% (0.65 0.02 5.27) = 0.010% HG3 MET 10 - HG LEU 76 11.96 +/- 1.16 0.092% * 0.9187% (0.65 0.02 0.02) = 0.001% T HB2 ASP- 41 - HG LEU 76 15.12 +/- 0.79 0.012% * 0.8614% (0.61 0.02 0.02) = 0.000% HD3 PRO 35 - HG LEU 76 23.87 +/- 1.16 0.001% * 0.4383% (0.31 0.02 0.02) = 0.000% HG2 MET 1 - HG LEU 76 32.77 +/- 2.78 0.000% * 1.3435% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2854 (0.37, -0.26, 40.94 ppm): 1 chemical-shift based assignment, quality = 0.172, support = 5.66, residual support = 183.8: O T QD1 LEU 76 - HB3 LEU 76 2.32 +/- 0.27 100.000% *100.0000% (0.17 5.66 183.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2855 (0.38, 0.79, 40.94 ppm): 1 chemical-shift based assignment, quality = 0.334, support = 4.68, residual support = 183.8: O QD1 LEU 76 - HB2 LEU 76 2.40 +/- 0.18 100.000% *100.0000% (0.33 4.68 183.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2856 (0.39, 3.51, 56.69 ppm): 2 chemical-shift based assignments, quality = 0.172, support = 6.14, residual support = 183.7: T QD2 LEU 76 - HA LEU 76 1.90 +/- 0.09 98.156% * 98.9573% (0.17 6.14 183.77) = 99.980% kept T QD1 LEU 76 - HA LEU 76 3.71 +/- 0.08 1.844% * 1.0427% (0.55 0.02 183.77) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2857 (-0.33, 0.79, 40.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2858 (-0.33, -0.26, 40.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2859 (-0.27, 0.40, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.963, support = 5.66, residual support = 183.8: O T HB3 LEU 76 - QD1 LEU 76 2.32 +/- 0.27 100.000% *100.0000% (0.96 5.66 183.77) = 100.000% kept Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2860 (-0.32, 0.40, 26.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2861 (-0.26, 0.41, 24.06 ppm): 1 chemical-shift based assignment, quality = 0.996, support = 6.14, residual support = 183.8: O HB3 LEU 76 - QD2 LEU 76 2.76 +/- 0.24 100.000% *100.0000% (1.00 6.14 183.77) = 100.000% kept Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 2863 (0.76, 0.41, 24.06 ppm): 3 chemical-shift based assignments, quality = 0.1, support = 1.14, residual support = 8.06: T QG2 ILE 96 - QD2 LEU 76 2.87 +/- 0.28 90.091% * 10.0851% (0.20 2.24 15.90) = 50.707% kept QG2 VAL 71 - QD2 LEU 76 4.26 +/- 0.25 9.845% * 89.7110% (0.94 4.17 28.22) = 49.292% QD1 LEU 43 - QD2 LEU 76 9.88 +/- 0.71 0.064% * 0.2040% (0.45 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2864 (0.94, 0.41, 24.06 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 3.71, residual support = 16.0: T QD2 LEU 82 - QD2 LEU 76 1.93 +/- 0.22 99.949% * 97.7278% (0.89 3.71 15.96) = 100.000% kept QG2 VAL 52 - QD2 LEU 76 8.00 +/- 0.19 0.024% * 0.5860% (1.00 0.02 0.02) = 0.000% QG2 ILE 14 - QD2 LEU 76 8.68 +/- 0.32 0.018% * 0.4488% (0.76 0.02 0.02) = 0.000% HB3 ARG+ 48 - QD2 LEU 76 11.44 +/- 0.67 0.003% * 0.5860% (1.00 0.02 0.02) = 0.000% QG2 ILE 85 - QD2 LEU 76 10.57 +/- 0.23 0.005% * 0.0906% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 56 - QD2 LEU 76 18.31 +/- 0.85 0.000% * 0.4702% (0.80 0.02 0.02) = 0.000% QD1 LEU 26 - QD2 LEU 76 14.56 +/- 0.45 0.001% * 0.0906% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2865 (0.59, 0.41, 24.06 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 3.69, residual support = 15.9: T QD1 ILE 96 - QD2 LEU 76 1.67 +/- 0.08 99.890% * 97.9768% (0.31 3.69 15.90) = 99.999% kept T QD1 LEU 42 - QD2 LEU 76 5.59 +/- 0.23 0.073% * 0.6454% (0.37 0.02 4.34) = 0.000% QD2 LEU 22 - QD2 LEU 76 6.43 +/- 0.60 0.036% * 0.2653% (0.15 0.02 0.02) = 0.000% QG2 ILE 24 - QD2 LEU 76 11.06 +/- 0.50 0.001% * 1.1124% (0.65 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2866 (1.26, 0.41, 24.06 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 2.94, residual support = 16.0: QD1 LEU 82 - QD2 LEU 76 3.99 +/- 0.22 99.502% * 98.8846% (0.92 2.94 15.96) = 99.998% kept HB3 LEU 63 - QD2 LEU 76 10.27 +/- 0.33 0.361% * 0.4420% (0.61 0.02 0.02) = 0.002% QG2 THR 51 - QD2 LEU 76 12.23 +/- 0.21 0.127% * 0.1442% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 56 - QD2 LEU 76 18.87 +/- 0.80 0.010% * 0.5292% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2867 (1.55, 0.41, 24.06 ppm): 3 chemical-shift based assignments, quality = 0.617, support = 0.0126, residual support = 0.946: HG2 LYS+ 72 - QD2 LEU 76 8.75 +/- 0.23 61.781% * 42.8713% (0.98 0.02 1.50) = 63.066% kept HG12 ILE 85 - QD2 LEU 76 9.59 +/- 0.29 35.945% * 42.2096% (0.96 0.02 0.02) = 36.126% QG ARG+ 90 - QD2 LEU 76 15.23 +/- 0.74 2.274% * 14.9192% (0.34 0.02 0.02) = 0.808% Distance limit 5.48 A violated in 20 structures by 3.27 A, eliminated. Peak unassigned. Peak 2868 (1.80, 0.41, 24.06 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 1.5, residual support = 15.9: HG LEU 82 - QD2 LEU 76 3.93 +/- 0.19 96.690% * 86.2926% (0.31 1.50 15.96) = 99.866% kept HG LEU 42 - QD2 LEU 76 7.23 +/- 0.36 2.640% * 3.7195% (1.00 0.02 4.34) = 0.118% HB3 LYS+ 17 - QD2 LEU 76 10.46 +/- 0.84 0.331% * 2.9850% (0.80 0.02 0.02) = 0.012% HG2 ARG+ 53 - QD2 LEU 76 14.91 +/- 0.43 0.034% * 3.6948% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 20 - QD2 LEU 76 11.35 +/- 0.54 0.188% * 0.5752% (0.15 0.02 0.02) = 0.001% HD3 PRO 25 - QD2 LEU 76 12.94 +/- 0.71 0.079% * 1.1506% (0.31 0.02 0.02) = 0.001% HG3 ARG+ 53 - QD2 LEU 76 15.72 +/- 0.46 0.025% * 0.6529% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD2 LEU 76 17.60 +/- 0.57 0.013% * 0.9295% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2869 (2.12, 0.41, 24.06 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 4.2, residual support = 46.9: T HB2 ASN 74 - QD2 LEU 76 2.30 +/- 0.41 99.719% * 98.0219% (0.89 4.20 46.94) = 99.999% kept HB3 MET 101 - QD2 LEU 76 8.47 +/- 1.29 0.144% * 0.5024% (0.96 0.02 0.02) = 0.001% QB MET 10 - QD2 LEU 76 8.23 +/- 0.47 0.114% * 0.5160% (0.99 0.02 0.02) = 0.001% HB ILE 85 - QD2 LEU 76 10.92 +/- 0.30 0.016% * 0.4924% (0.94 0.02 0.02) = 0.000% QG GLN 8 - QD2 LEU 76 12.60 +/- 0.43 0.007% * 0.2534% (0.49 0.02 0.02) = 0.000% HB2 MET 1 - QD2 LEU 76 26.42 +/- 2.01 0.000% * 0.2140% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2870 (2.58, 0.41, 24.06 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 0.746, residual support = 5.24: HB3 ASN 100 - QD2 LEU 76 4.20 +/- 0.09 70.527% * 91.2466% (0.80 0.75 5.27) = 99.417% kept HB3 PHE 13 - QD2 LEU 76 4.97 +/- 0.53 28.695% * 1.2493% (0.41 0.02 0.02) = 0.554% HG3 MET 10 - QD2 LEU 76 8.95 +/- 0.48 0.760% * 2.4332% (0.80 0.02 0.02) = 0.029% HD3 PRO 35 - QD2 LEU 76 20.57 +/- 0.47 0.005% * 3.0320% (1.00 0.02 0.02) = 0.000% HE2 LYS+ 56 - QD2 LEU 76 17.76 +/- 0.65 0.013% * 0.6765% (0.22 0.02 0.02) = 0.000% HG2 MET 1 - QD2 LEU 76 27.22 +/- 2.31 0.001% * 1.3624% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2871 (2.99, 0.41, 24.06 ppm): 6 chemical-shift based assignments, quality = 0.632, support = 0.0134, residual support = 1.0: QE LYS+ 72 - QD2 LEU 76 5.92 +/- 0.23 62.006% * 23.7056% (0.94 0.02 1.50) = 66.909% kept HB2 TYR 97 - QD2 LEU 76 7.10 +/- 0.29 20.863% * 18.1972% (0.72 0.02 0.02) = 17.282% QE LYS+ 11 - QD2 LEU 76 8.16 +/- 1.14 12.878% * 22.4744% (0.89 0.02 0.02) = 13.175% HB3 ASN 69 - QD2 LEU 76 10.02 +/- 0.39 2.790% * 10.3024% (0.41 0.02 0.02) = 1.308% QE LYS+ 20 - QD2 LEU 76 11.30 +/- 0.59 1.372% * 20.9317% (0.83 0.02 0.02) = 1.308% HA ARG+ 88 - QD2 LEU 76 17.59 +/- 0.52 0.091% * 4.3887% (0.17 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 19 structures by 0.42 A, eliminated. Peak unassigned. Peak 2872 (3.51, 0.41, 24.06 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 6.14, residual support = 183.8: T HA LEU 76 - QD2 LEU 76 1.90 +/- 0.09 99.980% * 98.8655% (0.99 6.14 183.77) = 100.000% kept QB SER 15 - QD2 LEU 76 8.65 +/- 0.64 0.015% * 0.3138% (0.96 0.02 0.02) = 0.000% QB SER 49 - QD2 LEU 76 10.81 +/- 0.30 0.003% * 0.2603% (0.80 0.02 0.02) = 0.000% HA GLU- 23 - QD2 LEU 76 12.26 +/- 0.43 0.002% * 0.3244% (1.00 0.02 0.02) = 0.000% HD3 PRO 37 - QD2 LEU 76 22.35 +/- 0.39 0.000% * 0.2361% (0.72 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2873 (0.60, 0.40, 26.65 ppm): 3 chemical-shift based assignments, quality = 0.52, support = 0.744, residual support = 15.8: T QD1 ILE 96 - QD1 LEU 76 2.88 +/- 0.32 78.058% * 93.0485% (0.52 0.75 15.90) = 99.142% kept T QD1 LEU 42 - QD1 LEU 76 3.62 +/- 0.20 21.883% * 2.8605% (0.61 0.02 4.34) = 0.854% QG2 ILE 24 - QD1 LEU 76 9.80 +/- 0.40 0.059% * 4.0910% (0.87 0.02 0.02) = 0.003% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2874 (0.76, 0.40, 26.65 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 6.3, residual support = 28.2: QG2 VAL 71 - QD1 LEU 76 3.26 +/- 0.24 91.308% * 99.7835% (0.94 6.30 28.22) = 99.993% kept T QG2 ILE 96 - QD1 LEU 76 4.94 +/- 0.29 8.398% * 0.0663% (0.20 0.02 15.90) = 0.006% QD1 LEU 43 - QD1 LEU 76 8.77 +/- 0.71 0.295% * 0.1502% (0.45 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2875 (0.94, 0.40, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 2.96, residual support = 16.0: T QD2 LEU 82 - QD1 LEU 76 1.95 +/- 0.43 99.638% * 97.3201% (1.00 2.96 15.96) = 99.998% kept QG2 VAL 52 - QD1 LEU 76 5.95 +/- 0.19 0.313% * 0.6240% (0.94 0.02 0.02) = 0.002% QG2 ILE 14 - QD1 LEU 76 8.35 +/- 0.47 0.027% * 0.6240% (0.94 0.02 0.02) = 0.000% HB3 ARG+ 48 - QD1 LEU 76 10.47 +/- 0.73 0.013% * 0.5916% (0.89 0.02 0.02) = 0.000% QG2 ILE 85 - QD1 LEU 76 10.40 +/- 0.16 0.009% * 0.2036% (0.31 0.02 0.02) = 0.000% T HG3 LYS+ 56 - QD1 LEU 76 16.19 +/- 0.98 0.001% * 0.6366% (0.96 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2876 (1.26, 0.40, 26.65 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 2.0, residual support = 16.0: QD1 LEU 82 - QD1 LEU 76 3.26 +/- 0.38 99.366% * 98.3690% (0.92 2.00 15.96) = 99.996% kept HB3 LEU 63 - QD1 LEU 76 8.07 +/- 0.36 0.498% * 0.6463% (0.61 0.02 0.02) = 0.003% QG2 THR 51 - QD1 LEU 76 10.29 +/- 0.21 0.129% * 0.2109% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 56 - QD1 LEU 76 16.82 +/- 0.72 0.007% * 0.7738% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.44, 0.40, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 4.79, residual support = 46.9: T HB3 ASN 74 - QD1 LEU 76 3.75 +/- 0.53 91.815% * 98.6926% (0.89 4.79 46.94) = 99.968% kept HG3 LYS+ 72 - QD1 LEU 76 6.16 +/- 0.23 5.509% * 0.3681% (0.80 0.02 1.50) = 0.022% HB2 LEU 63 - QD1 LEU 76 7.69 +/- 0.27 1.588% * 0.4349% (0.94 0.02 0.02) = 0.008% HB3 PHE 84 - QD1 LEU 76 8.66 +/- 0.47 0.795% * 0.1419% (0.31 0.02 0.02) = 0.001% HB3 GLU- 23 - QD1 LEU 76 10.32 +/- 0.48 0.285% * 0.2603% (0.56 0.02 0.02) = 0.001% HG13 ILE 38 - QD1 LEU 76 18.76 +/- 0.73 0.008% * 0.1023% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2878 (1.59, 0.40, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.323, support = 0.0144, residual support = 0.0144: HB VAL 94 - QD1 LEU 76 3.80 +/- 0.71 82.017% * 11.6142% (0.45 0.02 0.02) = 72.240% kept T QG LYS+ 80 - QD1 LEU 76 5.52 +/- 0.43 11.782% * 24.5054% (0.94 0.02 0.90) = 21.896% T HB ILE 96 - QD1 LEU 76 6.33 +/- 0.44 5.759% * 12.6095% (0.49 0.02 15.90) = 5.507% HG LEU 43 - QD1 LEU 76 9.83 +/- 0.36 0.363% * 8.8365% (0.34 0.02 0.02) = 0.243% QG ARG+ 90 - QD1 LEU 76 13.52 +/- 0.75 0.059% * 16.7583% (0.65 0.02 0.02) = 0.075% QB LEU 26 - QD1 LEU 76 15.99 +/- 0.40 0.020% * 25.6761% (0.99 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2879 (1.82, 0.40, 26.65 ppm): 10 chemical-shift based assignments, quality = 0.307, support = 1.48, residual support = 4.32: HG LEU 42 - QD1 LEU 76 5.34 +/- 0.33 81.435% * 81.7507% (0.31 1.49 4.34) = 99.532% kept QE MET 10 - QD1 LEU 76 9.29 +/- 0.87 4.401% * 3.2929% (0.92 0.02 0.02) = 0.217% HB3 LYS+ 11 - QD1 LEU 76 7.96 +/- 0.98 9.478% * 0.8895% (0.25 0.02 0.02) = 0.126% HB ILE 24 - QD1 LEU 76 11.46 +/- 0.35 0.914% * 3.2929% (0.92 0.02 0.02) = 0.045% HD3 PRO 25 - QD1 LEU 76 11.75 +/- 0.46 0.797% * 3.5593% (1.00 0.02 0.02) = 0.042% QB MET 54 - QD1 LEU 76 10.05 +/- 0.36 1.999% * 0.5504% (0.15 0.02 0.02) = 0.016% HG2 ARG+ 53 - QD1 LEU 76 12.43 +/- 0.39 0.528% * 1.2168% (0.34 0.02 0.02) = 0.010% HB3 ARG+ 90 - QD1 LEU 76 15.79 +/- 0.25 0.129% * 2.8564% (0.80 0.02 0.02) = 0.006% HG3 PRO 33 - QD1 LEU 76 14.39 +/- 0.24 0.227% * 1.5993% (0.45 0.02 0.02) = 0.005% HB3 PRO 33 - QD1 LEU 76 16.69 +/- 0.25 0.093% * 0.9918% (0.28 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Peak 2880 (2.12, 0.40, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 4.24, residual support = 46.9: T HB2 ASN 74 - QD1 LEU 76 3.05 +/- 0.58 99.377% * 98.0399% (0.89 4.24 46.94) = 99.997% kept QB MET 10 - QD1 LEU 76 8.56 +/- 0.41 0.371% * 0.5112% (0.99 0.02 0.02) = 0.002% HB3 MET 101 - QD1 LEU 76 10.69 +/- 1.40 0.120% * 0.4978% (0.96 0.02 0.02) = 0.001% HB ILE 85 - QD1 LEU 76 10.62 +/- 0.19 0.090% * 0.4879% (0.94 0.02 0.02) = 0.000% QG GLN 8 - QD1 LEU 76 12.20 +/- 0.40 0.042% * 0.2511% (0.49 0.02 0.02) = 0.000% HB2 MET 1 - QD1 LEU 76 25.11 +/- 2.02 0.001% * 0.2121% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2881 (2.59, 0.40, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 4.0, residual support = 28.2: HA VAL 71 - QD1 LEU 76 1.86 +/- 0.09 99.944% * 95.8887% (0.45 4.00 28.22) = 99.999% kept HB3 ASN 100 - QD1 LEU 76 6.71 +/- 0.19 0.046% * 1.0608% (0.99 0.02 5.27) = 0.001% HG3 MET 10 - QD1 LEU 76 9.19 +/- 0.52 0.008% * 1.0608% (0.99 0.02 0.02) = 0.000% HB2 ASP- 41 - QD1 LEU 76 11.24 +/- 0.61 0.002% * 0.2118% (0.20 0.02 0.02) = 0.000% HD3 PRO 35 - QD1 LEU 76 18.55 +/- 0.27 0.000% * 0.8180% (0.76 0.02 0.02) = 0.000% HG2 MET 1 - QD1 LEU 76 25.89 +/- 2.25 0.000% * 0.9599% (0.89 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2882 (3.50, 0.40, 26.65 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 5.66, residual support = 183.8: T HA LEU 76 - QD1 LEU 76 3.71 +/- 0.08 98.739% * 98.8571% (0.89 5.66 183.77) = 99.996% kept QB SER 15 - QD1 LEU 76 8.72 +/- 0.57 0.699% * 0.3255% (0.83 0.02 0.02) = 0.002% QB SER 49 - QD1 LEU 76 9.44 +/- 0.28 0.373% * 0.2363% (0.61 0.02 0.02) = 0.001% HA GLU- 23 - QD1 LEU 76 10.63 +/- 0.42 0.186% * 0.3761% (0.96 0.02 0.02) = 0.001% HD3 PRO 37 - QD1 LEU 76 20.23 +/- 0.25 0.004% * 0.2050% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2883 (3.49, 0.98, 26.65 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 6.28, residual support = 183.8: O HA LEU 76 - HG LEU 76 3.24 +/- 0.24 99.814% * 99.0895% (0.45 6.28 183.77) = 100.000% kept QB SER 15 - HG LEU 76 9.94 +/- 0.78 0.134% * 0.2642% (0.37 0.02 0.02) = 0.000% HA GLU- 23 - HG LEU 76 13.94 +/- 1.30 0.017% * 0.3985% (0.56 0.02 0.02) = 0.000% QB SER 49 - HG LEU 76 12.48 +/- 0.40 0.035% * 0.1393% (0.20 0.02 0.02) = 0.000% HD3 PRO 37 - HG LEU 76 25.99 +/- 1.02 0.000% * 0.1086% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2884 (0.96, 0.79, 40.94 ppm): 10 chemical-shift based assignments, quality = 0.403, support = 6.25, residual support = 183.7: O HG LEU 76 - HB2 LEU 76 2.52 +/- 0.28 89.526% * 96.3479% (0.40 6.25 183.77) = 99.948% kept QD2 LEU 82 - HB2 LEU 76 3.67 +/- 0.22 10.335% * 0.4247% (0.55 0.02 15.96) = 0.051% T QG2 ILE 14 - HB2 LEU 76 8.80 +/- 0.56 0.062% * 0.5447% (0.71 0.02 0.02) = 0.000% QG2 VAL 52 - HB2 LEU 76 8.77 +/- 0.27 0.062% * 0.2559% (0.33 0.02 0.02) = 0.000% QG2 THR 64 - HB2 LEU 76 13.29 +/- 0.31 0.005% * 0.5152% (0.67 0.02 0.02) = 0.000% T QG2 ILE 85 - HB2 LEU 76 14.88 +/- 0.24 0.003% * 0.6924% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB2 LEU 76 14.23 +/- 0.89 0.004% * 0.2086% (0.27 0.02 0.02) = 0.000% QG1 VAL 40 - HB2 LEU 76 15.06 +/- 0.40 0.002% * 0.3084% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB2 LEU 76 20.70 +/- 1.22 0.000% * 0.5152% (0.67 0.02 0.02) = 0.000% QD1 ILE 38 - HB2 LEU 76 20.02 +/- 0.73 0.000% * 0.1870% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2885 (0.96, -0.26, 40.94 ppm): 10 chemical-shift based assignments, quality = 0.244, support = 3.81, residual support = 111.4: O T HG LEU 76 - HB3 LEU 76 2.78 +/- 0.34 33.566% * 73.4082% (0.40 6.28 183.77) = 60.593% kept QD2 LEU 82 - HB3 LEU 76 2.41 +/- 0.50 66.367% * 24.1452% (0.55 1.50 15.96) = 39.406% QG2 ILE 14 - HB3 LEU 76 8.07 +/- 0.48 0.041% * 0.4129% (0.71 0.02 0.02) = 0.000% QG2 VAL 52 - HB3 LEU 76 8.94 +/- 0.26 0.021% * 0.1940% (0.33 0.02 0.02) = 0.000% QG2 THR 64 - HB3 LEU 76 13.19 +/- 0.37 0.002% * 0.3906% (0.67 0.02 0.02) = 0.000% QG2 ILE 85 - HB3 LEU 76 14.23 +/- 0.28 0.001% * 0.5249% (0.90 0.02 0.02) = 0.000% QG1 VAL 40 - HB3 LEU 76 14.77 +/- 0.44 0.001% * 0.2338% (0.40 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 LEU 76 15.24 +/- 0.83 0.001% * 0.1581% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB3 LEU 76 20.03 +/- 1.17 0.000% * 0.3906% (0.67 0.02 0.02) = 0.000% QD1 ILE 38 - HB3 LEU 76 19.62 +/- 0.73 0.000% * 0.1418% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2886 (6.45, 3.51, 56.69 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 6.52, residual support = 56.6: O HN GLU- 77 - HA LEU 76 2.68 +/- 0.09 100.000% *100.0000% (0.37 6.52 56.58) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 2887 (7.49, 3.51, 56.69 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 7.42, residual support = 183.8: O HN LEU 76 - HA LEU 76 2.22 +/- 0.01 99.999% * 98.6470% (0.63 7.42 183.77) = 100.000% kept HN TYR 31 - HA LEU 76 22.71 +/- 0.62 0.000% * 0.3889% (0.93 0.02 0.02) = 0.000% HN LYS+ 60 - HA LEU 76 22.86 +/- 0.62 0.000% * 0.3795% (0.90 0.02 0.02) = 0.000% HE21 GLN 8 - HA LEU 76 17.58 +/- 0.81 0.000% * 0.0720% (0.17 0.02 0.02) = 0.000% HN THR 39 - HA LEU 76 23.38 +/- 0.46 0.000% * 0.4102% (0.98 0.02 0.02) = 0.000% HN GLU- 30 - HA LEU 76 23.54 +/- 0.57 0.000% * 0.1025% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2888 (6.45, 0.79, 40.94 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 6.39, residual support = 56.6: HN GLU- 77 - HB2 LEU 76 4.47 +/- 0.08 100.000% *100.0000% (0.37 6.39 56.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2889 (7.48, 0.79, 40.94 ppm): 6 chemical-shift based assignments, quality = 0.85, support = 7.35, residual support = 183.8: O HN LEU 76 - HB2 LEU 76 3.38 +/- 0.19 99.990% * 98.9414% (0.85 7.35 183.77) = 100.000% kept HE21 GLN 8 - HB2 LEU 76 18.22 +/- 0.72 0.004% * 0.1059% (0.33 0.02 0.02) = 0.000% HN TYR 31 - HB2 LEU 76 21.95 +/- 0.57 0.001% * 0.3097% (0.98 0.02 0.02) = 0.000% HN THR 39 - HB2 LEU 76 21.63 +/- 0.36 0.002% * 0.2784% (0.88 0.02 0.02) = 0.000% HN LYS+ 60 - HB2 LEU 76 21.78 +/- 0.57 0.002% * 0.2254% (0.71 0.02 0.02) = 0.000% HN GLU- 30 - HB2 LEU 76 22.92 +/- 0.48 0.001% * 0.1392% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2890 (6.45, -0.26, 40.94 ppm): 1 chemical-shift based assignment, quality = 0.194, support = 6.58, residual support = 56.6: HN GLU- 77 - HB3 LEU 76 4.47 +/- 0.04 100.000% *100.0000% (0.19 6.58 56.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2891 (7.48, -0.26, 40.94 ppm): 6 chemical-shift based assignments, quality = 0.85, support = 7.48, residual support = 183.8: O HN LEU 76 - HB3 LEU 76 3.96 +/- 0.04 99.967% * 98.9598% (0.85 7.48 183.77) = 100.000% kept HE21 GLN 8 - HB3 LEU 76 17.17 +/- 0.78 0.016% * 0.1040% (0.33 0.02 0.02) = 0.000% HN TYR 31 - HB3 LEU 76 20.96 +/- 0.59 0.005% * 0.3044% (0.98 0.02 0.02) = 0.000% HN THR 39 - HB3 LEU 76 21.34 +/- 0.36 0.004% * 0.2736% (0.88 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 LEU 76 20.80 +/- 0.57 0.005% * 0.2215% (0.71 0.02 0.02) = 0.000% HN GLU- 30 - HB3 LEU 76 21.81 +/- 0.50 0.004% * 0.1368% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2892 (6.45, 0.98, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 6.44, residual support = 56.6: HN GLU- 77 - HG LEU 76 5.40 +/- 0.14 100.000% *100.0000% (0.20 6.44 56.58) = 100.000% kept Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 2893 (7.48, 0.98, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 7.99, residual support = 183.8: HN LEU 76 - HG LEU 76 3.45 +/- 0.61 99.967% * 99.0259% (0.87 7.99 183.77) = 100.000% kept HE21 GLN 8 - HG LEU 76 16.73 +/- 1.16 0.019% * 0.0974% (0.34 0.02 0.02) = 0.000% HN TYR 31 - HG LEU 76 21.30 +/- 1.18 0.004% * 0.2850% (1.00 0.02 0.02) = 0.000% HN THR 39 - HG LEU 76 21.03 +/- 0.80 0.004% * 0.2562% (0.89 0.02 0.02) = 0.000% HN LYS+ 60 - HG LEU 76 22.36 +/- 1.30 0.003% * 0.2074% (0.72 0.02 0.02) = 0.000% HN GLU- 30 - HG LEU 76 22.40 +/- 1.26 0.003% * 0.1281% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2894 (5.49, 0.40, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.996, support = 0.02, residual support = 0.02: HA TYR 86 - QD1 LEU 76 12.53 +/- 0.36 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.03 A, eliminated. Peak unassigned. Peak 2895 (6.46, 0.40, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.175, support = 0.02, residual support = 0.02: HD22 ASN 29 - QD1 LEU 76 16.61 +/- 1.06 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.46 A violated in 20 structures by 11.16 A, eliminated. Peak unassigned. Peak 2896 (6.77, 0.40, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.404, support = 0.0166, residual support = 0.0166: QD TYR 93 - QD1 LEU 76 8.15 +/- 0.22 66.802% * 71.0950% (0.49 0.02 0.02) = 83.192% kept QE TYR 97 - QD1 LEU 76 9.17 +/- 0.29 33.198% * 28.9050% (0.20 0.02 0.02) = 16.808% Distance limit 5.50 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 2897 (7.04, 0.40, 26.65 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HZ2 TRP 50 - QD1 LEU 76 8.14 +/- 0.40 50.419% * 18.0095% (0.45 0.02 0.02) = 43.771% HN LYS+ 17 - QD1 LEU 76 8.74 +/- 0.56 34.158% * 19.5528% (0.49 0.02 0.02) = 32.195% QE PHE 32 - QD1 LEU 76 10.66 +/- 0.34 10.067% * 34.8446% (0.87 0.02 0.02) = 16.910% HD2 HIS 99 - QD1 LEU 76 12.11 +/- 1.06 5.355% * 27.5931% (0.69 0.02 0.02) = 7.123% Peak unassigned. Peak 2898 (7.17, 0.40, 26.65 ppm): 4 chemical-shift based assignments, quality = 0.233, support = 0.0187, residual support = 0.0187: HZ2 TRP 67 - QD1 LEU 76 3.47 +/- 0.36 97.458% * 12.7752% (0.25 0.02 0.02) = 93.596% kept HD1 TRP 50 - QD1 LEU 76 7.71 +/- 0.40 1.059% * 42.7937% (0.83 0.02 0.02) = 3.406% QD TYR 45 - QD1 LEU 76 7.26 +/- 0.38 1.473% * 26.9550% (0.52 0.02 0.02) = 2.986% HN PHE 32 - QD1 LEU 76 16.41 +/- 0.43 0.010% * 17.4761% (0.34 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2899 (7.47, 0.40, 26.65 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 7.28, residual support = 183.6: HN LEU 76 - QD1 LEU 76 4.17 +/- 0.30 34.432% * 99.0102% (0.98 7.29 183.77) = 99.881% kept HN VAL 71 - QD1 LEU 76 3.72 +/- 0.31 65.493% * 0.0617% (0.22 0.02 28.22) = 0.118% HE21 GLN 8 - QD1 LEU 76 12.94 +/- 0.57 0.041% * 0.1458% (0.52 0.02 0.02) = 0.000% HN TYR 31 - QD1 LEU 76 16.39 +/- 0.55 0.010% * 0.2559% (0.92 0.02 0.02) = 0.000% HN THR 39 - QD1 LEU 76 16.07 +/- 0.29 0.011% * 0.2013% (0.72 0.02 0.02) = 0.000% HN GLU- 30 - QD1 LEU 76 17.37 +/- 0.45 0.007% * 0.1793% (0.65 0.02 0.02) = 0.000% HN LYS+ 60 - QD1 LEU 76 17.64 +/- 0.44 0.006% * 0.1458% (0.52 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2900 (7.70, 0.40, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 1.5, residual support = 1.5: HN LYS+ 72 - QD1 LEU 76 4.87 +/- 0.18 100.000% *100.0000% (0.49 1.50 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2901 (6.46, 0.41, 24.06 ppm): 1 chemical-shift based assignment, quality = 0.175, support = 0.02, residual support = 0.02: HD22 ASN 29 - QD2 LEU 76 18.33 +/- 0.91 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.12 A violated in 20 structures by 13.21 A, eliminated. Peak unassigned. Peak 2902 (6.74, 0.41, 24.06 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 5.81, residual support = 46.9: HN ASN 74 - QD2 LEU 76 4.08 +/- 0.43 97.996% * 99.5097% (0.98 5.81 46.94) = 99.993% kept QE TYR 97 - QD2 LEU 76 8.28 +/- 0.30 1.970% * 0.3466% (0.99 0.02 0.02) = 0.007% QE TYR 31 - QD2 LEU 76 16.73 +/- 1.33 0.034% * 0.1438% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2903 (7.06, 0.41, 24.06 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 0.0191, residual support = 0.0191: HN LYS+ 17 - QD2 LEU 76 9.57 +/- 0.38 81.832% * 81.7906% (1.00 0.02 0.02) = 95.290% kept QE PHE 32 - QD2 LEU 76 12.38 +/- 0.39 18.168% * 18.2094% (0.22 0.02 0.02) = 4.710% Distance limit 5.50 A violated in 20 structures by 4.07 A, eliminated. Peak unassigned. Peak 2904 (7.49, 0.41, 24.06 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 7.69, residual support = 183.8: HN LEU 76 - QD2 LEU 76 2.11 +/- 0.33 99.996% * 98.6940% (0.65 7.69 183.77) = 100.000% kept HE21 GLN 8 - QD2 LEU 76 13.09 +/- 0.65 0.003% * 0.0695% (0.17 0.02 0.02) = 0.000% HN TYR 31 - QD2 LEU 76 17.91 +/- 0.55 0.000% * 0.3754% (0.94 0.02 0.02) = 0.000% HN THR 39 - QD2 LEU 76 18.18 +/- 0.35 0.000% * 0.3959% (1.00 0.02 0.02) = 0.000% HN LYS+ 60 - QD2 LEU 76 19.29 +/- 0.60 0.000% * 0.3663% (0.92 0.02 0.02) = 0.000% HN GLU- 30 - QD2 LEU 76 18.80 +/- 0.55 0.000% * 0.0989% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2907 (6.43, 2.20, 33.97 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 5.9, residual support = 65.2: O HN GLU- 77 - HB2 GLU- 77 2.94 +/- 0.21 100.000% *100.0000% (0.90 5.90 65.18) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2908 (8.69, 2.20, 33.97 ppm): 3 chemical-shift based assignments, quality = 0.634, support = 4.7, residual support = 32.3: HN ASP- 78 - HB2 GLU- 77 3.29 +/- 0.29 99.982% * 99.2811% (0.63 4.70 32.35) = 100.000% kept HN GLY 98 - HB2 GLU- 77 14.25 +/- 0.48 0.018% * 0.6181% (0.93 0.02 0.02) = 0.000% HN LYS+ 56 - HB2 GLU- 77 25.35 +/- 0.47 0.001% * 0.1008% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2909 (6.45, 1.95, 33.97 ppm): 1 chemical-shift based assignment, quality = 0.215, support = 5.69, residual support = 65.2: O HN GLU- 77 - HB3 GLU- 77 2.79 +/- 0.59 100.000% *100.0000% (0.21 5.69 65.18) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2910 (8.70, 1.95, 33.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.2, residual support = 32.3: HN ASP- 78 - HB3 GLU- 77 3.72 +/- 0.64 99.780% * 99.1734% (0.97 4.20 32.35) = 100.000% kept HN LEU 82 - HB3 GLU- 77 11.40 +/- 0.30 0.176% * 0.1457% (0.30 0.02 0.02) = 0.000% HN GLY 98 - HB3 GLU- 77 14.85 +/- 0.73 0.041% * 0.3944% (0.81 0.02 0.02) = 0.000% HN LYS+ 56 - HB3 GLU- 77 24.73 +/- 0.57 0.002% * 0.2864% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2911 (6.45, 2.20, 35.39 ppm): 1 chemical-shift based assignment, quality = 0.221, support = 5.57, residual support = 65.2: HN GLU- 77 - QG GLU- 77 3.31 +/- 0.81 100.000% *100.0000% (0.22 5.57 65.18) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2912 (8.71, 2.20, 35.39 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.07, residual support = 32.3: HN ASP- 78 - QG GLU- 77 2.95 +/- 0.98 98.894% * 98.7789% (0.91 4.07 32.35) = 99.999% kept HN PHE 13 - QG GLU- 77 7.91 +/- 0.36 0.883% * 0.0812% (0.15 0.02 0.02) = 0.001% HN LEU 82 - QG GLU- 77 10.54 +/- 0.34 0.176% * 0.2769% (0.52 0.02 0.02) = 0.000% HN GLY 98 - QG GLU- 77 14.22 +/- 0.62 0.034% * 0.3192% (0.60 0.02 0.02) = 0.000% HN MET 10 - QG GLU- 77 16.40 +/- 0.28 0.011% * 0.1042% (0.20 0.02 0.02) = 0.000% HN LYS+ 56 - QG GLU- 77 21.34 +/- 0.54 0.002% * 0.4396% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2913 (4.64, 2.20, 35.39 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 4.31, residual support = 65.2: O T HA GLU- 77 - QG GLU- 77 2.29 +/- 0.23 99.984% * 99.3671% (0.94 4.31 65.18) = 100.000% kept HA ILE 96 - QG GLU- 77 10.55 +/- 0.63 0.016% * 0.1829% (0.37 0.02 0.02) = 0.000% HA ASP- 3 - QG GLU- 77 30.52 +/- 1.73 0.000% * 0.4499% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2914 (4.63, 2.73, 41.00 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.36, residual support = 32.3: HA GLU- 77 - QB ASP- 78 4.28 +/- 0.06 81.064% * 98.8690% (0.72 3.36 32.35) = 99.988% kept HA ILE 96 - HB3 TYR 97 5.47 +/- 0.02 18.650% * 0.0476% (0.06 0.02 16.06) = 0.011% HA ILE 96 - QB ASP- 78 11.54 +/- 0.19 0.213% * 0.1420% (0.17 0.02 0.02) = 0.000% HA GLU- 77 - HB3 TYR 97 13.87 +/- 0.39 0.072% * 0.1975% (0.24 0.02 0.02) = 0.000% HA ASP- 3 - QB ASP- 78 30.32 +/- 1.57 0.001% * 0.5571% (0.68 0.02 0.02) = 0.000% T HA ASP- 3 - HB3 TYR 97 26.36 +/- 1.28 0.002% * 0.1868% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2915 (7.05, 2.73, 41.00 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 0.0197, residual support = 0.0197: HN LYS+ 17 - QB ASP- 78 6.20 +/- 0.42 85.128% * 45.8847% (0.94 0.02 0.02) = 98.316% kept HD2 HIS 99 - HB3 TYR 97 8.76 +/- 0.93 13.323% * 3.6211% (0.07 0.02 0.02) = 1.214% HD2 HIS 99 - QB ASP- 78 13.93 +/- 1.64 1.012% * 10.7991% (0.22 0.02 0.02) = 0.275% QE PHE 32 - QB ASP- 78 16.54 +/- 0.49 0.240% * 18.2048% (0.37 0.02 0.02) = 0.110% HN LYS+ 17 - HB3 TYR 97 17.85 +/- 0.68 0.168% * 15.3859% (0.31 0.02 0.02) = 0.065% QE PHE 32 - HB3 TYR 97 18.42 +/- 0.41 0.129% * 6.1044% (0.12 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 18 structures by 0.71 A, eliminated. Peak unassigned. Peak 2916 (8.71, 2.73, 41.00 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 4.27, residual support = 15.0: O HN ASP- 78 - QB ASP- 78 2.12 +/- 0.05 74.956% * 98.3027% (0.91 4.28 15.02) = 99.966% kept HN GLY 98 - HB3 TYR 97 2.55 +/- 0.04 24.883% * 0.1013% (0.20 0.02 9.95) = 0.034% HN PHE 13 - QB ASP- 78 6.40 +/- 0.37 0.106% * 0.0769% (0.15 0.02 0.24) = 0.000% HN LEU 82 - HB3 TYR 97 7.81 +/- 0.43 0.032% * 0.0879% (0.17 0.02 0.23) = 0.000% HN LEU 82 - QB ASP- 78 9.84 +/- 0.17 0.008% * 0.2620% (0.52 0.02 0.02) = 0.000% HN GLY 98 - QB ASP- 78 14.16 +/- 0.40 0.001% * 0.3021% (0.60 0.02 0.02) = 0.000% HN PHE 13 - HB3 TYR 97 9.68 +/- 0.79 0.009% * 0.0258% (0.05 0.02 0.02) = 0.000% HN ASP- 78 - HB3 TYR 97 14.22 +/- 0.44 0.001% * 0.1542% (0.31 0.02 0.02) = 0.000% HN MET 10 - HB3 TYR 97 11.12 +/- 0.35 0.004% * 0.0331% (0.07 0.02 5.46) = 0.000% HN MET 10 - QB ASP- 78 15.28 +/- 0.29 0.001% * 0.0986% (0.20 0.02 0.02) = 0.000% HN LYS+ 56 - QB ASP- 78 21.33 +/- 0.54 0.000% * 0.4160% (0.83 0.02 0.02) = 0.000% HN LYS+ 56 - HB3 TYR 97 27.58 +/- 0.47 0.000% * 0.1395% (0.28 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2917 (8.87, 2.73, 41.00 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.32, residual support = 4.64: HN GLY 79 - QB ASP- 78 3.84 +/- 0.04 99.753% * 98.6182% (0.99 2.32 4.64) = 99.999% kept HN GLY 79 - HB3 TYR 97 10.64 +/- 0.51 0.232% * 0.2853% (0.33 0.02 0.02) = 0.001% HN PHE 62 - QB ASP- 78 17.07 +/- 0.55 0.013% * 0.8212% (0.96 0.02 0.02) = 0.000% HN PHE 62 - HB3 TYR 97 23.35 +/- 0.47 0.002% * 0.2753% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2918 (7.57, 3.70, 45.16 ppm): 3 chemical-shift based assignments, quality = 0.273, support = 3.39, residual support = 14.9: O HN LYS+ 80 - HA2 GLY 79 2.94 +/- 0.19 99.999% * 97.6852% (0.27 3.39 14.87) = 100.000% kept HN ASN 29 - HA2 GLY 79 25.03 +/- 0.69 0.000% * 1.7979% (0.85 0.02 0.02) = 0.000% QD PHE 32 - HA2 GLY 79 22.06 +/- 0.47 0.001% * 0.5168% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2919 (8.88, 3.70, 45.16 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 2.44, residual support = 13.4: O HN GLY 79 - HA2 GLY 79 2.94 +/- 0.01 99.947% * 98.1301% (0.63 2.44 13.40) = 100.000% kept HN GLU- 16 - HA2 GLY 79 10.48 +/- 0.51 0.051% * 0.2180% (0.17 0.02 0.02) = 0.000% HN LEU 63 - HA2 GLY 79 18.44 +/- 0.41 0.002% * 0.6550% (0.52 0.02 0.02) = 0.000% HN PHE 62 - HA2 GLY 79 22.14 +/- 0.50 0.001% * 0.9969% (0.78 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 2920 (8.88, 4.59, 45.16 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 2.33, residual support = 13.4: O HN GLY 79 - HA1 GLY 79 2.59 +/- 0.04 99.974% * 98.0450% (0.63 2.33 13.40) = 100.000% kept HN GLU- 16 - HA1 GLY 79 10.42 +/- 0.51 0.025% * 0.2280% (0.17 0.02 0.02) = 0.000% HN LEU 63 - HA1 GLY 79 18.42 +/- 0.51 0.001% * 0.6848% (0.52 0.02 0.02) = 0.000% HN PHE 62 - HA1 GLY 79 21.92 +/- 0.62 0.000% * 1.0423% (0.78 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 2921 (1.55, 2.20, 33.97 ppm): 4 chemical-shift based assignments, quality = 0.218, support = 2.29, residual support = 6.38: T QG LYS+ 80 - HB2 GLU- 77 4.63 +/- 0.13 99.247% * 91.4387% (0.22 2.29 6.38) = 99.974% kept HG2 LYS+ 72 - HB2 GLU- 77 10.55 +/- 0.30 0.727% * 3.1055% (0.85 0.02 0.02) = 0.025% HG12 ILE 85 - HB2 GLU- 77 18.98 +/- 0.34 0.021% * 3.5722% (0.98 0.02 0.02) = 0.001% QG ARG+ 90 - HB2 GLU- 77 24.17 +/- 0.98 0.005% * 1.8836% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2922 (1.94, 2.20, 35.39 ppm): 9 chemical-shift based assignments, quality = 0.982, support = 3.97, residual support = 65.2: O HB3 GLU- 77 - QG GLU- 77 2.30 +/- 0.07 99.973% * 98.1629% (0.98 3.97 65.18) = 100.000% kept HB3 GLU- 16 - QG GLU- 77 9.57 +/- 1.04 0.023% * 0.1388% (0.28 0.02 0.02) = 0.000% HB3 GLN 83 - QG GLU- 77 14.38 +/- 0.74 0.002% * 0.3028% (0.60 0.02 0.02) = 0.000% HB3 ARG+ 53 - QG GLU- 77 18.77 +/- 0.74 0.000% * 0.4330% (0.86 0.02 0.02) = 0.000% HB VAL 65 - QG GLU- 77 15.37 +/- 0.70 0.001% * 0.1245% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 60 - QG GLU- 77 19.66 +/- 0.80 0.000% * 0.1388% (0.28 0.02 0.02) = 0.000% HB3 TYR 31 - QG GLU- 77 23.72 +/- 0.92 0.000% * 0.2626% (0.52 0.02 0.02) = 0.000% QB GLU- 6 - QG GLU- 77 22.43 +/- 0.41 0.000% * 0.1541% (0.31 0.02 0.02) = 0.000% QG PRO 37 - QG GLU- 77 25.07 +/- 0.41 0.000% * 0.2826% (0.56 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2923 (1.55, 2.20, 35.39 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 0.0198, residual support = 0.0198: HG2 LYS+ 72 - QG GLU- 77 7.52 +/- 0.54 99.047% * 42.8713% (0.97 0.02 0.02) = 99.215% kept HG12 ILE 85 - QG GLU- 77 17.24 +/- 0.56 0.711% * 42.2096% (0.96 0.02 0.02) = 0.701% QG ARG+ 90 - QG GLU- 77 20.85 +/- 0.91 0.243% * 14.9192% (0.34 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 20 structures by 2.02 A, eliminated. Peak unassigned. Peak 2924 (2.96, 2.20, 35.39 ppm): 9 chemical-shift based assignments, quality = 0.331, support = 0.0196, residual support = 0.0196: QE LYS+ 72 - QG GLU- 77 3.85 +/- 0.37 98.459% * 6.4245% (0.34 0.02 0.02) = 97.966% kept QE LYS+ 17 - QG GLU- 77 8.45 +/- 0.93 1.391% * 8.4440% (0.44 0.02 0.02) = 1.819% QE LYS+ 11 - QG GLU- 77 12.41 +/- 0.79 0.107% * 7.7430% (0.41 0.02 0.02) = 0.128% HD3 ARG+ 48 - QG GLU- 77 16.50 +/- 1.10 0.016% * 16.8911% (0.89 0.02 0.02) = 0.042% QE LYS+ 55 - QG GLU- 77 18.66 +/- 0.73 0.008% * 12.9374% (0.68 0.02 0.02) = 0.017% HE3 LYS+ 60 - QG GLU- 77 19.62 +/- 1.44 0.008% * 12.9374% (0.68 0.02 0.02) = 0.015% HB3 PHE 9 - QG GLU- 77 18.56 +/- 0.32 0.009% * 5.8131% (0.31 0.02 0.02) = 0.008% HB2 ASP- 89 - QG GLU- 77 25.04 +/- 0.56 0.001% * 11.4235% (0.60 0.02 0.02) = 0.003% HD3 ARG+ 88 - QG GLU- 77 27.09 +/- 1.54 0.001% * 17.3862% (0.91 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2925 (2.17, 2.73, 41.00 ppm): 18 chemical-shift based assignments, quality = 0.196, support = 3.24, residual support = 32.3: HB2 GLU- 77 - QB ASP- 78 4.34 +/- 0.27 96.243% * 86.3492% (0.20 3.24 32.35) = 99.969% kept HB2 LEU 82 - QB ASP- 78 11.10 +/- 0.24 0.369% * 2.1580% (0.79 0.02 0.02) = 0.010% HB2 LEU 82 - HB3 TYR 97 9.70 +/- 0.35 0.828% * 0.7236% (0.27 0.02 0.23) = 0.007% QB GLU- 68 - QB ASP- 78 10.84 +/- 0.58 0.448% * 1.0115% (0.37 0.02 0.02) = 0.005% HB2 MET 101 - QB ASP- 78 11.24 +/- 1.95 0.771% * 0.4158% (0.15 0.02 0.02) = 0.004% HB2 MET 101 - HB3 TYR 97 11.74 +/- 1.78 0.821% * 0.1394% (0.05 0.02 0.02) = 0.001% HB2 PHE 84 - HB3 TYR 97 13.56 +/- 0.49 0.111% * 0.9017% (0.33 0.02 0.02) = 0.001% HB2 PHE 84 - QB ASP- 78 17.03 +/- 0.58 0.029% * 2.6891% (0.99 0.02 0.02) = 0.001% HB2 LEU 42 - QB ASP- 78 16.52 +/- 0.42 0.034% * 1.1080% (0.41 0.02 0.02) = 0.000% QG GLN 8 - HB3 TYR 97 13.25 +/- 0.30 0.127% * 0.1583% (0.06 0.02 0.02) = 0.000% HB2 GLU- 77 - HB3 TYR 97 13.74 +/- 0.46 0.105% * 0.1788% (0.07 0.02 0.02) = 0.000% HB2 GLU- 59 - QB ASP- 78 21.51 +/- 0.77 0.007% * 1.6346% (0.60 0.02 0.02) = 0.000% QG GLU- 6 - HB3 TYR 97 15.90 +/- 0.81 0.045% * 0.2012% (0.07 0.02 0.02) = 0.000% HB2 LEU 42 - HB3 TYR 97 17.60 +/- 0.29 0.023% * 0.3715% (0.14 0.02 0.02) = 0.000% QG GLN 8 - QB ASP- 78 19.08 +/- 0.24 0.014% * 0.4720% (0.17 0.02 0.02) = 0.000% QB GLU- 68 - HB3 TYR 97 18.61 +/- 0.38 0.016% * 0.3392% (0.12 0.02 0.02) = 0.000% QG GLU- 6 - QB ASP- 78 21.81 +/- 0.56 0.006% * 0.6000% (0.22 0.02 0.02) = 0.000% HB2 GLU- 59 - HB3 TYR 97 27.22 +/- 0.72 0.002% * 0.5481% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2926 (1.66, 4.59, 45.16 ppm): 9 chemical-shift based assignments, quality = 0.583, support = 0.0184, residual support = 0.0184: QB PRO 12 - HA1 GLY 79 6.59 +/- 0.83 93.985% * 10.8092% (0.63 0.02 0.02) = 91.979% kept QD LYS+ 17 - HA1 GLY 79 11.75 +/- 0.93 3.980% * 16.1254% (0.95 0.02 0.02) = 5.811% QD LYS+ 11 - HA1 GLY 79 13.41 +/- 0.49 1.476% * 13.3796% (0.78 0.02 0.02) = 1.788% HG2 PRO 25 - HA1 GLY 79 19.64 +/- 0.83 0.157% * 12.7696% (0.75 0.02 0.02) = 0.182% HB2 LEU 43 - HA1 GLY 79 22.83 +/- 0.35 0.071% * 15.8061% (0.93 0.02 0.02) = 0.101% QD LYS+ 60 - HA1 GLY 79 18.53 +/- 1.81 0.238% * 2.5781% (0.15 0.02 0.02) = 0.056% HB3 LYS+ 55 - HA1 GLY 79 25.40 +/- 0.67 0.034% * 16.5612% (0.97 0.02 0.02) = 0.052% HD3 LYS+ 55 - HA1 GLY 79 25.76 +/- 0.75 0.033% * 6.2711% (0.37 0.02 0.02) = 0.019% HB2 LYS+ 56 - HA1 GLY 79 26.85 +/- 1.30 0.025% * 5.6996% (0.33 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 19 structures by 1.09 A, eliminated. Peak unassigned. Peak 2927 (0.77, 1.58, 26.65 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 2.84, residual support = 5.85: T QG2 ILE 96 - QG LYS+ 80 2.80 +/- 0.28 96.499% * 98.1188% (0.61 2.84 5.85) = 99.982% kept HB2 LEU 76 - QG LYS+ 80 5.68 +/- 0.53 2.254% * 0.4270% (0.38 0.02 0.90) = 0.010% QG2 VAL 71 - QG LYS+ 80 6.25 +/- 0.57 1.199% * 0.5985% (0.53 0.02 0.02) = 0.008% HG LEU 22 - QG LYS+ 80 10.90 +/- 1.04 0.046% * 0.3880% (0.34 0.02 0.02) = 0.000% QG2 VAL 61 - QG LYS+ 80 16.48 +/- 0.69 0.003% * 0.4677% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2928 (0.39, 1.58, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.41, support = 1.0, residual support = 0.895: QD2 LEU 76 - QG LYS+ 80 3.40 +/- 0.51 94.541% * 95.9592% (0.41 1.00 0.90) = 99.757% kept T QD1 LEU 76 - QG LYS+ 80 5.52 +/- 0.43 5.459% * 4.0408% (0.87 0.02 0.90) = 0.243% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2929 (2.19, 1.58, 26.65 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 2.28, residual support = 6.36: T HB2 GLU- 77 - QG LYS+ 80 4.63 +/- 0.13 63.520% * 95.6598% (0.95 2.29 6.38) = 99.581% kept QG GLU- 77 - QG LYS+ 80 5.37 +/- 0.38 27.869% * 0.6737% (0.76 0.02 6.38) = 0.308% HB2 MET 101 - QG LYS+ 80 6.92 +/- 0.95 8.013% * 0.7906% (0.90 0.02 0.02) = 0.104% QB GLU- 68 - QG LYS+ 80 11.20 +/- 0.65 0.345% * 0.8795% (1.00 0.02 0.02) = 0.005% HB2 LEU 42 - QG LYS+ 80 13.42 +/- 0.71 0.114% * 0.8737% (0.99 0.02 0.02) = 0.002% HB2 PHE 84 - QG LYS+ 80 13.28 +/- 0.68 0.119% * 0.2721% (0.31 0.02 0.02) = 0.001% QG GLU- 6 - QG LYS+ 80 18.07 +/- 0.76 0.018% * 0.8507% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2930 (2.97, 1.58, 26.65 ppm): 9 chemical-shift based assignments, quality = 0.318, support = 0.0121, residual support = 0.0121: QE LYS+ 72 - QG LYS+ 80 7.57 +/- 0.37 52.482% * 11.7943% (0.53 0.02 0.02) = 60.380% kept QE LYS+ 17 - QG LYS+ 80 8.44 +/- 0.84 31.558% * 6.2329% (0.28 0.02 0.02) = 19.187% QE LYS+ 11 - QG LYS+ 80 9.96 +/- 1.34 14.079% * 13.5969% (0.61 0.02 0.02) = 18.673% HD3 ARG+ 48 - QG LYS+ 80 16.28 +/- 0.52 0.536% * 16.2784% (0.73 0.02 0.02) = 0.851% HB3 PHE 9 - QG LYS+ 80 15.21 +/- 0.53 0.800% * 3.9260% (0.18 0.02 0.02) = 0.307% HE3 LYS+ 60 - QG LYS+ 80 19.07 +/- 1.44 0.224% * 10.9117% (0.49 0.02 0.02) = 0.239% QE LYS+ 55 - QG LYS+ 80 19.47 +/- 0.85 0.183% * 10.9117% (0.49 0.02 0.02) = 0.195% HD3 ARG+ 88 - QG LYS+ 80 23.83 +/- 1.67 0.059% * 17.1320% (0.76 0.02 0.02) = 0.099% HB2 ASP- 89 - QG LYS+ 80 22.41 +/- 0.70 0.078% * 9.2161% (0.41 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 20 structures by 2.07 A, eliminated. Peak unassigned. Peak 2931 (5.05, 1.58, 26.65 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 14.4: O HA LYS+ 80 - QG LYS+ 80 3.36 +/- 0.03 99.987% * 98.4921% (0.90 2.00 14.35) = 100.000% kept HA1 GLY 66 - QG LYS+ 80 15.57 +/- 0.73 0.011% * 0.7975% (0.73 0.02 0.02) = 0.000% HA LYS+ 56 - QG LYS+ 80 20.73 +/- 0.80 0.002% * 0.7104% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2932 (6.45, 1.58, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.4, residual support = 6.38: HN GLU- 77 - QG LYS+ 80 3.10 +/- 0.29 100.000% *100.0000% (0.15 1.40 6.38) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2933 (7.57, 1.58, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 3.1, residual support = 14.4: HN LYS+ 80 - QG LYS+ 80 1.84 +/- 0.07 100.000% * 97.2112% (0.15 3.10 14.35) = 100.000% kept HN ASN 29 - QG LYS+ 80 20.33 +/- 0.86 0.000% * 2.7888% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2934 (9.22, 1.58, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.73, support = 0.0158, residual support = 0.0158: HN ARG+ 57 - QG LYS+ 80 21.16 +/- 0.89 71.232% * 60.3483% (0.92 0.02 0.02) = 79.029% kept HN GLY 58 - QG LYS+ 80 24.61 +/- 0.90 28.768% * 39.6517% (0.61 0.02 0.02) = 20.971% Distance limit 5.50 A violated in 20 structures by 15.66 A, eliminated. Peak unassigned. Peak 2935 (9.21, 5.06, 55.39 ppm): 3 chemical-shift based assignments, quality = 0.334, support = 3.15, residual support = 12.5: O HN TYR 81 - HA LYS+ 80 2.50 +/- 0.05 100.000% * 98.7402% (0.33 3.15 12.47) = 100.000% kept HN ARG+ 57 - HA LYS+ 80 24.43 +/- 0.69 0.000% * 0.8956% (0.48 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 80 28.18 +/- 0.74 0.000% * 0.3641% (0.19 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2936 (1.77, 2.16, 45.70 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 5.94, residual support = 143.0: O HG LEU 82 - HB2 LEU 82 2.89 +/- 0.17 98.990% * 98.1850% (0.90 5.94 142.96) = 99.997% kept HB ILE 95 - HB2 LEU 82 6.57 +/- 0.57 0.942% * 0.2598% (0.71 0.02 0.02) = 0.003% HB3 LYS+ 17 - HB2 LEU 82 10.89 +/- 1.37 0.046% * 0.1604% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 82 14.45 +/- 0.60 0.007% * 0.3578% (0.98 0.02 0.02) = 0.000% HB VAL 61 - HB2 LEU 82 13.91 +/- 0.83 0.008% * 0.1742% (0.48 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 LEU 82 16.98 +/- 0.46 0.003% * 0.3570% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB2 LEU 82 18.53 +/- 0.57 0.002% * 0.3453% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB2 LEU 82 16.68 +/- 0.41 0.003% * 0.1604% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2937 (0.94, 2.16, 45.70 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 5.37, residual support = 143.0: O T QD2 LEU 82 - HB2 LEU 82 2.49 +/- 0.44 99.826% * 98.4194% (0.88 5.37 142.96) = 99.999% kept QG2 VAL 52 - HB2 LEU 82 8.63 +/- 0.40 0.073% * 0.4076% (0.98 0.02 0.02) = 0.000% T QG2 ILE 14 - HB2 LEU 82 9.92 +/- 0.63 0.053% * 0.3122% (0.75 0.02 0.02) = 0.000% T QG2 ILE 85 - HB2 LEU 82 10.02 +/- 0.30 0.034% * 0.0630% (0.15 0.02 0.02) = 0.000% T QD1 LEU 26 - HB2 LEU 82 13.17 +/- 0.78 0.011% * 0.0630% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB2 LEU 82 16.32 +/- 1.33 0.002% * 0.4076% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HB2 LEU 82 17.79 +/- 1.25 0.001% * 0.3271% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2938 (0.24, 2.16, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.96, residual support = 5.36: T QG2 VAL 94 - HB2 LEU 82 3.82 +/- 0.84 68.461% * 98.9575% (0.93 1.97 5.38) = 99.517% kept QD1 LEU 22 - HB2 LEU 82 4.75 +/- 0.78 31.539% * 1.0425% (0.96 0.02 6.61) = 0.483% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2939 (0.92, 1.23, 45.70 ppm): 6 chemical-shift based assignments, quality = 0.334, support = 5.37, residual support = 143.0: O T QD2 LEU 82 - HB3 LEU 82 2.87 +/- 0.44 99.721% * 97.5167% (0.33 5.37 142.96) = 99.999% kept T QG2 VAL 52 - HB3 LEU 82 8.89 +/- 0.42 0.134% * 0.6029% (0.55 0.02 0.02) = 0.001% QG2 ILE 14 - HB3 LEU 82 9.61 +/- 0.76 0.120% * 0.2371% (0.22 0.02 0.02) = 0.000% QD1 LEU 26 - HB3 LEU 82 12.69 +/- 0.49 0.019% * 0.6889% (0.63 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 LEU 82 16.98 +/- 0.77 0.003% * 0.6889% (0.63 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HB3 LEU 82 17.49 +/- 1.25 0.003% * 0.2655% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2940 (1.76, 1.23, 45.70 ppm): 10 chemical-shift based assignments, quality = 0.673, support = 5.91, residual support = 143.0: O T HG LEU 82 - HB3 LEU 82 2.75 +/- 0.17 99.281% * 97.3440% (0.67 5.91 142.96) = 99.997% kept HB ILE 95 - HB3 LEU 82 6.93 +/- 0.55 0.567% * 0.4535% (0.93 0.02 0.02) = 0.003% HB ILE 14 - HB3 LEU 82 9.22 +/- 1.11 0.081% * 0.0949% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 17 - HB3 LEU 82 10.55 +/- 1.40 0.041% * 0.1067% (0.22 0.02 0.02) = 0.000% HB VAL 61 - HB3 LEU 82 13.46 +/- 0.68 0.008% * 0.3664% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 LEU 82 14.56 +/- 0.51 0.005% * 0.4300% (0.88 0.02 0.02) = 0.000% HB3 PRO 25 - HB3 LEU 82 12.53 +/- 0.68 0.012% * 0.0740% (0.15 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HB3 LEU 82 17.10 +/- 0.53 0.002% * 0.4159% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 LEU 82 16.48 +/- 0.35 0.002% * 0.3481% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 55 - HB3 LEU 82 18.43 +/- 0.58 0.001% * 0.3664% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2941 (1.23, 1.72, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.0387, support = 1.0, residual support = 0.582: HB3 LYS+ 56 - QD LYS+ 60 7.54 +/- 0.64 12.029% * 38.8358% (0.04 1.05 0.61) = 95.089% kept HG3 GLU- 23 - QD LYS+ 60 3.77 +/- 2.14 86.698% * 0.1316% (0.01 0.02 0.02) = 2.323% HB3 LYS+ 56 - HG12 ILE 38 13.11 +/- 0.63 0.378% * 17.6973% (0.98 0.02 0.02) = 1.362% HB3 LEU 42 - HG12 ILE 38 13.58 +/- 0.88 0.388% * 9.4990% (0.52 0.02 0.02) = 0.751% QG1 VAL 65 - HG12 ILE 38 15.96 +/- 1.06 0.124% * 12.4020% (0.69 0.02 0.02) = 0.312% HB3 LEU 82 - HG12 ILE 38 19.72 +/- 0.88 0.031% * 16.6667% (0.92 0.02 0.02) = 0.105% HG3 GLU- 23 - HG12 ILE 38 19.21 +/- 0.48 0.035% * 3.1619% (0.17 0.02 0.02) = 0.022% QG1 VAL 65 - QD LYS+ 60 13.39 +/- 1.18 0.166% * 0.5163% (0.03 0.02 0.02) = 0.017% HB3 LEU 82 - QD LYS+ 60 13.65 +/- 1.87 0.094% * 0.6939% (0.04 0.02 0.02) = 0.013% HB3 LEU 42 - QD LYS+ 60 15.45 +/- 1.59 0.056% * 0.3955% (0.02 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 20 structures by 2.04 A, eliminated. Peak unassigned. Peak 2942 (1.23, 1.78, 27.95 ppm): 20 chemical-shift based assignments, quality = 0.875, support = 5.65, residual support = 136.7: O T HB3 LEU 82 - HG LEU 82 2.75 +/- 0.17 50.326% * 94.2473% (0.91 5.91 142.96) = 95.614% kept O T HB3 LEU 42 - HG LEU 42 2.76 +/- 0.25 48.627% * 4.4738% (0.05 5.31 221.68) = 4.385% QG1 VAL 65 - HG3 ARG+ 53 7.02 +/- 1.20 0.348% * 0.0578% (0.17 0.02 0.02) = 0.000% QG1 VAL 65 - HG2 ARG+ 53 7.41 +/- 1.28 0.470% * 0.0199% (0.06 0.02 0.02) = 0.000% T HB3 LEU 42 - HG LEU 82 10.29 +/- 0.46 0.021% * 0.1817% (0.52 0.02 0.02) = 0.000% HB3 LEU 82 - HG LEU 42 8.05 +/- 0.91 0.101% * 0.0295% (0.08 0.02 0.02) = 0.000% T HB3 LEU 42 - HG3 ARG+ 53 10.14 +/- 0.77 0.020% * 0.0443% (0.13 0.02 0.02) = 0.000% T HB3 LEU 42 - HG2 ARG+ 53 8.91 +/- 0.92 0.049% * 0.0152% (0.04 0.02 0.02) = 0.000% QG1 VAL 65 - HG LEU 82 14.64 +/- 0.31 0.002% * 0.2373% (0.68 0.02 0.02) = 0.000% HG3 GLU- 23 - HG LEU 82 11.97 +/- 0.82 0.009% * 0.0605% (0.17 0.02 1.17) = 0.000% HB3 LYS+ 56 - HG3 ARG+ 53 13.33 +/- 1.06 0.005% * 0.0825% (0.24 0.02 0.02) = 0.000% QG1 VAL 65 - HG LEU 42 11.35 +/- 0.47 0.010% * 0.0220% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 56 - HG LEU 82 19.78 +/- 0.64 0.000% * 0.3386% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 56 - HG2 ARG+ 53 13.26 +/- 0.80 0.004% * 0.0284% (0.08 0.02 0.02) = 0.000% T HB3 LEU 82 - HG3 ARG+ 53 17.10 +/- 0.53 0.001% * 0.0777% (0.22 0.02 0.02) = 0.000% HB3 LEU 82 - HG2 ARG+ 53 16.01 +/- 0.47 0.001% * 0.0267% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 56 - HG LEU 42 18.34 +/- 1.00 0.001% * 0.0314% (0.09 0.02 0.02) = 0.000% HG3 GLU- 23 - HG3 ARG+ 53 17.07 +/- 0.59 0.001% * 0.0147% (0.04 0.02 0.02) = 0.000% HG3 GLU- 23 - HG LEU 42 15.60 +/- 1.02 0.002% * 0.0056% (0.02 0.02 0.02) = 0.000% HG3 GLU- 23 - HG2 ARG+ 53 16.49 +/- 0.63 0.001% * 0.0051% (0.01 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2943 (0.94, 1.78, 27.95 ppm): 28 chemical-shift based assignments, quality = 0.889, support = 5.32, residual support = 143.0: O T QD2 LEU 82 - HG LEU 82 2.12 +/- 0.01 95.222% * 97.5971% (0.89 5.32 142.96) = 99.998% kept T QG2 VAL 52 - HG LEU 42 3.69 +/- 0.26 3.994% * 0.0378% (0.09 0.02 15.02) = 0.002% QG2 VAL 52 - HG3 ARG+ 53 6.31 +/- 0.47 0.155% * 0.0995% (0.24 0.02 34.53) = 0.000% T QG2 VAL 52 - HG2 ARG+ 53 5.46 +/- 0.56 0.388% * 0.0342% (0.08 0.02 34.53) = 0.000% QG2 ILE 14 - HG LEU 82 8.31 +/- 0.45 0.028% * 0.3128% (0.76 0.02 0.02) = 0.000% QD2 LEU 82 - HG LEU 42 6.31 +/- 0.50 0.159% * 0.0340% (0.08 0.02 0.02) = 0.000% QG2 VAL 52 - HG LEU 82 9.97 +/- 0.24 0.009% * 0.4083% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HG3 ARG+ 53 10.98 +/- 1.21 0.008% * 0.0798% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG LEU 42 10.42 +/- 1.27 0.009% * 0.0378% (0.09 0.02 0.02) = 0.000% QG2 ILE 85 - HG LEU 82 11.94 +/- 0.24 0.003% * 0.0631% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG2 ARG+ 53 10.89 +/- 1.04 0.007% * 0.0275% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG LEU 82 17.53 +/- 0.72 0.000% * 0.4083% (0.99 0.02 0.02) = 0.000% T QD2 LEU 82 - HG3 ARG+ 53 14.45 +/- 0.39 0.001% * 0.0894% (0.22 0.02 0.02) = 0.000% QD1 LEU 26 - HG LEU 82 13.88 +/- 0.51 0.001% * 0.0631% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HG LEU 82 19.10 +/- 1.11 0.000% * 0.3277% (0.79 0.02 0.02) = 0.000% QG2 ILE 85 - HG LEU 42 10.07 +/- 0.23 0.008% * 0.0059% (0.01 0.02 0.02) = 0.000% QD2 LEU 82 - HG2 ARG+ 53 13.60 +/- 0.35 0.001% * 0.0308% (0.07 0.02 0.02) = 0.000% QG2 ILE 14 - HG LEU 42 13.70 +/- 0.85 0.001% * 0.0290% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG3 ARG+ 53 16.88 +/- 0.85 0.000% * 0.0995% (0.24 0.02 0.02) = 0.000% QG2 ILE 14 - HG3 ARG+ 53 17.06 +/- 0.61 0.000% * 0.0762% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG2 ARG+ 53 16.16 +/- 0.86 0.001% * 0.0342% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 56 - HG LEU 42 16.64 +/- 1.23 0.000% * 0.0304% (0.07 0.02 0.02) = 0.000% QD1 LEU 26 - HG3 ARG+ 53 14.91 +/- 0.80 0.001% * 0.0154% (0.04 0.02 0.02) = 0.000% QG2 ILE 14 - HG2 ARG+ 53 16.63 +/- 0.83 0.000% * 0.0262% (0.06 0.02 0.02) = 0.000% QG2 ILE 85 - HG3 ARG+ 53 17.22 +/- 0.72 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% QD1 LEU 26 - HG2 ARG+ 53 14.47 +/- 0.58 0.001% * 0.0053% (0.01 0.02 0.02) = 0.000% QD1 LEU 26 - HG LEU 42 15.28 +/- 0.86 0.001% * 0.0059% (0.01 0.02 0.02) = 0.000% QG2 ILE 85 - HG2 ARG+ 53 16.13 +/- 0.95 0.001% * 0.0053% (0.01 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2944 (0.24, 1.78, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.0908, support = 5.48, residual support = 46.2: QG2 VAL 94 - HG LEU 42 2.54 +/- 0.52 93.582% * 90.3692% (0.09 5.49 46.25) = 99.804% kept QG2 VAL 94 - HG LEU 82 5.27 +/- 0.38 2.769% * 3.5536% (0.98 0.02 5.38) = 0.116% QD1 LEU 22 - HG LEU 82 5.71 +/- 0.71 1.768% * 3.4601% (0.96 0.02 6.61) = 0.072% QD1 LEU 22 - HG LEU 42 6.48 +/- 1.30 1.760% * 0.3206% (0.09 0.02 0.02) = 0.007% QD1 LEU 22 - HG3 ARG+ 53 10.65 +/- 0.75 0.035% * 0.8429% (0.23 0.02 0.02) = 0.000% QD1 LEU 22 - HG2 ARG+ 53 9.84 +/- 0.69 0.051% * 0.2901% (0.08 0.02 0.02) = 0.000% QG2 VAL 94 - HG3 ARG+ 53 11.85 +/- 0.36 0.013% * 0.8657% (0.24 0.02 0.02) = 0.000% QG2 VAL 94 - HG2 ARG+ 53 10.91 +/- 0.43 0.022% * 0.2979% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2945 (0.24, 1.23, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.735, support = 1.48, residual support = 4.07: T QG2 VAL 94 - HB3 LEU 82 4.33 +/- 0.69 53.745% * 72.7887% (0.97 1.95 5.38) = 75.658% kept QD1 LEU 22 - HB3 LEU 82 4.46 +/- 0.55 46.255% * 27.2113% (0.95 0.75 6.61) = 24.342% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2946 (5.13, 1.78, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.561, support = 4.78, residual support = 142.9: O T HA LEU 82 - HG LEU 82 3.00 +/- 0.14 96.731% * 98.4842% (0.56 4.78 142.96) = 99.983% kept T HA LYS+ 11 - HG LEU 82 5.87 +/- 0.33 1.921% * 0.6722% (0.91 0.02 14.36) = 0.014% HA GLN 83 - HG LEU 82 6.43 +/- 0.07 1.050% * 0.2733% (0.37 0.02 28.51) = 0.003% HA LEU 82 - HG LEU 42 8.88 +/- 0.48 0.160% * 0.0382% (0.05 0.02 0.02) = 0.000% HA GLN 83 - HG LEU 42 9.54 +/- 0.54 0.103% * 0.0253% (0.03 0.02 0.02) = 0.000% HA LYS+ 11 - HG LEU 42 12.47 +/- 1.06 0.023% * 0.0623% (0.08 0.02 0.02) = 0.000% T HA LYS+ 11 - HG3 ARG+ 53 19.39 +/- 0.71 0.001% * 0.1637% (0.22 0.02 0.02) = 0.000% T HA LEU 82 - HG3 ARG+ 53 19.08 +/- 0.46 0.002% * 0.1004% (0.14 0.02 0.02) = 0.000% HA LYS+ 11 - HG2 ARG+ 53 18.38 +/- 0.63 0.002% * 0.0564% (0.08 0.02 0.02) = 0.000% HA GLN 83 - HG3 ARG+ 53 18.88 +/- 0.49 0.002% * 0.0666% (0.09 0.02 0.02) = 0.000% HA LEU 82 - HG2 ARG+ 53 17.96 +/- 0.48 0.002% * 0.0346% (0.05 0.02 0.02) = 0.000% HA GLN 83 - HG2 ARG+ 53 17.66 +/- 0.62 0.003% * 0.0229% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2947 (0.24, 1.27, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 2.58, residual support = 6.59: T QD1 LEU 22 - QD1 LEU 82 3.11 +/- 0.71 73.550% * 99.2594% (0.98 2.59 6.61) = 99.732% kept QG2 VAL 94 - QD1 LEU 82 3.91 +/- 0.41 26.450% * 0.7406% (0.94 0.02 5.38) = 0.268% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2948 (0.34, 1.27, 26.65 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 0.744, residual support = 3.41: QG1 VAL 71 - QD1 LEU 82 3.58 +/- 0.13 83.719% * 91.3677% (0.22 0.75 3.44) = 99.265% kept QD1 LEU 63 - QD1 LEU 82 5.02 +/- 0.29 11.776% * 2.4365% (0.22 0.02 0.02) = 0.372% QD1 ILE 24 - QD1 LEU 82 5.89 +/- 0.30 4.504% * 6.1959% (0.56 0.02 0.02) = 0.362% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2949 (0.93, 1.27, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 4.59, residual support = 143.0: O T QD2 LEU 82 - QD1 LEU 82 2.08 +/- 0.03 99.769% * 97.9239% (0.65 4.59 142.96) = 99.999% kept QG2 ILE 14 - QD1 LEU 82 6.28 +/- 0.50 0.150% * 0.3214% (0.49 0.02 0.02) = 0.000% T QG2 VAL 52 - QD1 LEU 82 6.97 +/- 0.24 0.072% * 0.5727% (0.87 0.02 0.02) = 0.000% QD1 LEU 26 - QD1 LEU 82 10.46 +/- 0.40 0.006% * 0.2252% (0.34 0.02 0.02) = 0.000% HB3 ARG+ 48 - QD1 LEU 82 14.27 +/- 0.70 0.001% * 0.6095% (0.92 0.02 0.02) = 0.000% T HG3 LYS+ 56 - QD1 LEU 82 14.07 +/- 0.91 0.001% * 0.3474% (0.52 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2950 (0.57, 1.27, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.763, support = 1.5, residual support = 6.61: T QD2 LEU 22 - QD1 LEU 82 2.37 +/- 0.45 99.799% * 99.0219% (0.76 1.50 6.61) = 99.998% kept T QD2 LEU 63 - QD1 LEU 82 7.12 +/- 0.28 0.201% * 0.9781% (0.56 0.02 0.02) = 0.002% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 2951 (1.75, 1.27, 26.65 ppm): 9 chemical-shift based assignments, quality = 0.41, support = 5.32, residual support = 143.0: O HG LEU 82 - QD1 LEU 82 2.12 +/- 0.01 99.560% * 95.2988% (0.41 5.32 142.96) = 99.998% kept HB ILE 14 - QD1 LEU 82 5.63 +/- 0.74 0.374% * 0.3583% (0.41 0.02 0.02) = 0.001% HB ILE 95 - QD1 LEU 82 7.81 +/- 0.19 0.041% * 0.8638% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 LEU 82 9.99 +/- 0.40 0.009% * 0.5638% (0.65 0.02 0.02) = 0.000% HB VAL 61 - QD1 LEU 82 10.78 +/- 0.53 0.006% * 0.8410% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 55 - QD1 LEU 82 12.62 +/- 0.34 0.002% * 0.8244% (0.94 0.02 0.02) = 0.000% HB3 PRO 25 - QD1 LEU 82 10.97 +/- 0.52 0.005% * 0.2973% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 53 - QD1 LEU 82 13.60 +/- 0.46 0.001% * 0.5286% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD1 LEU 82 14.34 +/- 0.53 0.001% * 0.4242% (0.49 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2952 (2.15, 1.27, 26.65 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 5.03, residual support = 143.0: O HB2 LEU 82 - QD1 LEU 82 2.48 +/- 0.20 99.582% * 98.8458% (0.98 5.03 142.96) = 99.999% kept HB2 PHE 84 - QD1 LEU 82 7.35 +/- 0.40 0.157% * 0.2914% (0.72 0.02 0.02) = 0.000% HB2 ASN 74 - QD1 LEU 82 6.98 +/- 0.26 0.219% * 0.0894% (0.22 0.02 0.02) = 0.000% QG GLN 8 - QD1 LEU 82 10.85 +/- 0.18 0.016% * 0.2434% (0.61 0.02 0.02) = 0.000% HB ILE 85 - QD1 LEU 82 10.81 +/- 0.23 0.016% * 0.0703% (0.17 0.02 0.02) = 0.000% HB2 GLU- 59 - QD1 LEU 82 16.02 +/- 0.48 0.002% * 0.3978% (0.99 0.02 0.02) = 0.000% HB3 MET 101 - QD1 LEU 82 12.60 +/- 1.09 0.009% * 0.0619% (0.15 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2953 (2.55, 1.27, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.86, residual support = 25.2: T HB3 PHE 13 - QD1 LEU 82 3.95 +/- 0.94 90.712% * 97.4733% (0.72 3.87 25.23) = 99.938% kept HB3 TYR 81 - QD1 LEU 82 6.44 +/- 0.24 7.188% * 0.6929% (1.00 0.02 11.26) = 0.056% HB3 ASN 75 - QD1 LEU 82 8.30 +/- 0.46 1.853% * 0.2143% (0.31 0.02 0.02) = 0.004% HE2 LYS+ 56 - QD1 LEU 82 13.74 +/- 0.66 0.077% * 0.6411% (0.92 0.02 0.02) = 0.001% HB3 ASP- 41 - QD1 LEU 82 12.11 +/- 0.47 0.167% * 0.2855% (0.41 0.02 0.02) = 0.001% HG3 MET 1 - QD1 LEU 82 23.93 +/- 2.55 0.003% * 0.6929% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2954 (3.11, 1.27, 26.65 ppm): 5 chemical-shift based assignments, quality = 0.339, support = 2.24, residual support = 25.2: HB2 PHE 13 - QD1 LEU 82 4.11 +/- 1.17 86.364% * 96.0792% (0.34 2.25 25.23) = 99.709% kept HB3 TRP 67 - QD1 LEU 82 6.42 +/- 0.44 10.306% * 2.1718% (0.87 0.02 29.29) = 0.269% HB2 PHE 9 - QD1 LEU 82 8.03 +/- 0.28 3.033% * 0.5574% (0.22 0.02 1.46) = 0.020% HB3 TYR 86 - QD1 LEU 82 12.63 +/- 0.64 0.206% * 0.4955% (0.20 0.02 0.02) = 0.001% HD2 ARG+ 48 - QD1 LEU 82 14.32 +/- 0.41 0.091% * 0.6961% (0.28 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2955 (4.25, 1.27, 26.65 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 2.25, residual support = 25.2: T HA PHE 13 - QD1 LEU 82 2.91 +/- 0.37 99.785% * 97.5069% (0.69 2.25 25.23) = 99.997% kept HA ASN 75 - QD1 LEU 82 8.64 +/- 0.20 0.192% * 1.2618% (1.00 0.02 0.02) = 0.002% HA GLU- 59 - QD1 LEU 82 15.99 +/- 0.43 0.005% * 1.0104% (0.80 0.02 0.02) = 0.000% HD2 PRO 33 - QD1 LEU 82 13.17 +/- 0.43 0.018% * 0.2210% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2956 (4.79, 1.27, 26.65 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 3.35, residual support = 11.3: HA TYR 81 - QD1 LEU 82 4.37 +/- 0.21 99.216% * 99.3235% (0.72 3.35 11.26) = 99.997% kept HA THR 64 - QD1 LEU 82 10.55 +/- 0.24 0.541% * 0.4949% (0.61 0.02 0.02) = 0.003% HA TRP 50 - QD1 LEU 82 12.06 +/- 0.31 0.244% * 0.1816% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2957 (5.11, 1.27, 26.65 ppm): 3 chemical-shift based assignments, quality = 0.557, support = 0.0112, residual support = 15.9: HA GLN 83 - QD1 LEU 82 5.86 +/- 0.07 20.167% * 49.1843% (1.00 0.02 28.51) = 55.809% kept HA LYS+ 11 - QD1 LEU 82 4.62 +/- 0.40 79.566% * 9.7335% (0.20 0.02 14.36) = 43.574% HA VAL 40 - QD1 LEU 82 12.21 +/- 0.46 0.267% * 41.0822% (0.83 0.02 0.02) = 0.617% Distance limit 5.50 A violated in 20 structures by 0.36 A, eliminated. Peak unassigned. Peak 2958 (0.25, 0.95, 25.68 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 1.74, residual support = 5.38: QG2 VAL 94 - QD2 LEU 82 2.74 +/- 0.38 94.867% * 98.1244% (0.72 1.74 5.38) = 99.932% kept QD1 LEU 22 - QD2 LEU 82 4.88 +/- 0.76 5.052% * 1.2421% (0.80 0.02 6.61) = 0.067% QD1 LEU 22 - HG3 LYS+ 56 10.18 +/- 1.48 0.076% * 0.3322% (0.21 0.02 0.02) = 0.000% QG2 VAL 94 - HG3 LYS+ 56 14.98 +/- 1.03 0.005% * 0.3012% (0.19 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2959 (0.39, 0.95, 25.68 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 2.95, residual support = 15.9: T QD1 LEU 76 - QD2 LEU 82 1.95 +/- 0.43 53.574% * 99.5264% (0.65 2.96 15.96) = 99.799% kept T QD2 LEU 76 - QD2 LEU 82 1.93 +/- 0.22 46.426% * 0.2317% (0.22 0.02 15.96) = 0.201% T QD1 LEU 76 - HG3 LYS+ 56 16.19 +/- 0.98 0.000% * 0.1800% (0.17 0.02 0.02) = 0.000% T QD2 LEU 76 - HG3 LYS+ 56 18.31 +/- 0.85 0.000% * 0.0620% (0.06 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2960 (1.26, 0.95, 25.68 ppm): 10 chemical-shift based assignments, quality = 0.865, support = 4.58, residual support = 142.9: O T QD1 LEU 82 - QD2 LEU 82 2.08 +/- 0.03 72.069% * 98.9503% (0.87 4.59 142.96) = 99.968% kept O T HB3 LEU 82 - QD2 LEU 82 2.87 +/- 0.44 16.036% * 0.0768% (0.15 0.02 142.96) = 0.017% O T HD2 LYS+ 56 - HG3 LYS+ 56 2.83 +/- 0.13 11.863% * 0.0861% (0.17 0.02 236.52) = 0.014% HB3 LEU 63 - QD2 LEU 82 8.24 +/- 0.36 0.019% * 0.2618% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HG3 LYS+ 56 9.95 +/- 1.17 0.008% * 0.0700% (0.14 0.02 0.02) = 0.000% QG2 THR 51 - QD2 LEU 82 11.59 +/- 0.30 0.002% * 0.0768% (0.15 0.02 0.02) = 0.000% T QD1 LEU 82 - HG3 LYS+ 56 14.07 +/- 0.91 0.001% * 0.1154% (0.23 0.02 0.02) = 0.000% T HD2 LYS+ 56 - QD2 LEU 82 16.62 +/- 0.81 0.000% * 0.3219% (0.65 0.02 0.02) = 0.000% QG2 THR 51 - HG3 LYS+ 56 12.80 +/- 0.62 0.001% * 0.0205% (0.04 0.02 0.02) = 0.000% T HB3 LEU 82 - HG3 LYS+ 56 17.49 +/- 1.25 0.000% * 0.0205% (0.04 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2961 (1.63, 0.95, 25.68 ppm): 16 chemical-shift based assignments, quality = 0.231, support = 8.58, residual support = 236.4: O HB2 LYS+ 56 - HG3 LYS+ 56 2.86 +/- 0.15 85.853% * 96.5771% (0.23 8.59 236.52) = 99.962% kept HB VAL 94 - QD2 LEU 82 4.66 +/- 0.77 9.617% * 0.1919% (0.20 0.02 5.38) = 0.022% QB PRO 12 - QD2 LEU 82 6.38 +/- 0.17 0.722% * 0.5491% (0.56 0.02 0.33) = 0.005% QD LYS+ 11 - QD2 LEU 82 6.39 +/- 0.60 0.880% * 0.3987% (0.41 0.02 14.36) = 0.004% HB ILE 96 - QD2 LEU 82 5.67 +/- 0.49 1.629% * 0.1698% (0.17 0.02 3.50) = 0.003% QD LYS+ 17 - QD2 LEU 82 6.63 +/- 1.25 1.182% * 0.2159% (0.22 0.02 0.02) = 0.003% HB2 LEU 43 - QD2 LEU 82 10.50 +/- 0.37 0.037% * 0.2418% (0.25 0.02 0.02) = 0.000% HG LEU 43 - QD2 LEU 82 10.84 +/- 0.78 0.033% * 0.2696% (0.28 0.02 0.02) = 0.000% QD LYS+ 11 - HG3 LYS+ 56 11.72 +/- 1.26 0.025% * 0.1066% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 56 - QD2 LEU 82 16.73 +/- 0.89 0.002% * 0.8412% (0.87 0.02 0.02) = 0.000% QD LYS+ 17 - HG3 LYS+ 56 12.54 +/- 1.23 0.015% * 0.0577% (0.06 0.02 0.02) = 0.000% QB PRO 12 - HG3 LYS+ 56 18.22 +/- 0.96 0.001% * 0.1468% (0.15 0.02 0.02) = 0.000% HG LEU 43 - HG3 LYS+ 56 19.58 +/- 1.24 0.001% * 0.0721% (0.07 0.02 0.02) = 0.000% HB VAL 94 - HG3 LYS+ 56 20.02 +/- 1.36 0.001% * 0.0513% (0.05 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 LYS+ 56 20.91 +/- 1.07 0.001% * 0.0647% (0.07 0.02 0.02) = 0.000% HB ILE 96 - HG3 LYS+ 56 25.85 +/- 1.34 0.000% * 0.0454% (0.05 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2962 (1.76, 0.95, 25.68 ppm): 20 chemical-shift based assignments, quality = 0.685, support = 5.32, residual support = 143.0: O T HG LEU 82 - QD2 LEU 82 2.12 +/- 0.01 98.890% * 96.2051% (0.69 5.32 142.96) = 99.998% kept HB ILE 95 - QD2 LEU 82 6.20 +/- 0.28 0.167% * 0.4982% (0.94 0.02 0.02) = 0.001% HB VAL 61 - HG3 LYS+ 56 5.70 +/- 1.09 0.497% * 0.1077% (0.20 0.02 41.65) = 0.001% T HB2 LYS+ 55 - HG3 LYS+ 56 5.87 +/- 0.49 0.245% * 0.1023% (0.19 0.02 52.33) = 0.000% HD2 LYS+ 55 - HG3 LYS+ 56 7.00 +/- 0.68 0.095% * 0.1077% (0.20 0.02 52.33) = 0.000% T HB ILE 14 - QD2 LEU 82 7.53 +/- 0.67 0.057% * 0.1042% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 17 - QD2 LEU 82 8.80 +/- 1.00 0.025% * 0.1173% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD2 LEU 82 10.82 +/- 0.50 0.006% * 0.4724% (0.89 0.02 0.02) = 0.000% T HG3 ARG+ 53 - HG3 LYS+ 56 10.98 +/- 1.21 0.008% * 0.1222% (0.23 0.02 0.02) = 0.000% HB VAL 61 - QD2 LEU 82 13.10 +/- 0.51 0.002% * 0.4025% (0.76 0.02 0.02) = 0.000% T HG3 ARG+ 53 - QD2 LEU 82 14.45 +/- 0.39 0.001% * 0.4569% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 55 - QD2 LEU 82 14.46 +/- 0.40 0.001% * 0.3825% (0.72 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD2 LEU 82 15.93 +/- 0.48 0.001% * 0.4025% (0.76 0.02 0.02) = 0.000% T HB3 PRO 25 - QD2 LEU 82 13.10 +/- 0.51 0.002% * 0.0813% (0.15 0.02 0.02) = 0.000% T HB3 PRO 25 - HG3 LYS+ 56 12.00 +/- 1.10 0.004% * 0.0217% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG3 LYS+ 56 16.91 +/- 0.86 0.000% * 0.1263% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 17 - HG3 LYS+ 56 14.82 +/- 1.25 0.001% * 0.0314% (0.06 0.02 0.02) = 0.000% T HG LEU 82 - HG3 LYS+ 56 19.10 +/- 1.11 0.000% * 0.0968% (0.18 0.02 0.02) = 0.000% HB ILE 95 - HG3 LYS+ 56 22.19 +/- 1.37 0.000% * 0.1332% (0.25 0.02 0.02) = 0.000% T HB ILE 14 - HG3 LYS+ 56 17.59 +/- 0.99 0.000% * 0.0279% (0.05 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2963 (2.15, 0.95, 25.68 ppm): 16 chemical-shift based assignments, quality = 0.799, support = 5.37, residual support = 142.9: O T HB2 LEU 82 - QD2 LEU 82 2.49 +/- 0.44 96.136% * 97.8267% (0.80 5.37 142.96) = 99.992% kept T HB2 ASN 74 - QD2 LEU 82 4.82 +/- 0.21 3.027% * 0.2039% (0.45 0.02 0.02) = 0.007% HB2 PHE 84 - QD2 LEU 82 7.73 +/- 0.49 0.242% * 0.2039% (0.45 0.02 0.02) = 0.001% QB MET 10 - QD2 LEU 82 6.48 +/- 0.31 0.467% * 0.0796% (0.17 0.02 0.02) = 0.000% T QG GLN 8 - QD2 LEU 82 11.02 +/- 0.35 0.022% * 0.3945% (0.87 0.02 0.02) = 0.000% T HB ILE 85 - QD2 LEU 82 9.92 +/- 0.41 0.045% * 0.1707% (0.37 0.02 0.02) = 0.000% HB3 MET 101 - QD2 LEU 82 10.58 +/- 1.07 0.025% * 0.1551% (0.34 0.02 0.02) = 0.000% HB2 GLU- 59 - HG3 LYS+ 56 10.43 +/- 0.34 0.029% * 0.1151% (0.25 0.02 0.02) = 0.000% HB2 GLU- 59 - QD2 LEU 82 18.54 +/- 0.47 0.001% * 0.4302% (0.94 0.02 0.02) = 0.000% HB2 PHE 84 - HG3 LYS+ 56 15.39 +/- 1.46 0.003% * 0.0545% (0.12 0.02 0.02) = 0.000% T QG GLN 8 - HG3 LYS+ 56 17.11 +/- 1.22 0.001% * 0.1055% (0.23 0.02 0.02) = 0.000% T HB2 LEU 82 - HG3 LYS+ 56 17.79 +/- 1.25 0.001% * 0.0974% (0.21 0.02 0.02) = 0.000% QB MET 10 - HG3 LYS+ 56 17.27 +/- 1.08 0.001% * 0.0213% (0.05 0.02 0.02) = 0.000% T HB ILE 85 - HG3 LYS+ 56 21.16 +/- 1.53 0.000% * 0.0456% (0.10 0.02 0.02) = 0.000% T HB2 ASN 74 - HG3 LYS+ 56 23.12 +/- 1.31 0.000% * 0.0545% (0.12 0.02 0.02) = 0.000% HB3 MET 101 - HG3 LYS+ 56 31.56 +/- 1.63 0.000% * 0.0415% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2964 (2.55, 0.95, 25.68 ppm): 12 chemical-shift based assignments, quality = 0.246, support = 7.22, residual support = 236.2: O HE2 LYS+ 56 - HG3 LYS+ 56 2.83 +/- 0.58 84.610% * 94.4105% (0.25 7.23 236.52) = 99.851% kept HB3 PHE 13 - QD2 LEU 82 4.18 +/- 0.56 12.812% * 0.7680% (0.72 0.02 25.23) = 0.123% HB3 TYR 81 - QD2 LEU 82 5.78 +/- 0.29 1.710% * 1.0553% (1.00 0.02 11.26) = 0.023% HB3 ASN 75 - QD2 LEU 82 6.66 +/- 0.62 0.831% * 0.3264% (0.31 0.02 0.02) = 0.003% T HB3 ASP- 41 - QD2 LEU 82 11.85 +/- 0.47 0.026% * 0.4348% (0.41 0.02 0.02) = 0.000% HE2 LYS+ 56 - QD2 LEU 82 15.61 +/- 0.67 0.005% * 0.9763% (0.92 0.02 0.02) = 0.000% HG3 MET 1 - HG3 LYS+ 56 20.32 +/- 3.60 0.002% * 0.2822% (0.27 0.02 0.02) = 0.000% T HB3 ASP- 41 - HG3 LYS+ 56 16.41 +/- 0.93 0.003% * 0.1163% (0.11 0.02 0.02) = 0.000% HG3 MET 1 - QD2 LEU 82 25.21 +/- 2.37 0.000% * 1.0553% (1.00 0.02 0.02) = 0.000% HB3 PHE 13 - HG3 LYS+ 56 20.72 +/- 1.92 0.001% * 0.2054% (0.19 0.02 0.02) = 0.000% HB3 TYR 81 - HG3 LYS+ 56 23.08 +/- 1.21 0.000% * 0.2822% (0.27 0.02 0.02) = 0.000% HB3 ASN 75 - HG3 LYS+ 56 25.74 +/- 1.22 0.000% * 0.0873% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2965 (4.63, 0.95, 25.68 ppm): 4 chemical-shift based assignments, quality = 0.645, support = 0.02, residual support = 0.02: HA GLU- 77 - QD2 LEU 82 6.07 +/- 0.40 99.800% * 40.7204% (0.65 0.02 0.02) = 99.901% kept HA ASP- 3 - QD2 LEU 82 21.14 +/- 1.43 0.071% * 38.1789% (0.61 0.02 0.02) = 0.066% HA ASP- 3 - HG3 LYS+ 56 20.67 +/- 2.46 0.089% * 10.2105% (0.16 0.02 0.02) = 0.022% HA GLU- 77 - HG3 LYS+ 56 22.72 +/- 1.15 0.040% * 10.8902% (0.17 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 18 structures by 0.59 A, eliminated. Peak unassigned. Peak 2966 (4.76, 0.95, 25.68 ppm): 6 chemical-shift based assignments, quality = 0.183, support = 7.47, residual support = 52.3: HA LYS+ 55 - HG3 LYS+ 56 3.57 +/- 0.47 99.457% * 96.7898% (0.18 7.47 52.33) = 99.996% kept HA ILE 85 - QD2 LEU 82 10.20 +/- 0.25 0.239% * 0.8557% (0.61 0.02 0.02) = 0.002% HA THR 64 - QD2 LEU 82 12.01 +/- 0.26 0.089% * 0.9126% (0.65 0.02 0.02) = 0.001% HA THR 64 - HG3 LYS+ 56 10.30 +/- 0.79 0.188% * 0.2441% (0.17 0.02 1.84) = 0.000% HA LYS+ 55 - QD2 LEU 82 15.15 +/- 0.35 0.023% * 0.9690% (0.69 0.02 0.02) = 0.000% HA ILE 85 - HG3 LYS+ 56 19.30 +/- 1.54 0.005% * 0.2288% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2967 (5.11, 0.95, 25.68 ppm): 6 chemical-shift based assignments, quality = 0.736, support = 0.0164, residual support = 23.4: HA GLN 83 - QD2 LEU 82 5.83 +/- 0.14 67.506% * 37.7565% (0.89 0.02 28.51) = 82.203% kept HA LYS+ 11 - QD2 LEU 82 6.68 +/- 0.30 30.545% * 17.3078% (0.41 0.02 14.36) = 17.050% T HA VAL 40 - QD2 LEU 82 12.81 +/- 0.53 0.613% * 23.8350% (0.56 0.02 0.02) = 0.471% T HA VAL 40 - HG3 LYS+ 56 11.77 +/- 0.89 1.127% * 6.3744% (0.15 0.02 0.02) = 0.232% HA GLN 83 - HG3 LYS+ 56 18.63 +/- 1.37 0.072% * 10.0975% (0.24 0.02 0.02) = 0.024% HA LYS+ 11 - HG3 LYS+ 56 16.70 +/- 1.14 0.137% * 4.6288% (0.11 0.02 0.02) = 0.020% Distance limit 5.19 A violated in 20 structures by 0.64 A, eliminated. Peak unassigned. Peak 2968 (6.13, 2.16, 45.70 ppm): 1 chemical-shift based assignment, quality = 0.218, support = 0.75, residual support = 1.46: T QE PHE 9 - HB2 LEU 82 5.07 +/- 0.40 100.000% *100.0000% (0.22 0.75 1.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2969 (6.56, 2.16, 45.70 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 0.02, residual support = 0.02: QE TYR 45 - HB2 LEU 82 8.24 +/- 1.12 100.000% *100.0000% (0.40 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.74 A, eliminated. Peak unassigned. Peak 2970 (8.74, 2.16, 45.70 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 5.95, residual support = 142.9: O HN LEU 82 - HB2 LEU 82 3.39 +/- 0.52 96.015% * 97.6731% (0.48 5.95 142.96) = 99.974% kept HN PHE 13 - HB2 LEU 82 6.07 +/- 0.62 3.078% * 0.6221% (0.90 0.02 25.23) = 0.020% HN MET 10 - HB2 LEU 82 7.52 +/- 0.60 0.856% * 0.5846% (0.85 0.02 0.02) = 0.005% HN THR 64 - HB2 LEU 82 13.32 +/- 0.30 0.033% * 0.3021% (0.44 0.02 0.02) = 0.000% HN GLY 27 - HB2 LEU 82 15.33 +/- 0.97 0.013% * 0.6680% (0.97 0.02 0.02) = 0.000% HN LYS+ 56 - HB2 LEU 82 18.39 +/- 0.50 0.005% * 0.1500% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2971 (6.57, 1.23, 45.70 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 0.02, residual support = 0.02: QE TYR 45 - HB3 LEU 82 8.83 +/- 0.74 100.000% *100.0000% (0.85 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.33 A, eliminated. Peak unassigned. Peak 2972 (8.71, 1.23, 45.70 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 5.98, residual support = 143.0: O HN LEU 82 - HB3 LEU 82 3.01 +/- 0.46 96.960% * 98.6662% (0.71 5.98 142.96) = 99.996% kept HN PHE 13 - HB3 LEU 82 5.76 +/- 0.38 2.255% * 0.1264% (0.27 0.02 25.23) = 0.003% HN MET 10 - HB3 LEU 82 7.01 +/- 0.42 0.683% * 0.1550% (0.33 0.02 0.02) = 0.001% HN ASP- 78 - HB3 LEU 82 11.05 +/- 0.32 0.050% * 0.3473% (0.75 0.02 0.02) = 0.000% HN GLY 98 - HB3 LEU 82 11.77 +/- 0.32 0.040% * 0.1869% (0.40 0.02 0.02) = 0.000% HN LYS+ 56 - HB3 LEU 82 18.10 +/- 0.39 0.003% * 0.4386% (0.95 0.02 0.02) = 0.000% HN GLY 27 - HB3 LEU 82 14.77 +/- 0.58 0.009% * 0.0796% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2973 (9.29, 1.23, 45.70 ppm): 3 chemical-shift based assignments, quality = 0.303, support = 5.01, residual support = 28.5: HN GLN 83 - HB3 LEU 82 3.32 +/- 0.42 99.866% * 98.4531% (0.30 5.01 28.51) = 99.999% kept HN LEU 43 - HB3 LEU 82 10.34 +/- 0.72 0.115% * 1.2293% (0.95 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 LEU 82 14.33 +/- 0.34 0.019% * 0.3176% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2974 (8.72, 1.78, 27.95 ppm): 28 chemical-shift based assignments, quality = 0.915, support = 5.94, residual support = 142.9: HN LEU 82 - HG LEU 82 2.56 +/- 0.19 85.078% * 98.2677% (0.91 5.95 142.96) = 99.969% kept HN PHE 13 - HG LEU 82 3.51 +/- 0.19 14.692% * 0.1743% (0.48 0.02 25.23) = 0.031% HN ASP- 78 - HG LEU 82 8.53 +/- 0.18 0.065% * 0.1884% (0.52 0.02 0.02) = 0.000% HN MET 10 - HG LEU 82 8.86 +/- 0.18 0.052% * 0.2027% (0.56 0.02 0.02) = 0.000% HN LYS+ 56 - HG3 ARG+ 53 10.42 +/- 1.03 0.034% * 0.0865% (0.24 0.02 0.02) = 0.000% HN GLY 98 - HG LEU 82 11.00 +/- 0.43 0.015% * 0.0797% (0.22 0.02 0.02) = 0.000% HN LYS+ 56 - HG2 ARG+ 53 10.56 +/- 0.86 0.024% * 0.0298% (0.08 0.02 0.02) = 0.000% HN LEU 82 - HG LEU 42 10.83 +/- 0.64 0.017% * 0.0306% (0.08 0.02 0.02) = 0.000% HN LYS+ 56 - HG LEU 82 19.51 +/- 0.44 0.000% * 0.3549% (0.98 0.02 0.02) = 0.000% HN GLY 27 - HG LEU 82 16.58 +/- 0.66 0.001% * 0.1221% (0.34 0.02 0.02) = 0.000% HN MET 10 - HG LEU 42 12.72 +/- 0.79 0.007% * 0.0188% (0.05 0.02 0.02) = 0.000% HN PHE 13 - HG LEU 42 12.81 +/- 0.84 0.007% * 0.0161% (0.04 0.02 0.02) = 0.000% HN LYS+ 56 - HG LEU 42 17.02 +/- 0.95 0.001% * 0.0329% (0.09 0.02 0.02) = 0.000% HN LEU 82 - HG3 ARG+ 53 19.89 +/- 0.45 0.000% * 0.0805% (0.22 0.02 0.02) = 0.000% HN ASP- 78 - HG LEU 42 15.66 +/- 0.68 0.002% * 0.0175% (0.05 0.02 0.02) = 0.000% HN MET 10 - HG3 ARG+ 53 20.03 +/- 0.45 0.000% * 0.0494% (0.14 0.02 0.02) = 0.000% HN LEU 82 - HG2 ARG+ 53 18.82 +/- 0.42 0.001% * 0.0277% (0.08 0.02 0.02) = 0.000% HN GLY 27 - HG3 ARG+ 53 19.43 +/- 0.78 0.001% * 0.0298% (0.08 0.02 0.02) = 0.000% HN PHE 13 - HG3 ARG+ 53 20.92 +/- 0.91 0.000% * 0.0425% (0.12 0.02 0.02) = 0.000% HN MET 10 - HG2 ARG+ 53 18.89 +/- 0.43 0.001% * 0.0170% (0.05 0.02 0.02) = 0.000% HN GLY 27 - HG LEU 42 18.15 +/- 1.00 0.001% * 0.0113% (0.03 0.02 0.02) = 0.000% HN ASP- 78 - HG3 ARG+ 53 22.52 +/- 0.68 0.000% * 0.0459% (0.13 0.02 0.02) = 0.000% HN GLY 98 - HG LEU 42 16.72 +/- 0.44 0.001% * 0.0074% (0.02 0.02 0.02) = 0.000% HN GLY 27 - HG2 ARG+ 53 18.67 +/- 0.60 0.001% * 0.0102% (0.03 0.02 0.02) = 0.000% HN PHE 13 - HG2 ARG+ 53 20.00 +/- 0.84 0.000% * 0.0146% (0.04 0.02 0.02) = 0.000% HN ASP- 78 - HG2 ARG+ 53 21.86 +/- 0.75 0.000% * 0.0158% (0.04 0.02 0.02) = 0.000% HN GLY 98 - HG3 ARG+ 53 27.85 +/- 0.42 0.000% * 0.0194% (0.05 0.02 0.02) = 0.000% HN GLY 98 - HG2 ARG+ 53 26.68 +/- 0.53 0.000% * 0.0067% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2975 (8.82, 1.78, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 0.019, residual support = 0.019: HN PHE 84 - HG LEU 82 7.91 +/- 0.16 63.435% * 70.4176% (0.99 0.02 0.02) = 94.824% kept HN PHE 84 - HG LEU 42 8.78 +/- 0.67 35.145% * 6.5246% (0.09 0.02 0.02) = 4.868% HN PHE 84 - HG3 ARG+ 53 17.50 +/- 0.65 0.545% * 17.1542% (0.24 0.02 0.02) = 0.198% HN PHE 84 - HG2 ARG+ 53 16.25 +/- 0.77 0.875% * 5.9037% (0.08 0.02 0.02) = 0.110% Distance limit 5.50 A violated in 20 structures by 2.41 A, eliminated. Peak unassigned. Peak 2976 (6.12, 1.27, 26.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2977 (6.58, 1.27, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.996, support = 0.02, residual support = 0.02: QE TYR 45 - QD1 LEU 82 8.55 +/- 0.63 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 5.28 A violated in 20 structures by 3.27 A, eliminated. Peak unassigned. Peak 2978 (6.79, 1.27, 26.65 ppm): 2 chemical-shift based assignments, quality = 0.645, support = 2.96, residual support = 29.3: T HH2 TRP 67 - QD1 LEU 82 1.72 +/- 0.07 99.996% * 98.9649% (0.65 2.96 29.29) = 100.000% kept QD TYR 93 - QD1 LEU 82 9.31 +/- 0.27 0.004% * 1.0351% (1.00 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.03, 1.27, 26.65 ppm): 5 chemical-shift based assignments, quality = 0.153, support = 2.43, residual support = 29.2: HE3 TRP 67 - QD1 LEU 82 4.74 +/- 0.22 86.629% * 86.6491% (0.15 2.44 29.29) = 99.681% kept HN LYS+ 17 - QD1 LEU 82 6.89 +/- 0.52 10.736% * 1.1494% (0.25 0.02 0.02) = 0.164% QE PHE 32 - QD1 LEU 82 8.81 +/- 0.39 2.142% * 4.5992% (1.00 0.02 0.02) = 0.131% HZ2 TRP 50 - QD1 LEU 82 12.23 +/- 0.30 0.299% * 3.3472% (0.72 0.02 0.02) = 0.013% HD2 HIS 99 - QD1 LEU 82 13.35 +/- 0.90 0.194% * 4.2551% (0.92 0.02 0.02) = 0.011% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2980 (7.12, 1.27, 26.65 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 2.31, residual support = 29.3: HZ2 TRP 67 - QD1 LEU 82 1.95 +/- 0.18 99.925% * 95.8029% (0.45 2.31 29.29) = 99.999% kept QD PHE 92 - QD1 LEU 82 6.83 +/- 0.36 0.066% * 1.8132% (0.98 0.02 0.02) = 0.001% QD PHE 28 - QD1 LEU 82 9.83 +/- 0.38 0.007% * 1.1220% (0.61 0.02 0.02) = 0.000% HD22 ASN 69 - QD1 LEU 82 13.14 +/- 0.45 0.001% * 0.6310% (0.34 0.02 0.02) = 0.000% HN PHE 32 - QD1 LEU 82 14.32 +/- 0.49 0.001% * 0.6310% (0.34 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2981 (8.73, 1.27, 26.65 ppm): 6 chemical-shift based assignments, quality = 0.396, support = 3.05, residual support = 78.2: HN LEU 82 - QD1 LEU 82 3.43 +/- 0.20 62.152% * 41.6399% (0.72 5.58 142.96) = 54.683% kept HN PHE 13 - QD1 LEU 82 3.78 +/- 0.45 37.089% * 57.8225% (1.00 5.63 25.23) = 45.314% HN MET 10 - QD1 LEU 82 7.47 +/- 0.17 0.603% * 0.2036% (0.99 0.02 0.02) = 0.003% HN THR 64 - QD1 LEU 82 9.90 +/- 0.34 0.120% * 0.0512% (0.25 0.02 0.02) = 0.000% HN GLY 27 - QD1 LEU 82 12.83 +/- 0.50 0.024% * 0.1983% (0.96 0.02 0.02) = 0.000% HN LYS+ 56 - QD1 LEU 82 14.33 +/- 0.36 0.012% * 0.0845% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2982 (9.45, 1.27, 26.65 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 3.67, residual support = 14.4: HN LYS+ 11 - QD1 LEU 82 3.88 +/- 0.16 100.000% *100.0000% (0.28 3.67 14.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2983 (6.49, 0.95, 25.68 ppm): 2 chemical-shift based assignments, quality = 0.244, support = 0.0198, residual support = 0.0198: HD22 ASN 29 - HG3 LYS+ 56 5.53 +/- 0.81 99.732% * 21.1007% (0.25 0.02 0.02) = 99.007% kept HD22 ASN 29 - QD2 LEU 82 15.89 +/- 0.97 0.268% * 78.8993% (0.92 0.02 0.02) = 0.993% Distance limit 5.31 A violated in 11 structures by 0.46 A, eliminated. Peak unassigned. Peak 2984 (6.79, 0.95, 25.68 ppm): 4 chemical-shift based assignments, quality = 0.645, support = 3.86, residual support = 29.3: T HH2 TRP 67 - QD2 LEU 82 1.69 +/- 0.04 99.992% * 98.8603% (0.65 3.86 29.29) = 100.000% kept T QD TYR 93 - QD2 LEU 82 8.33 +/- 0.36 0.007% * 0.7912% (1.00 0.02 0.02) = 0.000% T QD TYR 93 - HG3 LYS+ 56 18.16 +/- 1.11 0.000% * 0.2116% (0.27 0.02 0.02) = 0.000% T HH2 TRP 67 - HG3 LYS+ 56 17.42 +/- 1.32 0.000% * 0.1369% (0.17 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2985 (7.00, 0.95, 25.68 ppm): 8 chemical-shift based assignments, quality = 0.895, support = 3.25, residual support = 29.3: HE3 TRP 67 - QD2 LEU 82 4.90 +/- 0.19 93.270% * 98.6432% (0.89 3.25 29.29) = 99.986% kept HN PHE 70 - QD2 LEU 82 8.00 +/- 0.24 5.035% * 0.1883% (0.28 0.02 0.02) = 0.010% HZ2 TRP 50 - QD2 LEU 82 10.53 +/- 0.32 0.966% * 0.1883% (0.28 0.02 0.02) = 0.002% HE ARG+ 90 - QD2 LEU 82 14.16 +/- 0.68 0.166% * 0.5657% (0.83 0.02 0.02) = 0.001% HE ARG+ 90 - HG3 LYS+ 56 12.63 +/- 1.35 0.407% * 0.1513% (0.22 0.02 0.02) = 0.001% HE3 TRP 67 - HG3 LYS+ 56 15.28 +/- 1.26 0.117% * 0.1624% (0.24 0.02 0.02) = 0.000% HN PHE 70 - HG3 LYS+ 56 18.65 +/- 1.03 0.033% * 0.0504% (0.07 0.02 0.02) = 0.000% HZ2 TRP 50 - HG3 LYS+ 56 24.64 +/- 1.04 0.006% * 0.0504% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2986 (7.12, 0.95, 25.68 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 3.24, residual support = 29.3: HZ2 TRP 67 - QD2 LEU 82 3.21 +/- 0.38 98.516% * 96.0348% (0.45 3.24 29.29) = 99.987% kept QD PHE 92 - QD2 LEU 82 7.45 +/- 0.40 0.805% * 1.2974% (0.98 0.02 0.02) = 0.011% QD PHE 28 - QD2 LEU 82 11.22 +/- 0.41 0.067% * 0.8028% (0.61 0.02 0.02) = 0.001% HN PHE 32 - HG3 LYS+ 56 8.50 +/- 0.87 0.368% * 0.1208% (0.09 0.02 0.02) = 0.000% QD PHE 28 - HG3 LYS+ 56 10.78 +/- 1.65 0.135% * 0.2147% (0.16 0.02 0.02) = 0.000% QD PHE 92 - HG3 LYS+ 56 11.34 +/- 1.02 0.064% * 0.3470% (0.26 0.02 0.02) = 0.000% HD22 ASN 69 - QD2 LEU 82 12.88 +/- 0.31 0.028% * 0.4515% (0.34 0.02 0.02) = 0.000% HN PHE 32 - QD2 LEU 82 15.89 +/- 0.53 0.008% * 0.4515% (0.34 0.02 0.02) = 0.000% HZ2 TRP 67 - HG3 LYS+ 56 16.76 +/- 1.17 0.006% * 0.1587% (0.12 0.02 0.02) = 0.000% HD22 ASN 69 - HG3 LYS+ 56 20.26 +/- 1.58 0.002% * 0.1208% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2987 (8.75, 0.95, 25.68 ppm): 8 chemical-shift based assignments, quality = 0.447, support = 1.46, residual support = 25.2: HN PHE 13 - QD2 LEU 82 4.52 +/- 0.22 94.289% * 92.8198% (0.45 1.46 25.23) = 99.937% kept HN MET 10 - QD2 LEU 82 8.57 +/- 0.18 2.117% * 1.0633% (0.37 0.02 0.02) = 0.026% HN THR 64 - HG3 LYS+ 56 8.68 +/- 0.98 2.676% * 0.6994% (0.25 0.02 1.84) = 0.021% HN THR 64 - QD2 LEU 82 11.37 +/- 0.36 0.399% * 2.6154% (0.92 0.02 0.02) = 0.012% HN GLY 27 - HG3 LYS+ 56 11.57 +/- 1.00 0.396% * 0.4596% (0.16 0.02 0.02) = 0.002% HN GLY 27 - QD2 LEU 82 14.95 +/- 0.48 0.075% * 1.7184% (0.61 0.02 0.02) = 0.001% HN MET 10 - HG3 LYS+ 56 17.27 +/- 1.24 0.035% * 0.2844% (0.10 0.02 0.02) = 0.000% HN PHE 13 - HG3 LYS+ 56 20.41 +/- 1.22 0.013% * 0.3397% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2988 (9.25, 0.95, 25.68 ppm): 10 chemical-shift based assignments, quality = 0.587, support = 4.51, residual support = 25.9: HN GLN 83 - QD2 LEU 82 3.83 +/- 0.23 65.867% * 70.1382% (0.65 4.96 28.51) = 90.906% kept HN LYS+ 55 - HG3 LYS+ 56 5.21 +/- 0.88 16.195% * 28.4937% (0.19 6.72 52.33) = 9.081% HN ARG+ 57 - HG3 LYS+ 56 4.96 +/- 0.37 14.585% * 0.0291% (0.07 0.02 31.90) = 0.008% HN GLY 58 - HG3 LYS+ 56 6.70 +/- 0.75 3.259% * 0.0661% (0.15 0.02 0.02) = 0.004% HN LYS+ 55 - QD2 LEU 82 12.90 +/- 0.37 0.046% * 0.3172% (0.72 0.02 0.02) = 0.000% HN ARG+ 90 - QD2 LEU 82 15.73 +/- 0.41 0.014% * 0.4133% (0.94 0.02 0.02) = 0.000% HN ARG+ 90 - HG3 LYS+ 56 15.93 +/- 0.81 0.013% * 0.1105% (0.25 0.02 0.02) = 0.000% HN ARG+ 57 - QD2 LEU 82 16.07 +/- 0.47 0.013% * 0.1089% (0.25 0.02 0.02) = 0.000% HN GLY 58 - QD2 LEU 82 19.35 +/- 0.44 0.004% * 0.2473% (0.56 0.02 0.02) = 0.000% HN GLN 83 - HG3 LYS+ 56 19.37 +/- 1.31 0.004% * 0.0756% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2989 (9.46, 0.95, 25.68 ppm): 2 chemical-shift based assignments, quality = 0.486, support = 2.22, residual support = 14.4: HN LYS+ 11 - QD2 LEU 82 5.09 +/- 0.19 99.929% * 99.7594% (0.49 2.22 14.36) = 100.000% kept HN LYS+ 11 - HG3 LYS+ 56 17.48 +/- 1.23 0.071% * 0.2406% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.02, 2.06, 33.32 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASP- 44 - HG3 GLN 83 12.09 +/- 1.29 31.350% * 22.4088% (0.71 0.02 0.02) = 37.830% HN ASP- 87 - HG3 GLN 83 11.36 +/- 0.97 43.136% * 15.0211% (0.48 0.02 0.02) = 34.892% HN PHE 28 - HG3 GLN 83 13.93 +/- 0.90 13.938% * 24.7106% (0.78 0.02 0.02) = 18.546% HN LEU 26 - HG3 GLN 83 16.41 +/- 0.98 5.188% * 22.4088% (0.71 0.02 0.02) = 6.261% HN SER 18 - HG3 GLN 83 16.26 +/- 0.70 5.209% * 6.8705% (0.22 0.02 0.02) = 1.927% HD21 ASN 69 - HG3 GLN 83 20.59 +/- 1.06 1.179% * 8.5802% (0.27 0.02 0.02) = 0.545% Peak unassigned. Peak 2991 (6.80, 2.26, 33.32 ppm): 6 chemical-shift based assignments, quality = 0.272, support = 2.33, residual support = 52.7: O HE22 GLN 83 - HG2 GLN 83 3.64 +/- 0.60 71.840% * 95.3966% (0.27 2.33 52.78) = 99.904% kept QD TYR 93 - HG2 GLN 83 6.68 +/- 0.83 3.014% * 1.4344% (0.48 0.02 0.02) = 0.063% HE22 GLN 83 - HB3 GLN 8 4.83 +/- 0.95 22.960% * 0.0523% (0.02 0.02 0.02) = 0.017% HH2 TRP 67 - HG2 GLN 83 9.85 +/- 0.78 0.300% * 2.8439% (0.95 0.02 0.02) = 0.012% QD TYR 93 - HB3 GLN 8 7.03 +/- 0.44 1.843% * 0.0915% (0.03 0.02 0.02) = 0.002% HH2 TRP 67 - HB3 GLN 8 13.18 +/- 0.55 0.044% * 0.1814% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2992 (7.31, 2.26, 33.32 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 2.44, residual support = 52.8: O HE21 GLN 83 - HG2 GLN 83 3.09 +/- 0.48 81.619% * 99.6880% (0.82 2.44 52.78) = 99.988% kept HE21 GLN 83 - HB3 GLN 8 4.40 +/- 0.68 18.373% * 0.0522% (0.05 0.02 0.02) = 0.012% HD21 ASN 29 - HG2 GLN 83 18.79 +/- 1.38 0.003% * 0.2443% (0.24 0.02 0.02) = 0.000% HD21 ASN 29 - HB3 GLN 8 16.07 +/- 0.87 0.006% * 0.0156% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2994 (8.82, 5.11, 54.62 ppm): 1 chemical-shift based assignment, quality = 0.978, support = 2.6, residual support = 5.19: O HN PHE 84 - HA GLN 83 2.21 +/- 0.01 100.000% *100.0000% (0.98 2.60 5.19) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2995 (6.15, 2.17, 41.24 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 2.29, residual support = 27.5: T QE PHE 9 - HB2 PHE 84 3.50 +/- 0.49 100.000% *100.0000% (0.63 2.29 27.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2996 (7.14, 2.17, 41.24 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 0.749, residual support = 2.12: QD PHE 92 - HB2 PHE 84 4.12 +/- 0.55 90.768% * 93.4258% (0.82 0.75 2.12) = 99.921% kept QD PHE 28 - HB2 PHE 84 6.70 +/- 0.70 8.546% * 0.5903% (0.19 0.02 0.02) = 0.059% HZ2 TRP 67 - HB2 PHE 84 10.66 +/- 0.66 0.425% * 2.6750% (0.88 0.02 0.02) = 0.013% HN PHE 32 - HB2 PHE 84 11.57 +/- 0.45 0.217% * 2.3884% (0.78 0.02 0.02) = 0.006% HD1 TRP 50 - HB2 PHE 84 14.88 +/- 0.70 0.044% * 0.9206% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.55, 2.17, 41.24 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.05, residual support = 27.5: HN PHE 9 - HB2 PHE 84 3.60 +/- 0.74 95.751% * 98.9735% (0.95 3.05 27.46) = 99.984% kept HN VAL 94 - HB2 PHE 84 6.94 +/- 0.61 4.220% * 0.3539% (0.52 0.02 0.02) = 0.016% HN ASP- 73 - HB2 PHE 84 15.56 +/- 0.64 0.029% * 0.6726% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2998 (8.84, 2.17, 41.24 ppm): 1 chemical-shift based assignment, quality = 0.477, support = 2.44, residual support = 23.0: O HN PHE 84 - HB2 PHE 84 3.14 +/- 0.58 100.000% *100.0000% (0.48 2.44 23.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2999 (6.15, 1.47, 41.24 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 2.13, residual support = 27.5: T QE PHE 9 - HB3 PHE 84 3.22 +/- 0.45 100.000% *100.0000% (0.63 2.13 27.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3000 (7.13, 1.47, 41.24 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 0.748, residual support = 2.12: QD PHE 92 - HB3 PHE 84 4.65 +/- 0.61 81.157% * 94.9431% (0.96 0.75 2.12) = 99.754% kept QD PHE 28 - HB3 PHE 84 6.35 +/- 0.59 17.621% * 0.9694% (0.37 0.02 0.02) = 0.221% HZ2 TRP 67 - HB3 PHE 84 10.41 +/- 0.61 0.757% * 1.7743% (0.67 0.02 0.02) = 0.017% HN PHE 32 - HB3 PHE 84 11.64 +/- 0.44 0.381% * 1.4624% (0.55 0.02 0.02) = 0.007% HD1 TRP 50 - HB3 PHE 84 15.41 +/- 0.69 0.066% * 0.3985% (0.15 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 PHE 84 19.31 +/- 1.21 0.017% * 0.4524% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3001 (8.85, 1.47, 41.24 ppm): 3 chemical-shift based assignments, quality = 0.273, support = 2.44, residual support = 23.0: O HN PHE 84 - HB3 PHE 84 2.50 +/- 0.48 99.990% * 98.8225% (0.27 2.44 23.03) = 100.000% kept HN PHE 62 - HB3 PHE 84 13.59 +/- 0.65 0.007% * 0.4501% (0.15 0.02 0.02) = 0.000% HN GLY 79 - HB3 PHE 84 16.03 +/- 0.45 0.002% * 0.7274% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3002 (9.62, 2.13, 40.02 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 5.28, residual support = 142.2: O HN ILE 85 - HB ILE 85 2.66 +/- 0.15 93.548% * 99.5566% (0.89 5.28 142.26) = 99.987% kept HN TYR 86 - HB ILE 85 4.18 +/- 0.18 6.448% * 0.1885% (0.44 0.02 5.05) = 0.013% HN VAL 52 - HB ILE 85 14.17 +/- 0.55 0.004% * 0.2550% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3003 (2.36, 2.06, 33.32 ppm): 5 chemical-shift based assignments, quality = 0.188, support = 0.0194, residual support = 0.0194: HB2 GLN 8 - HG3 GLN 83 5.76 +/- 1.39 99.098% * 5.8961% (0.19 0.02 0.02) = 96.832% kept T QG PRO 35 - HG3 GLN 83 18.02 +/- 0.69 0.207% * 28.1833% (0.93 0.02 0.02) = 0.967% HG3 GLU- 68 - HG3 GLN 83 19.76 +/- 0.82 0.194% * 26.7196% (0.88 0.02 0.02) = 0.861% HB3 ASP- 89 - HG3 GLN 83 16.33 +/- 1.00 0.388% * 13.3573% (0.44 0.02 0.02) = 0.859% HE3 LYS+ 56 - HG3 GLN 83 20.83 +/- 1.02 0.112% * 25.8436% (0.85 0.02 0.02) = 0.481% Distance limit 4.61 A violated in 16 structures by 1.21 A, eliminated. Peak unassigned. Peak 3004 (0.83, 2.26, 33.32 ppm): 10 chemical-shift based assignments, quality = 0.303, support = 1.4, residual support = 14.4: QD1 ILE 95 - HG2 GLN 83 3.32 +/- 0.72 94.580% * 89.7260% (0.30 1.40 14.40) = 99.989% kept QD1 ILE 95 - HB3 GLN 8 5.95 +/- 0.29 4.838% * 0.0815% (0.02 0.02 0.02) = 0.005% QD2 LEU 43 - HG2 GLN 83 11.18 +/- 0.63 0.086% * 2.5102% (0.59 0.02 0.02) = 0.003% T QG2 VAL 40 - HG2 GLN 83 13.11 +/- 1.08 0.038% * 3.5899% (0.85 0.02 0.02) = 0.002% QD1 ILE 14 - HG2 GLN 83 13.81 +/- 0.67 0.038% * 2.8428% (0.67 0.02 0.02) = 0.001% HG13 ILE 24 - HG2 GLN 83 11.88 +/- 0.85 0.081% * 0.6386% (0.15 0.02 0.02) = 0.001% QD2 LEU 43 - HB3 GLN 8 11.11 +/- 0.56 0.132% * 0.1601% (0.04 0.02 0.02) = 0.000% T QG2 VAL 40 - HB3 GLN 8 11.90 +/- 0.58 0.083% * 0.2290% (0.05 0.02 0.02) = 0.000% HG13 ILE 24 - HB3 GLN 8 11.25 +/- 0.50 0.114% * 0.0407% (0.01 0.02 0.02) = 0.000% QD1 ILE 14 - HB3 GLN 8 16.66 +/- 0.56 0.010% * 0.1813% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3005 (0.88, 2.06, 33.32 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 1.48, residual support = 7.04: QD1 ILE 85 - HG3 GLN 83 3.21 +/- 0.89 53.855% * 98.1228% (0.96 1.49 7.08) = 99.432% kept QD1 ILE 95 - HG3 GLN 83 3.29 +/- 0.92 46.104% * 0.6544% (0.48 0.02 14.40) = 0.568% QD2 LEU 43 - HG3 GLN 83 10.94 +/- 0.90 0.036% * 0.2993% (0.22 0.02 0.02) = 0.000% QD2 LEU 26 - HG3 GLN 83 17.08 +/- 0.90 0.006% * 0.9235% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3006 (0.87, 2.13, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 4.99, residual support = 142.0: O T QD1 ILE 85 - HB ILE 85 2.77 +/- 0.43 59.786% * 99.3622% (0.91 5.00 142.26) = 99.824% kept T QD1 ILE 95 - HB ILE 85 3.00 +/- 0.30 40.130% * 0.2611% (0.60 0.02 0.02) = 0.176% QD2 LEU 43 - HB ILE 85 8.54 +/- 0.44 0.083% * 0.1329% (0.31 0.02 0.02) = 0.000% QD2 LEU 26 - HB ILE 85 18.73 +/- 0.61 0.001% * 0.2438% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3007 (1.54, 2.13, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.0, residual support = 142.3: O T HG12 ILE 85 - HB ILE 85 2.44 +/- 0.06 99.992% * 99.3510% (0.83 5.00 142.26) = 100.000% kept QG ARG+ 90 - HB ILE 85 12.26 +/- 0.68 0.007% * 0.0942% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 72 - HB ILE 85 21.35 +/- 0.27 0.000% * 0.4716% (0.98 0.02 0.02) = 0.000% HG2 GLU- 23 - HB ILE 85 18.03 +/- 0.43 0.001% * 0.0833% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3008 (0.97, 2.13, 40.02 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 5.41, residual support = 142.3: O T QG2 ILE 85 - HB ILE 85 2.10 +/- 0.02 99.979% * 98.4422% (0.98 5.41 142.26) = 100.000% kept T QD2 LEU 82 - HB ILE 85 9.92 +/- 0.41 0.009% * 0.1509% (0.41 0.02 0.02) = 0.000% QG1 VAL 40 - HB ILE 85 12.47 +/- 0.78 0.003% * 0.2078% (0.56 0.02 0.02) = 0.000% QG2 VAL 52 - HB ILE 85 11.14 +/- 0.42 0.005% * 0.0817% (0.22 0.02 0.02) = 0.000% HG LEU 76 - HB ILE 85 13.99 +/- 0.68 0.001% * 0.2078% (0.56 0.02 0.02) = 0.000% QD1 ILE 38 - HB ILE 85 13.36 +/- 0.62 0.002% * 0.1378% (0.37 0.02 0.02) = 0.000% QG2 THR 64 - HB ILE 85 17.16 +/- 0.46 0.000% * 0.3066% (0.83 0.02 0.02) = 0.000% T QG2 ILE 14 - HB ILE 85 18.29 +/- 0.66 0.000% * 0.2078% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB ILE 85 15.56 +/- 0.60 0.001% * 0.0643% (0.17 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HB ILE 85 21.16 +/- 1.53 0.000% * 0.1931% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3009 (4.74, 0.97, 59.99 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 5.98, residual support = 142.3: O HA ILE 85 - QG2 ILE 85 2.25 +/- 0.09 99.957% * 99.1249% (1.00 5.98 142.26) = 100.000% kept HA LYS+ 20 - QG2 ILE 14 8.71 +/- 0.21 0.031% * 0.0125% (0.04 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 ILE 85 14.99 +/- 0.64 0.001% * 0.1026% (0.31 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 ILE 85 18.36 +/- 0.60 0.000% * 0.3316% (1.00 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 ILE 14 14.87 +/- 0.76 0.001% * 0.0404% (0.12 0.02 0.02) = 0.000% HA THR 64 - QG2 ILE 14 11.37 +/- 0.56 0.006% * 0.0071% (0.02 0.02 0.02) = 0.000% HA ALA 34 - QG2 ILE 85 19.42 +/- 0.61 0.000% * 0.1490% (0.45 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 ILE 85 18.42 +/- 0.65 0.000% * 0.1026% (0.31 0.02 0.02) = 0.000% HA THR 64 - QG2 ILE 85 18.69 +/- 0.39 0.000% * 0.0582% (0.17 0.02 0.02) = 0.000% HA ILE 85 - QG2 ILE 14 17.70 +/- 0.76 0.000% * 0.0404% (0.12 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 ILE 14 15.39 +/- 0.61 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HA ALA 34 - QG2 ILE 14 20.53 +/- 0.81 0.000% * 0.0182% (0.05 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 3010 (2.13, 0.97, 59.99 ppm): 16 chemical-shift based assignments, quality = 0.943, support = 5.41, residual support = 142.2: O T HB ILE 85 - QG2 ILE 85 2.10 +/- 0.02 86.403% * 98.1361% (0.94 5.41 142.26) = 99.947% kept T QG GLN 8 - QG2 ILE 85 3.47 +/- 0.93 13.544% * 0.3326% (0.87 0.02 43.71) = 0.053% QB MET 10 - QG2 ILE 85 8.20 +/- 0.47 0.025% * 0.2784% (0.72 0.02 0.02) = 0.000% T HB2 LEU 82 - QG2 ILE 85 10.02 +/- 0.30 0.007% * 0.0854% (0.22 0.02 0.02) = 0.000% T HB2 ASN 74 - QG2 ILE 85 13.25 +/- 0.32 0.001% * 0.3758% (0.98 0.02 0.02) = 0.000% QB MET 10 - QG2 ILE 14 10.72 +/- 0.56 0.005% * 0.0340% (0.09 0.02 0.02) = 0.000% T HB2 ASN 74 - QG2 ILE 14 12.37 +/- 0.57 0.002% * 0.0458% (0.12 0.02 0.02) = 0.000% HB3 MET 101 - QG2 ILE 85 18.47 +/- 1.82 0.000% * 0.3539% (0.92 0.02 0.02) = 0.000% T HB2 LEU 82 - QG2 ILE 14 9.92 +/- 0.63 0.008% * 0.0104% (0.03 0.02 0.02) = 0.000% HB3 MET 101 - QG2 ILE 14 14.97 +/- 1.86 0.001% * 0.0432% (0.11 0.02 0.02) = 0.000% T QG GLN 8 - QG2 ILE 14 16.68 +/- 0.69 0.000% * 0.0406% (0.11 0.02 0.02) = 0.000% HB2 MET 1 - QG2 ILE 85 17.90 +/- 1.46 0.000% * 0.0519% (0.14 0.02 0.02) = 0.000% HB2 GLU- 59 - QG2 ILE 85 21.09 +/- 0.64 0.000% * 0.1439% (0.37 0.02 0.02) = 0.000% HB2 GLU- 59 - QG2 ILE 14 15.26 +/- 0.91 0.001% * 0.0175% (0.05 0.02 0.02) = 0.000% T HB ILE 85 - QG2 ILE 14 18.29 +/- 0.66 0.000% * 0.0442% (0.12 0.02 0.02) = 0.000% HB2 MET 1 - QG2 ILE 14 27.14 +/- 3.10 0.000% * 0.0063% (0.02 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.56, 0.97, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.921, support = 5.41, residual support = 142.3: O HG12 ILE 85 - QG2 ILE 85 3.22 +/- 0.01 99.421% * 99.0814% (0.92 5.41 142.26) = 100.000% kept QG ARG+ 90 - QG2 ILE 85 10.48 +/- 0.49 0.088% * 0.2881% (0.72 0.02 0.02) = 0.000% QG LYS+ 80 - QG2 ILE 14 8.34 +/- 0.56 0.388% * 0.0182% (0.05 0.02 0.31) = 0.000% QG LYS+ 80 - QG2 ILE 85 13.42 +/- 0.39 0.019% * 0.1489% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 72 - QG2 ILE 14 11.56 +/- 0.55 0.050% * 0.0332% (0.08 0.02 0.02) = 0.000% QB LEU 26 - QG2 ILE 85 15.18 +/- 0.47 0.009% * 0.0695% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 72 - QG2 ILE 85 19.74 +/- 0.22 0.002% * 0.2725% (0.69 0.02 0.02) = 0.000% HG12 ILE 85 - QG2 ILE 14 16.67 +/- 0.68 0.005% * 0.0447% (0.11 0.02 0.02) = 0.000% QG ARG+ 90 - QG2 ILE 14 17.82 +/- 1.01 0.004% * 0.0351% (0.09 0.02 0.02) = 0.000% QB LEU 26 - QG2 ILE 14 14.25 +/- 0.77 0.014% * 0.0085% (0.02 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3012 (2.84, 0.97, 59.99 ppm): 4 chemical-shift based assignments, quality = 0.267, support = 0.0173, residual support = 0.0173: HB2 TYR 31 - QG2 ILE 85 10.26 +/- 0.60 63.760% * 38.2208% (0.31 0.02 0.02) = 86.726% kept HB2 ASN 75 - QG2 ILE 14 11.64 +/- 0.91 31.139% * 6.2086% (0.05 0.02 0.02) = 6.880% HB2 ASN 75 - QG2 ILE 85 16.85 +/- 0.45 3.370% * 50.9094% (0.41 0.02 0.02) = 6.106% HB2 TYR 31 - QG2 ILE 14 18.91 +/- 1.13 1.731% * 4.6612% (0.04 0.02 0.02) = 0.287% Distance limit 5.50 A violated in 20 structures by 4.76 A, eliminated. Peak unassigned. Peak 3013 (2.84, 2.13, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.262, support = 0.0171, residual support = 0.0171: HB2 TYR 31 - HB ILE 85 12.64 +/- 0.75 88.884% * 42.8820% (0.31 0.02 0.02) = 85.721% kept HB2 ASN 75 - HB ILE 85 18.11 +/- 0.53 11.116% * 57.1180% (0.41 0.02 0.02) = 14.279% Distance limit 5.50 A violated in 20 structures by 7.14 A, eliminated. Peak unassigned. Peak 3015 (2.12, 1.05, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.961, support = 4.97, residual support = 142.2: O HB ILE 85 - HG13 ILE 85 2.73 +/- 0.30 93.494% * 98.4003% (0.96 4.97 142.26) = 99.983% kept QG GLN 8 - HG13 ILE 85 5.20 +/- 1.15 6.207% * 0.2285% (0.55 0.02 43.71) = 0.015% QB MET 10 - HG13 ILE 85 7.82 +/- 0.96 0.291% * 0.3895% (0.95 0.02 0.02) = 0.001% HB2 ASN 74 - HG13 ILE 85 13.77 +/- 0.56 0.006% * 0.3818% (0.93 0.02 0.02) = 0.000% HB3 MET 101 - HG13 ILE 85 19.81 +/- 2.11 0.001% * 0.4000% (0.97 0.02 0.02) = 0.000% HB2 MET 1 - HG13 ILE 85 22.91 +/- 2.30 0.000% * 0.1377% (0.33 0.02 0.02) = 0.000% HB2 GLU- 59 - HG13 ILE 85 24.47 +/- 1.32 0.000% * 0.0623% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3016 (2.13, 1.56, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 5.0, residual support = 142.3: O T HB ILE 85 - HG12 ILE 85 2.44 +/- 0.06 98.947% * 98.2427% (0.93 5.00 142.26) = 99.996% kept QG GLN 8 - HG12 ILE 85 5.72 +/- 0.77 0.849% * 0.3603% (0.85 0.02 43.71) = 0.003% QB MET 10 - HG12 ILE 85 7.50 +/- 0.54 0.132% * 0.3017% (0.71 0.02 0.02) = 0.000% HB2 LEU 82 - HG12 ILE 85 8.36 +/- 0.39 0.065% * 0.0925% (0.22 0.02 0.02) = 0.000% HB2 ASN 74 - HG12 ILE 85 12.49 +/- 0.44 0.006% * 0.4072% (0.96 0.02 0.02) = 0.000% HB3 MET 101 - HG12 ILE 85 18.92 +/- 2.05 0.001% * 0.3835% (0.90 0.02 0.02) = 0.000% HB2 GLU- 59 - HG12 ILE 85 23.98 +/- 0.75 0.000% * 0.1559% (0.37 0.02 0.02) = 0.000% HB2 MET 1 - HG12 ILE 85 23.26 +/- 1.95 0.000% * 0.0562% (0.13 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 3017 (1.54, 1.05, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 4.97, residual support = 142.3: O HG12 ILE 85 - HG13 ILE 85 1.75 +/- 0.00 99.999% * 99.3477% (0.82 4.97 142.26) = 100.000% kept QG ARG+ 90 - HG13 ILE 85 13.47 +/- 0.81 0.001% * 0.0946% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 72 - HG13 ILE 85 21.78 +/- 0.39 0.000% * 0.4739% (0.97 0.02 0.02) = 0.000% HG2 GLU- 23 - HG13 ILE 85 17.36 +/- 1.14 0.000% * 0.0837% (0.17 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 3018 (4.74, 1.05, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 4.98, residual support = 142.3: O T HA ILE 85 - HG13 ILE 85 3.21 +/- 0.57 99.989% * 99.1064% (0.98 4.98 142.26) = 100.000% kept HA ARG+ 53 - HG13 ILE 85 17.64 +/- 0.76 0.005% * 0.1232% (0.30 0.02 0.02) = 0.000% HA LYS+ 55 - HG13 ILE 85 21.52 +/- 0.93 0.001% * 0.3983% (0.98 0.02 0.02) = 0.000% HA LYS+ 20 - HG13 ILE 85 20.35 +/- 0.77 0.002% * 0.1232% (0.30 0.02 0.02) = 0.000% HA ALA 34 - HG13 ILE 85 23.66 +/- 0.98 0.001% * 0.1790% (0.44 0.02 0.02) = 0.000% HA THR 64 - HG13 ILE 85 21.25 +/- 0.61 0.002% * 0.0699% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3019 (4.73, 1.56, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 4.97, residual support = 142.3: O HA ILE 85 - HG12 ILE 85 3.21 +/- 0.16 99.976% * 98.6460% (0.88 4.97 142.26) = 100.000% kept HA ARG+ 53 - HG12 ILE 85 16.56 +/- 0.74 0.006% * 0.2682% (0.59 0.02 0.02) = 0.000% HA HIS 99 - HG12 ILE 85 14.35 +/- 0.80 0.014% * 0.1103% (0.24 0.02 0.02) = 0.000% HA LYS+ 20 - HG12 ILE 85 18.97 +/- 0.76 0.003% * 0.2682% (0.59 0.02 0.02) = 0.000% HA LYS+ 55 - HG12 ILE 85 20.58 +/- 0.64 0.002% * 0.3694% (0.82 0.02 0.02) = 0.000% HA ALA 34 - HG12 ILE 85 23.06 +/- 0.63 0.001% * 0.3379% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3020 (0.97, 0.88, 55.79 ppm): 16 chemical-shift based assignments, quality = 0.921, support = 5.23, residual support = 142.3: QG2 ILE 85 - QD1 ILE 85 2.00 +/- 0.13 98.236% * 98.1343% (0.92 5.23 142.26) = 99.999% kept QG2 ILE 85 - QD1 ILE 95 4.07 +/- 0.21 1.511% * 0.0348% (0.09 0.02 0.02) = 0.001% QD2 LEU 82 - QD1 ILE 85 8.08 +/- 0.31 0.024% * 0.0712% (0.17 0.02 0.02) = 0.000% QD2 LEU 82 - QD1 ILE 95 5.71 +/- 0.27 0.192% * 0.0066% (0.02 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 ILE 85 11.71 +/- 0.77 0.003% * 0.3526% (0.87 0.02 0.02) = 0.000% HG LEU 76 - QD1 ILE 85 11.82 +/- 0.77 0.003% * 0.3526% (0.87 0.02 0.02) = 0.000% HG LEU 76 - QD1 ILE 95 8.52 +/- 0.57 0.019% * 0.0327% (0.08 0.02 0.02) = 0.000% QD1 ILE 38 - QD1 ILE 85 12.50 +/- 0.64 0.002% * 0.2792% (0.69 0.02 0.02) = 0.000% QG2 THR 64 - QD1 ILE 85 15.22 +/- 0.64 0.001% * 0.4056% (1.00 0.02 0.02) = 0.000% T QG1 VAL 40 - QD1 ILE 95 10.67 +/- 0.44 0.005% * 0.0327% (0.08 0.02 0.02) = 0.000% QG2 ILE 14 - QD1 ILE 85 14.76 +/- 0.75 0.001% * 0.1130% (0.28 0.02 0.02) = 0.000% QD1 ILE 38 - QD1 ILE 95 12.47 +/- 0.37 0.002% * 0.0259% (0.06 0.02 0.02) = 0.000% QG2 THR 64 - QD1 ILE 95 13.44 +/- 0.19 0.001% * 0.0376% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 56 - QD1 ILE 85 18.37 +/- 1.41 0.000% * 0.1014% (0.25 0.02 0.02) = 0.000% QG2 ILE 14 - QD1 ILE 95 13.19 +/- 0.43 0.001% * 0.0105% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 56 - QD1 ILE 95 17.50 +/- 1.18 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3021 (1.05, 0.88, 55.79 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 4.77, residual support = 142.3: O HG13 ILE 85 - QD1 ILE 85 2.13 +/- 0.01 88.795% * 99.3441% (0.98 4.77 142.26) = 99.995% kept HG13 ILE 85 - QD1 ILE 95 3.28 +/- 0.54 11.190% * 0.0386% (0.09 0.02 0.02) = 0.005% QG1 VAL 52 - QD1 ILE 85 11.74 +/- 0.52 0.003% * 0.2404% (0.56 0.02 0.02) = 0.000% QG1 VAL 52 - QD1 ILE 95 9.48 +/- 0.16 0.012% * 0.0223% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 56 - QD1 ILE 85 18.32 +/- 1.67 0.000% * 0.3245% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 56 - QD1 ILE 95 17.63 +/- 1.23 0.000% * 0.0301% (0.07 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3022 (1.54, 0.88, 55.79 ppm): 8 chemical-shift based assignments, quality = 0.833, support = 5.0, residual support = 142.2: O HG12 ILE 85 - QD1 ILE 85 2.13 +/- 0.01 48.404% * 99.2545% (0.83 5.00 142.26) = 99.960% kept HG12 ILE 85 - QD1 ILE 95 2.13 +/- 0.32 51.590% * 0.0368% (0.08 0.02 0.02) = 0.040% QG ARG+ 90 - QD1 ILE 85 11.69 +/- 0.73 0.002% * 0.0941% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 72 - QD1 ILE 85 18.50 +/- 0.39 0.000% * 0.4711% (0.99 0.02 0.02) = 0.000% HG2 GLU- 23 - QD1 ILE 85 14.70 +/- 1.00 0.001% * 0.0832% (0.17 0.02 0.02) = 0.000% QG ARG+ 90 - QD1 ILE 95 11.32 +/- 0.47 0.002% * 0.0087% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 72 - QD1 ILE 95 14.94 +/- 0.28 0.000% * 0.0437% (0.09 0.02 0.02) = 0.000% HG2 GLU- 23 - QD1 ILE 95 13.96 +/- 0.31 0.001% * 0.0077% (0.02 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 3023 (2.12, 0.88, 55.79 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 4.99, residual support = 142.1: O T HB ILE 85 - QD1 ILE 85 2.77 +/- 0.43 51.153% * 98.2273% (0.98 5.00 142.26) = 99.894% kept QG GLN 8 - QD1 ILE 85 4.27 +/- 1.16 17.870% * 0.2269% (0.56 0.02 43.71) = 0.081% T HB ILE 85 - QD1 ILE 95 3.00 +/- 0.30 29.852% * 0.0365% (0.09 0.02 0.02) = 0.022% QB MET 10 - QD1 ILE 85 6.41 +/- 0.82 0.488% * 0.3868% (0.96 0.02 0.02) = 0.004% QB MET 10 - QD1 ILE 95 6.78 +/- 0.54 0.281% * 0.0359% (0.09 0.02 0.02) = 0.000% QG GLN 8 - QD1 ILE 95 6.62 +/- 0.61 0.268% * 0.0211% (0.05 0.02 0.02) = 0.000% HB2 ASN 74 - QD1 ILE 85 11.70 +/- 0.64 0.008% * 0.3792% (0.94 0.02 0.02) = 0.000% HB2 ASN 74 - QD1 ILE 95 8.17 +/- 0.43 0.072% * 0.0352% (0.09 0.02 0.02) = 0.000% HB3 MET 101 - QD1 ILE 85 16.36 +/- 1.95 0.002% * 0.3973% (0.99 0.02 0.02) = 0.000% HB3 MET 101 - QD1 ILE 95 14.10 +/- 1.67 0.005% * 0.0369% (0.09 0.02 0.02) = 0.000% HB2 MET 1 - QD1 ILE 85 19.18 +/- 1.75 0.000% * 0.1367% (0.34 0.02 0.02) = 0.000% T HB2 GLU- 59 - QD1 ILE 85 20.60 +/- 1.28 0.000% * 0.0618% (0.15 0.02 0.02) = 0.000% HB2 MET 1 - QD1 ILE 95 21.06 +/- 1.61 0.000% * 0.0127% (0.03 0.02 0.02) = 0.000% T HB2 GLU- 59 - QD1 ILE 95 20.70 +/- 0.41 0.000% * 0.0057% (0.01 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3024 (2.83, 0.88, 55.79 ppm): 6 chemical-shift based assignments, quality = 0.317, support = 0.0112, residual support = 0.0112: HB2 TYR 31 - QD1 ILE 85 11.34 +/- 1.12 21.340% * 49.7157% (0.56 0.02 0.02) = 56.041% kept HB2 PHE 28 - QD1 ILE 85 11.06 +/- 1.23 25.567% * 24.4153% (0.28 0.02 0.02) = 32.973% HB2 ASN 75 - QD1 ILE 85 15.01 +/- 0.63 4.194% * 17.3781% (0.20 0.02 0.02) = 3.850% HB2 TYR 31 - QD1 ILE 95 12.04 +/- 0.68 14.978% * 4.6130% (0.05 0.02 0.02) = 3.650% HB2 PHE 28 - QD1 ILE 95 11.72 +/- 0.36 17.305% * 2.2654% (0.03 0.02 0.02) = 2.071% HB2 ASN 75 - QD1 ILE 95 11.88 +/- 0.50 16.617% * 1.6125% (0.02 0.02 0.02) = 1.415% Distance limit 5.50 A violated in 20 structures by 5.84 A, eliminated. Peak unassigned. Peak 3025 (4.75, 0.88, 55.79 ppm): 8 chemical-shift based assignments, quality = 0.833, support = 4.8, residual support = 142.3: HA ILE 85 - QD1 ILE 85 2.94 +/- 0.89 85.827% * 99.1482% (0.83 4.80 142.26) = 99.994% kept HA ILE 85 - QD1 ILE 95 4.50 +/- 0.33 14.151% * 0.0383% (0.08 0.02 0.02) = 0.006% HA LYS+ 55 - QD1 ILE 85 18.42 +/- 0.93 0.003% * 0.4434% (0.89 0.02 0.02) = 0.000% HA THR 64 - QD1 ILE 85 18.19 +/- 0.66 0.003% * 0.2032% (0.41 0.02 0.02) = 0.000% HA LYS+ 55 - QD1 ILE 95 17.00 +/- 0.32 0.005% * 0.0411% (0.08 0.02 0.02) = 0.000% HA THR 64 - QD1 ILE 95 15.73 +/- 0.18 0.008% * 0.0189% (0.04 0.02 0.02) = 0.000% HA ALA 34 - QD1 ILE 85 20.18 +/- 0.96 0.002% * 0.0978% (0.20 0.02 0.02) = 0.000% HA ALA 34 - QD1 ILE 95 19.63 +/- 0.36 0.002% * 0.0091% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3027 (5.02, 0.88, 55.79 ppm): 6 chemical-shift based assignments, quality = 0.0854, support = 6.16, residual support = 67.1: HA VAL 94 - QD1 ILE 95 2.97 +/- 0.18 96.644% * 90.0234% (0.09 6.17 67.13) = 99.883% kept HA PHE 9 - QD1 ILE 85 6.45 +/- 1.20 2.217% * 3.4018% (1.00 0.02 3.23) = 0.087% HA VAL 94 - QD1 ILE 85 6.62 +/- 0.41 0.809% * 3.1472% (0.92 0.02 0.62) = 0.029% HA PHE 9 - QD1 ILE 95 7.81 +/- 0.34 0.310% * 0.3156% (0.09 0.02 0.02) = 0.001% HA LEU 63 - QD1 ILE 85 15.15 +/- 0.82 0.006% * 2.8477% (0.83 0.02 0.02) = 0.000% HA LEU 63 - QD1 ILE 95 13.12 +/- 0.25 0.014% * 0.2642% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3028 (6.79, 0.97, 59.99 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 1.99, residual support = 19.1: QD TYR 93 - QG2 ILE 85 3.55 +/- 0.24 99.393% * 99.0583% (0.99 1.99 19.11) = 99.999% kept HH2 TRP 67 - QG2 ILE 85 12.02 +/- 0.27 0.070% * 0.7309% (0.72 0.02 0.02) = 0.001% T HH2 TRP 67 - QG2 ILE 14 8.72 +/- 0.54 0.524% * 0.0891% (0.09 0.02 0.02) = 0.000% T QD TYR 93 - QG2 ILE 14 16.00 +/- 0.43 0.013% * 0.1217% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3029 (9.62, 0.97, 59.99 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 2.87, residual support = 5.04: HN TYR 86 - QG2 ILE 85 2.59 +/- 0.36 90.126% * 97.9533% (0.56 2.87 5.05) = 99.870% kept HN ILE 85 - QG2 ILE 85 3.84 +/- 0.07 9.864% * 1.1633% (0.96 0.02 142.26) = 0.130% HN VAL 52 - QG2 ILE 85 13.36 +/- 0.39 0.006% * 0.5867% (0.49 0.02 0.02) = 0.000% HN ILE 85 - QG2 ILE 14 16.40 +/- 0.70 0.002% * 0.1419% (0.12 0.02 0.02) = 0.000% HN VAL 52 - QG2 ILE 14 15.89 +/- 0.48 0.002% * 0.0716% (0.06 0.02 0.02) = 0.000% HN TYR 86 - QG2 ILE 14 18.97 +/- 0.86 0.001% * 0.0832% (0.07 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 3030 (6.12, 1.56, 27.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3031 (9.62, 1.56, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.1, residual support = 142.3: HN ILE 85 - HG12 ILE 85 2.50 +/- 0.23 98.721% * 99.5741% (0.95 5.10 142.26) = 99.997% kept HN TYR 86 - HG12 ILE 85 5.23 +/- 0.14 1.277% * 0.2290% (0.55 0.02 5.05) = 0.003% HN VAL 52 - HG12 ILE 85 14.47 +/- 0.52 0.003% * 0.1969% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3032 (9.63, 1.05, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 5.13, residual support = 142.2: HN ILE 85 - HG13 ILE 85 3.68 +/- 0.26 87.122% * 99.4560% (0.75 5.13 142.26) = 99.977% kept HN TYR 86 - HG13 ILE 85 5.10 +/- 0.40 12.862% * 0.1565% (0.30 0.02 5.05) = 0.023% HN VAL 52 - HG13 ILE 85 15.66 +/- 0.52 0.015% * 0.3875% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3033 (7.33, 0.88, 55.79 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 1.41, residual support = 7.08: HE21 GLN 83 - QD1 ILE 85 2.84 +/- 0.67 89.673% * 97.9944% (0.76 1.41 7.08) = 99.985% kept HE21 GLN 83 - QD1 ILE 95 4.66 +/- 0.78 10.317% * 0.1287% (0.07 0.02 14.40) = 0.015% HD21 ASN 29 - QD1 ILE 85 16.31 +/- 1.12 0.004% * 1.7175% (0.94 0.02 0.02) = 0.000% HD21 ASN 29 - QD1 ILE 95 16.31 +/- 0.81 0.006% * 0.1594% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.62, 0.88, 55.79 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 5.26, residual support = 141.8: HN ILE 85 - QD1 ILE 85 3.71 +/- 0.31 14.239% * 99.5157% (0.96 5.28 142.26) = 99.688% kept HN ILE 85 - QD1 ILE 95 2.73 +/- 0.21 77.227% * 0.0350% (0.09 0.02 0.02) = 0.190% HN TYR 86 - QD1 ILE 85 4.44 +/- 0.84 7.777% * 0.2211% (0.56 0.02 5.05) = 0.121% HN TYR 86 - QD1 ILE 95 5.95 +/- 0.26 0.731% * 0.0205% (0.05 0.02 0.02) = 0.001% HN VAL 52 - QD1 ILE 85 13.65 +/- 0.56 0.006% * 0.1901% (0.49 0.02 0.02) = 0.000% HN VAL 52 - QD1 ILE 95 10.95 +/- 0.26 0.021% * 0.0176% (0.05 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 3035 (1.33, 2.08, 26.60 ppm): 7 chemical-shift based assignments, quality = 0.194, support = 5.0, residual support = 105.1: O T HG2 ARG+ 88 - QB ARG+ 88 2.24 +/- 0.09 99.997% * 91.6848% (0.19 5.00 105.06) = 100.000% kept T QB ALA 34 - QB ARG+ 88 14.62 +/- 0.39 0.001% * 1.8368% (0.97 0.02 0.02) = 0.000% HG LEU 63 - QB ARG+ 88 16.61 +/- 1.15 0.001% * 1.6075% (0.85 0.02 0.02) = 0.000% QG LYS+ 55 - QB ARG+ 88 18.64 +/- 0.72 0.000% * 1.2730% (0.67 0.02 0.02) = 0.000% QG LYS+ 60 - QB ARG+ 88 20.22 +/- 0.78 0.000% * 1.7530% (0.93 0.02 0.02) = 0.000% HG12 ILE 14 - QB ARG+ 88 24.40 +/- 1.40 0.000% * 1.2730% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 17 - QB ARG+ 88 22.65 +/- 1.12 0.000% * 0.5720% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3036 (1.11, 2.08, 26.60 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 4.31, residual support = 105.1: O T HG3 ARG+ 88 - QB ARG+ 88 2.35 +/- 0.11 99.947% * 98.2405% (0.82 4.31 105.06) = 100.000% kept QG2 ILE 38 - QB ARG+ 88 8.78 +/- 0.88 0.048% * 0.5405% (0.97 0.02 0.02) = 0.000% T HG13 ILE 95 - QB ARG+ 88 14.29 +/- 1.17 0.003% * 0.4367% (0.78 0.02 0.02) = 0.000% HG12 ILE 24 - QB ARG+ 88 14.88 +/- 1.05 0.002% * 0.1860% (0.33 0.02 0.02) = 0.000% QG2 VAL 65 - QB ARG+ 88 19.29 +/- 1.29 0.000% * 0.3308% (0.59 0.02 0.02) = 0.000% HG13 ILE 14 - QB ARG+ 88 23.91 +/- 1.03 0.000% * 0.2655% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3037 (1.12, 1.36, 28.59 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 4.31, residual support = 105.1: O HG3 ARG+ 88 - HG2 ARG+ 88 1.75 +/- 0.00 99.997% * 98.4934% (0.94 4.31 105.06) = 100.000% kept QG2 ILE 38 - HG2 ARG+ 88 10.17 +/- 0.72 0.003% * 0.4457% (0.91 0.02 0.02) = 0.000% HG13 ILE 95 - HG2 ARG+ 88 17.22 +/- 2.26 0.000% * 0.3123% (0.64 0.02 0.02) = 0.000% HG12 ILE 24 - HG2 ARG+ 88 16.71 +/- 1.80 0.000% * 0.1075% (0.22 0.02 0.02) = 0.000% QG2 VAL 65 - HG2 ARG+ 88 22.33 +/- 2.09 0.000% * 0.3690% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 48 - HG2 ARG+ 88 24.41 +/- 2.76 0.000% * 0.1075% (0.22 0.02 0.02) = 0.000% HG13 ILE 14 - HG2 ARG+ 88 26.97 +/- 1.91 0.000% * 0.1647% (0.34 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 3040 (2.07, 1.36, 28.59 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 5.0, residual support = 105.1: O T QB ARG+ 88 - HG2 ARG+ 88 2.24 +/- 0.09 99.997% * 98.6863% (0.97 5.00 105.06) = 100.000% kept HG3 GLN 83 - HG2 ARG+ 88 15.54 +/- 2.00 0.002% * 0.2605% (0.64 0.02 0.02) = 0.000% HG2 MET 54 - HG2 ARG+ 88 17.85 +/- 1.71 0.001% * 0.2924% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 11 - HG2 ARG+ 88 20.19 +/- 1.74 0.000% * 0.3992% (0.98 0.02 0.02) = 0.000% HB3 PRO 37 - HG2 ARG+ 88 17.12 +/- 0.78 0.001% * 0.1656% (0.41 0.02 0.02) = 0.000% HB2 GLU- 16 - HG2 ARG+ 88 30.93 +/- 1.96 0.000% * 0.1960% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3041 (3.02, 1.36, 28.59 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.44, residual support = 105.1: O HA ARG+ 88 - HG2 ARG+ 88 3.49 +/- 0.49 99.991% * 98.7403% (0.99 4.44 105.06) = 100.000% kept HB3 ASN 69 - HG2 ARG+ 88 26.12 +/- 3.03 0.003% * 0.3999% (0.89 0.02 0.02) = 0.000% HB2 TYR 97 - HG2 ARG+ 88 22.48 +/- 1.73 0.003% * 0.2704% (0.60 0.02 0.02) = 0.000% HE2 LYS+ 60 - HG2 ARG+ 88 23.23 +/- 1.55 0.001% * 0.3724% (0.83 0.02 0.02) = 0.000% QE LYS+ 20 - HG2 ARG+ 88 24.62 +/- 1.87 0.002% * 0.2170% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.07, 1.13, 28.59 ppm): 14 chemical-shift based assignments, quality = 0.978, support = 4.31, residual support = 105.1: O T QB ARG+ 88 - HG3 ARG+ 88 2.35 +/- 0.11 99.207% * 97.5878% (0.98 4.31 105.06) = 99.999% kept HG3 GLN 83 - HG13 ILE 95 5.97 +/- 1.11 0.774% * 0.0768% (0.17 0.02 14.40) = 0.001% HB2 LYS+ 11 - HG13 ILE 95 12.25 +/- 0.72 0.005% * 0.1457% (0.31 0.02 0.02) = 0.000% HG3 GLN 83 - HG3 ARG+ 88 14.63 +/- 1.66 0.003% * 0.2207% (0.48 0.02 0.02) = 0.000% HB2 MET 1 - HG3 ARG+ 88 13.68 +/- 2.30 0.005% * 0.0897% (0.19 0.02 0.02) = 0.000% T QB ARG+ 88 - HG13 ILE 95 14.29 +/- 1.17 0.003% * 0.1575% (0.34 0.02 0.02) = 0.000% HG2 MET 54 - HG3 ARG+ 88 17.41 +/- 1.23 0.001% * 0.3934% (0.85 0.02 0.02) = 0.000% HB3 PRO 37 - HG3 ARG+ 88 17.24 +/- 0.64 0.001% * 0.2568% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 11 - HG3 ARG+ 88 19.36 +/- 1.28 0.000% * 0.4186% (0.90 0.02 0.02) = 0.000% HG2 MET 54 - HG13 ILE 95 16.94 +/- 0.77 0.001% * 0.1369% (0.30 0.02 0.02) = 0.000% HB2 GLU- 16 - HG13 ILE 95 21.54 +/- 0.41 0.000% * 0.1021% (0.22 0.02 0.02) = 0.000% HB3 PRO 37 - HG13 ILE 95 24.03 +/- 0.53 0.000% * 0.0893% (0.19 0.02 0.02) = 0.000% HB2 GLU- 16 - HG3 ARG+ 88 30.20 +/- 1.51 0.000% * 0.2934% (0.63 0.02 0.02) = 0.000% HB2 MET 1 - HG13 ILE 95 27.61 +/- 1.92 0.000% * 0.0312% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3044 (2.96, 1.13, 28.59 ppm): 16 chemical-shift based assignments, quality = 0.972, support = 3.44, residual support = 105.1: O HD3 ARG+ 88 - HG3 ARG+ 88 2.54 +/- 0.24 99.594% * 95.7681% (0.97 3.44 105.06) = 99.998% kept HB2 ASP- 89 - HG3 ARG+ 88 7.08 +/- 0.80 0.343% * 0.5038% (0.88 0.02 19.72) = 0.002% HB3 PHE 9 - HG3 ARG+ 88 11.93 +/- 0.89 0.011% * 0.3407% (0.59 0.02 0.02) = 0.000% HD3 ARG+ 48 - HG13 ILE 95 13.13 +/- 0.49 0.006% * 0.1951% (0.34 0.02 0.02) = 0.000% HB3 PHE 9 - HG13 ILE 95 12.69 +/- 0.36 0.008% * 0.1186% (0.21 0.02 0.02) = 0.000% QE LYS+ 11 - HG13 ILE 95 10.65 +/- 0.96 0.024% * 0.0342% (0.06 0.02 0.02) = 0.000% QE LYS+ 17 - HG13 ILE 95 14.48 +/- 1.57 0.005% * 0.1494% (0.26 0.02 0.02) = 0.000% HB2 ASP- 89 - HG13 ILE 95 15.29 +/- 0.78 0.003% * 0.1753% (0.31 0.02 0.02) = 0.000% QE LYS+ 55 - HG3 ARG+ 88 18.78 +/- 0.94 0.001% * 0.5314% (0.93 0.02 0.02) = 0.000% QE LYS+ 11 - HG3 ARG+ 88 14.86 +/- 1.23 0.003% * 0.0984% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 88 - HG13 ILE 95 17.60 +/- 1.62 0.001% * 0.1938% (0.34 0.02 0.02) = 0.000% QE LYS+ 17 - HG3 ARG+ 88 21.35 +/- 1.44 0.000% * 0.4293% (0.75 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG3 ARG+ 88 22.13 +/- 1.25 0.000% * 0.5314% (0.93 0.02 0.02) = 0.000% HD3 ARG+ 48 - HG3 ARG+ 88 22.71 +/- 2.22 0.000% * 0.5605% (0.98 0.02 0.02) = 0.000% QE LYS+ 55 - HG13 ILE 95 20.12 +/- 0.66 0.001% * 0.1849% (0.32 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG13 ILE 95 22.87 +/- 1.47 0.000% * 0.1849% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3045 (3.02, 1.13, 28.59 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 3.76, residual support = 105.1: O HA ARG+ 88 - HG3 ARG+ 88 2.84 +/- 0.58 99.764% * 97.8301% (0.98 3.76 105.06) = 100.000% kept HB2 TYR 97 - HG13 ILE 95 8.76 +/- 0.14 0.214% * 0.1102% (0.21 0.02 16.17) = 0.000% HA ARG+ 88 - HG13 ILE 95 14.91 +/- 0.59 0.010% * 0.1813% (0.34 0.02 0.02) = 0.000% HB3 ASN 69 - HG13 ILE 95 15.93 +/- 0.54 0.006% * 0.1630% (0.31 0.02 0.02) = 0.000% HB2 TYR 97 - HG3 ARG+ 88 21.57 +/- 1.31 0.001% * 0.3167% (0.59 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 ARG+ 88 25.85 +/- 2.45 0.001% * 0.4683% (0.88 0.02 0.02) = 0.000% HE2 LYS+ 60 - HG3 ARG+ 88 22.52 +/- 1.66 0.001% * 0.4361% (0.82 0.02 0.02) = 0.000% QE LYS+ 20 - HG13 ILE 95 18.61 +/- 0.52 0.002% * 0.0884% (0.17 0.02 0.02) = 0.000% QE LYS+ 20 - HG3 ARG+ 88 24.25 +/- 1.43 0.001% * 0.2542% (0.48 0.02 0.02) = 0.000% HE2 LYS+ 60 - HG13 ILE 95 22.54 +/- 2.23 0.001% * 0.1518% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3046 (3.21, 1.13, 28.59 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 4.31, residual support = 105.1: O T HD2 ARG+ 88 - HG3 ARG+ 88 2.68 +/- 0.26 99.991% * 99.0281% (0.67 4.31 105.06) = 100.000% kept HB2 ASN 69 - HG13 ILE 95 15.83 +/- 0.53 0.003% * 0.1689% (0.25 0.02 0.02) = 0.000% T HD2 ARG+ 88 - HG13 ILE 95 16.90 +/- 1.23 0.003% * 0.1598% (0.23 0.02 0.02) = 0.000% HB3 SER 18 - HG13 ILE 95 15.22 +/- 0.46 0.003% * 0.0407% (0.06 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 ARG+ 88 25.28 +/- 2.31 0.000% * 0.4854% (0.71 0.02 0.02) = 0.000% HB3 SER 18 - HG3 ARG+ 88 25.90 +/- 1.66 0.000% * 0.1171% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3047 (2.95, 1.36, 28.59 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 3.74, residual support = 105.1: O HD3 ARG+ 88 - HG2 ARG+ 88 2.72 +/- 0.22 99.400% * 96.8704% (0.91 3.74 105.06) = 99.997% kept HB2 ASP- 89 - HG2 ARG+ 88 6.96 +/- 0.74 0.584% * 0.5495% (0.97 0.02 19.72) = 0.003% HB3 PHE 9 - HG2 ARG+ 88 12.90 +/- 1.05 0.013% * 0.4284% (0.76 0.02 0.02) = 0.000% QE LYS+ 55 - HG2 ARG+ 88 18.90 +/- 1.26 0.001% * 0.5593% (0.99 0.02 0.02) = 0.000% HD3 ARG+ 48 - HG2 ARG+ 88 22.84 +/- 2.77 0.001% * 0.5303% (0.94 0.02 0.02) = 0.000% QE LYS+ 17 - HG2 ARG+ 88 22.04 +/- 1.80 0.001% * 0.5028% (0.89 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 ARG+ 88 22.83 +/- 1.09 0.000% * 0.5593% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3048 (3.21, 1.36, 28.59 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 5.0, residual support = 105.1: O T HD2 ARG+ 88 - HG2 ARG+ 88 2.87 +/- 0.25 100.000% * 99.4779% (0.68 5.00 105.06) = 100.000% kept HB2 ASN 69 - HG2 ARG+ 88 25.55 +/- 2.89 0.000% * 0.4206% (0.72 0.02 0.02) = 0.000% HB3 SER 18 - HG2 ARG+ 88 26.58 +/- 2.27 0.000% * 0.1014% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3049 (3.02, 3.22, 43.49 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 4.44, residual support = 105.1: HA ARG+ 88 - HD2 ARG+ 88 2.67 +/- 0.62 99.997% * 98.7409% (1.00 4.44 105.06) = 100.000% kept HB3 ASN 69 - HD2 ARG+ 88 24.85 +/- 2.12 0.001% * 0.3996% (0.89 0.02 0.02) = 0.000% HE2 LYS+ 60 - HD2 ARG+ 88 21.23 +/- 1.56 0.001% * 0.3722% (0.83 0.02 0.02) = 0.000% HB2 TYR 97 - HD2 ARG+ 88 21.96 +/- 0.83 0.001% * 0.2703% (0.61 0.02 0.02) = 0.000% QE LYS+ 20 - HD2 ARG+ 88 22.97 +/- 1.21 0.001% * 0.2169% (0.49 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 3050 (2.96, 3.22, 43.49 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 3.62, residual support = 105.1: O HD3 ARG+ 88 - HD2 ARG+ 88 1.75 +/- 0.00 99.879% * 97.1123% (0.99 3.62 105.06) = 99.999% kept HB2 ASP- 89 - HD2 ARG+ 88 6.08 +/- 0.90 0.119% * 0.4857% (0.89 0.02 19.72) = 0.001% HB3 PHE 9 - HD2 ARG+ 88 11.45 +/- 0.40 0.001% * 0.3285% (0.61 0.02 0.02) = 0.000% QE LYS+ 55 - HD2 ARG+ 88 16.99 +/- 0.99 0.000% * 0.5123% (0.94 0.02 0.02) = 0.000% QE LYS+ 11 - HD2 ARG+ 88 14.27 +/- 0.74 0.000% * 0.0948% (0.17 0.02 0.02) = 0.000% HE3 LYS+ 60 - HD2 ARG+ 88 20.80 +/- 1.12 0.000% * 0.5123% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 48 - HD2 ARG+ 88 22.13 +/- 1.95 0.000% * 0.5403% (1.00 0.02 0.02) = 0.000% QE LYS+ 17 - HD2 ARG+ 88 20.59 +/- 1.18 0.000% * 0.4139% (0.76 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3051 (3.21, 2.96, 43.49 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 3.62, residual support = 105.1: O T HD2 ARG+ 88 - HD3 ARG+ 88 1.75 +/- 0.00 99.989% * 99.1730% (0.83 3.62 105.06) = 100.000% kept HB2 ASN 69 - HD3 ARG+ 48 8.24 +/- 0.57 0.010% * 0.0997% (0.15 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 ARG+ 88 25.22 +/- 2.14 0.000% * 0.3715% (0.56 0.02 0.02) = 0.000% T HD2 ARG+ 88 - HD3 ARG+ 48 22.13 +/- 1.95 0.000% * 0.1471% (0.22 0.02 0.02) = 0.000% T HD2 ARG+ 88 - HE3 LYS+ 60 20.80 +/- 1.12 0.000% * 0.1244% (0.19 0.02 0.02) = 0.000% HB2 ASN 69 - HE3 LYS+ 60 23.10 +/- 1.55 0.000% * 0.0843% (0.13 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3052 (2.07, 2.96, 43.49 ppm): 21 chemical-shift based assignments, quality = 0.989, support = 3.74, residual support = 105.1: O QB ARG+ 88 - HD3 ARG+ 88 3.14 +/- 0.45 99.587% * 96.8830% (0.99 3.74 105.06) = 99.999% kept HG2 MET 54 - HE3 LYS+ 60 10.62 +/- 1.64 0.144% * 0.1021% (0.20 0.02 0.02) = 0.000% HB2 MET 1 - HD3 ARG+ 88 12.44 +/- 2.50 0.115% * 0.1027% (0.20 0.02 0.02) = 0.000% T HB2 LYS+ 11 - HE3 LYS+ 60 11.86 +/- 1.83 0.086% * 0.1086% (0.21 0.02 0.02) = 0.000% HG2 MET 54 - HD3 ARG+ 88 16.56 +/- 1.29 0.006% * 0.4499% (0.86 0.02 0.02) = 0.000% HG3 GLN 83 - HD3 ARG+ 88 15.49 +/- 1.65 0.011% * 0.2525% (0.48 0.02 0.02) = 0.000% HB3 PRO 37 - HD3 ARG+ 88 15.64 +/- 0.74 0.008% * 0.2937% (0.56 0.02 0.02) = 0.000% T HB2 LYS+ 11 - HD3 ARG+ 88 19.40 +/- 1.26 0.002% * 0.4788% (0.91 0.02 0.02) = 0.000% HB2 GLU- 16 - HE3 LYS+ 60 15.03 +/- 1.46 0.012% * 0.0761% (0.15 0.02 0.02) = 0.000% QB ARG+ 88 - HD3 ARG+ 48 18.99 +/- 1.76 0.004% * 0.1389% (0.27 0.02 0.02) = 0.000% HG2 MET 54 - HD3 ARG+ 48 18.11 +/- 1.02 0.004% * 0.1208% (0.23 0.02 0.02) = 0.000% T HB2 LYS+ 11 - HD3 ARG+ 48 19.02 +/- 0.88 0.003% * 0.1285% (0.25 0.02 0.02) = 0.000% HB3 PRO 37 - HE3 LYS+ 60 17.53 +/- 0.83 0.005% * 0.0666% (0.13 0.02 0.02) = 0.000% HG3 GLN 83 - HD3 ARG+ 48 17.81 +/- 1.22 0.004% * 0.0678% (0.13 0.02 0.02) = 0.000% HG3 GLN 83 - HE3 LYS+ 60 18.74 +/- 1.71 0.004% * 0.0573% (0.11 0.02 0.02) = 0.000% QB ARG+ 88 - HE3 LYS+ 60 20.89 +/- 0.97 0.002% * 0.1174% (0.22 0.02 0.02) = 0.000% HB3 PRO 37 - HD3 ARG+ 48 22.57 +/- 0.44 0.001% * 0.0788% (0.15 0.02 0.02) = 0.000% HB2 MET 1 - HE3 LYS+ 60 21.25 +/- 4.17 0.003% * 0.0233% (0.04 0.02 0.02) = 0.000% HB2 GLU- 16 - HD3 ARG+ 48 24.13 +/- 0.59 0.001% * 0.0901% (0.17 0.02 0.02) = 0.000% HB2 GLU- 16 - HD3 ARG+ 88 29.99 +/- 1.34 0.000% * 0.3356% (0.64 0.02 0.02) = 0.000% HB2 MET 1 - HD3 ARG+ 48 32.77 +/- 2.74 0.000% * 0.0276% (0.05 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 3053 (1.36, 2.96, 43.49 ppm): 18 chemical-shift based assignments, quality = 0.937, support = 3.74, residual support = 105.0: O T HG2 ARG+ 88 - HD3 ARG+ 88 2.72 +/- 0.22 41.015% * 97.6540% (0.94 3.74 105.06) = 99.959% kept O QG LYS+ 60 - HE3 LYS+ 60 2.59 +/- 0.40 57.158% * 0.0248% (0.04 0.02 79.25) = 0.035% QB ALA 2 - HD3 ARG+ 88 7.06 +/- 1.80 1.800% * 0.1228% (0.22 0.02 0.02) = 0.006% T QG LYS+ 55 - HE3 LYS+ 60 12.02 +/- 0.89 0.006% * 0.1045% (0.19 0.02 0.02) = 0.000% T HG2 LYS+ 17 - HE3 LYS+ 60 12.61 +/- 1.44 0.005% * 0.1248% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HE3 LYS+ 60 10.63 +/- 0.68 0.012% * 0.0348% (0.06 0.02 0.02) = 0.000% QB ALA 34 - HD3 ARG+ 88 14.55 +/- 0.45 0.002% * 0.1533% (0.28 0.02 0.02) = 0.000% T QG LYS+ 55 - HD3 ARG+ 88 19.63 +/- 0.86 0.000% * 0.4606% (0.83 0.02 0.02) = 0.000% T HG2 LYS+ 17 - HD3 ARG+ 88 24.75 +/- 1.44 0.000% * 0.5503% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 17 - HD3 ARG+ 48 19.92 +/- 0.99 0.000% * 0.1477% (0.27 0.02 0.02) = 0.000% QB ALA 2 - HE3 LYS+ 60 16.86 +/- 2.97 0.001% * 0.0279% (0.05 0.02 0.02) = 0.000% T QG LYS+ 55 - HD3 ARG+ 48 19.63 +/- 0.26 0.000% * 0.1236% (0.22 0.02 0.02) = 0.000% T HG2 ARG+ 88 - HD3 ARG+ 48 22.84 +/- 2.77 0.000% * 0.1400% (0.25 0.02 0.02) = 0.000% QG LYS+ 60 - HD3 ARG+ 88 20.83 +/- 1.01 0.000% * 0.1091% (0.20 0.02 0.02) = 0.000% T HG2 ARG+ 88 - HE3 LYS+ 60 22.83 +/- 1.09 0.000% * 0.1184% (0.21 0.02 0.02) = 0.000% QB ALA 34 - HD3 ARG+ 48 21.19 +/- 0.30 0.000% * 0.0412% (0.07 0.02 0.02) = 0.000% QB ALA 2 - HD3 ARG+ 48 24.69 +/- 1.89 0.000% * 0.0330% (0.06 0.02 0.02) = 0.000% QG LYS+ 60 - HD3 ARG+ 48 24.92 +/- 0.49 0.000% * 0.0293% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3054 (1.12, 2.96, 43.49 ppm): 24 chemical-shift based assignments, quality = 0.918, support = 3.21, residual support = 98.2: O T HG3 ARG+ 88 - HD3 ARG+ 88 2.54 +/- 0.24 70.523% * 83.4128% (0.98 3.44 105.06) = 93.451% kept O T HG3 ARG+ 48 - HD3 ARG+ 48 2.98 +/- 0.20 29.220% * 14.1076% (0.08 6.96 272.54) = 6.549% QG2 ILE 38 - HD3 ARG+ 88 9.29 +/- 0.92 0.045% * 0.4087% (0.83 0.02 0.02) = 0.000% HB3 LEU 43 - HD3 ARG+ 48 7.28 +/- 0.39 0.147% * 0.0230% (0.05 0.02 0.02) = 0.000% QG2 VAL 65 - HD3 ARG+ 48 10.96 +/- 0.57 0.013% * 0.1139% (0.23 0.02 0.02) = 0.000% HG12 ILE 24 - HE3 LYS+ 60 9.58 +/- 1.32 0.037% * 0.0171% (0.03 0.02 0.02) = 0.000% T HG13 ILE 95 - HD3 ARG+ 48 13.13 +/- 0.49 0.004% * 0.0691% (0.14 0.02 0.02) = 0.000% T HG13 ILE 95 - HD3 ARG+ 88 17.60 +/- 1.62 0.001% * 0.2574% (0.52 0.02 0.02) = 0.000% HG12 ILE 24 - HD3 ARG+ 88 15.52 +/- 1.21 0.002% * 0.0755% (0.15 0.02 0.02) = 0.000% HB3 LEU 43 - HD3 ARG+ 88 16.60 +/- 1.91 0.001% * 0.0857% (0.17 0.02 0.02) = 0.000% HG13 ILE 14 - HE3 LYS+ 60 13.47 +/- 1.64 0.004% * 0.0277% (0.06 0.02 0.02) = 0.000% QG2 VAL 65 - HD3 ARG+ 88 21.73 +/- 1.51 0.000% * 0.4244% (0.86 0.02 0.02) = 0.000% QG2 ILE 38 - HD3 ARG+ 48 17.79 +/- 0.82 0.001% * 0.1097% (0.22 0.02 0.02) = 0.000% QG2 VAL 65 - HE3 LYS+ 60 17.51 +/- 0.98 0.001% * 0.0963% (0.20 0.02 0.02) = 0.000% QG2 ILE 38 - HE3 LYS+ 60 18.27 +/- 0.75 0.001% * 0.0927% (0.19 0.02 0.02) = 0.000% T HG3 ARG+ 88 - HD3 ARG+ 48 22.71 +/- 2.22 0.000% * 0.1302% (0.26 0.02 0.02) = 0.000% T HG3 ARG+ 88 - HE3 LYS+ 60 22.13 +/- 1.25 0.000% * 0.1100% (0.22 0.02 0.02) = 0.000% T HG3 ARG+ 48 - HD3 ARG+ 88 24.81 +/- 2.07 0.000% * 0.1510% (0.31 0.02 0.02) = 0.000% HG12 ILE 24 - HD3 ARG+ 48 18.63 +/- 0.46 0.000% * 0.0203% (0.04 0.02 0.02) = 0.000% T HG13 ILE 95 - HE3 LYS+ 60 22.87 +/- 1.47 0.000% * 0.0584% (0.12 0.02 0.02) = 0.000% HG13 ILE 14 - HD3 ARG+ 88 26.14 +/- 1.42 0.000% * 0.1220% (0.25 0.02 0.02) = 0.000% HG13 ILE 14 - HD3 ARG+ 48 22.76 +/- 0.76 0.000% * 0.0327% (0.07 0.02 0.02) = 0.000% HB3 LEU 43 - HE3 LYS+ 60 24.18 +/- 1.48 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% T HG3 ARG+ 48 - HE3 LYS+ 60 30.45 +/- 1.86 0.000% * 0.0343% (0.07 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3055 (2.07, 3.22, 43.49 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 5.0, residual support = 105.1: O QB ARG+ 88 - HD2 ARG+ 88 2.87 +/- 0.36 99.981% * 98.6863% (0.98 5.00 105.06) = 100.000% kept HG3 GLN 83 - HD2 ARG+ 88 14.95 +/- 1.11 0.006% * 0.2605% (0.65 0.02 0.02) = 0.000% HG2 MET 54 - HD2 ARG+ 88 15.76 +/- 1.18 0.005% * 0.2924% (0.72 0.02 0.02) = 0.000% HB3 PRO 37 - HD2 ARG+ 88 15.07 +/- 0.79 0.006% * 0.1656% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 11 - HD2 ARG+ 88 18.72 +/- 0.77 0.002% * 0.3992% (0.99 0.02 0.02) = 0.000% HB2 GLU- 16 - HD2 ARG+ 88 29.23 +/- 1.12 0.000% * 0.1960% (0.49 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3056 (1.78, 3.22, 43.49 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG LEU 42 - HD2 ARG+ 88 16.21 +/- 1.65 29.395% * 12.6637% (0.65 0.02 0.02) = 34.795% T HG2 ARG+ 53 - HD2 ARG+ 88 17.50 +/- 1.41 18.586% * 11.8733% (0.61 0.02 0.02) = 20.628% HG3 ARG+ 53 - HD2 ARG+ 88 18.54 +/- 1.46 12.822% * 11.8733% (0.61 0.02 0.02) = 14.230% T HG LEU 82 - HD2 ARG+ 88 20.80 +/- 1.01 6.315% * 15.6751% (0.80 0.02 0.02) = 9.253% HD2 LYS+ 55 - HD2 ARG+ 88 21.03 +/- 1.17 5.990% * 14.2150% (0.72 0.02 0.02) = 7.959% HB ILE 95 - HD2 ARG+ 88 16.76 +/- 0.98 23.159% * 3.4283% (0.17 0.02 0.02) = 7.422% HB3 LYS+ 17 - HD2 ARG+ 88 24.74 +/- 1.49 2.436% * 19.1882% (0.98 0.02 0.02) = 4.368% HB3 LYS+ 20 - HD2 ARG+ 88 27.08 +/- 1.46 1.298% * 11.0829% (0.56 0.02 0.02) = 1.345% Peak unassigned. Peak 3057 (1.36, 3.22, 43.49 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 5.0, residual support = 105.1: O T HG2 ARG+ 88 - HD2 ARG+ 88 2.87 +/- 0.25 98.290% * 99.1323% (1.00 5.00 105.06) = 99.998% kept QB ALA 2 - HD2 ARG+ 88 7.47 +/- 1.55 1.700% * 0.1356% (0.34 0.02 0.02) = 0.002% QB ALA 34 - HD2 ARG+ 88 14.15 +/- 0.55 0.008% * 0.0696% (0.17 0.02 0.02) = 0.000% QG LYS+ 55 - HD2 ARG+ 88 18.97 +/- 0.94 0.001% * 0.2730% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 17 - HD2 ARG+ 88 23.98 +/- 1.26 0.000% * 0.3895% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3058 (1.12, 3.22, 43.49 ppm): 7 chemical-shift based assignments, quality = 0.944, support = 4.31, residual support = 105.1: O T HG3 ARG+ 88 - HD2 ARG+ 88 2.68 +/- 0.26 99.893% * 98.4934% (0.94 4.31 105.06) = 100.000% kept QG2 ILE 38 - HD2 ARG+ 88 8.89 +/- 0.90 0.099% * 0.4457% (0.92 0.02 0.02) = 0.000% T HG13 ILE 95 - HD2 ARG+ 88 16.90 +/- 1.23 0.003% * 0.3123% (0.65 0.02 0.02) = 0.000% HG12 ILE 24 - HD2 ARG+ 88 14.79 +/- 1.15 0.005% * 0.1075% (0.22 0.02 0.02) = 0.000% QG2 VAL 65 - HD2 ARG+ 88 20.92 +/- 1.44 0.001% * 0.3690% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 48 - HD2 ARG+ 88 23.89 +/- 2.06 0.000% * 0.1075% (0.22 0.02 0.02) = 0.000% HG13 ILE 14 - HD2 ARG+ 88 25.45 +/- 1.13 0.000% * 0.1647% (0.34 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 3059 (4.78, 2.96, 43.49 ppm): 9 chemical-shift based assignments, quality = 0.0466, support = 1.22, residual support = 11.0: HA TRP 50 - HD3 ARG+ 48 4.19 +/- 0.11 99.863% * 56.5086% (0.05 1.22 11.02) = 99.991% kept HA THR 64 - HE3 LYS+ 60 14.61 +/- 1.14 0.062% * 3.0680% (0.15 0.02 0.02) = 0.003% HA THR 64 - HD3 ARG+ 48 17.22 +/- 0.27 0.021% * 3.6295% (0.18 0.02 0.02) = 0.001% HA TYR 81 - HE3 LYS+ 60 16.99 +/- 1.62 0.026% * 2.8893% (0.15 0.02 0.02) = 0.001% HA THR 64 - HD3 ARG+ 88 23.22 +/- 1.37 0.004% * 13.5221% (0.68 0.02 0.02) = 0.001% HA TYR 81 - HD3 ARG+ 88 23.00 +/- 1.35 0.004% * 12.7346% (0.64 0.02 0.02) = 0.001% HA TYR 81 - HD3 ARG+ 48 19.91 +/- 0.42 0.009% * 3.4182% (0.17 0.02 0.02) = 0.001% HA TRP 50 - HD3 ARG+ 88 20.90 +/- 1.91 0.009% * 3.4475% (0.17 0.02 0.02) = 0.001% HA TRP 50 - HE3 LYS+ 60 24.24 +/- 1.34 0.003% * 0.7822% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3060 (7.36, 2.96, 43.49 ppm): 6 chemical-shift based assignments, quality = 0.0734, support = 0.0159, residual support = 0.0159: HD21 ASN 29 - HE3 LYS+ 60 6.78 +/- 0.80 91.101% * 4.8789% (0.09 0.02 0.02) = 79.348% kept HN ASN 69 - HD3 ARG+ 48 10.41 +/- 0.43 8.049% * 12.1786% (0.23 0.02 0.02) = 17.499% HD21 ASN 29 - HD3 ARG+ 88 16.26 +/- 0.61 0.653% * 21.5039% (0.41 0.02 0.02) = 2.507% HN ASN 69 - HD3 ARG+ 88 25.27 +/- 1.93 0.050% * 45.3723% (0.86 0.02 0.02) = 0.406% HN ASN 69 - HE3 LYS+ 60 21.14 +/- 1.29 0.108% * 10.2943% (0.20 0.02 0.02) = 0.199% HD21 ASN 29 - HD3 ARG+ 48 25.56 +/- 0.85 0.039% * 5.7720% (0.11 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 19 structures by 1.28 A, eliminated. Peak unassigned. Peak 3061 (3.32, 3.22, 43.49 ppm): 1 chemical-shift based assignment, quality = 0.833, support = 0.02, residual support = 0.02: HB3 TRP 50 - HD2 ARG+ 88 18.86 +/- 1.83 100.000% *100.0000% (0.83 0.02 0.02) = 100.000% kept Distance limit 4.21 A violated in 20 structures by 14.65 A, eliminated. Peak unassigned. Peak 3062 (4.40, 3.22, 43.49 ppm): 3 chemical-shift based assignments, quality = 0.507, support = 0.0193, residual support = 0.0193: HA ASN 29 - HD2 ARG+ 88 11.96 +/- 0.67 93.837% * 44.6066% (0.52 0.02 0.02) = 96.501% kept HA TRP 67 - HD2 ARG+ 88 19.98 +/- 1.56 5.375% * 23.5731% (0.28 0.02 0.02) = 2.921% HA1 GLY 98 - HD2 ARG+ 88 26.79 +/- 0.83 0.788% * 31.8203% (0.37 0.02 0.02) = 0.578% Distance limit 5.50 A violated in 20 structures by 6.46 A, eliminated. Peak unassigned. Peak 3063 (4.78, 3.22, 43.49 ppm): 2 chemical-shift based assignments, quality = 0.695, support = 0.0147, residual support = 0.0147: HA THR 64 - HD2 ARG+ 88 22.34 +/- 1.24 50.226% * 73.4973% (0.94 0.02 0.02) = 73.673% kept HA TYR 81 - HD2 ARG+ 88 22.35 +/- 0.81 49.774% * 26.5027% (0.34 0.02 0.02) = 26.327% Distance limit 5.50 A violated in 20 structures by 16.84 A, eliminated. Peak unassigned. Peak 3064 (7.35, 3.22, 43.49 ppm): 3 chemical-shift based assignments, quality = 0.476, support = 0.0131, residual support = 0.0131: HD21 ASN 29 - HD2 ARG+ 88 15.79 +/- 0.85 33.466% * 49.4843% (0.72 0.02 0.02) = 65.679% kept HE21 GLN 83 - HD2 ARG+ 88 14.08 +/- 0.91 63.856% * 11.9345% (0.17 0.02 0.02) = 30.225% HN ASN 69 - HD2 ARG+ 88 24.29 +/- 1.78 2.677% * 38.5812% (0.56 0.02 0.02) = 4.096% Distance limit 5.50 A violated in 20 structures by 10.29 A, eliminated. Peak unassigned. Peak 3065 (8.08, 3.22, 43.49 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.08, residual support = 19.7: HN ASP- 89 - HD2 ARG+ 88 4.03 +/- 0.89 99.948% * 99.2732% (0.92 5.08 19.72) = 100.000% kept HN MET 54 - HD2 ARG+ 88 15.99 +/- 1.14 0.038% * 0.2061% (0.49 0.02 0.02) = 0.000% HN LEU 22 - HD2 ARG+ 88 20.52 +/- 1.10 0.009% * 0.4151% (0.98 0.02 0.02) = 0.000% HN ARG+ 48 - HD2 ARG+ 88 22.43 +/- 2.01 0.005% * 0.1056% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3066 (4.83, 3.02, 59.30 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 0.02, residual support = 0.02: HA TRP 50 - HA ARG+ 88 18.70 +/- 0.96 100.000% *100.0000% (0.37 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.20 A, eliminated. Peak unassigned. Peak 3067 (8.08, 3.02, 59.30 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 4.62, residual support = 19.7: O HN ASP- 89 - HA ARG+ 88 3.09 +/- 0.55 99.989% * 99.2014% (0.90 4.62 19.72) = 100.000% kept HN MET 54 - HA ARG+ 88 16.07 +/- 0.51 0.007% * 0.2265% (0.48 0.02 0.02) = 0.000% HN LEU 22 - HA ARG+ 88 20.13 +/- 0.57 0.002% * 0.4561% (0.96 0.02 0.02) = 0.000% HN ARG+ 48 - HA ARG+ 88 20.59 +/- 1.55 0.002% * 0.1160% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3068 (8.09, 2.95, 40.66 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.51, residual support = 39.1: O HN ASP- 89 - HB2 ASP- 89 2.63 +/- 0.49 99.990% * 99.1976% (0.87 4.51 39.08) = 100.000% kept HN MET 54 - HB2 ASP- 89 14.21 +/- 0.64 0.007% * 0.2199% (0.43 0.02 0.02) = 0.000% HN LEU 22 - HB2 ASP- 89 19.56 +/- 0.48 0.001% * 0.4733% (0.93 0.02 0.02) = 0.000% HN ARG+ 48 - HB2 ASP- 89 17.93 +/- 0.93 0.001% * 0.1092% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3069 (9.27, 2.95, 40.66 ppm): 4 chemical-shift based assignments, quality = 0.663, support = 5.06, residual support = 37.8: HN ARG+ 90 - HB2 ASP- 89 2.53 +/- 0.66 99.949% * 98.5844% (0.66 5.06 37.81) = 100.000% kept HN LEU 43 - HB2 ASP- 89 10.91 +/- 0.54 0.045% * 0.3442% (0.59 0.02 0.02) = 0.000% HN GLN 83 - HB2 ASP- 89 16.47 +/- 0.68 0.003% * 0.5476% (0.93 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 ASP- 89 18.04 +/- 0.68 0.002% * 0.5238% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3070 (8.09, 2.39, 40.66 ppm): 3 chemical-shift based assignments, quality = 0.624, support = 4.51, residual support = 39.1: O HN ASP- 89 - HB3 ASP- 89 3.57 +/- 0.41 99.954% * 99.3282% (0.62 4.51 39.08) = 100.000% kept HN MET 54 - HB3 ASP- 89 13.54 +/- 0.50 0.041% * 0.1516% (0.21 0.02 0.02) = 0.000% HN LEU 22 - HB3 ASP- 89 19.38 +/- 0.50 0.005% * 0.5203% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3071 (9.27, 2.39, 40.66 ppm): 4 chemical-shift based assignments, quality = 0.663, support = 5.06, residual support = 37.8: HN ARG+ 90 - HB3 ASP- 89 1.83 +/- 0.18 99.997% * 98.5844% (0.66 5.06 37.81) = 100.000% kept HN LEU 43 - HB3 ASP- 89 11.41 +/- 0.80 0.002% * 0.3442% (0.59 0.02 0.02) = 0.000% HN GLN 83 - HB3 ASP- 89 17.26 +/- 0.69 0.000% * 0.5476% (0.93 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 ASP- 89 17.44 +/- 0.59 0.000% * 0.5238% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3072 (0.97, 5.24, 55.38 ppm): 16 chemical-shift based assignments, quality = 0.581, support = 1.76, residual support = 8.22: T QD1 ILE 38 - HA ARG+ 90 4.22 +/- 0.41 61.598% * 89.1767% (0.59 1.77 8.28) = 99.278% kept T QG1 VAL 40 - HA ARG+ 90 5.03 +/- 0.33 22.529% * 1.3298% (0.77 0.02 0.02) = 0.541% QG2 THR 64 - HA PHE 62 5.57 +/- 0.12 11.707% * 0.6796% (0.39 0.02 7.31) = 0.144% QG2 ILE 85 - HA ARG+ 90 9.42 +/- 0.53 0.545% * 1.6027% (0.93 0.02 0.02) = 0.016% HG3 LYS+ 56 - HA PHE 62 8.05 +/- 1.07 1.833% * 0.2140% (0.12 0.02 0.02) = 0.007% T QG1 VAL 40 - HA PHE 62 9.37 +/- 0.30 0.522% * 0.5551% (0.32 0.02 0.02) = 0.005% QG2 ILE 14 - HA PHE 62 9.02 +/- 0.77 0.727% * 0.2365% (0.14 0.02 0.02) = 0.003% QG2 THR 64 - HA ARG+ 90 12.31 +/- 0.44 0.101% * 1.6278% (0.95 0.02 0.02) = 0.003% QD2 LEU 82 - HA PHE 62 10.75 +/- 0.36 0.226% * 0.1544% (0.09 0.02 0.02) = 0.001% HG3 LYS+ 56 - HA ARG+ 90 13.63 +/- 1.01 0.060% * 0.5126% (0.30 0.02 0.02) = 0.001% HG LEU 76 - HA PHE 62 14.41 +/- 1.10 0.043% * 0.5551% (0.32 0.02 0.02) = 0.000% QD2 LEU 82 - HA ARG+ 90 14.17 +/- 0.44 0.043% * 0.3697% (0.21 0.02 0.02) = 0.000% T QD1 ILE 38 - HA PHE 62 14.57 +/- 0.60 0.036% * 0.4205% (0.24 0.02 0.02) = 0.000% HG LEU 76 - HA ARG+ 90 18.77 +/- 0.78 0.008% * 1.3298% (0.77 0.02 0.02) = 0.000% QG2 ILE 85 - HA PHE 62 16.80 +/- 0.47 0.016% * 0.6691% (0.39 0.02 0.02) = 0.000% QG2 ILE 14 - HA ARG+ 90 19.76 +/- 0.79 0.006% * 0.5665% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3073 (0.96, 2.51, 30.60 ppm): 10 chemical-shift based assignments, quality = 0.331, support = 2.23, residual support = 8.2: QD1 ILE 38 - HB2 ARG+ 90 3.56 +/- 0.59 59.153% * 88.6740% (0.33 2.25 8.28) = 99.063% kept T QG1 VAL 40 - HB2 ARG+ 90 3.78 +/- 0.11 40.425% * 1.2157% (0.52 0.02 0.02) = 0.928% QG2 VAL 52 - HB2 ARG+ 90 8.84 +/- 0.49 0.259% * 0.5762% (0.24 0.02 0.02) = 0.003% QG2 ILE 85 - HB2 ARG+ 90 11.40 +/- 0.52 0.060% * 2.2650% (0.96 0.02 0.02) = 0.003% T QG2 THR 64 - HB2 ARG+ 90 11.30 +/- 0.39 0.059% * 1.8503% (0.78 0.02 0.02) = 0.002% T HG3 LYS+ 56 - HB2 ARG+ 90 13.15 +/- 0.75 0.026% * 1.3082% (0.55 0.02 0.02) = 0.001% T QD2 LEU 82 - HB2 ARG+ 90 15.00 +/- 0.47 0.011% * 1.0360% (0.44 0.02 0.02) = 0.000% HG LEU 76 - HB2 ARG+ 90 19.35 +/- 0.59 0.002% * 1.2157% (0.52 0.02 0.02) = 0.000% QG2 ILE 14 - HB2 ARG+ 90 20.27 +/- 0.79 0.002% * 1.4015% (0.59 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB2 ARG+ 90 17.84 +/- 0.52 0.004% * 0.4573% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3074 (2.50, 1.57, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 123.8: O T HB2 ARG+ 90 - QG ARG+ 90 2.26 +/- 0.06 99.940% * 99.3419% (0.99 6.31 123.83) = 100.000% kept HB3 ASP- 41 - QG ARG+ 90 8.01 +/- 0.78 0.057% * 0.0971% (0.31 0.02 0.02) = 0.000% QB PHE 62 - QG ARG+ 90 12.92 +/- 0.95 0.003% * 0.2905% (0.91 0.02 0.02) = 0.000% HG2 GLU- 68 - QG ARG+ 90 18.99 +/- 0.94 0.000% * 0.1411% (0.44 0.02 0.02) = 0.000% HB3 ASN 75 - QG ARG+ 90 22.71 +/- 0.97 0.000% * 0.1294% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3075 (3.41, 1.57, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.75, residual support = 123.8: O T HD2 ARG+ 90 - QG ARG+ 90 2.37 +/- 0.17 99.742% * 99.2230% (0.99 4.75 123.83) = 100.000% kept T QD ARG+ 53 - QG ARG+ 90 7.57 +/- 1.65 0.241% * 0.1429% (0.34 0.02 0.02) = 0.000% HA ILE 24 - QG ARG+ 90 11.95 +/- 0.85 0.007% * 0.3634% (0.86 0.02 0.02) = 0.000% HB2 TRP 50 - QG ARG+ 90 13.28 +/- 0.72 0.004% * 0.1878% (0.44 0.02 0.02) = 0.000% HB2 TRP 67 - QG ARG+ 90 12.72 +/- 1.32 0.006% * 0.0829% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3076 (3.16, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 4.75, residual support = 123.8: O HD3 ARG+ 90 - QG ARG+ 90 2.35 +/- 0.17 99.875% * 98.8395% (0.72 4.75 123.83) = 100.000% kept HB3 TYR 86 - QG ARG+ 90 7.81 +/- 1.36 0.124% * 0.2357% (0.41 0.02 0.02) = 0.000% HD2 ARG+ 48 - QG ARG+ 90 17.64 +/- 0.66 0.001% * 0.1770% (0.31 0.02 0.02) = 0.000% HB3 SER 18 - QG ARG+ 90 19.00 +/- 1.03 0.000% * 0.2571% (0.44 0.02 0.02) = 0.000% HB2 PHE 13 - QG ARG+ 90 20.04 +/- 1.71 0.000% * 0.1430% (0.25 0.02 0.02) = 0.000% QB HIS 99 - QG ARG+ 90 23.37 +/- 0.85 0.000% * 0.3478% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3077 (3.17, 3.41, 43.81 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 4.0, residual support = 123.8: O HD3 ARG+ 90 - HD2 ARG+ 90 1.75 +/- 0.00 99.968% * 99.0529% (0.91 4.00 123.83) = 100.000% kept HB3 TYR 86 - HD2 ARG+ 90 8.00 +/- 1.40 0.022% * 0.1194% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 90 - QD ARG+ 53 9.39 +/- 1.73 0.008% * 0.0338% (0.06 0.02 0.02) = 0.000% HB3 SER 18 - HD2 ARG+ 90 21.38 +/- 1.30 0.000% * 0.3685% (0.68 0.02 0.02) = 0.000% HB2 ASN 69 - QD ARG+ 53 11.72 +/- 0.94 0.001% * 0.0057% (0.01 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 ARG+ 90 19.45 +/- 1.72 0.000% * 0.0828% (0.15 0.02 0.02) = 0.000% HB3 SER 18 - QD ARG+ 53 16.45 +/- 0.54 0.000% * 0.0252% (0.05 0.02 0.02) = 0.000% HB3 TYR 86 - QD ARG+ 53 14.50 +/- 2.05 0.000% * 0.0082% (0.02 0.02 0.02) = 0.000% HD2 ARG+ 48 - HD2 ARG+ 90 20.65 +/- 1.15 0.000% * 0.0828% (0.15 0.02 0.02) = 0.000% QB HIS 99 - HD2 ARG+ 90 25.95 +/- 1.23 0.000% * 0.2014% (0.37 0.02 0.02) = 0.000% HD2 ARG+ 48 - QD ARG+ 53 15.12 +/- 0.51 0.000% * 0.0057% (0.01 0.02 0.02) = 0.000% QB HIS 99 - QD ARG+ 53 24.09 +/- 0.64 0.000% * 0.0137% (0.03 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 3079 (1.83, 3.41, 43.81 ppm): 18 chemical-shift based assignments, quality = 0.982, support = 5.05, residual support = 123.8: O HB3 ARG+ 90 - HD2 ARG+ 90 3.34 +/- 0.75 80.144% * 97.7504% (0.98 5.05 123.83) = 99.986% kept HG3 PRO 33 - HD2 ARG+ 90 7.71 +/- 0.99 1.621% * 0.2985% (0.76 0.02 0.02) = 0.006% HG3 PRO 33 - QD ARG+ 53 5.49 +/- 0.97 7.836% * 0.0204% (0.05 0.02 0.02) = 0.002% QB MET 54 - HD2 ARG+ 90 8.51 +/- 1.34 0.996% * 0.1466% (0.37 0.02 0.02) = 0.002% HB3 PRO 33 - HD2 ARG+ 90 8.54 +/- 0.82 0.625% * 0.2212% (0.56 0.02 0.02) = 0.002% HB ILE 24 - HD2 ARG+ 90 11.12 +/- 1.12 0.155% * 0.3872% (0.98 0.02 0.02) = 0.001% QB MET 54 - QD ARG+ 53 5.82 +/- 0.59 4.919% * 0.0100% (0.03 0.02 23.01) = 0.001% HB3 PRO 33 - QD ARG+ 53 6.29 +/- 1.03 3.102% * 0.0151% (0.04 0.02 0.02) = 0.001% T HD3 PRO 25 - HD2 ARG+ 90 11.75 +/- 1.15 0.093% * 0.3263% (0.83 0.02 0.02) = 0.000% HB3 ARG+ 90 - QD ARG+ 53 9.43 +/- 1.59 0.313% * 0.0264% (0.07 0.02 0.02) = 0.000% QE MET 10 - HD2 ARG+ 90 15.17 +/- 0.87 0.015% * 0.3872% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 11 - HD2 ARG+ 90 15.74 +/- 1.45 0.017% * 0.2055% (0.52 0.02 0.02) = 0.000% HB ILE 24 - QD ARG+ 53 10.87 +/- 0.71 0.104% * 0.0264% (0.07 0.02 0.02) = 0.000% T HD3 PRO 25 - QD ARG+ 53 13.78 +/- 0.95 0.025% * 0.0223% (0.06 0.02 0.02) = 0.000% QB LYS+ 72 - HD2 ARG+ 90 21.53 +/- 1.17 0.002% * 0.1086% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 11 - QD ARG+ 53 15.65 +/- 0.82 0.012% * 0.0140% (0.04 0.02 0.02) = 0.000% QE MET 10 - QD ARG+ 53 17.53 +/- 0.98 0.006% * 0.0264% (0.07 0.02 0.02) = 0.000% QB LYS+ 72 - QD ARG+ 53 15.08 +/- 0.54 0.014% * 0.0074% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3080 (1.57, 3.41, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 4.75, residual support = 123.8: O T QG ARG+ 90 - HD2 ARG+ 90 2.37 +/- 0.17 99.747% * 98.9479% (0.91 4.75 123.83) = 100.000% kept T QG ARG+ 90 - QD ARG+ 53 7.57 +/- 1.65 0.241% * 0.0285% (0.06 0.02 0.02) = 0.000% HG12 ILE 85 - HD2 ARG+ 90 14.09 +/- 0.92 0.003% * 0.3279% (0.72 0.02 0.02) = 0.000% QB LEU 26 - HD2 ARG+ 90 12.67 +/- 0.55 0.004% * 0.1540% (0.34 0.02 0.02) = 0.000% QG LYS+ 80 - HD2 ARG+ 90 21.62 +/- 1.25 0.000% * 0.2739% (0.60 0.02 0.02) = 0.000% QB LEU 26 - QD ARG+ 53 14.29 +/- 0.73 0.002% * 0.0105% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 72 - HD2 ARG+ 90 24.14 +/- 1.39 0.000% * 0.2024% (0.44 0.02 0.02) = 0.000% HG12 ILE 85 - QD ARG+ 53 17.37 +/- 1.28 0.001% * 0.0224% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 72 - QD ARG+ 53 16.33 +/- 0.76 0.001% * 0.0138% (0.03 0.02 0.02) = 0.000% QG LYS+ 80 - QD ARG+ 53 18.96 +/- 0.68 0.000% * 0.0187% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3082 (8.88, 2.51, 30.60 ppm): 3 chemical-shift based assignments, quality = 0.597, support = 0.0136, residual support = 0.0136: HN PHE 62 - HB2 ARG+ 90 14.63 +/- 0.40 49.958% * 43.2797% (0.88 0.02 0.02) = 67.934% kept HN LEU 63 - HB2 ARG+ 90 14.71 +/- 0.41 48.413% * 19.8397% (0.40 0.02 0.02) = 30.178% HN GLY 79 - HB2 ARG+ 90 25.92 +/- 0.43 1.629% * 36.8806% (0.75 0.02 0.02) = 1.888% Distance limit 5.50 A violated in 20 structures by 9.13 A, eliminated. Peak unassigned. Peak 3083 (9.26, 1.57, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 6.71, residual support = 123.8: HN ARG+ 90 - QG ARG+ 90 3.93 +/- 0.56 99.092% * 99.0895% (0.83 6.71 123.83) = 99.998% kept HN LYS+ 55 - QG ARG+ 90 10.92 +/- 1.08 0.372% * 0.3505% (0.98 0.02 0.02) = 0.001% HN LEU 43 - QG ARG+ 90 10.28 +/- 0.57 0.453% * 0.1585% (0.44 0.02 0.02) = 0.001% HN GLN 83 - QG ARG+ 90 14.60 +/- 0.81 0.055% * 0.3536% (0.99 0.02 0.02) = 0.000% HN GLY 58 - QG ARG+ 90 16.09 +/- 0.83 0.030% * 0.0479% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3084 (6.99, 3.41, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 4.0, residual support = 123.8: O HE ARG+ 90 - HD2 ARG+ 90 2.66 +/- 0.28 99.910% * 99.0780% (0.91 4.00 123.83) = 100.000% kept HE3 TRP 67 - HD2 ARG+ 90 14.53 +/- 1.38 0.007% * 0.4297% (0.79 0.02 0.02) = 0.000% HE ARG+ 90 - QD ARG+ 53 10.70 +/- 1.53 0.037% * 0.0338% (0.06 0.02 0.02) = 0.000% HE3 TRP 67 - QD ARG+ 53 11.07 +/- 0.37 0.023% * 0.0293% (0.05 0.02 0.02) = 0.000% HN PHE 70 - HD2 ARG+ 90 18.27 +/- 1.36 0.001% * 0.2014% (0.37 0.02 0.02) = 0.000% HN PHE 70 - QD ARG+ 53 11.85 +/- 0.50 0.017% * 0.0138% (0.03 0.02 0.02) = 0.000% QD TYR 97 - HD2 ARG+ 90 18.97 +/- 0.76 0.001% * 0.0940% (0.17 0.02 0.02) = 0.000% HZ2 TRP 50 - HD2 ARG+ 90 20.92 +/- 1.20 0.001% * 0.1062% (0.20 0.02 0.02) = 0.000% HZ2 TRP 50 - QD ARG+ 53 15.95 +/- 0.46 0.003% * 0.0073% (0.01 0.02 0.02) = 0.000% QD TYR 97 - QD ARG+ 53 19.86 +/- 0.70 0.001% * 0.0064% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3085 (4.79, 3.92, 29.24 ppm): 3 chemical-shift based assignments, quality = 0.232, support = 0.0152, residual support = 0.0152: HA TRP 50 - HB THR 91 11.97 +/- 0.53 86.477% * 18.9276% (0.31 0.02 0.02) = 75.824% kept HA TYR 81 - HB THR 91 18.97 +/- 0.38 5.531% * 51.2225% (0.83 0.02 0.02) = 13.125% HA THR 64 - HB THR 91 17.83 +/- 0.40 7.992% * 29.8498% (0.48 0.02 0.02) = 11.051% Distance limit 5.50 A violated in 20 structures by 6.47 A, eliminated. Peak unassigned. Peak 3086 (5.36, 3.92, 29.24 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 2.72, residual support = 35.6: O HA THR 91 - HB THR 91 3.04 +/- 0.02 98.890% * 99.2515% (0.91 2.72 35.56) = 99.992% kept HA LEU 42 - HB THR 91 6.56 +/- 0.48 1.110% * 0.7485% (0.94 0.02 5.47) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3087 (2.58, 3.92, 29.24 ppm): 6 chemical-shift based assignments, quality = 0.575, support = 0.0123, residual support = 0.0123: HG3 MET 10 - HB THR 91 14.04 +/- 0.79 48.773% * 23.7925% (0.94 0.02 0.02) = 61.311% kept HD3 PRO 35 - HB THR 91 17.00 +/- 0.26 15.458% * 24.2731% (0.96 0.02 0.02) = 19.825% HG2 MET 1 - HB THR 91 20.48 +/- 2.64 6.848% * 16.2707% (0.64 0.02 0.02) = 5.887% HA VAL 71 - HB THR 91 16.44 +/- 0.52 19.076% * 5.5996% (0.22 0.02 0.02) = 5.644% HB3 ASN 100 - HB THR 91 20.97 +/- 0.66 4.398% * 23.7925% (0.94 0.02 0.02) = 5.528% HB3 PHE 13 - HB THR 91 20.33 +/- 1.22 5.447% * 6.2716% (0.25 0.02 0.02) = 1.805% Distance limit 5.50 A violated in 20 structures by 8.54 A, eliminated. Peak unassigned. Peak 3088 (1.00, 3.92, 29.24 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 3.31, residual support = 35.6: O T QG2 THR 91 - HB THR 91 2.16 +/- 0.01 99.883% * 99.0336% (0.91 3.31 35.56) = 100.000% kept QD1 ILE 38 - HB THR 91 7.65 +/- 0.47 0.056% * 0.3667% (0.56 0.02 0.02) = 0.000% QG1 VAL 40 - HB THR 91 7.53 +/- 0.34 0.059% * 0.2431% (0.37 0.02 0.02) = 0.000% QG2 THR 64 - HB THR 91 13.92 +/- 0.40 0.001% * 0.1134% (0.17 0.02 0.02) = 0.000% HG LEU 76 - HB THR 91 16.84 +/- 0.72 0.000% * 0.2431% (0.37 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 3089 (1.48, 3.92, 29.24 ppm): 7 chemical-shift based assignments, quality = 0.434, support = 0.0135, residual support = 0.0135: HB3 PHE 84 - HB THR 91 9.03 +/- 0.75 73.795% * 14.5787% (0.64 0.02 0.02) = 67.716% kept HG12 ILE 95 - HB THR 91 11.67 +/- 0.27 16.429% * 21.7489% (0.96 0.02 0.02) = 22.490% HG2 ARG+ 48 - HB THR 91 14.38 +/- 0.83 5.024% * 21.7489% (0.96 0.02 0.02) = 6.877% HG3 PRO 25 - HB THR 91 16.04 +/- 0.63 2.507% * 7.6873% (0.34 0.02 0.02) = 1.213% HG3 LYS+ 17 - HB THR 91 19.47 +/- 0.95 0.806% * 21.3183% (0.94 0.02 0.02) = 1.082% HB3 GLU- 23 - HB THR 91 19.09 +/- 0.32 0.866% * 8.4581% (0.37 0.02 0.02) = 0.461% HG3 LYS+ 72 - HB THR 91 20.45 +/- 0.47 0.573% * 4.4599% (0.20 0.02 0.02) = 0.161% Distance limit 5.50 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 3090 (1.62, 1.01, 63.23 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 2.24, residual support = 7.43: HG LEU 43 - QG2 THR 91 3.09 +/- 0.62 99.498% * 98.0213% (0.79 2.24 7.43) = 99.996% kept HB VAL 94 - QG2 THR 91 8.12 +/- 0.62 0.461% * 0.7508% (0.68 0.02 0.02) = 0.004% HB ILE 96 - QG2 THR 91 13.62 +/- 0.43 0.021% * 0.7071% (0.64 0.02 0.02) = 0.000% T HB2 LYS+ 56 - QG2 THR 91 15.86 +/- 0.72 0.010% * 0.3728% (0.34 0.02 0.02) = 0.000% QB PRO 12 - QG2 THR 91 15.36 +/- 0.29 0.010% * 0.1479% (0.13 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3091 (1.51, 1.01, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.495, support = 0.0101, residual support = 0.0101: HG2 GLU- 23 - QG2 THR 91 15.24 +/- 0.25 35.023% * 65.3245% (0.98 0.02 0.02) = 50.382% kept HG3 PRO 25 - QG2 THR 91 13.74 +/- 0.61 64.977% * 34.6755% (0.52 0.02 0.02) = 49.618% Distance limit 5.50 A violated in 20 structures by 9.74 A, eliminated. Peak unassigned. Peak 3092 (2.58, 1.01, 63.23 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 0.0127, residual support = 0.0127: HG3 MET 10 - QG2 THR 91 11.47 +/- 0.78 44.442% * 23.7925% (0.94 0.02 0.02) = 63.296% kept HD3 PRO 35 - QG2 THR 91 15.04 +/- 0.24 8.659% * 24.2731% (0.96 0.02 0.02) = 12.582% HA VAL 71 - QG2 THR 91 12.12 +/- 0.37 31.775% * 5.5996% (0.22 0.02 0.02) = 10.651% HB3 ASN 100 - QG2 THR 91 16.05 +/- 0.39 5.795% * 23.7925% (0.94 0.02 0.02) = 8.253% HG2 MET 1 - QG2 THR 91 18.88 +/- 2.21 2.866% * 16.2707% (0.64 0.02 0.02) = 2.792% HB3 PHE 13 - QG2 THR 91 15.87 +/- 0.97 6.463% * 6.2716% (0.25 0.02 0.02) = 2.426% Distance limit 5.50 A violated in 20 structures by 5.97 A, eliminated. Peak unassigned. Peak 3093 (3.91, 1.01, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 35.6: O T HB THR 91 - QG2 THR 91 2.16 +/- 0.01 99.996% * 98.7075% (0.97 3.31 35.56) = 100.000% kept HA2 GLY 5 - QG2 THR 91 12.87 +/- 1.08 0.003% * 0.5960% (0.97 0.02 0.02) = 0.000% HA1 GLY 27 - QG2 THR 91 16.05 +/- 0.41 0.001% * 0.6027% (0.98 0.02 0.02) = 0.000% HB2 SER 21 - QG2 THR 91 15.31 +/- 0.44 0.001% * 0.0938% (0.15 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 3094 (4.79, 1.01, 63.23 ppm): 3 chemical-shift based assignments, quality = 0.27, support = 0.0177, residual support = 0.0177: HA TRP 50 - QG2 THR 91 8.11 +/- 0.54 93.943% * 18.9276% (0.31 0.02 0.02) = 88.315% kept HA TYR 81 - QG2 THR 91 15.00 +/- 0.27 2.549% * 51.2225% (0.83 0.02 0.02) = 6.485% HA THR 64 - QG2 THR 91 14.06 +/- 0.53 3.508% * 29.8498% (0.48 0.02 0.02) = 5.201% Distance limit 5.50 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 3095 (5.36, 1.01, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 3.31, residual support = 35.5: O T HA THR 91 - QG2 THR 91 2.53 +/- 0.21 93.087% * 99.3851% (0.91 3.31 35.56) = 99.954% kept HA LEU 42 - QG2 THR 91 3.93 +/- 0.31 6.913% * 0.6149% (0.94 0.02 5.47) = 0.046% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 3096 (0.75, 1.01, 63.23 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 1.74, residual support = 7.43: QD1 LEU 43 - QG2 THR 91 2.41 +/- 0.48 99.969% * 98.1184% (0.72 1.74 7.43) = 100.000% kept QG2 VAL 71 - QG2 THR 91 12.08 +/- 0.29 0.010% * 1.5365% (0.98 0.02 0.02) = 0.000% QG1 VAL 61 - QG2 THR 91 10.73 +/- 0.28 0.021% * 0.3451% (0.22 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 3097 (8.48, 3.92, 29.24 ppm): 3 chemical-shift based assignments, quality = 0.561, support = 3.92, residual support = 35.6: O HN THR 91 - HB THR 91 2.83 +/- 0.13 99.982% * 98.9533% (0.56 3.92 35.56) = 100.000% kept HN SER 46 - HB THR 91 12.57 +/- 0.97 0.016% * 0.6126% (0.68 0.02 0.02) = 0.000% HN GLU- 23 - HB THR 91 17.66 +/- 0.39 0.002% * 0.4341% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3098 (6.68, 1.01, 63.23 ppm): 3 chemical-shift based assignments, quality = 0.372, support = 1.17, residual support = 4.6: QE TYR 93 - QG2 THR 91 3.75 +/- 0.45 99.700% * 97.2309% (0.37 1.17 4.60) = 99.994% kept HE22 GLN 8 - QG2 THR 91 10.46 +/- 0.89 0.291% * 1.9913% (0.44 0.02 0.02) = 0.006% HD22 ASN 75 - QG2 THR 91 18.68 +/- 0.94 0.009% * 0.7779% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3099 (6.79, 1.01, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 1.74, residual support = 4.6: QD TYR 93 - QG2 THR 91 3.43 +/- 0.33 99.908% * 98.7129% (0.83 1.74 4.60) = 99.999% kept HH2 TRP 67 - QG2 THR 91 11.25 +/- 0.29 0.092% * 1.2871% (0.94 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3100 (8.49, 1.01, 63.23 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 4.25, residual support = 35.6: HN THR 91 - QG2 THR 91 3.82 +/- 0.13 99.202% * 99.0085% (0.34 4.25 35.56) = 99.995% kept HN SER 46 - QG2 THR 91 8.80 +/- 0.70 0.760% * 0.6120% (0.44 0.02 0.02) = 0.005% HN GLU- 23 - QG2 THR 91 14.22 +/- 0.28 0.039% * 0.3795% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3101 (8.93, 1.01, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 5.24, residual support = 20.8: HN ASP- 41 - QG2 THR 91 4.12 +/- 0.47 99.806% * 99.2960% (0.97 5.24 20.76) = 100.000% kept HN VAL 65 - QG2 THR 91 14.05 +/- 0.61 0.069% * 0.3833% (0.98 0.02 0.02) = 0.000% HN LEU 63 - QG2 THR 91 12.99 +/- 0.37 0.116% * 0.0861% (0.22 0.02 0.02) = 0.000% HN GLU- 16 - QG2 THR 91 19.68 +/- 0.30 0.010% * 0.2346% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3102 (9.28, 1.01, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 3.62, residual support = 7.43: HN LEU 43 - QG2 THR 91 3.80 +/- 0.26 87.668% * 99.0304% (0.91 3.62 7.43) = 99.970% kept HN ARG+ 90 - QG2 THR 91 5.36 +/- 0.17 11.963% * 0.2023% (0.34 0.02 42.77) = 0.028% HN GLN 83 - QG2 THR 91 9.82 +/- 0.34 0.317% * 0.4075% (0.68 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 91 13.25 +/- 0.56 0.052% * 0.3598% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3103 (9.55, 1.01, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.142, support = 1.7, residual support = 2.64: HN TYR 93 - QG2 THR 91 4.60 +/- 0.48 64.620% * 42.3932% (0.25 2.96 4.60) = 57.340% kept HN LEU 42 - QG2 THR 91 5.22 +/- 0.65 35.380% * 57.6068% (0.22 4.51 5.47) = 42.660% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 3104 (5.44, 5.85, 56.17 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 0.0173, residual support = 0.0173: HA THR 51 - HA PHE 92 8.92 +/- 0.31 80.852% * 60.3483% (0.90 0.02 0.02) = 86.534% kept HA MET 54 - HA PHE 92 11.38 +/- 0.39 19.148% * 39.6517% (0.59 0.02 0.02) = 13.466% Distance limit 5.50 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 3105 (9.58, 5.85, 56.17 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 4.04, residual support = 24.2: O HN TYR 93 - HA PHE 92 2.29 +/- 0.05 99.445% * 99.3571% (0.88 4.04 24.18) = 99.998% kept HN LEU 42 - HA PHE 92 6.41 +/- 0.20 0.208% * 0.5062% (0.90 0.02 82.97) = 0.001% HN TYR 86 - HA PHE 92 6.20 +/- 0.82 0.347% * 0.1367% (0.24 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3106 (5.34, 2.80, 42.80 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 4.61, residual support = 83.0: HA LEU 42 - HB3 PHE 92 2.27 +/- 0.38 99.214% * 99.6055% (0.40 4.61 82.97) = 99.997% kept HA THR 91 - HB3 PHE 92 5.33 +/- 0.30 0.786% * 0.3945% (0.37 0.02 8.67) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3107 (7.15, 2.80, 42.80 ppm): 4 chemical-shift based assignments, quality = 0.273, support = 4.0, residual support = 54.9: O QD PHE 92 - HB3 PHE 92 2.44 +/- 0.15 99.948% * 95.4008% (0.27 4.00 54.89) = 99.999% kept HZ2 TRP 67 - HB3 PHE 92 9.71 +/- 0.28 0.028% * 1.4882% (0.85 0.02 0.02) = 0.000% HD1 TRP 50 - HB3 PHE 92 10.48 +/- 0.30 0.017% * 1.4882% (0.85 0.02 0.02) = 0.000% HN PHE 32 - HB3 PHE 92 12.37 +/- 0.44 0.007% * 1.6229% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3108 (9.58, 2.80, 42.80 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 5.86, residual support = 24.2: HN TYR 93 - HB3 PHE 92 3.28 +/- 0.23 82.359% * 99.5561% (0.88 5.86 24.18) = 99.926% kept HN LEU 42 - HB3 PHE 92 4.43 +/- 0.41 17.383% * 0.3495% (0.90 0.02 82.97) = 0.074% HN TYR 86 - HB3 PHE 92 8.78 +/- 0.66 0.258% * 0.0944% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3110 (5.34, 3.07, 42.80 ppm): 2 chemical-shift based assignments, quality = 0.397, support = 5.62, residual support = 83.0: HA LEU 42 - HB2 PHE 92 2.28 +/- 0.67 97.471% * 99.6760% (0.40 5.62 82.97) = 99.992% kept HA THR 91 - HB2 PHE 92 4.39 +/- 0.56 2.529% * 0.3240% (0.36 0.02 8.67) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3111 (7.12, 3.07, 42.80 ppm): 5 chemical-shift based assignments, quality = 0.957, support = 3.51, residual support = 54.9: O QD PHE 92 - HB2 PHE 92 2.65 +/- 0.12 99.900% * 99.0123% (0.96 3.51 54.89) = 100.000% kept QD PHE 28 - HB2 PHE 92 9.95 +/- 1.16 0.055% * 0.3219% (0.55 0.02 0.02) = 0.000% HZ2 TRP 67 - HB2 PHE 92 10.68 +/- 0.66 0.028% * 0.2768% (0.47 0.02 0.02) = 0.000% HN PHE 32 - HB2 PHE 92 11.87 +/- 0.43 0.013% * 0.2134% (0.36 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 PHE 92 14.50 +/- 1.21 0.004% * 0.1755% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3112 (7.16, 5.85, 56.17 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD TYR 45 - HA PHE 92 9.75 +/- 0.31 51.633% * 17.1898% (0.37 0.02 0.02) = 42.467% HN PHE 32 - HA PHE 92 11.26 +/- 0.37 22.061% * 22.2940% (0.48 0.02 0.02) = 23.533% HD1 TRP 50 - HA PHE 92 12.86 +/- 0.25 9.887% * 43.3264% (0.93 0.02 0.02) = 20.496% HZ2 TRP 67 - HA PHE 92 11.81 +/- 0.27 16.418% * 17.1898% (0.37 0.02 0.02) = 13.503% Peak unassigned. Peak 3113 (9.57, 3.07, 42.80 ppm): 2 chemical-shift based assignments, quality = 0.531, support = 2.0, residual support = 45.6: HN LEU 42 - HB2 PHE 92 3.97 +/- 1.02 62.317% * 42.5006% (0.97 3.63 82.97) = 55.003% kept HN TYR 93 - HB2 PHE 92 4.02 +/- 0.58 37.683% * 57.4994% (0.96 4.92 24.18) = 44.997% Distance limit 5.50 A violated in 4 structures by 0.09 A, kept. Peak 3114 (2.11, 2.76, 40.29 ppm): 9 chemical-shift based assignments, quality = 0.601, support = 2.24, residual support = 19.1: HB ILE 85 - HB3 TYR 93 3.32 +/- 0.32 98.180% * 94.6326% (0.60 2.24 19.11) = 99.993% kept QG GLN 8 - HB3 TYR 93 7.35 +/- 0.95 1.492% * 0.2439% (0.17 0.02 0.02) = 0.004% QB MET 10 - HB3 TYR 93 9.52 +/- 0.55 0.218% * 1.2079% (0.86 0.02 0.02) = 0.003% HB2 ASN 74 - HB3 TYR 93 11.33 +/- 0.68 0.077% * 0.7326% (0.52 0.02 0.02) = 0.001% HG2 MET 54 - HB3 TYR 93 13.80 +/- 0.74 0.023% * 0.2149% (0.15 0.02 0.02) = 0.000% HB3 MET 101 - HB3 TYR 93 19.22 +/- 2.19 0.005% * 0.9008% (0.64 0.02 0.02) = 0.000% HB2 MET 1 - HB3 TYR 93 23.46 +/- 2.24 0.001% * 1.1150% (0.79 0.02 0.02) = 0.000% HB3 PRO 37 - HB3 TYR 93 19.72 +/- 0.75 0.003% * 0.5226% (0.37 0.02 0.02) = 0.000% HB2 GLU- 16 - HB3 TYR 93 21.86 +/- 0.64 0.001% * 0.4298% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.89, 2.76, 40.29 ppm): 4 chemical-shift based assignments, quality = 0.153, support = 2.58, residual support = 4.9: QD1 ILE 95 - HB3 TYR 93 2.39 +/- 0.65 97.332% * 90.3300% (0.15 2.59 4.91) = 99.881% kept QD1 ILE 85 - HB3 TYR 93 4.68 +/- 0.66 2.663% * 3.9259% (0.86 0.02 19.11) = 0.119% QD2 LEU 26 - HB3 TYR 93 18.07 +/- 0.79 0.002% * 4.4858% (0.98 0.02 0.02) = 0.000% QD1 LEU 26 - HB3 TYR 93 16.05 +/- 0.50 0.003% * 1.2584% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3116 (5.27, 2.76, 40.29 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 4.8, residual support = 59.9: O T HA TYR 93 - HB3 TYR 93 2.90 +/- 0.06 99.982% * 99.1681% (0.98 4.80 59.88) = 100.000% kept HA VAL 52 - HB3 TYR 93 13.65 +/- 0.32 0.009% * 0.4132% (0.98 0.02 0.02) = 0.000% HA PHE 62 - HB3 TYR 93 16.72 +/- 0.40 0.003% * 0.3027% (0.72 0.02 0.02) = 0.000% HA THR 39 - HB3 TYR 93 15.00 +/- 0.77 0.006% * 0.1159% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3117 (2.11, 2.90, 40.29 ppm): 9 chemical-shift based assignments, quality = 0.601, support = 4.96, residual support = 19.1: HB ILE 85 - HB2 TYR 93 3.19 +/- 0.34 97.994% * 97.5030% (0.60 4.96 19.11) = 99.997% kept QG GLN 8 - HB2 TYR 93 7.21 +/- 1.07 1.748% * 0.1134% (0.17 0.02 0.02) = 0.002% QB MET 10 - HB2 TYR 93 9.52 +/- 0.42 0.169% * 0.5619% (0.86 0.02 0.02) = 0.001% HB2 ASN 74 - HB2 TYR 93 11.48 +/- 0.89 0.060% * 0.3408% (0.52 0.02 0.02) = 0.000% HG2 MET 54 - HB2 TYR 93 13.64 +/- 1.13 0.021% * 0.1000% (0.15 0.02 0.02) = 0.000% HB3 MET 101 - HB2 TYR 93 19.38 +/- 2.34 0.004% * 0.4191% (0.64 0.02 0.02) = 0.000% HB3 PRO 37 - HB2 TYR 93 19.55 +/- 0.97 0.002% * 0.2431% (0.37 0.02 0.02) = 0.000% HB2 MET 1 - HB2 TYR 93 23.28 +/- 2.00 0.001% * 0.5187% (0.79 0.02 0.02) = 0.000% HB2 GLU- 16 - HB2 TYR 93 21.85 +/- 0.57 0.001% * 0.1999% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3118 (0.89, 2.90, 40.29 ppm): 3 chemical-shift based assignments, quality = 0.601, support = 1.25, residual support = 19.1: QD1 ILE 85 - HB2 TYR 93 4.54 +/- 0.24 99.916% * 96.2762% (0.60 1.25 19.11) = 99.999% kept QD1 LEU 26 - HB2 TYR 93 15.93 +/- 0.45 0.056% * 1.3309% (0.52 0.02 0.02) = 0.001% QD2 LEU 26 - HB2 TYR 93 17.95 +/- 0.62 0.028% * 2.3929% (0.94 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3119 (0.21, 5.27, 57.81 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 4.83, residual support = 64.3: QG2 VAL 94 - HA TYR 93 4.33 +/- 0.20 97.926% * 99.6808% (0.18 4.83 64.33) = 99.993% kept QD1 LEU 22 - HA TYR 93 8.50 +/- 0.76 2.074% * 0.3192% (0.14 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3120 (1.62, 5.27, 57.81 ppm): 5 chemical-shift based assignments, quality = 0.435, support = 1.78, residual support = 42.0: HG LEU 43 - HA TYR 93 4.60 +/- 0.96 54.915% * 49.0154% (0.80 3.27 77.30) = 54.358% kept HB VAL 94 - HA TYR 93 4.72 +/- 0.67 44.697% * 50.5645% (0.69 3.94 64.33) = 45.641% HB ILE 96 - HA TYR 93 11.04 +/- 0.34 0.317% * 0.2419% (0.65 0.02 0.02) = 0.002% QB PRO 12 - HA TYR 93 14.64 +/- 0.31 0.061% * 0.0506% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 56 - HA TYR 93 19.92 +/- 0.82 0.011% * 0.1276% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.10 A, kept. Peak 3121 (6.63, 2.76, 40.29 ppm): 2 chemical-shift based assignments, quality = 0.276, support = 2.6, residual support = 59.9: QE TYR 93 - HB3 TYR 93 4.54 +/- 0.04 97.405% * 99.3887% (0.28 2.60 59.88) = 99.984% kept HE22 GLN 8 - HB3 TYR 93 8.49 +/- 0.65 2.595% * 0.6113% (0.22 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3122 (6.79, 2.76, 40.29 ppm): 2 chemical-shift based assignments, quality = 0.982, support = 5.0, residual support = 59.9: O T QD TYR 93 - HB3 TYR 93 2.61 +/- 0.17 99.969% * 99.7078% (0.98 5.00 59.88) = 100.000% kept HH2 TRP 67 - HB3 TYR 93 10.09 +/- 0.36 0.031% * 0.2922% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3123 (8.57, 2.76, 40.29 ppm): 3 chemical-shift based assignments, quality = 0.971, support = 7.42, residual support = 64.3: HN VAL 94 - HB3 TYR 93 4.03 +/- 0.47 94.310% * 99.7321% (0.97 7.42 64.33) = 99.991% kept HN PHE 9 - HB3 TYR 93 6.91 +/- 0.47 5.640% * 0.1552% (0.56 0.02 0.10) = 0.009% HN ASP- 73 - HB3 TYR 93 14.34 +/- 0.56 0.051% * 0.1127% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3124 (9.59, 2.76, 40.29 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 4.62, residual support = 59.9: O HN TYR 93 - HB3 TYR 93 2.86 +/- 0.46 98.052% * 99.2213% (0.64 4.62 59.88) = 99.993% kept HN TYR 86 - HB3 TYR 93 5.68 +/- 0.77 1.822% * 0.3230% (0.48 0.02 0.02) = 0.006% HN LEU 42 - HB3 TYR 93 8.95 +/- 0.36 0.126% * 0.4557% (0.68 0.02 27.04) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3125 (6.79, 2.90, 40.29 ppm): 2 chemical-shift based assignments, quality = 0.982, support = 3.87, residual support = 59.9: O QD TYR 93 - HB2 TYR 93 2.58 +/- 0.18 99.972% * 99.6224% (0.98 3.87 59.88) = 100.000% kept HH2 TRP 67 - HB2 TYR 93 10.14 +/- 0.51 0.028% * 0.3776% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3126 (9.59, 2.90, 40.29 ppm): 4 chemical-shift based assignments, quality = 0.275, support = 2.78, residual support = 19.1: HN ILE 85 - HB2 TYR 93 1.94 +/- 0.24 85.310% * 96.0706% (0.28 2.79 19.11) = 99.816% kept O HN TYR 93 - HB2 TYR 93 2.72 +/- 0.43 14.483% * 1.0188% (0.41 0.02 59.88) = 0.180% HN TYR 86 - HB2 TYR 93 5.45 +/- 0.66 0.196% * 1.7995% (0.72 0.02 0.02) = 0.004% HN LEU 42 - HB2 TYR 93 8.90 +/- 0.33 0.011% * 1.1111% (0.44 0.02 27.04) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3127 (8.58, 5.27, 57.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.85, residual support = 64.3: O HN VAL 94 - HA TYR 93 2.21 +/- 0.01 99.970% * 99.8156% (0.80 6.85 64.33) = 100.000% kept HN PHE 9 - HA TYR 93 8.74 +/- 0.30 0.027% * 0.1124% (0.31 0.02 0.10) = 0.000% HN ASP- 73 - HA TYR 93 12.14 +/- 0.34 0.004% * 0.0721% (0.20 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 3128 (9.30, 5.27, 57.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 5.56, residual support = 77.3: HN LEU 43 - HA TYR 93 2.59 +/- 0.13 100.000% *100.0000% (0.41 5.56 77.30) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3129 (9.59, 5.27, 57.81 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.85, residual support = 59.9: O HN TYR 93 - HA TYR 93 2.94 +/- 0.00 90.117% * 98.8078% (0.41 5.86 59.88) = 99.972% kept HN ILE 85 - HA TYR 93 4.35 +/- 0.16 8.827% * 0.2282% (0.28 0.02 19.11) = 0.023% HN LEU 42 - HA TYR 93 6.50 +/- 0.15 0.779% * 0.3680% (0.45 0.02 27.04) = 0.003% HN TYR 86 - HA TYR 93 7.82 +/- 0.55 0.277% * 0.5960% (0.73 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.57, 2.90, 40.29 ppm): 3 chemical-shift based assignments, quality = 0.971, support = 5.48, residual support = 64.3: HN VAL 94 - HB2 TYR 93 4.15 +/- 0.44 94.132% * 99.6375% (0.97 5.48 64.33) = 99.987% kept HN PHE 9 - HB2 TYR 93 6.82 +/- 0.27 5.811% * 0.2100% (0.56 0.02 0.10) = 0.013% HN ASP- 73 - HB2 TYR 93 14.44 +/- 0.55 0.056% * 0.1525% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3131 (6.46, 1.61, 34.06 ppm): 1 chemical-shift based assignment, quality = 0.338, support = 0.02, residual support = 0.02: HD22 ASN 29 - HB VAL 94 20.21 +/- 1.27 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 14.71 A, eliminated. Peak unassigned. Peak 3132 (6.58, 1.61, 34.06 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.46, residual support = 8.27: QE TYR 45 - HB VAL 94 4.60 +/- 0.18 100.000% *100.0000% (0.97 1.46 8.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3133 (8.58, 1.61, 34.06 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 5.97, residual support = 57.3: O HN VAL 94 - HB VAL 94 2.67 +/- 0.62 99.673% * 99.8141% (0.72 5.97 57.28) = 100.000% kept HN ASP- 73 - HB VAL 94 8.26 +/- 0.48 0.272% * 0.0711% (0.15 0.02 0.02) = 0.000% HN PHE 9 - HB VAL 94 10.68 +/- 0.47 0.055% * 0.1149% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3134 (9.03, 1.61, 34.06 ppm): 2 chemical-shift based assignments, quality = 0.306, support = 5.28, residual support = 67.1: HN ILE 95 - HB VAL 94 4.23 +/- 0.43 99.372% * 99.6225% (0.31 5.28 67.13) = 99.998% kept HN THR 51 - HB VAL 94 10.65 +/- 0.94 0.628% * 0.3775% (0.31 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3135 (8.53, 5.03, 60.30 ppm): 2 chemical-shift based assignments, quality = 0.111, support = 0.0146, residual support = 0.0146: HN PHE 9 - HA VAL 94 8.06 +/- 0.42 81.559% * 38.2252% (0.15 0.02 0.02) = 73.238% kept HN ASP- 73 - HA VAL 94 10.48 +/- 0.49 18.441% * 61.7748% (0.24 0.02 0.02) = 26.762% Distance limit 5.50 A violated in 20 structures by 2.56 A, eliminated. Peak unassigned. Peak 3136 (9.03, 5.03, 60.30 ppm): 2 chemical-shift based assignments, quality = 0.303, support = 5.89, residual support = 67.1: O HN ILE 95 - HA VAL 94 2.19 +/- 0.01 99.997% * 99.6616% (0.30 5.89 67.13) = 100.000% kept HN THR 51 - HA VAL 94 12.28 +/- 0.40 0.003% * 0.3384% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3137 (0.23, 5.03, 60.30 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 4.62, residual support = 57.3: O T QG2 VAL 94 - HA VAL 94 2.06 +/- 0.10 99.897% * 99.5986% (0.88 4.62 57.28) = 100.000% kept QD1 LEU 22 - HA VAL 94 6.72 +/- 0.72 0.103% * 0.4014% (0.82 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3138 (0.23, 1.61, 34.06 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 4.27, residual support = 57.3: O T QG2 VAL 94 - HB VAL 94 2.11 +/- 0.01 99.950% * 99.5657% (0.89 4.27 57.28) = 100.000% kept T QD1 LEU 22 - HB VAL 94 7.78 +/- 0.86 0.050% * 0.4343% (0.83 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3139 (0.61, 0.24, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 3.96, residual support = 46.2: T QD1 LEU 42 - QG2 VAL 94 2.13 +/- 0.33 93.739% * 98.8404% (0.94 3.96 46.25) = 99.969% kept QD1 ILE 96 - QG2 VAL 94 3.59 +/- 0.46 6.025% * 0.4734% (0.89 0.02 0.02) = 0.031% T HB2 LEU 22 - QG2 VAL 94 6.37 +/- 0.31 0.198% * 0.1629% (0.31 0.02 0.02) = 0.000% QG2 ILE 24 - QG2 VAL 94 8.45 +/- 0.36 0.039% * 0.5232% (0.99 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 3140 (1.60, 0.24, 63.23 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 4.27, residual support = 57.3: O T HB VAL 94 - QG2 VAL 94 2.11 +/- 0.01 99.782% * 98.5040% (0.96 4.27 57.28) = 99.999% kept HB ILE 96 - QG2 VAL 94 7.11 +/- 0.37 0.072% * 0.4686% (0.98 0.02 0.02) = 0.000% HG LEU 43 - QG2 VAL 94 7.12 +/- 0.56 0.076% * 0.4287% (0.89 0.02 31.91) = 0.000% QG LYS+ 80 - QG2 VAL 94 7.38 +/- 0.64 0.064% * 0.1965% (0.41 0.02 0.02) = 0.000% QG ARG+ 90 - QG2 VAL 94 11.10 +/- 0.69 0.005% * 0.0738% (0.15 0.02 0.02) = 0.000% QB LEU 26 - QG2 VAL 94 14.82 +/- 0.42 0.001% * 0.3284% (0.69 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 3141 (1.22, 0.24, 63.23 ppm): 6 chemical-shift based assignments, quality = 0.722, support = 4.6, residual support = 46.1: T HB3 LEU 42 - QG2 VAL 94 3.99 +/- 0.45 59.185% * 98.1920% (0.72 4.62 46.25) = 99.688% kept T HB3 LEU 82 - QG2 VAL 94 4.33 +/- 0.69 40.267% * 0.4478% (0.76 0.02 5.38) = 0.309% QG1 VAL 65 - QG2 VAL 94 10.35 +/- 0.15 0.206% * 0.5082% (0.87 0.02 0.02) = 0.002% QE MET 54 - QG2 VAL 94 9.97 +/- 0.33 0.255% * 0.0904% (0.15 0.02 0.02) = 0.000% HG3 GLU- 23 - QG2 VAL 94 12.31 +/- 0.58 0.073% * 0.1808% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 56 - QG2 VAL 94 16.15 +/- 0.42 0.014% * 0.5807% (0.99 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 3142 (2.17, 0.24, 63.23 ppm): 9 chemical-shift based assignments, quality = 0.306, support = 0.995, residual support = 2.72: T HB2 LEU 82 - QG2 VAL 94 3.82 +/- 0.84 62.119% * 33.8088% (0.61 1.97 5.38) = 50.559% kept T HB2 LEU 42 - QG2 VAL 94 4.33 +/- 0.28 31.821% * 64.4514% (0.61 3.75 46.25) = 49.373% HB2 PHE 84 - QG2 VAL 94 5.94 +/- 0.40 4.741% * 0.5232% (0.92 0.02 0.02) = 0.060% QB GLU- 68 - QG2 VAL 94 8.01 +/- 0.17 0.731% * 0.3209% (0.56 0.02 0.02) = 0.006% QG GLU- 77 - QG2 VAL 94 9.25 +/- 0.61 0.333% * 0.0993% (0.17 0.02 0.02) = 0.001% HB2 GLU- 77 - QG2 VAL 94 10.74 +/- 0.41 0.127% * 0.1933% (0.34 0.02 0.02) = 0.001% QG GLU- 6 - QG2 VAL 94 12.22 +/- 0.66 0.061% * 0.2127% (0.37 0.02 0.02) = 0.000% HB2 MET 101 - QG2 VAL 94 12.46 +/- 1.21 0.064% * 0.1576% (0.28 0.02 0.02) = 0.000% HB2 GLU- 59 - QG2 VAL 94 18.96 +/- 0.51 0.004% * 0.2330% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3143 (2.80, 0.24, 63.23 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.72, residual support = 11.9: HB3 PHE 92 - QG2 VAL 94 4.37 +/- 0.24 89.127% * 98.7624% (0.98 3.72 11.86) = 99.976% kept HB2 ASP- 73 - QG2 VAL 94 6.67 +/- 0.56 8.520% * 0.1505% (0.28 0.02 0.02) = 0.015% HB2 TYR 81 - QG2 VAL 94 8.33 +/- 0.39 1.966% * 0.3502% (0.65 0.02 0.02) = 0.008% HB2 PHE 28 - QG2 VAL 94 11.78 +/- 0.53 0.238% * 0.4521% (0.83 0.02 0.02) = 0.001% HB2 TYR 31 - QG2 VAL 94 12.78 +/- 0.88 0.150% * 0.2848% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3144 (3.08, 0.24, 63.23 ppm): 4 chemical-shift based assignments, quality = 0.92, support = 2.23, residual support = 11.8: HB2 PHE 92 - QG2 VAL 94 5.36 +/- 0.38 57.598% * 98.5278% (0.92 2.24 11.86) = 99.852% kept HB3 TRP 67 - QG2 VAL 94 5.79 +/- 0.52 40.073% * 0.1672% (0.17 0.02 4.44) = 0.118% HB2 PHE 9 - QG2 VAL 94 9.44 +/- 0.48 1.918% * 0.7645% (0.80 0.02 0.02) = 0.026% QB PHE 32 - QG2 VAL 94 12.13 +/- 0.43 0.410% * 0.5405% (0.56 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 5 structures by 0.09 A, kept. Peak 3145 (5.02, 0.24, 63.23 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 4.62, residual support = 57.3: O T HA VAL 94 - QG2 VAL 94 2.06 +/- 0.10 99.976% * 99.2921% (0.99 4.62 57.28) = 100.000% kept HA PHE 9 - QG2 VAL 94 9.67 +/- 0.46 0.011% * 0.4101% (0.94 0.02 0.02) = 0.000% HA LEU 63 - QG2 VAL 94 9.26 +/- 0.19 0.013% * 0.2978% (0.69 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 3146 (6.16, 0.24, 63.23 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 0.02, residual support = 0.02: QE PHE 9 - QG2 VAL 94 5.59 +/- 0.47 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 0.26 A, eliminated. Peak unassigned. Peak 3147 (6.50, 0.24, 63.23 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 0.02, residual support = 0.02: HD22 ASN 29 - QG2 VAL 94 15.16 +/- 1.02 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 5.29 A violated in 20 structures by 9.87 A, eliminated. Peak unassigned. Peak 3148 (6.62, 0.24, 63.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3149 (7.00, 0.24, 63.23 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 1.49, residual support = 4.44: HE3 TRP 67 - QG2 VAL 94 3.18 +/- 0.19 97.388% * 97.9122% (0.94 1.49 4.44) = 99.990% kept HN PHE 70 - QG2 VAL 94 6.15 +/- 0.36 2.113% * 0.3092% (0.22 0.02 0.02) = 0.007% HZ2 TRP 50 - QG2 VAL 94 8.12 +/- 0.50 0.424% * 0.4738% (0.34 0.02 0.02) = 0.002% HE ARG+ 90 - QG2 VAL 94 11.61 +/- 0.61 0.047% * 1.0615% (0.76 0.02 0.02) = 0.001% HD2 HIS 99 - QG2 VAL 94 13.29 +/- 1.21 0.028% * 0.2433% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.59, 0.24, 63.23 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 7.1, residual support = 57.3: HN VAL 94 - QG2 VAL 94 3.18 +/- 0.18 100.000% *100.0000% (0.49 7.10 57.28) = 100.000% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 3152 (9.29, 0.24, 63.23 ppm): 3 chemical-shift based assignments, quality = 0.632, support = 4.05, residual support = 20.6: HN LEU 43 - QG2 VAL 94 4.79 +/- 0.28 31.998% * 79.4567% (0.98 6.27 31.91) = 64.662% kept HN GLN 83 - QG2 VAL 94 4.18 +/- 0.28 67.875% * 20.4714% (0.34 4.64 1.82) = 35.338% HN LYS+ 55 - QG2 VAL 94 11.88 +/- 0.19 0.127% * 0.0719% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3153 (9.03, 0.24, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 6.61, residual support = 67.1: HN ILE 95 - QG2 VAL 94 3.72 +/- 0.10 99.296% * 99.6981% (0.31 6.61 67.13) = 99.998% kept HN THR 51 - QG2 VAL 94 8.56 +/- 0.40 0.704% * 0.3019% (0.31 0.02 0.02) = 0.002% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3154 (9.61, 0.24, 63.23 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 0.0183, residual support = 0.562: HN ILE 85 - QG2 VAL 94 6.20 +/- 0.34 93.242% * 43.3726% (0.76 0.02 0.62) = 91.355% kept HN TYR 86 - QG2 VAL 94 9.62 +/- 0.45 6.758% * 56.6274% (1.00 0.02 0.02) = 8.645% Distance limit 5.50 A violated in 18 structures by 0.72 A, eliminated. Peak unassigned. Peak 3155 (1.40, 4.13, 61.01 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB ALA 2 - HA ILE 95 20.76 +/- 1.52 49.559% * 26.5032% (0.56 0.02 0.02) = 41.433% HB3 LYS+ 60 - HA ILE 95 23.17 +/- 0.90 25.453% * 43.2135% (0.91 0.02 0.02) = 34.696% HG13 ILE 38 - HA ILE 95 23.19 +/- 0.62 24.988% * 30.2833% (0.64 0.02 0.02) = 23.870% Peak unassigned. Peak 3156 (1.07, 4.13, 61.01 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 0.0159, residual support = 0.0159: HG13 ILE 85 - HA ILE 95 7.44 +/- 0.63 91.898% * 12.9235% (0.25 0.02 0.02) = 79.588% kept QG1 VAL 52 - HA ILE 95 12.25 +/- 0.16 5.066% * 47.8436% (0.91 0.02 0.02) = 16.241% HG12 ILE 24 - HA ILE 95 14.45 +/- 0.25 1.887% * 23.2363% (0.44 0.02 0.02) = 2.938% HG13 ILE 14 - HA ILE 95 15.81 +/- 0.91 1.150% * 15.9967% (0.31 0.02 0.02) = 1.232% Distance limit 5.50 A violated in 20 structures by 1.94 A, eliminated. Peak unassigned. Peak 3157 (0.85, 4.13, 61.01 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 7.75, residual support = 231.8: T QD1 ILE 95 - HA ILE 95 3.32 +/- 0.10 96.644% * 99.4561% (0.94 7.75 231.77) = 99.997% kept T QD1 ILE 85 - HA ILE 95 6.25 +/- 0.81 3.154% * 0.0604% (0.22 0.02 0.02) = 0.002% QD2 LEU 43 - HA ILE 95 9.51 +/- 0.16 0.178% * 0.2661% (0.97 0.02 0.02) = 0.000% QG2 VAL 40 - HA ILE 95 13.32 +/- 0.58 0.025% * 0.2174% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3158 (0.52, 4.13, 61.01 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 6.31, residual support = 231.8: O T QG2 ILE 95 - HA ILE 95 2.43 +/- 0.07 99.995% * 99.8988% (0.96 6.31 231.77) = 100.000% kept QG2 VAL 7 - HA ILE 95 12.91 +/- 0.73 0.005% * 0.1012% (0.31 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 3159 (0.26, 4.13, 61.01 ppm): 2 chemical-shift based assignments, quality = 0.338, support = 4.87, residual support = 67.1: QG2 VAL 94 - HA ILE 95 5.30 +/- 0.09 97.700% * 99.5072% (0.34 4.87 67.13) = 99.988% kept QD1 LEU 22 - HA ILE 95 10.03 +/- 0.67 2.300% * 0.4928% (0.41 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3160 (1.48, 1.76, 40.80 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 5.0, residual support = 231.8: O HG12 ILE 95 - HB ILE 95 2.68 +/- 0.04 99.747% * 98.8255% (0.97 5.00 231.77) = 100.000% kept HB3 PHE 84 - HB ILE 95 7.41 +/- 0.38 0.241% * 0.1514% (0.37 0.02 0.02) = 0.000% HG3 PRO 25 - HB ILE 95 13.98 +/- 0.52 0.005% * 0.2446% (0.60 0.02 0.02) = 0.000% T HG3 LYS+ 17 - HB ILE 95 15.67 +/- 1.26 0.003% * 0.3997% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 48 - HB ILE 95 16.81 +/- 0.68 0.002% * 0.3082% (0.76 0.02 0.02) = 0.000% HB3 GLU- 23 - HB ILE 95 16.05 +/- 0.44 0.002% * 0.0706% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3161 (1.09, 1.76, 40.80 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 5.0, residual support = 231.8: O T HG13 ILE 95 - HB ILE 95 2.98 +/- 0.02 99.961% * 97.9501% (0.44 5.00 231.77) = 100.000% kept HG12 ILE 24 - HB ILE 95 13.15 +/- 0.38 0.014% * 0.7837% (0.89 0.02 0.02) = 0.000% QG1 VAL 52 - HB ILE 95 12.51 +/- 0.24 0.018% * 0.4254% (0.48 0.02 0.02) = 0.000% T HG13 ILE 14 - HB ILE 95 15.43 +/- 0.95 0.006% * 0.6679% (0.76 0.02 0.02) = 0.000% QG2 ILE 38 - HB ILE 95 18.94 +/- 0.88 0.002% * 0.1729% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3162 (0.85, 1.76, 40.80 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 6.35, residual support = 231.8: O T QD1 ILE 95 - HB ILE 95 2.09 +/- 0.06 97.194% * 99.3373% (0.94 6.35 231.77) = 99.998% kept T QD1 ILE 85 - HB ILE 95 4.07 +/- 0.66 2.796% * 0.0736% (0.22 0.02 0.02) = 0.002% QD2 LEU 43 - HB ILE 95 10.02 +/- 0.32 0.008% * 0.3242% (0.97 0.02 0.02) = 0.000% QG2 VAL 40 - HB ILE 95 13.00 +/- 0.66 0.002% * 0.2649% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3163 (0.52, 1.76, 40.80 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 5.44, residual support = 231.8: O T QG2 ILE 95 - HB ILE 95 2.13 +/- 0.00 99.995% * 99.8826% (0.96 5.44 231.77) = 100.000% kept QG2 VAL 7 - HB ILE 95 11.20 +/- 0.63 0.005% * 0.1174% (0.31 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3164 (0.26, 1.76, 40.80 ppm): 2 chemical-shift based assignments, quality = 0.314, support = 0.0186, residual support = 62.3: QG2 VAL 94 - HB ILE 95 5.89 +/- 0.09 93.979% * 45.3468% (0.34 0.02 67.13) = 92.832% kept QD1 LEU 22 - HB ILE 95 9.42 +/- 0.58 6.021% * 54.6532% (0.41 0.02 0.02) = 7.168% Distance limit 5.50 A violated in 20 structures by 0.39 A, eliminated. Peak unassigned. Peak 3165 (2.25, 1.76, 40.80 ppm): 4 chemical-shift based assignments, quality = 0.681, support = 2.96, residual support = 14.4: HG2 GLN 83 - HB ILE 95 3.31 +/- 0.69 99.144% * 98.2626% (0.68 2.96 14.40) = 99.992% kept HB3 GLN 8 - HB ILE 95 8.09 +/- 0.30 0.833% * 0.9483% (0.97 0.02 0.02) = 0.008% T HB2 PRO 25 - HB ILE 95 16.24 +/- 0.53 0.014% * 0.5478% (0.56 0.02 0.02) = 0.000% HB VAL 40 - HB ILE 95 16.89 +/- 0.82 0.010% * 0.2412% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3166 (1.95, 1.76, 40.80 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 1.5, residual support = 14.4: HB3 GLN 83 - HB ILE 95 2.62 +/- 0.95 99.973% * 96.7526% (0.94 1.50 14.40) = 100.000% kept HB3 GLU- 77 - HB ILE 95 15.52 +/- 0.72 0.014% * 1.1830% (0.86 0.02 0.02) = 0.000% HB3 TYR 31 - HB ILE 95 16.42 +/- 0.77 0.008% * 0.2699% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB ILE 95 19.86 +/- 0.40 0.003% * 0.6638% (0.48 0.02 0.02) = 0.000% HB VAL 65 - HB ILE 95 21.24 +/- 0.28 0.002% * 0.8272% (0.60 0.02 0.02) = 0.000% QG PRO 37 - HB ILE 95 23.11 +/- 0.35 0.001% * 0.3036% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3167 (2.47, 1.76, 40.80 ppm): 2 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 14.4: HB2 GLN 83 - HB ILE 95 3.76 +/- 0.42 99.991% * 99.5014% (0.76 2.96 14.40) = 100.000% kept HG2 GLU- 68 - HB ILE 95 18.18 +/- 0.44 0.009% * 0.4986% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3168 (0.33, 0.53, 59.67 ppm): 4 chemical-shift based assignments, quality = 0.428, support = 0.0107, residual support = 0.0107: QG1 VAL 71 - QG2 ILE 95 9.22 +/- 0.25 49.246% * 28.8387% (0.80 0.02 0.02) = 53.598% kept QD1 LEU 63 - QG2 ILE 95 10.39 +/- 0.19 24.107% * 28.8387% (0.80 0.02 0.02) = 26.237% QD1 ILE 24 - QG2 ILE 95 11.62 +/- 0.28 12.328% * 36.0152% (1.00 0.02 0.02) = 16.756% QG1 VAL 7 - QG2 ILE 95 11.45 +/- 0.61 14.320% * 6.3074% (0.17 0.02 0.02) = 3.409% Distance limit 5.50 A violated in 20 structures by 3.72 A, eliminated. Peak unassigned. Peak 3169 (0.20, 0.53, 59.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3170 (0.85, 0.53, 59.67 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 7.05, residual support = 231.7: T QD1 ILE 95 - QG2 ILE 95 3.11 +/- 0.05 69.649% * 99.4028% (0.94 7.05 231.77) = 99.971% kept T QD1 ILE 85 - QG2 ILE 95 3.88 +/- 0.90 30.240% * 0.0664% (0.22 0.02 0.02) = 0.029% QD2 LEU 43 - QG2 ILE 95 9.40 +/- 0.19 0.093% * 0.2921% (0.98 0.02 0.02) = 0.000% QG2 VAL 40 - QG2 ILE 95 12.38 +/- 0.54 0.018% * 0.2387% (0.80 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.09, 0.53, 59.67 ppm): 5 chemical-shift based assignments, quality = 0.685, support = 5.44, residual support = 231.8: O T HG13 ILE 95 - QG2 ILE 95 2.76 +/- 0.05 99.966% * 98.6297% (0.69 5.44 231.77) = 100.000% kept HG12 ILE 24 - QG2 ILE 95 12.94 +/- 0.33 0.010% * 0.5265% (1.00 0.02 0.02) = 0.000% HG13 ILE 14 - QG2 ILE 95 13.95 +/- 0.83 0.007% * 0.4991% (0.94 0.02 0.02) = 0.000% QG1 VAL 52 - QG2 ILE 95 11.86 +/- 0.14 0.016% * 0.1467% (0.28 0.02 0.02) = 0.000% QG2 ILE 38 - QG2 ILE 95 17.15 +/- 0.81 0.002% * 0.1980% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3172 (1.48, 0.53, 59.67 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 5.44, residual support = 231.8: O T HG12 ILE 95 - QG2 ILE 95 2.18 +/- 0.03 99.956% * 98.9200% (0.98 5.44 231.77) = 100.000% kept HB3 PHE 84 - QG2 ILE 95 8.15 +/- 0.34 0.038% * 0.1392% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 17 - QG2 ILE 95 14.53 +/- 1.05 0.001% * 0.3676% (0.99 0.02 0.02) = 0.000% T HG3 PRO 25 - QG2 ILE 95 13.39 +/- 0.45 0.002% * 0.2249% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 48 - QG2 ILE 95 14.36 +/- 0.61 0.001% * 0.2834% (0.76 0.02 0.02) = 0.000% HB3 GLU- 23 - QG2 ILE 95 15.06 +/- 0.39 0.001% * 0.0649% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3173 (1.75, 0.53, 59.67 ppm): 11 chemical-shift based assignments, quality = 0.866, support = 5.44, residual support = 231.8: O T HB ILE 95 - QG2 ILE 95 2.13 +/- 0.00 99.956% * 97.9802% (0.87 5.44 231.77) = 100.000% kept HG LEU 82 - QG2 ILE 95 7.90 +/- 0.31 0.040% * 0.0924% (0.22 0.02 0.02) = 0.000% HB ILE 14 - QG2 ILE 95 14.41 +/- 0.68 0.001% * 0.2685% (0.65 0.02 0.02) = 0.000% HB3 PRO 25 - QG2 ILE 95 15.51 +/- 0.43 0.001% * 0.2350% (0.56 0.02 0.02) = 0.000% HB2 ARG+ 48 - QG2 ILE 95 13.63 +/- 0.45 0.001% * 0.0924% (0.22 0.02 0.02) = 0.000% HB VAL 61 - QG2 ILE 95 17.60 +/- 0.44 0.000% * 0.4114% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 55 - QG2 ILE 95 20.04 +/- 0.35 0.000% * 0.4142% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG2 ILE 95 17.91 +/- 0.51 0.000% * 0.1706% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 ILE 95 18.58 +/- 0.44 0.000% * 0.1558% (0.37 0.02 0.02) = 0.000% HD2 LYS+ 55 - QG2 ILE 95 21.15 +/- 0.47 0.000% * 0.1154% (0.28 0.02 0.02) = 0.000% HG12 ILE 38 - QG2 ILE 95 19.28 +/- 0.50 0.000% * 0.0640% (0.15 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 3174 (2.48, 0.53, 59.67 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 0.75, residual support = 14.4: HB2 GLN 83 - QG2 ILE 95 4.26 +/- 0.45 99.916% * 95.3829% (0.52 0.75 14.40) = 99.998% kept HG2 GLU- 68 - QG2 ILE 95 16.16 +/- 0.33 0.039% * 3.8712% (0.80 0.02 0.02) = 0.002% HB2 ARG+ 90 - QG2 ILE 95 15.77 +/- 0.16 0.045% * 0.7459% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3175 (3.10, 0.53, 59.67 ppm): 2 chemical-shift based assignments, quality = 0.41, support = 0.0135, residual support = 0.0135: HB2 PHE 9 - QG2 ILE 95 10.61 +/- 0.32 77.179% * 38.2252% (0.61 0.02 0.02) = 67.666% kept HB3 TRP 67 - QG2 ILE 95 13.05 +/- 0.52 22.821% * 61.7748% (0.98 0.02 0.02) = 32.334% Distance limit 5.50 A violated in 20 structures by 5.11 A, eliminated. Peak unassigned. Peak 3177 (1.09, 1.48, 28.59 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 5.0, residual support = 231.8: O T HG13 ILE 95 - HG12 ILE 95 1.75 +/- 0.00 99.957% * 97.6090% (0.45 5.00 231.77) = 100.000% kept HG12 ILE 24 - HG3 PRO 25 6.49 +/- 0.23 0.040% * 0.1118% (0.13 0.02 88.45) = 0.000% QG1 VAL 52 - HG12 ILE 95 13.29 +/- 0.20 0.001% * 0.4239% (0.49 0.02 0.02) = 0.000% HG12 ILE 24 - HG12 ILE 95 14.79 +/- 0.36 0.000% * 0.7810% (0.89 0.02 0.02) = 0.000% HG13 ILE 14 - HG3 PRO 25 12.22 +/- 1.03 0.001% * 0.0952% (0.11 0.02 0.02) = 0.000% HG13 ILE 14 - HG12 ILE 95 17.98 +/- 0.90 0.000% * 0.6655% (0.76 0.02 0.02) = 0.000% QG1 VAL 52 - HG3 PRO 25 12.23 +/- 0.29 0.001% * 0.0607% (0.07 0.02 0.02) = 0.000% QG2 ILE 38 - HG12 ILE 95 18.64 +/- 1.06 0.000% * 0.1723% (0.20 0.02 0.02) = 0.000% T HG13 ILE 95 - HG3 PRO 25 16.18 +/- 0.56 0.000% * 0.0559% (0.06 0.02 0.02) = 0.000% QG2 ILE 38 - HG3 PRO 25 16.64 +/- 0.35 0.000% * 0.0247% (0.03 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3178 (0.85, 1.48, 28.59 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 6.35, residual support = 231.7: O T QD1 ILE 95 - HG12 ILE 95 2.15 +/- 0.01 89.157% * 99.1988% (0.94 6.35 231.77) = 99.991% kept T QD1 ILE 85 - HG12 ILE 95 3.85 +/- 1.17 10.814% * 0.0735% (0.22 0.02 0.02) = 0.009% QD2 LEU 43 - HG12 ILE 95 9.48 +/- 0.28 0.012% * 0.3238% (0.98 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 95 13.42 +/- 0.68 0.002% * 0.2645% (0.80 0.02 0.02) = 0.000% T QD1 ILE 95 - HG3 PRO 25 11.69 +/- 0.50 0.004% * 0.0447% (0.14 0.02 0.02) = 0.000% QG2 VAL 40 - HG3 PRO 25 11.58 +/- 0.55 0.004% * 0.0379% (0.11 0.02 0.02) = 0.000% T QD1 ILE 85 - HG3 PRO 25 11.20 +/- 1.27 0.006% * 0.0105% (0.03 0.02 0.02) = 0.000% QD2 LEU 43 - HG3 PRO 25 14.85 +/- 0.57 0.001% * 0.0463% (0.14 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 3179 (0.52, 1.48, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 5.44, residual support = 231.8: O T QG2 ILE 95 - HG12 ILE 95 2.18 +/- 0.03 99.983% * 99.6725% (0.80 5.44 231.77) = 100.000% kept QG2 VAL 7 - HG12 ILE 95 11.03 +/- 0.70 0.007% * 0.2407% (0.52 0.02 0.02) = 0.000% QG2 VAL 7 - HG3 PRO 25 10.54 +/- 0.60 0.008% * 0.0344% (0.08 0.02 0.02) = 0.000% T QG2 ILE 95 - HG3 PRO 25 13.39 +/- 0.45 0.002% * 0.0524% (0.11 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 3180 (0.26, 1.48, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.27, support = 0.0159, residual support = 53.2: QG2 VAL 94 - HG12 ILE 95 6.89 +/- 0.09 47.153% * 39.6696% (0.34 0.02 67.13) = 79.259% kept QD1 LEU 22 - HG3 PRO 25 6.93 +/- 0.62 47.217% * 6.8424% (0.06 0.02 0.02) = 13.690% QD1 LEU 22 - HG12 ILE 95 11.01 +/- 0.57 3.191% * 47.8108% (0.41 0.02 0.02) = 6.465% QG2 VAL 94 - HG3 PRO 25 11.39 +/- 0.68 2.438% * 5.6773% (0.05 0.02 0.02) = 0.587% Distance limit 5.50 A violated in 20 structures by 1.39 A, eliminated. Peak unassigned. Peak 3181 (0.85, 1.11, 28.59 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 6.35, residual support = 231.8: O T QD1 ILE 95 - HG13 ILE 95 2.15 +/- 0.01 98.622% * 98.8668% (0.94 6.35 231.77) = 99.999% kept T QD1 ILE 85 - HG13 ILE 95 5.06 +/- 1.00 1.322% * 0.0733% (0.22 0.02 0.02) = 0.001% QD2 LEU 43 - HG13 ILE 95 8.60 +/- 0.25 0.025% * 0.3227% (0.98 0.02 0.02) = 0.000% QD1 ILE 95 - HG3 ARG+ 88 12.05 +/- 1.50 0.007% * 0.1519% (0.46 0.02 0.02) = 0.000% QD2 LEU 43 - HG3 ARG+ 88 12.78 +/- 1.76 0.005% * 0.1574% (0.48 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 95 12.76 +/- 0.69 0.002% * 0.2636% (0.80 0.02 0.02) = 0.000% QD1 ILE 85 - HG3 ARG+ 88 10.26 +/- 1.29 0.013% * 0.0358% (0.11 0.02 0.02) = 0.000% QG2 VAL 40 - HG3 ARG+ 88 12.92 +/- 1.12 0.003% * 0.1286% (0.39 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 3182 (0.53, 1.11, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 5.44, residual support = 231.7: O T QG2 ILE 95 - HG13 ILE 95 2.76 +/- 0.05 75.302% * 99.7363% (0.99 5.44 231.77) = 99.991% kept T QG2 VAL 7 - HG3 ARG+ 88 3.56 +/- 0.70 24.679% * 0.0278% (0.08 0.02 36.27) = 0.009% T QG2 VAL 7 - HG13 ILE 95 11.50 +/- 0.76 0.015% * 0.0571% (0.15 0.02 0.02) = 0.000% QG2 ILE 95 - HG3 ARG+ 88 14.87 +/- 1.33 0.003% * 0.1788% (0.48 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 3183 (0.30, 1.11, 28.59 ppm): 6 chemical-shift based assignments, quality = 0.477, support = 2.96, residual support = 36.3: QG1 VAL 7 - HG3 ARG+ 88 4.70 +/- 0.30 97.705% * 97.1194% (0.48 2.96 36.27) = 99.985% kept QG1 VAL 71 - HG13 ILE 95 10.00 +/- 0.36 1.166% * 0.5156% (0.37 0.02 0.02) = 0.006% QG1 VAL 7 - HG13 ILE 95 12.80 +/- 0.82 0.296% * 1.3465% (0.98 0.02 0.02) = 0.004% QD1 LEU 63 - HG13 ILE 95 10.86 +/- 0.30 0.698% * 0.5156% (0.37 0.02 0.02) = 0.004% QD1 LEU 63 - HG3 ARG+ 88 15.13 +/- 1.30 0.110% * 0.2515% (0.18 0.02 0.02) = 0.000% QG1 VAL 71 - HG3 ARG+ 88 19.15 +/- 1.49 0.026% * 0.2515% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3184 (0.52, 0.86, 55.46 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 7.05, residual support = 231.7: T QG2 ILE 95 - QD1 ILE 95 3.11 +/- 0.05 68.896% * 99.8676% (0.96 7.05 231.77) = 99.986% kept T QG2 ILE 95 - QD1 ILE 85 3.88 +/- 0.90 30.067% * 0.0317% (0.11 0.02 0.02) = 0.014% QG2 VAL 7 - QD1 ILE 95 7.99 +/- 0.61 0.272% * 0.0906% (0.31 0.02 0.02) = 0.000% QG2 VAL 7 - QD1 ILE 85 6.95 +/- 0.65 0.765% * 0.0101% (0.03 0.02 3.32) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3185 (0.24, 0.86, 55.46 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 6.78, residual support = 67.1: QG2 VAL 94 - QD1 ILE 95 4.31 +/- 0.12 91.528% * 99.6489% (0.99 6.78 67.13) = 99.988% kept QD1 LEU 22 - QD1 ILE 95 7.61 +/- 0.46 3.265% * 0.2863% (0.96 0.02 0.02) = 0.010% QG2 VAL 94 - QD1 ILE 85 7.26 +/- 0.36 4.105% * 0.0329% (0.11 0.02 0.62) = 0.001% QD1 LEU 22 - QD1 ILE 85 9.18 +/- 0.66 1.102% * 0.0320% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3186 (1.09, 0.86, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 6.35, residual support = 231.8: O T HG13 ILE 95 - QD1 ILE 95 2.15 +/- 0.01 98.642% * 98.1668% (0.45 6.35 231.77) = 99.999% kept T HG13 ILE 95 - QD1 ILE 85 5.06 +/- 1.00 1.323% * 0.0346% (0.05 0.02 0.02) = 0.000% HG12 ILE 24 - QD1 ILE 95 10.36 +/- 0.34 0.008% * 0.6185% (0.89 0.02 0.02) = 0.000% QG1 VAL 52 - QD1 ILE 95 9.48 +/- 0.16 0.014% * 0.3357% (0.49 0.02 0.02) = 0.000% HG13 ILE 14 - QD1 ILE 95 13.84 +/- 0.72 0.001% * 0.5271% (0.76 0.02 0.02) = 0.000% HG12 ILE 24 - QD1 ILE 85 11.38 +/- 0.93 0.005% * 0.0692% (0.10 0.02 0.02) = 0.000% QG2 ILE 38 - QD1 ILE 95 14.13 +/- 0.81 0.001% * 0.1365% (0.20 0.02 0.02) = 0.000% QG1 VAL 52 - QD1 ILE 85 11.74 +/- 0.52 0.004% * 0.0375% (0.05 0.02 0.02) = 0.000% HG13 ILE 14 - QD1 ILE 85 15.37 +/- 1.01 0.001% * 0.0589% (0.09 0.02 0.02) = 0.000% QG2 ILE 38 - QD1 ILE 85 14.36 +/- 0.95 0.001% * 0.0153% (0.02 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3187 (1.48, 0.86, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.978, support = 6.35, residual support = 231.8: O T HG12 ILE 95 - QD1 ILE 95 2.15 +/- 0.01 88.249% * 98.7623% (0.98 6.35 231.77) = 99.995% kept T HG12 ILE 95 - QD1 ILE 85 3.85 +/- 1.17 10.768% * 0.0348% (0.11 0.02 0.02) = 0.004% HB3 PHE 84 - QD1 ILE 95 5.33 +/- 0.29 0.399% * 0.1925% (0.61 0.02 0.02) = 0.001% HB3 PHE 84 - QD1 ILE 85 5.78 +/- 0.99 0.564% * 0.0215% (0.07 0.02 2.96) = 0.000% HG2 ARG+ 48 - QD1 ILE 95 12.50 +/- 0.60 0.003% * 0.3002% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 17 - QD1 ILE 95 13.28 +/- 1.09 0.002% * 0.3063% (0.96 0.02 0.02) = 0.000% T HG3 PRO 25 - QD1 ILE 95 11.69 +/- 0.50 0.004% * 0.1191% (0.37 0.02 0.02) = 0.000% HB3 GLU- 23 - QD1 ILE 95 13.60 +/- 0.34 0.001% * 0.1083% (0.34 0.02 0.02) = 0.000% T HG3 PRO 25 - QD1 ILE 85 11.20 +/- 1.27 0.006% * 0.0133% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 72 - QD1 ILE 95 13.67 +/- 0.27 0.001% * 0.0556% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 17 - QD1 ILE 85 15.51 +/- 1.15 0.001% * 0.0343% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 48 - QD1 ILE 85 15.78 +/- 0.78 0.001% * 0.0336% (0.11 0.02 0.02) = 0.000% HB3 GLU- 23 - QD1 ILE 85 14.78 +/- 0.91 0.001% * 0.0121% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 72 - QD1 ILE 85 17.19 +/- 0.37 0.000% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 3188 (1.48, 1.11, 28.59 ppm): 14 chemical-shift based assignments, quality = 0.978, support = 5.0, residual support = 231.8: O T HG12 ILE 95 - HG13 ILE 95 1.75 +/- 0.00 99.990% * 97.7852% (0.98 5.00 231.77) = 100.000% kept HB3 PHE 84 - HG13 ILE 95 8.70 +/- 0.38 0.007% * 0.2420% (0.61 0.02 0.02) = 0.000% HB3 PHE 84 - HG3 ARG+ 88 12.31 +/- 1.62 0.002% * 0.1181% (0.30 0.02 0.02) = 0.000% HG2 ARG+ 48 - HG13 ILE 95 14.25 +/- 0.69 0.000% * 0.3775% (0.94 0.02 0.02) = 0.000% HG12 ILE 95 - HG3 ARG+ 88 15.76 +/- 1.75 0.000% * 0.1908% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 17 - HG13 ILE 95 16.85 +/- 1.30 0.000% * 0.3851% (0.96 0.02 0.02) = 0.000% T HG3 PRO 25 - HG13 ILE 95 16.18 +/- 0.56 0.000% * 0.1498% (0.37 0.02 0.02) = 0.000% HB3 GLU- 23 - HG13 ILE 95 17.84 +/- 0.39 0.000% * 0.1361% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 72 - HG13 ILE 95 16.00 +/- 0.35 0.000% * 0.0699% (0.17 0.02 0.02) = 0.000% HG3 PRO 25 - HG3 ARG+ 88 16.29 +/- 0.92 0.000% * 0.0731% (0.18 0.02 0.02) = 0.000% T HG2 ARG+ 48 - HG3 ARG+ 88 23.03 +/- 2.21 0.000% * 0.1841% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 17 - HG3 ARG+ 88 24.54 +/- 1.55 0.000% * 0.1879% (0.47 0.02 0.02) = 0.000% HB3 GLU- 23 - HG3 ARG+ 88 22.25 +/- 1.14 0.000% * 0.0664% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 72 - HG3 ARG+ 88 27.99 +/- 1.95 0.000% * 0.0341% (0.09 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 3190 (1.75, 1.11, 28.59 ppm): 22 chemical-shift based assignments, quality = 0.866, support = 5.0, residual support = 231.8: O T HB ILE 95 - HG13 ILE 95 2.98 +/- 0.02 99.867% * 96.5869% (0.87 5.00 231.77) = 100.000% kept HG LEU 82 - HG13 ILE 95 9.90 +/- 0.28 0.075% * 0.0992% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 48 - HG13 ILE 95 13.61 +/- 0.49 0.011% * 0.0992% (0.22 0.02 0.02) = 0.000% HB ILE 95 - HG3 ARG+ 88 16.41 +/- 1.63 0.005% * 0.1885% (0.42 0.02 0.02) = 0.000% T HB ILE 14 - HG13 ILE 95 17.50 +/- 0.77 0.003% * 0.2881% (0.65 0.02 0.02) = 0.000% T HG12 ILE 38 - HG3 ARG+ 88 12.27 +/- 0.58 0.022% * 0.0335% (0.08 0.02 0.02) = 0.000% HB3 PRO 25 - HG3 ARG+ 88 16.34 +/- 0.85 0.004% * 0.1230% (0.28 0.02 0.02) = 0.000% HB VAL 61 - HG13 ILE 95 20.14 +/- 0.58 0.001% * 0.4415% (0.99 0.02 0.02) = 0.000% HB3 PRO 25 - HG13 ILE 95 18.58 +/- 0.49 0.002% * 0.2522% (0.56 0.02 0.02) = 0.000% HB VAL 61 - HG3 ARG+ 88 19.01 +/- 0.86 0.002% * 0.2154% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG13 ILE 95 22.24 +/- 0.37 0.001% * 0.4444% (1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG13 ILE 95 19.62 +/- 0.62 0.001% * 0.1672% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG13 ILE 95 20.02 +/- 0.62 0.001% * 0.1831% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG3 ARG+ 88 22.74 +/- 1.12 0.001% * 0.2168% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG3 ARG+ 88 20.33 +/- 1.32 0.001% * 0.0815% (0.18 0.02 0.02) = 0.000% T HG12 ILE 38 - HG13 ILE 95 20.81 +/- 0.60 0.001% * 0.0687% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 55 - HG13 ILE 95 23.24 +/- 0.64 0.000% * 0.1238% (0.28 0.02 0.02) = 0.000% HG LEU 82 - HG3 ARG+ 88 21.16 +/- 1.59 0.001% * 0.0484% (0.11 0.02 0.02) = 0.000% HB ILE 14 - HG3 ARG+ 88 26.19 +/- 1.53 0.000% * 0.1406% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 55 - HG3 ARG+ 88 22.97 +/- 1.19 0.001% * 0.0604% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 48 - HG3 ARG+ 88 23.92 +/- 2.27 0.001% * 0.0484% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG3 ARG+ 88 28.37 +/- 1.82 0.000% * 0.0893% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3195 (1.75, 0.86, 55.46 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 6.35, residual support = 231.8: O T HB ILE 95 - QD1 ILE 95 2.09 +/- 0.06 97.150% * 98.2933% (0.99 6.35 231.77) = 99.999% kept T HB ILE 95 - QD1 ILE 85 4.07 +/- 0.66 2.795% * 0.0346% (0.11 0.02 0.02) = 0.001% HG LEU 82 - QD1 ILE 95 7.78 +/- 0.19 0.037% * 0.1284% (0.41 0.02 0.02) = 0.000% HB VAL 61 - QD1 ILE 95 15.10 +/- 0.48 0.001% * 0.3014% (0.96 0.02 0.02) = 0.000% HB ILE 14 - QD1 ILE 95 13.96 +/- 0.69 0.001% * 0.1284% (0.41 0.02 0.02) = 0.000% HB3 PRO 25 - QD1 ILE 95 13.60 +/- 0.44 0.001% * 0.1065% (0.34 0.02 0.02) = 0.000% HG LEU 82 - QD1 ILE 85 9.89 +/- 0.36 0.009% * 0.0144% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 53 - QD1 ILE 95 15.32 +/- 0.48 0.001% * 0.1895% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 55 - QD1 ILE 95 17.23 +/- 0.30 0.000% * 0.2955% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 ILE 95 16.35 +/- 0.46 0.000% * 0.2021% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD1 ILE 95 18.12 +/- 0.48 0.000% * 0.1520% (0.49 0.02 0.02) = 0.000% HB3 PRO 25 - QD1 ILE 85 12.89 +/- 1.30 0.002% * 0.0119% (0.04 0.02 0.02) = 0.000% HB VAL 61 - QD1 ILE 85 15.72 +/- 1.22 0.001% * 0.0337% (0.11 0.02 0.02) = 0.000% HB ILE 14 - QD1 ILE 85 15.82 +/- 1.03 0.001% * 0.0144% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 53 - QD1 ILE 85 17.62 +/- 0.83 0.000% * 0.0212% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 55 - QD1 ILE 85 19.01 +/- 0.85 0.000% * 0.0330% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 ILE 85 19.40 +/- 0.65 0.000% * 0.0226% (0.07 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD1 ILE 85 20.01 +/- 0.96 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 3196 (4.12, 0.86, 55.46 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 7.75, residual support = 231.8: T HA ILE 95 - QD1 ILE 95 3.32 +/- 0.10 96.754% * 98.7244% (0.98 7.75 231.77) = 99.999% kept T HA ILE 95 - QD1 ILE 85 6.25 +/- 0.81 3.158% * 0.0285% (0.11 0.02 0.02) = 0.001% HB THR 39 - QD1 ILE 95 14.21 +/- 0.58 0.017% * 0.2549% (0.98 0.02 0.02) = 0.000% QB SER 19 - QD1 ILE 95 15.08 +/- 0.47 0.012% * 0.2401% (0.92 0.02 0.02) = 0.000% HA LEU 26 - QD1 ILE 95 15.61 +/- 0.29 0.009% * 0.2401% (0.92 0.02 0.02) = 0.000% HA GLU- 16 - QD1 ILE 95 17.84 +/- 0.42 0.004% * 0.2600% (1.00 0.02 0.02) = 0.000% HA GLU- 30 - QD1 ILE 95 16.57 +/- 0.42 0.006% * 0.1266% (0.49 0.02 0.02) = 0.000% T HA LEU 26 - QD1 ILE 85 15.25 +/- 1.21 0.012% * 0.0268% (0.10 0.02 0.02) = 0.000% HB THR 39 - QD1 ILE 85 15.31 +/- 0.83 0.011% * 0.0285% (0.11 0.02 0.02) = 0.000% T HA GLU- 30 - QD1 ILE 85 15.68 +/- 1.17 0.010% * 0.0142% (0.05 0.02 0.02) = 0.000% QB SER 19 - QD1 ILE 85 17.59 +/- 0.57 0.005% * 0.0268% (0.10 0.02 0.02) = 0.000% HA GLU- 16 - QD1 ILE 85 20.22 +/- 0.68 0.002% * 0.0291% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3197 (4.13, 1.11, 28.59 ppm): 16 chemical-shift based assignments, quality = 0.978, support = 5.75, residual support = 231.8: O HA ILE 95 - HG13 ILE 95 2.32 +/- 0.07 99.988% * 97.5272% (0.98 5.75 231.77) = 100.000% kept HB THR 39 - HG3 ARG+ 88 13.30 +/- 1.21 0.003% * 0.1410% (0.41 0.02 0.02) = 0.000% HA GLU- 30 - HG3 ARG+ 88 12.53 +/- 0.82 0.005% * 0.0469% (0.14 0.02 0.02) = 0.000% QB SER 19 - HG13 ILE 95 18.39 +/- 0.60 0.000% * 0.3460% (1.00 0.02 0.02) = 0.000% HA LEU 26 - HG3 ARG+ 88 16.63 +/- 0.67 0.001% * 0.1688% (0.49 0.02 0.02) = 0.000% HB THR 39 - HG13 ILE 95 18.62 +/- 0.78 0.000% * 0.2890% (0.83 0.02 0.02) = 0.000% HA ILE 95 - HG3 ARG+ 88 18.47 +/- 1.86 0.001% * 0.1655% (0.48 0.02 0.02) = 0.000% HA LEU 26 - HG13 ILE 95 21.02 +/- 0.33 0.000% * 0.3460% (1.00 0.02 0.02) = 0.000% HA GLU- 16 - HG13 ILE 95 21.81 +/- 0.45 0.000% * 0.3194% (0.92 0.02 0.02) = 0.000% HA SER 19 - HG13 ILE 95 18.83 +/- 0.66 0.000% * 0.0770% (0.22 0.02 0.02) = 0.000% HA PRO 25 - HG13 ILE 95 19.29 +/- 0.42 0.000% * 0.0770% (0.22 0.02 0.02) = 0.000% HA PRO 25 - HG3 ARG+ 88 18.17 +/- 0.80 0.000% * 0.0376% (0.11 0.02 0.02) = 0.000% HA GLU- 30 - HG13 ILE 95 22.31 +/- 0.52 0.000% * 0.0962% (0.28 0.02 0.02) = 0.000% QB SER 19 - HG3 ARG+ 88 26.65 +/- 1.49 0.000% * 0.1688% (0.49 0.02 0.02) = 0.000% HA GLU- 16 - HG3 ARG+ 88 31.12 +/- 1.53 0.000% * 0.1558% (0.45 0.02 0.02) = 0.000% HA SER 19 - HG3 ARG+ 88 29.15 +/- 1.81 0.000% * 0.0376% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3198 (4.13, 1.48, 28.59 ppm): 16 chemical-shift based assignments, quality = 0.959, support = 5.64, residual support = 227.3: O HA ILE 95 - HG12 ILE 95 3.48 +/- 0.06 65.044% * 94.6766% (0.98 5.75 231.77) = 98.080% kept O T HA PRO 25 - HG3 PRO 25 3.88 +/- 0.00 33.793% * 3.5660% (0.03 6.66 112.60) = 1.919% HA LEU 26 - HG3 PRO 25 6.88 +/- 0.01 1.086% * 0.0481% (0.14 0.02 30.28) = 0.001% QB SER 19 - HG12 ILE 95 19.54 +/- 0.58 0.002% * 0.3359% (1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 95 19.08 +/- 0.75 0.002% * 0.2806% (0.83 0.02 0.02) = 0.000% HA GLU- 30 - HG3 PRO 25 11.75 +/- 0.28 0.044% * 0.0134% (0.04 0.02 0.02) = 0.000% HA LEU 26 - HG12 ILE 95 20.95 +/- 0.35 0.001% * 0.3359% (1.00 0.02 0.02) = 0.000% HA ILE 95 - HG3 PRO 25 16.17 +/- 0.55 0.007% * 0.0471% (0.14 0.02 0.02) = 0.000% QB SER 19 - HG3 PRO 25 16.78 +/- 0.43 0.005% * 0.0481% (0.14 0.02 0.02) = 0.000% HA GLU- 16 - HG12 ILE 95 22.90 +/- 0.45 0.001% * 0.3101% (0.92 0.02 0.02) = 0.000% T HA PRO 25 - HG12 ILE 95 19.26 +/- 0.43 0.002% * 0.0748% (0.22 0.02 0.02) = 0.000% HA GLU- 16 - HG3 PRO 25 18.20 +/- 0.61 0.003% * 0.0444% (0.13 0.02 0.02) = 0.000% T HA SER 19 - HG12 ILE 95 20.20 +/- 0.63 0.002% * 0.0748% (0.22 0.02 0.02) = 0.000% HA GLU- 30 - HG12 ILE 95 22.02 +/- 0.54 0.001% * 0.0934% (0.28 0.02 0.02) = 0.000% HB THR 39 - HG3 PRO 25 19.18 +/- 0.54 0.002% * 0.0402% (0.12 0.02 0.02) = 0.000% T HA SER 19 - HG3 PRO 25 18.94 +/- 0.33 0.003% * 0.0107% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3199 (4.12, 0.53, 59.67 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 6.31, residual support = 231.8: O T HA ILE 95 - QG2 ILE 95 2.43 +/- 0.07 99.997% * 98.6254% (0.98 6.31 231.77) = 100.000% kept QB SER 19 - QG2 ILE 95 15.93 +/- 0.49 0.001% * 0.2942% (0.92 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 95 17.87 +/- 0.60 0.001% * 0.3124% (0.98 0.02 0.02) = 0.000% HA LEU 26 - QG2 ILE 95 18.08 +/- 0.34 0.001% * 0.2942% (0.92 0.02 0.02) = 0.000% HA GLU- 16 - QG2 ILE 95 18.33 +/- 0.37 0.001% * 0.3187% (1.00 0.02 0.02) = 0.000% HA GLU- 30 - QG2 ILE 95 19.54 +/- 0.43 0.000% * 0.1551% (0.49 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 3200 (8.23, 4.13, 61.01 ppm): 4 chemical-shift based assignments, quality = 0.681, support = 4.92, residual support = 27.6: O HN ILE 96 - HA ILE 95 2.18 +/- 0.00 99.999% * 99.6283% (0.68 4.92 27.57) = 100.000% kept HN SER 19 - HA ILE 95 17.04 +/- 0.45 0.000% * 0.2010% (0.34 0.02 0.02) = 0.000% HN GLU- 6 - HA ILE 95 18.46 +/- 0.50 0.000% * 0.0798% (0.13 0.02 0.02) = 0.000% HN ASP- 3 - HA ILE 95 24.78 +/- 1.38 0.000% * 0.0909% (0.15 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 3201 (5.05, 1.76, 40.80 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 0.0188, residual support = 0.126: HA LYS+ 80 - HB ILE 95 10.79 +/- 0.26 92.747% * 39.5099% (0.89 0.02 0.13) = 94.156% kept HA1 GLY 66 - HB ILE 95 17.11 +/- 0.40 5.935% * 31.9906% (0.72 0.02 0.02) = 4.879% HA LYS+ 56 - HB ILE 95 21.96 +/- 0.40 1.318% * 28.4995% (0.64 0.02 0.02) = 0.965% Distance limit 5.50 A violated in 20 structures by 5.29 A, eliminated. Peak unassigned. Peak 3202 (6.76, 1.76, 40.80 ppm): 3 chemical-shift based assignments, quality = 0.561, support = 2.25, residual support = 16.2: QE TYR 97 - HB ILE 95 3.85 +/- 0.10 90.222% * 99.1751% (0.56 2.25 16.17) = 99.973% kept QD TYR 93 - HB ILE 95 5.74 +/- 0.58 9.662% * 0.2403% (0.15 0.02 4.91) = 0.026% HN ASN 74 - HB ILE 95 11.73 +/- 0.40 0.117% * 0.5846% (0.37 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3203 (9.01, 1.76, 40.80 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 6.48, residual support = 231.8: O HN ILE 95 - HB ILE 95 2.66 +/- 0.06 99.998% * 99.6924% (0.99 6.48 231.77) = 100.000% kept HN THR 51 - HB ILE 95 16.35 +/- 0.35 0.002% * 0.3076% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3204 (6.76, 0.53, 59.67 ppm): 3 chemical-shift based assignments, quality = 0.565, support = 4.38, residual support = 16.2: QE TYR 97 - QG2 ILE 95 3.31 +/- 0.23 94.817% * 99.5744% (0.56 4.38 16.17) = 99.993% kept QD TYR 93 - QG2 ILE 95 5.54 +/- 0.46 5.051% * 0.1240% (0.15 0.02 4.91) = 0.007% HN ASN 74 - QG2 ILE 95 10.08 +/- 0.34 0.131% * 0.3016% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3205 (6.94, 0.53, 59.67 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.09, residual support = 16.2: T QD TYR 97 - QG2 ILE 95 3.46 +/- 0.23 99.856% * 97.5413% (0.25 1.09 16.17) = 99.996% kept HH2 TRP 50 - QG2 ILE 95 10.58 +/- 0.47 0.144% * 2.4587% (0.34 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3206 (8.23, 0.53, 59.67 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 6.05, residual support = 27.6: HN ILE 96 - QG2 ILE 95 3.06 +/- 0.08 99.984% * 99.6976% (0.69 6.05 27.57) = 100.000% kept HN SER 19 - QG2 ILE 95 15.97 +/- 0.43 0.005% * 0.1636% (0.34 0.02 0.02) = 0.000% HN GLU- 6 - QG2 ILE 95 14.40 +/- 0.50 0.009% * 0.0649% (0.14 0.02 0.02) = 0.000% HN ASP- 3 - QG2 ILE 95 19.89 +/- 1.10 0.001% * 0.0740% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3207 (9.01, 0.53, 59.67 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 6.95, residual support = 231.8: HN ILE 95 - QG2 ILE 95 3.82 +/- 0.05 99.971% * 99.7132% (0.92 6.95 231.77) = 100.000% kept HN THR 51 - QG2 ILE 95 14.83 +/- 0.25 0.029% * 0.2868% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3208 (9.34, 0.53, 59.67 ppm): 2 chemical-shift based assignments, quality = 0.321, support = 0.0106, residual support = 0.0106: HN VAL 61 - QG2 ILE 95 18.32 +/- 0.41 34.171% * 68.5680% (0.61 0.02 0.02) = 53.104% kept HN GLY 66 - QG2 ILE 95 16.41 +/- 0.18 65.829% * 31.4320% (0.28 0.02 0.02) = 46.896% Distance limit 5.50 A violated in 20 structures by 12.82 A, eliminated. Peak unassigned. Peak 3210 (6.63, 1.48, 28.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3211 (9.01, 1.48, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 6.48, residual support = 231.8: HN ILE 95 - HG12 ILE 95 4.51 +/- 0.08 99.788% * 99.6047% (0.92 6.48 231.77) = 100.000% kept HN THR 51 - HG12 ILE 95 16.14 +/- 0.33 0.048% * 0.3073% (0.92 0.02 0.02) = 0.000% HN ILE 95 - HG3 PRO 25 13.38 +/- 0.57 0.153% * 0.0440% (0.13 0.02 0.02) = 0.000% HN THR 51 - HG3 PRO 25 20.67 +/- 0.51 0.011% * 0.0440% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3212 (6.60, 1.11, 28.59 ppm): 2 chemical-shift based assignments, quality = 0.447, support = 1.97, residual support = 18.5: QE TYR 45 - HG13 ILE 95 2.98 +/- 0.51 99.996% * 99.5082% (0.45 1.97 18.48) = 100.000% kept QE TYR 45 - HG3 ARG+ 88 17.58 +/- 2.39 0.004% * 0.4918% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3213 (9.01, 1.11, 28.59 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 6.48, residual support = 231.8: HN ILE 95 - HG13 ILE 95 3.69 +/- 0.11 99.954% * 99.3941% (0.92 6.48 231.77) = 100.000% kept HN THR 51 - HG13 ILE 95 14.74 +/- 0.33 0.025% * 0.3067% (0.92 0.02 0.02) = 0.000% HN ILE 95 - HG3 ARG+ 88 17.16 +/- 1.80 0.017% * 0.1496% (0.45 0.02 0.02) = 0.000% HN THR 51 - HG3 ARG+ 88 20.62 +/- 1.96 0.005% * 0.1496% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3214 (4.76, 0.86, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.0456, support = 4.77, residual support = 141.4: HA ILE 85 - QD1 ILE 85 2.94 +/- 0.89 85.829% * 85.4415% (0.05 4.80 142.26) = 99.389% kept HA ILE 85 - QD1 ILE 95 4.50 +/- 0.33 14.152% * 3.1820% (0.41 0.02 0.02) = 0.610% HA THR 64 - QD1 ILE 95 15.73 +/- 0.18 0.008% * 6.4649% (0.83 0.02 0.02) = 0.001% HA LYS+ 55 - QD1 ILE 95 17.00 +/- 0.32 0.005% * 3.7674% (0.49 0.02 0.02) = 0.000% HA THR 64 - QD1 ILE 85 18.19 +/- 0.66 0.003% * 0.7230% (0.09 0.02 0.02) = 0.000% HA LYS+ 55 - QD1 ILE 85 18.42 +/- 0.93 0.003% * 0.4213% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3215 (5.02, 0.86, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 6.17, residual support = 67.1: HA VAL 94 - QD1 ILE 95 2.97 +/- 0.18 96.644% * 99.2532% (0.92 6.17 67.13) = 99.998% kept HA PHE 9 - QD1 ILE 95 7.81 +/- 0.34 0.310% * 0.3480% (1.00 0.02 0.02) = 0.001% HA PHE 9 - QD1 ILE 85 6.45 +/- 1.20 2.217% * 0.0389% (0.11 0.02 3.23) = 0.001% HA VAL 94 - QD1 ILE 85 6.62 +/- 0.41 0.809% * 0.0360% (0.10 0.02 0.62) = 0.000% HA LEU 63 - QD1 ILE 95 13.12 +/- 0.25 0.014% * 0.2913% (0.83 0.02 0.02) = 0.000% HA LEU 63 - QD1 ILE 85 15.15 +/- 0.82 0.006% * 0.0326% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3216 (6.63, 0.86, 55.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3217 (6.78, 0.86, 55.46 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 2.6, residual support = 4.91: QD TYR 93 - QD1 ILE 95 2.54 +/- 0.57 86.053% * 99.5582% (0.89 2.60 4.91) = 99.985% kept QD TYR 93 - QD1 ILE 85 4.10 +/- 0.80 13.683% * 0.0856% (0.10 0.02 19.11) = 0.014% HH2 TRP 67 - QD1 ILE 95 7.57 +/- 0.20 0.231% * 0.3203% (0.37 0.02 0.02) = 0.001% HH2 TRP 67 - QD1 ILE 85 10.41 +/- 0.39 0.033% * 0.0358% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3218 (7.19, 0.86, 55.46 ppm): 4 chemical-shift based assignments, quality = 0.996, support = 3.85, residual support = 18.5: QD TYR 45 - QD1 ILE 95 3.84 +/- 0.35 94.373% * 99.8279% (1.00 3.85 18.48) = 99.996% kept QD TYR 45 - QD1 ILE 85 6.78 +/- 0.94 5.468% * 0.0579% (0.11 0.02 0.02) = 0.003% T HD1 TRP 50 - QD1 ILE 95 11.63 +/- 0.35 0.132% * 0.1027% (0.20 0.02 0.02) = 0.000% T HD1 TRP 50 - QD1 ILE 85 15.29 +/- 0.47 0.028% * 0.0115% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3219 (7.29, 0.86, 55.46 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD PHE 36 - QD1 ILE 95 13.96 +/- 0.33 10.488% * 65.6774% (0.83 0.02 0.02) = 45.030% HN SER 49 - QD1 ILE 95 11.23 +/- 0.42 38.798% * 12.1322% (0.15 0.02 0.02) = 30.772% HN ILE 14 - QD1 ILE 95 12.45 +/- 0.49 21.048% * 12.1322% (0.15 0.02 0.02) = 16.694% QD PHE 36 - QD1 ILE 85 13.70 +/- 0.88 12.447% * 7.3447% (0.09 0.02 0.02) = 5.977% HN SER 49 - QD1 ILE 85 14.41 +/- 0.71 9.017% * 1.3567% (0.02 0.02 0.02) = 0.800% HN ILE 14 - QD1 ILE 85 14.60 +/- 0.75 8.202% * 1.3567% (0.02 0.02 0.02) = 0.728% Peak unassigned. Peak 3220 (8.24, 0.86, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 5.62, residual support = 27.6: HN ILE 96 - QD1 ILE 95 5.04 +/- 0.07 90.800% * 99.4863% (0.41 5.62 27.57) = 99.996% kept HN ILE 96 - QD1 ILE 85 7.65 +/- 0.74 8.814% * 0.0396% (0.05 0.02 0.02) = 0.004% HN SER 19 - QD1 ILE 95 15.09 +/- 0.43 0.129% * 0.1328% (0.15 0.02 0.02) = 0.000% HN ASP- 3 - QD1 ILE 95 17.44 +/- 1.13 0.058% * 0.2936% (0.34 0.02 0.02) = 0.000% HN ASP- 3 - QD1 ILE 85 15.14 +/- 1.31 0.149% * 0.0328% (0.04 0.02 0.02) = 0.000% HN SER 19 - QD1 ILE 85 17.80 +/- 0.62 0.049% * 0.0149% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3221 (8.99, 0.86, 55.46 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 8.62, residual support = 231.8: HN ILE 95 - QD1 ILE 95 2.58 +/- 0.15 99.106% * 99.7169% (0.61 8.62 231.77) = 100.000% kept HN ILE 95 - QD1 ILE 85 5.75 +/- 0.37 0.881% * 0.0259% (0.07 0.02 0.02) = 0.000% HN THR 51 - QD1 ILE 95 12.00 +/- 0.30 0.010% * 0.2314% (0.61 0.02 0.02) = 0.000% HN THR 51 - QD1 ILE 85 15.20 +/- 0.49 0.003% * 0.0259% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3222 (9.24, 0.86, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.277, support = 1.81, residual support = 14.4: HN GLN 83 - QD1 ILE 95 3.77 +/- 0.17 92.920% * 90.0567% (0.28 1.81 14.40) = 99.987% kept HN GLN 83 - QD1 ILE 85 5.89 +/- 0.28 6.810% * 0.1110% (0.03 0.02 7.08) = 0.009% HN ARG+ 90 - QD1 ILE 95 11.60 +/- 0.27 0.112% * 2.1652% (0.61 0.02 0.02) = 0.003% HN ARG+ 90 - QD1 ILE 85 11.81 +/- 0.75 0.109% * 0.2421% (0.07 0.02 0.02) = 0.000% HN LYS+ 55 - QD1 ILE 95 15.38 +/- 0.29 0.021% * 1.2177% (0.34 0.02 0.02) = 0.000% HN ARG+ 57 - QD1 ILE 95 18.80 +/- 0.42 0.006% * 2.1652% (0.61 0.02 0.02) = 0.000% HN GLY 58 - QD1 ILE 95 21.84 +/- 0.34 0.002% * 3.2953% (0.92 0.02 0.02) = 0.000% HN LYS+ 55 - QD1 ILE 85 17.01 +/- 0.90 0.012% * 0.1362% (0.04 0.02 0.02) = 0.000% HN ARG+ 57 - QD1 ILE 85 19.74 +/- 1.13 0.005% * 0.2421% (0.07 0.02 0.02) = 0.000% HN GLY 58 - QD1 ILE 85 22.55 +/- 1.10 0.002% * 0.3685% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3223 (0.78, 1.61, 39.60 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 5.27, residual support = 97.2: O T QG2 ILE 96 - HB ILE 96 2.09 +/- 0.01 99.963% * 98.9723% (0.86 5.27 97.23) = 100.000% kept HB2 LEU 76 - HB ILE 96 8.61 +/- 0.41 0.022% * 0.2802% (0.64 0.02 15.90) = 0.000% QG2 VAL 71 - HB ILE 96 9.28 +/- 0.37 0.014% * 0.1204% (0.28 0.02 0.02) = 0.000% HG LEU 22 - HB ILE 96 13.99 +/- 1.31 0.001% * 0.2627% (0.60 0.02 0.02) = 0.000% QG2 VAL 61 - HB ILE 96 19.71 +/- 0.39 0.000% * 0.2975% (0.68 0.02 0.02) = 0.000% HG13 ILE 24 - HB ILE 96 16.49 +/- 0.49 0.000% * 0.0668% (0.15 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 3224 (0.61, 1.61, 39.60 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 4.3, residual support = 97.2: O T QD1 ILE 96 - HB ILE 96 2.97 +/- 0.39 99.896% * 98.8888% (0.97 4.30 97.23) = 100.000% kept QD1 LEU 42 - HB ILE 96 9.79 +/- 0.53 0.089% * 0.4680% (0.99 0.02 0.02) = 0.000% QG2 ILE 24 - HB ILE 96 15.70 +/- 0.44 0.006% * 0.4330% (0.91 0.02 0.02) = 0.000% HB2 LEU 22 - HB ILE 96 14.13 +/- 0.65 0.010% * 0.2103% (0.44 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 3225 (0.71, 1.61, 39.60 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.25, residual support = 97.2: O T QG1 ILE 96 - HB ILE 96 2.22 +/- 0.12 99.996% * 99.6027% (0.89 4.25 97.23) = 100.000% kept T QD1 LEU 43 - HB ILE 96 12.60 +/- 0.70 0.003% * 0.0806% (0.15 0.02 0.02) = 0.000% QG1 VAL 61 - HB ILE 96 17.25 +/- 0.41 0.000% * 0.3167% (0.60 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 3226 (0.42, 1.61, 39.60 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 2.25, residual support = 15.9: QD2 LEU 76 - HB ILE 96 4.34 +/- 0.39 90.574% * 99.4530% (0.97 2.25 15.90) = 99.943% kept T QD1 LEU 76 - HB ILE 96 6.33 +/- 0.44 9.426% * 0.5470% (0.60 0.02 15.90) = 0.057% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3228 (0.61, 0.79, 59.99 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 4.63, residual support = 97.2: T QD1 ILE 96 - QG2 ILE 96 2.44 +/- 0.37 99.895% * 98.9663% (0.98 4.63 97.23) = 100.000% kept QD1 LEU 42 - QG2 ILE 96 8.34 +/- 0.35 0.084% * 0.4354% (1.00 0.02 0.02) = 0.000% T HB2 LEU 22 - QG2 ILE 96 11.00 +/- 0.49 0.015% * 0.1956% (0.45 0.02 0.02) = 0.000% QG2 ILE 24 - QG2 ILE 96 12.74 +/- 0.46 0.006% * 0.4028% (0.92 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3229 (0.42, 0.79, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 2.24, residual support = 15.9: T QD2 LEU 76 - QG2 ILE 96 2.87 +/- 0.28 96.208% * 99.4506% (0.98 2.24 15.90) = 99.978% kept T QD1 LEU 76 - QG2 ILE 96 4.94 +/- 0.29 3.792% * 0.5494% (0.61 0.02 15.90) = 0.022% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 3230 (0.42, 0.62, 56.11 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 3.69, residual support = 15.9: T QD2 LEU 76 - QD1 ILE 96 1.67 +/- 0.08 95.295% * 99.6659% (0.98 3.69 15.90) = 99.983% kept T QD1 LEU 76 - QD1 ILE 96 2.88 +/- 0.32 4.705% * 0.3341% (0.61 0.02 15.90) = 0.017% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3231 (0.78, 0.62, 56.11 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.63, residual support = 97.2: T QG2 ILE 96 - QD1 ILE 96 2.44 +/- 0.37 98.149% * 98.7479% (0.99 4.63 97.23) = 99.993% kept HB2 LEU 76 - QD1 ILE 96 4.96 +/- 0.32 1.762% * 0.3735% (0.87 0.02 15.90) = 0.007% HG LEU 22 - QD1 ILE 96 9.01 +/- 0.94 0.072% * 0.3596% (0.83 0.02 0.02) = 0.000% T HG13 ILE 24 - QD1 ILE 96 11.21 +/- 0.42 0.013% * 0.1329% (0.31 0.02 0.02) = 0.000% QG2 VAL 61 - QD1 ILE 96 14.21 +/- 0.30 0.003% * 0.3861% (0.89 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3232 (0.95, 0.62, 56.11 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 3.5: QD2 LEU 82 - QD1 ILE 96 2.61 +/- 0.16 99.771% * 95.9403% (1.00 2.00 3.50) = 99.998% kept QG2 VAL 52 - QD1 ILE 96 8.31 +/- 0.29 0.104% * 0.8857% (0.92 0.02 0.02) = 0.001% QG2 ILE 14 - QD1 ILE 96 10.05 +/- 0.41 0.033% * 0.9260% (0.96 0.02 0.02) = 0.000% QG2 ILE 85 - QD1 ILE 96 9.03 +/- 0.55 0.064% * 0.3273% (0.34 0.02 0.02) = 0.000% HB3 ARG+ 48 - QD1 ILE 96 11.14 +/- 0.87 0.022% * 0.8323% (0.87 0.02 0.02) = 0.000% QG2 THR 64 - QD1 ILE 96 13.32 +/- 0.19 0.006% * 0.1480% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 56 - QD1 ILE 96 18.81 +/- 1.06 0.001% * 0.9405% (0.98 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 3233 (1.27, 0.62, 56.11 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 3.5: QD1 LEU 82 - QD1 ILE 96 4.84 +/- 0.14 98.911% * 94.6165% (1.00 0.75 3.50) = 99.980% kept HB3 LEU 63 - QD1 ILE 96 11.11 +/- 0.29 0.687% * 2.1075% (0.83 0.02 0.02) = 0.015% QG2 THR 51 - QD1 ILE 96 12.33 +/- 0.39 0.376% * 0.9469% (0.37 0.02 0.02) = 0.004% HD2 LYS+ 56 - QD1 ILE 96 19.19 +/- 0.85 0.027% * 2.3291% (0.92 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3234 (1.42, 0.62, 56.11 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 2.25, residual support = 13.4: T HB3 ASN 74 - QD1 ILE 96 3.10 +/- 0.38 99.739% * 97.7318% (0.72 2.25 13.41) = 99.999% kept HB2 LEU 63 - QD1 ILE 96 11.00 +/- 0.26 0.064% * 0.7739% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 72 - QD1 ILE 96 9.25 +/- 0.23 0.191% * 0.1846% (0.15 0.02 0.02) = 0.000% HG13 ILE 38 - QD1 ILE 96 20.36 +/- 0.76 0.002% * 1.0729% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 60 - QD1 ILE 96 17.83 +/- 0.82 0.004% * 0.2368% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3235 (1.60, 0.62, 56.11 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 4.29, residual support = 97.0: O T HB ILE 96 - QD1 ILE 96 2.97 +/- 0.39 60.741% * 98.3269% (0.89 4.30 97.23) = 99.745% kept HB VAL 94 - QD1 ILE 96 3.90 +/- 1.02 25.547% * 0.4421% (0.87 0.02 0.02) = 0.189% QG LYS+ 80 - QD1 ILE 96 4.25 +/- 0.80 13.663% * 0.2886% (0.56 0.02 5.85) = 0.066% HG LEU 43 - QD1 ILE 96 10.35 +/- 0.74 0.042% * 0.3895% (0.76 0.02 0.02) = 0.000% QB LEU 26 - QD1 ILE 96 17.25 +/- 0.45 0.002% * 0.4258% (0.83 0.02 0.02) = 0.000% QG ARG+ 90 - QD1 ILE 96 14.78 +/- 0.71 0.005% * 0.1271% (0.25 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3236 (2.13, 0.62, 56.11 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 2.25, residual support = 13.4: T HB2 ASN 74 - QD1 ILE 96 3.05 +/- 0.31 88.349% * 96.3917% (0.96 2.25 13.41) = 99.961% kept HB2 LEU 82 - QD1 ILE 96 4.72 +/- 0.60 10.146% * 0.2214% (0.25 0.02 3.50) = 0.026% HB3 MET 101 - QD1 ILE 96 8.84 +/- 1.45 0.844% * 0.7962% (0.89 0.02 0.02) = 0.008% QB MET 10 - QD1 ILE 96 7.55 +/- 0.47 0.469% * 0.6099% (0.69 0.02 0.02) = 0.003% HB ILE 85 - QD1 ILE 96 9.13 +/- 0.77 0.151% * 0.8196% (0.92 0.02 0.02) = 0.001% QG GLN 8 - QD1 ILE 96 11.31 +/- 0.60 0.040% * 0.7962% (0.89 0.02 0.02) = 0.000% HB2 GLU- 59 - QD1 ILE 96 21.50 +/- 0.55 0.001% * 0.3650% (0.41 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 3237 (3.74, 0.62, 56.11 ppm): 2 chemical-shift based assignments, quality = 0.71, support = 0.0186, residual support = 0.0186: HA2 GLY 47 - QD1 ILE 96 12.65 +/- 0.91 93.118% * 50.0000% (0.76 0.02 0.02) = 93.118% kept HD2 PRO 35 - QD1 ILE 96 19.75 +/- 0.38 6.882% * 50.0000% (0.76 0.02 0.02) = 6.882% Distance limit 5.50 A violated in 20 structures by 7.15 A, eliminated. Peak unassigned. Peak 3238 (4.47, 0.62, 56.11 ppm): 8 chemical-shift based assignments, quality = 0.958, support = 2.24, residual support = 13.3: HA ASN 74 - QD1 ILE 96 5.08 +/- 0.20 65.178% * 95.3497% (0.96 2.25 13.41) = 99.516% kept HA ASN 100 - QD1 ILE 96 5.76 +/- 0.75 33.785% * 0.8705% (0.99 0.02 0.02) = 0.471% HA ASN 69 - QD1 ILE 96 10.66 +/- 0.26 0.797% * 0.8608% (0.98 0.02 0.02) = 0.011% HA VAL 7 - QD1 ILE 96 14.70 +/- 0.60 0.121% * 0.5327% (0.61 0.02 0.02) = 0.001% HA VAL 61 - QD1 ILE 96 16.97 +/- 0.36 0.049% * 0.7618% (0.87 0.02 0.02) = 0.001% HA LYS+ 60 - QD1 ILE 96 18.02 +/- 0.52 0.034% * 0.7336% (0.83 0.02 0.02) = 0.000% HA TYR 31 - QD1 ILE 96 18.33 +/- 0.67 0.032% * 0.4972% (0.56 0.02 0.02) = 0.000% HA MET 1 - QD1 ILE 96 25.41 +/- 1.69 0.005% * 0.3937% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3239 (4.64, 0.62, 56.11 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 4.3, residual support = 97.2: HA ILE 96 - QD1 ILE 96 2.32 +/- 0.54 99.567% * 97.7375% (0.37 4.30 97.23) = 99.995% kept HA GLU- 77 - QD1 ILE 96 7.66 +/- 0.57 0.432% * 1.1451% (0.94 0.02 0.02) = 0.005% HA ASP- 3 - QD1 ILE 96 21.94 +/- 1.44 0.000% * 1.1174% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3240 (0.42, 0.72, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 2.25, residual support = 15.9: QD2 LEU 76 - QG1 ILE 96 2.42 +/- 0.41 95.826% * 99.4530% (0.97 2.25 15.90) = 99.976% kept QD1 LEU 76 - QG1 ILE 96 4.15 +/- 0.42 4.174% * 0.5470% (0.60 0.02 15.90) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3241 (0.61, 0.72, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 3.97, residual support = 97.2: O QD1 ILE 96 - QG1 ILE 96 1.91 +/- 0.01 99.962% * 98.7962% (0.97 3.97 97.23) = 100.000% kept QD1 LEU 42 - QG1 ILE 96 7.30 +/- 0.37 0.034% * 0.5070% (0.99 0.02 0.02) = 0.000% HB2 LEU 22 - QG1 ILE 96 11.04 +/- 0.84 0.003% * 0.2278% (0.44 0.02 0.02) = 0.000% QG2 ILE 24 - QG1 ILE 96 13.09 +/- 0.60 0.001% * 0.4690% (0.91 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 3242 (0.95, 0.72, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 3.5: QD2 LEU 82 - QG1 ILE 96 3.91 +/- 0.88 98.517% * 89.8607% (0.99 0.75 3.50) = 99.971% kept T QG2 VAL 52 - QG1 ILE 96 9.88 +/- 0.23 0.555% * 2.2121% (0.91 0.02 0.02) = 0.014% QG2 ILE 14 - QG1 ILE 96 11.45 +/- 0.72 0.207% * 2.3126% (0.96 0.02 0.02) = 0.005% HB3 ARG+ 48 - QG1 ILE 96 11.95 +/- 0.68 0.208% * 2.0786% (0.86 0.02 0.02) = 0.005% QG2 ILE 85 - QG1 ILE 96 10.32 +/- 0.21 0.470% * 0.8174% (0.34 0.02 0.02) = 0.004% QG2 THR 64 - QG1 ILE 96 15.34 +/- 0.42 0.039% * 0.3697% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 56 - QG1 ILE 96 21.58 +/- 1.31 0.005% * 2.3489% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3243 (1.60, 0.72, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.25, residual support = 97.2: O T HB ILE 96 - QG1 ILE 96 2.22 +/- 0.12 96.788% * 98.6590% (0.99 4.25 97.23) = 99.992% kept HB VAL 94 - QG1 ILE 96 5.24 +/- 0.78 0.938% * 0.4608% (0.98 0.02 0.02) = 0.005% QG LYS+ 80 - QG1 ILE 96 4.47 +/- 0.48 2.269% * 0.1586% (0.34 0.02 5.85) = 0.004% T HG LEU 43 - QG1 ILE 96 11.83 +/- 0.43 0.005% * 0.4397% (0.94 0.02 0.02) = 0.000% QB LEU 26 - QG1 ILE 96 19.77 +/- 0.78 0.000% * 0.2820% (0.60 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3244 (4.64, 0.72, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.372, support = 4.31, residual support = 97.2: O HA ILE 96 - QG1 ILE 96 3.01 +/- 0.44 99.770% * 97.7426% (0.37 4.31 97.23) = 99.997% kept HA GLU- 77 - QG1 ILE 96 8.43 +/- 0.57 0.230% * 1.1425% (0.94 0.02 0.02) = 0.003% HA ASP- 3 - QG1 ILE 96 24.58 +/- 1.53 0.000% * 1.1149% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3245 (1.60, 0.79, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.27, residual support = 97.2: O T HB ILE 96 - QG2 ILE 96 2.09 +/- 0.01 83.464% * 98.9144% (1.00 5.27 97.23) = 99.974% kept T QG LYS+ 80 - QG2 ILE 96 2.80 +/- 0.28 16.459% * 0.1284% (0.34 0.02 5.85) = 0.026% HB VAL 94 - QG2 ILE 96 7.02 +/- 0.79 0.075% * 0.3730% (0.99 0.02 0.02) = 0.000% HG LEU 43 - QG2 ILE 96 13.33 +/- 0.44 0.001% * 0.3560% (0.94 0.02 0.02) = 0.000% QB LEU 26 - QG2 ILE 96 18.70 +/- 0.45 0.000% * 0.2283% (0.61 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3246 (2.98, 0.79, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.41, support = 3.99, residual support = 16.1: HB2 TYR 97 - QG2 ILE 96 4.36 +/- 0.07 96.560% * 96.3016% (0.41 3.99 16.06) = 99.960% kept QE LYS+ 72 - QG2 ILE 96 8.45 +/- 0.34 1.886% * 1.1504% (0.98 0.02 0.02) = 0.023% QE LYS+ 11 - QG2 ILE 96 9.42 +/- 1.01 1.245% * 1.1710% (1.00 0.02 0.02) = 0.016% QE LYS+ 20 - QG2 ILE 96 14.26 +/- 0.73 0.084% * 0.6175% (0.52 0.02 0.02) = 0.001% HD3 ARG+ 48 - QG2 ILE 96 13.83 +/- 0.37 0.096% * 0.2613% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - QG2 ILE 96 13.35 +/- 0.40 0.120% * 0.2055% (0.17 0.02 0.02) = 0.000% HD3 ARG+ 88 - QG2 ILE 96 20.67 +/- 1.32 0.009% * 0.2926% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3247 (4.66, 0.79, 59.99 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 5.31, residual support = 97.2: O HA ILE 96 - QG2 ILE 96 2.21 +/- 0.18 99.925% * 99.3758% (0.98 5.31 97.23) = 100.000% kept HA GLU- 77 - QG2 ILE 96 7.40 +/- 0.28 0.075% * 0.2621% (0.69 0.02 0.02) = 0.000% HA ASP- 3 - QG2 ILE 96 23.87 +/- 1.22 0.000% * 0.2771% (0.72 0.02 0.02) = 0.000% HA PRO 37 - QG2 ILE 96 22.67 +/- 0.33 0.000% * 0.0850% (0.22 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 3248 (5.07, 0.79, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 2.06, residual support = 5.85: HA LYS+ 80 - QG2 ILE 96 4.33 +/- 0.32 99.922% * 97.9428% (0.92 2.06 5.85) = 99.999% kept HA1 GLY 66 - QG2 ILE 96 14.70 +/- 0.27 0.069% * 1.0286% (1.00 0.02 0.02) = 0.001% HA LYS+ 56 - QG2 ILE 96 20.34 +/- 0.43 0.010% * 1.0286% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3249 (8.24, 0.79, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.447, support = 5.84, residual support = 97.2: HN ILE 96 - QG2 ILE 96 3.73 +/- 0.06 99.908% * 99.6315% (0.45 5.84 97.23) = 100.000% kept HN SER 19 - QG2 ILE 96 12.07 +/- 0.48 0.091% * 0.1334% (0.17 0.02 0.02) = 0.000% HN ASP- 3 - QG2 ILE 96 24.47 +/- 1.33 0.001% * 0.2351% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3250 (8.24, 1.61, 39.60 ppm): 3 chemical-shift based assignments, quality = 0.444, support = 5.51, residual support = 97.2: O HN ILE 96 - HB ILE 96 2.61 +/- 0.20 99.998% * 99.6102% (0.44 5.51 97.23) = 100.000% kept HN SER 19 - HB ILE 96 16.04 +/- 0.60 0.002% * 0.1411% (0.17 0.02 0.02) = 0.000% HN ASP- 3 - HB ILE 96 28.89 +/- 1.48 0.000% * 0.2487% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3251 (5.49, 0.62, 56.11 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 0.02, residual support = 0.02: HA TYR 86 - QD1 ILE 96 11.98 +/- 0.79 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.48 A, eliminated. Peak unassigned. Peak 3252 (6.47, 0.62, 56.11 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 0.02, residual support = 0.02: HD22 ASN 29 - QD1 ILE 96 18.52 +/- 0.98 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.02 A, eliminated. Peak unassigned. Peak 3253 (6.62, 0.62, 56.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3254 (7.13, 0.62, 56.11 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 0.0161, residual support = 0.0161: HZ2 TRP 67 - QD1 ILE 96 6.44 +/- 0.31 80.152% * 23.3801% (0.69 0.02 0.02) = 80.501% kept QD PHE 92 - QD1 ILE 96 8.96 +/- 0.51 11.968% * 33.3628% (0.98 0.02 0.02) = 17.153% HD1 TRP 50 - QD1 ILE 96 10.20 +/- 0.44 5.446% * 5.2517% (0.15 0.02 0.02) = 1.229% QD PHE 28 - QD1 ILE 96 12.82 +/- 0.39 1.332% * 12.7744% (0.37 0.02 0.02) = 0.731% HD22 ASN 69 - QD1 ILE 96 13.71 +/- 0.55 0.919% * 5.9609% (0.17 0.02 0.02) = 0.235% HN PHE 32 - QD1 ILE 96 17.85 +/- 0.50 0.183% * 19.2701% (0.56 0.02 0.02) = 0.152% Distance limit 5.50 A violated in 19 structures by 0.94 A, eliminated. Peak unassigned. Peak 3255 (8.25, 0.62, 56.11 ppm): 2 chemical-shift based assignments, quality = 0.197, support = 5.21, residual support = 97.2: HN ILE 96 - QD1 ILE 96 2.40 +/- 0.47 100.000% * 98.8369% (0.20 5.21 97.23) = 100.000% kept HN ASP- 3 - QD1 ILE 96 22.58 +/- 1.41 0.000% * 1.1631% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3256 (9.37, 0.62, 56.11 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 0.0174, residual support = 0.0174: HN GLY 66 - QD1 ILE 96 12.30 +/- 0.20 84.255% * 55.4779% (1.00 0.02 0.02) = 86.959% kept HN VAL 61 - QD1 ILE 96 16.32 +/- 0.48 15.745% * 44.5221% (0.80 0.02 0.02) = 13.041% Distance limit 5.50 A violated in 20 structures by 6.80 A, eliminated. Peak unassigned. Peak 3257 (8.24, 0.72, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.444, support = 5.17, residual support = 97.2: HN ILE 96 - QG1 ILE 96 2.33 +/- 0.51 99.988% * 99.5847% (0.44 5.17 97.23) = 100.000% kept HN SER 19 - QG1 ILE 96 12.71 +/- 0.78 0.012% * 0.1503% (0.17 0.02 0.02) = 0.000% HN ASP- 3 - QG1 ILE 96 25.29 +/- 1.43 0.000% * 0.2650% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3258 (6.97, 3.01, 41.24 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.83, residual support = 46.1: O QD TYR 97 - HB2 TYR 97 2.34 +/- 0.02 99.996% * 98.3517% (0.77 3.83 46.07) = 100.000% kept HN PHE 70 - HB2 TYR 97 17.33 +/- 0.39 0.001% * 0.6291% (0.95 0.02 0.02) = 0.000% HH2 TRP 50 - HB2 TYR 97 16.75 +/- 0.50 0.001% * 0.4408% (0.66 0.02 0.02) = 0.000% HE3 TRP 67 - HB2 TYR 97 13.75 +/- 0.35 0.002% * 0.1124% (0.17 0.02 0.02) = 0.000% HE ARG+ 90 - HB2 TYR 97 20.43 +/- 0.49 0.000% * 0.4660% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3259 (4.01, 4.42, 45.10 ppm): 7 chemical-shift based assignments, quality = 0.555, support = 1.27, residual support = 6.43: O T HA2 GLY 98 - HA1 GLY 98 1.75 +/- 0.00 100.000% * 89.9722% (0.55 1.27 6.43) = 100.000% kept HB2 SER 46 - HA1 GLY 98 17.73 +/- 0.86 0.000% * 2.4563% (0.96 0.02 0.02) = 0.000% HA LYS+ 72 - HA1 GLY 98 17.99 +/- 0.26 0.000% * 0.8548% (0.33 0.02 0.02) = 0.000% HA SER 15 - HA1 GLY 98 18.45 +/- 0.60 0.000% * 0.6967% (0.27 0.02 0.02) = 0.000% HA2 GLY 66 - HA1 GLY 98 24.99 +/- 0.34 0.000% * 1.9151% (0.75 0.02 0.02) = 0.000% HA1 GLY 5 - HA1 GLY 98 26.13 +/- 1.20 0.000% * 1.6211% (0.63 0.02 0.02) = 0.000% HA1 GLY 58 - HA1 GLY 98 35.00 +/- 0.71 0.000% * 2.4837% (0.97 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 3260 (4.41, 4.03, 45.10 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 1.27, residual support = 6.43: O T HA1 GLY 98 - HA2 GLY 98 1.75 +/- 0.00 100.000% * 97.1345% (0.83 1.27 6.43) = 100.000% kept HA TRP 67 - HA2 GLY 98 19.81 +/- 0.41 0.000% * 1.3316% (0.72 0.02 0.02) = 0.000% HA GLU- 6 - HA2 GLY 98 24.23 +/- 0.42 0.000% * 0.6255% (0.34 0.02 0.02) = 0.000% HB THR 64 - HA2 GLY 98 27.81 +/- 0.35 0.000% * 0.6255% (0.34 0.02 0.02) = 0.000% HA ASN 29 - HA2 GLY 98 26.08 +/- 0.71 0.000% * 0.2829% (0.15 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 3261 (8.69, 4.03, 45.10 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 1.95, residual support = 6.43: O HN GLY 98 - HA2 GLY 98 2.77 +/- 0.07 99.950% * 98.5978% (0.98 1.95 6.43) = 100.000% kept HN ASP- 78 - HA2 GLY 98 13.72 +/- 0.53 0.007% * 0.9157% (0.89 0.02 0.02) = 0.000% HN LEU 82 - HA2 GLY 98 10.20 +/- 0.41 0.042% * 0.1382% (0.13 0.02 0.02) = 0.000% HN LYS+ 56 - HA2 GLY 98 30.24 +/- 0.49 0.000% * 0.3483% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3262 (9.45, 4.03, 45.10 ppm): 1 chemical-shift based assignment, quality = 0.306, support = 0.02, residual support = 0.02: HN LYS+ 11 - HA2 GLY 98 12.31 +/- 0.47 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 3263 (9.44, 4.42, 45.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3265 (7.50, 2.59, 38.76 ppm): 4 chemical-shift based assignments, quality = 0.169, support = 2.0, residual support = 5.27: HN LEU 76 - HB3 ASN 100 4.33 +/- 0.24 99.994% * 89.7382% (0.17 2.00 5.27) = 100.000% kept HN LYS+ 60 - HB3 ASN 100 27.71 +/- 0.74 0.002% * 4.4448% (0.84 0.02 0.02) = 0.000% HN THR 39 - HB3 ASN 100 26.66 +/- 0.51 0.002% * 3.5198% (0.66 0.02 0.02) = 0.000% HN TYR 31 - HB3 ASN 100 26.06 +/- 0.67 0.002% * 2.2973% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3266 (7.50, 2.73, 38.76 ppm): 4 chemical-shift based assignments, quality = 0.169, support = 0.75, residual support = 5.27: HN LEU 76 - HB2 ASN 100 4.73 +/- 0.23 99.991% * 76.6318% (0.17 0.75 5.27) = 99.999% kept HN THR 39 - HB2 ASN 100 27.02 +/- 0.75 0.003% * 8.0152% (0.66 0.02 0.02) = 0.000% HN LYS+ 60 - HB2 ASN 100 28.16 +/- 0.59 0.002% * 10.1216% (0.84 0.02 0.02) = 0.000% HN TYR 31 - HB2 ASN 100 26.49 +/- 0.94 0.004% * 5.2314% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3269 (9.19, 0.41, 24.06 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 0.02, residual support = 0.02: HN TYR 81 - QD2 LEU 76 5.54 +/- 0.38 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 12 structures by 0.19 A, eliminated. Peak unassigned. Peak 3270 (9.72, 3.52, 66.95 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 4.52, residual support = 27.4: HN TRP 50 - QB SER 49 2.35 +/- 0.04 100.000% *100.0000% (0.64 4.52 27.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3271 (9.72, 5.69, 56.55 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 3.55, residual support = 27.4: O HN TRP 50 - HA SER 49 2.55 +/- 0.02 100.000% *100.0000% (0.63 3.55 27.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3272 (4.01, 4.01, 23.42 ppm): 1 diagonal assignment: * HB2 SER 46 - HB2 SER 46 (1.00) kept Peak 3273 (3.79, 3.79, 23.42 ppm): 1 diagonal assignment: * HB3 SER 46 - HB3 SER 46 (1.00) kept Peak 3274 (4.01, 3.79, 23.42 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 6.0: O T HB2 SER 46 - HB3 SER 46 1.75 +/- 0.00 99.999% * 93.1430% (1.00 1.00 6.00) = 100.000% kept HA LYS+ 72 - HB3 SER 46 13.07 +/- 0.75 0.001% * 0.8352% (0.45 0.02 0.02) = 0.000% HA2 GLY 66 - HB3 SER 46 14.45 +/- 0.48 0.000% * 1.2051% (0.65 0.02 0.02) = 0.000% HA2 GLY 98 - HB3 SER 46 18.39 +/- 0.94 0.000% * 0.8352% (0.45 0.02 0.02) = 0.000% HA SER 15 - HB3 SER 46 19.98 +/- 1.18 0.000% * 0.6992% (0.38 0.02 0.02) = 0.000% HA1 GLY 5 - HB3 SER 46 25.47 +/- 1.36 0.000% * 1.4237% (0.76 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 SER 46 33.83 +/- 0.58 0.000% * 1.8587% (1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3275 (3.80, 4.01, 23.42 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 1.0, residual support = 6.0: O T HB3 SER 46 - HB2 SER 46 1.75 +/- 0.00 100.000% * 98.5964% (0.96 1.00 6.00) = 100.000% kept HB3 SER 21 - HB2 SER 46 22.08 +/- 0.83 0.000% * 1.4036% (0.69 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 3276 (4.59, 4.01, 23.42 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 0.02, residual support = 0.02: HA1 GLY 79 - HB2 SER 46 21.27 +/- 0.95 100.000% *100.0000% (0.94 0.02 0.02) = 100.000% kept Distance limit 5.33 A violated in 20 structures by 15.94 A, eliminated. Peak unassigned. Peak 3277 (4.59, 3.79, 23.42 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HA1 GLY 79 - HB3 SER 46 21.59 +/- 0.92 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 16.09 A, eliminated. Peak unassigned. Peak 3278 (4.79, 3.79, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.203, support = 0.0182, residual support = 1.37: HA TRP 50 - HB3 SER 46 9.27 +/- 0.65 97.016% * 14.3145% (0.22 0.02 1.50) = 91.238% kept HA TYR 81 - HB3 SER 46 17.81 +/- 0.69 2.211% * 46.6882% (0.73 0.02 0.02) = 6.782% HA THR 64 - HB3 SER 46 20.87 +/- 0.40 0.773% * 38.9973% (0.61 0.02 0.02) = 1.980% Distance limit 5.50 A violated in 20 structures by 3.77 A, eliminated. Peak unassigned. Peak 3279 (4.79, 4.01, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.243, support = 0.0175, residual support = 1.31: HA TRP 50 - HB2 SER 46 10.25 +/- 0.85 94.928% * 17.3243% (0.28 0.02 1.50) = 87.552% kept HA TYR 81 - HB2 SER 46 17.70 +/- 0.92 3.948% * 49.8934% (0.80 0.02 0.02) = 10.486% HA THR 64 - HB2 SER 46 21.57 +/- 0.90 1.124% * 32.7823% (0.52 0.02 0.02) = 1.962% Distance limit 5.50 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 3280 (8.48, 4.01, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.486, support = 1.0, residual support = 6.0: O HN SER 46 - HB2 SER 46 3.40 +/- 0.38 99.991% * 97.2665% (0.49 1.00 6.00) = 100.000% kept HN THR 91 - HB2 SER 46 17.20 +/- 1.21 0.007% * 1.5000% (0.37 0.02 0.02) = 0.000% HN GLU- 23 - HB2 SER 46 21.46 +/- 0.87 0.002% * 1.2335% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3281 (8.48, 3.79, 23.42 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.0, residual support = 6.0: O HN SER 46 - HB3 SER 46 3.03 +/- 0.42 99.993% * 97.2665% (0.49 1.00 6.00) = 100.000% kept HN THR 91 - HB3 SER 46 16.47 +/- 0.82 0.006% * 1.5000% (0.38 0.02 0.02) = 0.000% HN GLU- 23 - HB3 SER 46 21.08 +/- 0.55 0.001% * 1.2335% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3282 (8.07, 4.01, 23.42 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 1.22, residual support = 2.45: HN ARG+ 48 - HB2 SER 46 4.15 +/- 0.50 99.971% * 95.0706% (0.80 1.22 2.45) = 100.000% kept HN ASP- 89 - HB2 SER 46 19.84 +/- 1.43 0.011% * 1.6200% (0.83 0.02 0.02) = 0.000% HN MET 54 - HB2 SER 46 20.82 +/- 1.01 0.008% * 1.9011% (0.98 0.02 0.02) = 0.000% HN LEU 22 - HB2 SER 46 20.18 +/- 0.93 0.010% * 1.4083% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3283 (2.02, 1.84, 27.30 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 5.61, residual support = 99.4: O HG2 PRO 33 - HG3 PRO 33 1.75 +/- 0.00 99.663% * 98.3506% (0.99 5.61 99.42) = 99.999% kept HG3 MET 54 - HG3 PRO 33 5.13 +/- 0.64 0.264% * 0.2953% (0.84 0.02 35.29) = 0.001% HB2 ARG+ 53 - HG3 PRO 33 6.25 +/- 0.74 0.063% * 0.3466% (0.98 0.02 0.02) = 0.000% HB ILE 38 - HG3 PRO 33 8.82 +/- 0.42 0.006% * 0.2568% (0.73 0.02 10.37) = 0.000% HB VAL 52 - HG3 PRO 33 10.02 +/- 0.98 0.004% * 0.3264% (0.92 0.02 0.02) = 0.000% HB3 MET 1 - HG3 PRO 33 18.63 +/- 2.70 0.000% * 0.2002% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG3 PRO 33 15.56 +/- 0.81 0.000% * 0.0787% (0.22 0.02 0.02) = 0.000% QG PRO 12 - HG3 PRO 33 17.43 +/- 0.63 0.000% * 0.1454% (0.41 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.96, 1.84, 27.30 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.94, residual support = 18.4: T QG1 VAL 40 - HG3 PRO 33 2.95 +/- 0.19 93.291% * 93.1988% (0.45 2.94 18.44) = 99.931% kept HG3 LYS+ 56 - HG3 PRO 33 5.31 +/- 0.82 4.671% * 0.9135% (0.65 0.02 20.37) = 0.049% QG2 THR 64 - HG3 PRO 33 5.96 +/- 0.35 1.495% * 1.0254% (0.73 0.02 0.02) = 0.018% QD1 ILE 38 - HG3 PRO 33 7.51 +/- 0.49 0.370% * 0.3926% (0.28 0.02 10.37) = 0.002% QG2 VAL 52 - HG3 PRO 33 8.73 +/- 0.45 0.155% * 0.4358% (0.31 0.02 0.02) = 0.001% QG2 ILE 85 - HG3 PRO 33 15.43 +/- 0.66 0.005% * 1.3358% (0.95 0.02 0.02) = 0.000% QD2 LEU 82 - HG3 PRO 33 14.61 +/- 0.43 0.007% * 0.7429% (0.53 0.02 0.02) = 0.000% QG2 ILE 14 - HG3 PRO 33 16.53 +/- 0.73 0.003% * 0.9700% (0.69 0.02 0.02) = 0.000% HG LEU 76 - HG3 PRO 33 18.94 +/- 1.03 0.001% * 0.6331% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 48 - HG3 PRO 33 21.32 +/- 0.54 0.001% * 0.3521% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3285 (1.19, 1.84, 27.30 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 6.89, residual support = 35.3: T QE MET 54 - HG3 PRO 33 2.01 +/- 0.20 99.136% * 98.8809% (0.99 6.89 35.29) = 99.999% kept HD3 LYS+ 56 - HG3 PRO 33 5.22 +/- 0.98 0.776% * 0.0805% (0.28 0.02 20.37) = 0.001% QG2 THR 39 - HG3 PRO 33 7.97 +/- 0.16 0.030% * 0.2102% (0.73 0.02 7.09) = 0.000% HB3 LYS+ 56 - HG3 PRO 33 7.49 +/- 0.51 0.047% * 0.0447% (0.15 0.02 20.37) = 0.000% HB3 LEU 42 - HG3 PRO 33 10.84 +/- 0.61 0.005% * 0.1756% (0.61 0.02 0.02) = 0.000% QG1 VAL 65 - HG3 PRO 33 11.15 +/- 0.43 0.004% * 0.1298% (0.45 0.02 0.02) = 0.000% HG3 GLU- 23 - HG3 PRO 33 13.20 +/- 0.42 0.001% * 0.2794% (0.97 0.02 0.02) = 0.000% QG2 THR 4 - HG3 PRO 33 17.21 +/- 2.06 0.000% * 0.1989% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.33, 1.84, 27.30 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.69, residual support = 99.4: O T HB2 PRO 33 - HG3 PRO 33 2.31 +/- 0.00 99.787% * 99.8017% (0.76 5.69 99.42) = 100.000% kept QG PRO 35 - HG3 PRO 33 6.45 +/- 0.10 0.210% * 0.1275% (0.28 0.02 29.18) = 0.000% QG GLU- 59 - HG3 PRO 33 13.41 +/- 0.43 0.003% * 0.0708% (0.15 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 3289 (2.33, 2.02, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 6.86, residual support = 99.4: O HB2 PRO 33 - HG2 PRO 33 2.96 +/- 0.00 97.168% * 99.6145% (0.76 6.86 99.42) = 99.997% kept T QG PRO 35 - HG2 PRO 33 5.35 +/- 0.10 2.798% * 0.1056% (0.28 0.02 29.18) = 0.003% QG GLU- 59 - HG2 PRO 33 12.09 +/- 0.48 0.022% * 0.0586% (0.15 0.02 0.02) = 0.000% QG GLU- 59 - QG PRO 12 14.93 +/- 1.39 0.007% * 0.0285% (0.08 0.02 0.02) = 0.000% T QG PRO 35 - QG PRO 12 16.22 +/- 0.71 0.004% * 0.0514% (0.14 0.02 0.02) = 0.000% HB2 PRO 33 - QG PRO 12 19.37 +/- 0.62 0.001% * 0.1413% (0.37 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 3290 (3.07, 2.02, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.71, residual support = 89.0: QB PHE 32 - HG2 PRO 33 3.66 +/- 0.05 99.352% * 98.7342% (0.87 4.71 89.03) = 99.999% kept HB2 PHE 9 - QG PRO 12 9.00 +/- 0.29 0.464% * 0.1145% (0.24 0.02 0.02) = 0.001% HB2 PHE 92 - HG2 PRO 33 11.68 +/- 0.46 0.097% * 0.4789% (0.99 0.02 0.02) = 0.000% HB2 PHE 9 - HG2 PRO 33 14.02 +/- 0.37 0.032% * 0.2352% (0.49 0.02 0.02) = 0.000% HB2 PHE 92 - QG PRO 12 14.63 +/- 1.14 0.029% * 0.2331% (0.48 0.02 0.02) = 0.000% QB PHE 32 - QG PRO 12 14.57 +/- 0.63 0.026% * 0.2040% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3291 (4.74, 1.84, 27.30 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 2.31, residual support = 4.28: HA LYS+ 55 - HG3 PRO 33 4.69 +/- 0.19 61.918% * 98.0116% (0.99 2.31 4.29) = 99.798% kept HA ARG+ 53 - HG3 PRO 33 5.42 +/- 0.28 27.319% * 0.2919% (0.34 0.02 0.02) = 0.131% HA ALA 34 - HG3 PRO 33 6.37 +/- 0.06 9.963% * 0.4166% (0.49 0.02 8.72) = 0.068% HA THR 64 - HG3 PRO 33 9.91 +/- 0.33 0.702% * 0.1321% (0.15 0.02 0.02) = 0.002% HA ILE 85 - HG3 PRO 33 16.14 +/- 0.87 0.039% * 0.8559% (1.00 0.02 0.02) = 0.001% HA LYS+ 20 - HG3 PRO 33 15.01 +/- 0.39 0.058% * 0.2919% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3292 (5.20, 1.84, 27.30 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.54, residual support = 89.0: HA PHE 32 - HG3 PRO 33 4.68 +/- 0.04 100.000% *100.0000% (0.90 5.54 89.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3293 (2.36, 2.36, 26.98 ppm): 1 diagonal assignment: * QG PRO 35 - QG PRO 35 (1.00) kept Peak 3294 (2.03, 2.36, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 0.0187, residual support = 27.3: T HG2 PRO 33 - QG PRO 35 5.35 +/- 0.10 89.805% * 15.5298% (0.73 0.02 29.18) = 93.725% kept HB ILE 38 - QG PRO 35 10.37 +/- 0.45 1.746% * 21.1972% (0.99 0.02 0.02) = 2.487% HG3 MET 54 - QG PRO 35 8.64 +/- 0.41 5.251% * 6.6009% (0.31 0.02 0.02) = 2.329% HB2 ARG+ 53 - QG PRO 35 11.84 +/- 0.66 0.817% * 11.2519% (0.53 0.02 0.02) = 0.618% HB3 MET 1 - QG PRO 35 12.46 +/- 2.89 1.973% * 2.8943% (0.14 0.02 0.02) = 0.384% HB VAL 52 - QG PRO 35 14.79 +/- 1.04 0.224% * 18.5513% (0.87 0.02 0.02) = 0.279% T QG PRO 12 - QG PRO 35 16.22 +/- 0.71 0.120% * 19.7422% (0.92 0.02 0.02) = 0.160% T HG3 GLN 83 - QG PRO 35 18.02 +/- 0.69 0.064% * 4.2324% (0.20 0.02 0.02) = 0.018% Distance limit 4.76 A violated in 20 structures by 0.58 A, eliminated. Peak unassigned. Peak 3295 (3.68, 2.36, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.15, residual support = 29.2: HD3 PRO 33 - QG PRO 35 5.44 +/- 0.13 99.992% * 99.6413% (0.73 3.15 29.18) = 100.000% kept HA2 GLY 79 - QG PRO 35 26.09 +/- 0.55 0.008% * 0.3587% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 3296 (4.23, 2.36, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.84, residual support = 29.2: T HD2 PRO 33 - QG PRO 35 4.11 +/- 0.15 96.720% * 98.8266% (0.80 4.84 29.18) = 99.985% kept HA GLU- 59 - QG PRO 35 7.44 +/- 0.53 3.267% * 0.4425% (0.87 0.02 0.02) = 0.015% HA PHE 13 - QG PRO 35 18.99 +/- 0.94 0.011% * 0.4826% (0.95 0.02 0.02) = 0.000% HA ASN 75 - QG PRO 35 25.22 +/- 0.31 0.002% * 0.2483% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3297 (4.69, 2.36, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.713, support = 0.0196, residual support = 0.0196: HA PRO 37 - QG PRO 35 6.95 +/- 0.04 94.168% * 41.7910% (0.73 0.02 0.02) = 98.126% kept HA ARG+ 53 - QG PRO 35 11.18 +/- 0.29 5.525% * 12.8130% (0.22 0.02 0.02) = 1.765% HA LYS+ 20 - QG PRO 35 18.29 +/- 0.35 0.286% * 12.8130% (0.22 0.02 0.02) = 0.091% HA HIS 99 - QG PRO 35 28.06 +/- 0.46 0.022% * 32.5830% (0.57 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 20 structures by 1.45 A, eliminated. Peak unassigned. Peak 3298 (4.90, 2.36, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 0.0198, residual support = 0.0198: T HA ASP- 89 - QG PRO 35 12.58 +/- 0.54 98.190% * 66.0258% (0.95 0.02 0.02) = 99.061% kept HA TYR 97 - QG PRO 35 24.63 +/- 0.40 1.810% * 33.9742% (0.49 0.02 0.02) = 0.939% Distance limit 5.50 A violated in 20 structures by 7.08 A, eliminated. Peak unassigned. Peak 3299 (5.22, 2.36, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.93, residual support = 20.8: HA PHE 32 - QG PRO 35 5.30 +/- 0.13 98.353% * 99.7484% (0.84 2.93 20.75) = 99.996% kept HA ARG+ 90 - QG PRO 35 10.49 +/- 0.25 1.647% * 0.2516% (0.31 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.74, 2.36, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.51, residual support = 8.29: O T HD2 PRO 35 - QG PRO 35 2.21 +/- 0.00 100.000% * 98.6922% (0.92 1.51 8.29) = 100.000% kept HA2 GLY 47 - QG PRO 35 26.83 +/- 0.52 0.000% * 1.3078% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3301 (3.07, 2.36, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 20.8: QB PHE 32 - QG PRO 35 2.75 +/- 0.16 99.977% * 99.5194% (0.90 6.60 20.75) = 100.000% kept HB2 PHE 92 - QG PRO 35 13.47 +/- 0.31 0.008% * 0.3298% (0.98 0.02 0.02) = 0.000% HB2 PHE 9 - QG PRO 35 12.15 +/- 0.46 0.015% * 0.1508% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3302 (2.55, 2.36, 26.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 1.51, residual support = 8.28: O HD3 PRO 35 - QG PRO 35 2.22 +/- 0.00 98.757% * 78.4859% (0.20 1.51 8.29) = 99.916% kept T HE2 LYS+ 56 - QG PRO 35 5.24 +/- 1.00 1.231% * 5.2554% (1.00 0.02 1.29) = 0.083% HG3 MET 1 - QG PRO 35 13.22 +/- 3.43 0.011% * 4.7132% (0.90 0.02 0.02) = 0.001% HB3 ASP- 41 - QG PRO 35 15.58 +/- 0.31 0.001% * 1.1700% (0.22 0.02 0.02) = 0.000% HB3 PHE 13 - QG PRO 35 20.85 +/- 1.58 0.000% * 4.8514% (0.92 0.02 0.02) = 0.000% T HB3 TYR 81 - QG PRO 35 21.34 +/- 0.66 0.000% * 4.7132% (0.90 0.02 0.02) = 0.000% HB3 ASN 75 - QG PRO 35 25.63 +/- 0.55 0.000% * 0.8109% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3303 (2.56, 3.73, 50.28 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 2.0, residual support = 8.29: O T HD3 PRO 35 - HD2 PRO 35 1.75 +/- 0.00 98.303% * 94.6781% (0.57 2.00 8.29) = 99.977% kept HE2 LYS+ 56 - HD2 PRO 35 4.28 +/- 0.91 1.696% * 1.2780% (0.76 0.02 1.29) = 0.023% HG3 MET 1 - HD2 PRO 35 15.95 +/- 3.45 0.001% * 0.8140% (0.49 0.02 0.02) = 0.000% HB3 PHE 13 - HD2 PRO 35 23.13 +/- 1.76 0.000% * 1.5819% (0.95 0.02 0.02) = 0.000% HG3 MET 10 - HD2 PRO 35 19.48 +/- 0.61 0.000% * 0.4170% (0.25 0.02 0.02) = 0.000% HB3 TYR 81 - HD2 PRO 35 24.13 +/- 0.66 0.000% * 0.8140% (0.49 0.02 0.02) = 0.000% HB3 ASN 100 - HD2 PRO 35 28.63 +/- 0.52 0.000% * 0.4170% (0.25 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 3304 (0.59, 1.83, 37.30 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 5.99, residual support = 209.0: O QG2 ILE 24 - HB ILE 24 2.11 +/- 0.01 98.754% * 99.1796% (0.73 5.99 209.02) = 99.999% kept QG2 ILE 24 - QB MET 54 4.84 +/- 0.38 0.872% * 0.0620% (0.14 0.02 0.02) = 0.001% QG2 ILE 24 - HB3 LYS+ 11 6.15 +/- 0.72 0.237% * 0.1463% (0.32 0.02 0.02) = 0.000% QD1 LEU 42 - QB MET 54 7.19 +/- 0.55 0.078% * 0.0383% (0.08 0.02 0.02) = 0.000% QD1 LEU 42 - HB ILE 24 9.78 +/- 0.54 0.011% * 0.2046% (0.45 0.02 0.02) = 0.000% QD1 LEU 42 - HB3 LYS+ 11 8.94 +/- 1.05 0.022% * 0.0903% (0.20 0.02 0.02) = 0.000% QD1 ILE 96 - HB3 LYS+ 11 8.84 +/- 0.86 0.022% * 0.0756% (0.17 0.02 0.02) = 0.000% QD1 ILE 96 - HB ILE 24 13.50 +/- 0.42 0.001% * 0.1712% (0.38 0.02 0.02) = 0.000% QD1 ILE 96 - QB MET 54 12.43 +/- 0.26 0.002% * 0.0321% (0.07 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 3305 (0.33, 0.61, 57.73 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 7.31, residual support = 209.0: T QD1 ILE 24 - QG2 ILE 24 2.99 +/- 0.28 96.373% * 99.5410% (0.99 7.31 209.02) = 99.994% kept QD1 LEU 63 - QG2 ILE 24 5.69 +/- 0.30 2.307% * 0.2085% (0.76 0.02 7.25) = 0.005% QG1 VAL 7 - QG2 ILE 24 6.48 +/- 0.50 1.216% * 0.0421% (0.15 0.02 0.02) = 0.001% QG1 VAL 71 - QG2 ILE 24 9.50 +/- 0.28 0.103% * 0.2085% (0.76 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.60, 3.42, 57.41 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 7.62, residual support = 209.0: O T QG2 ILE 24 - HA ILE 24 2.56 +/- 0.08 99.726% * 99.5260% (0.98 7.62 209.02) = 100.000% kept HB2 LEU 22 - HA ILE 24 7.18 +/- 0.49 0.234% * 0.0522% (0.20 0.02 2.86) = 0.000% QD1 LEU 42 - HA ILE 24 9.95 +/- 0.54 0.031% * 0.2203% (0.83 0.02 0.02) = 0.000% QD1 ILE 96 - HA ILE 24 12.25 +/- 0.46 0.009% * 0.2015% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3307 (3.61, 3.62, 43.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3308 (3.63, 2.85, 43.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3309 (0.51, 3.22, 43.49 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 6.21, residual support = 36.3: QG2 VAL 7 - HD2 ARG+ 88 2.93 +/- 0.34 99.994% * 99.8337% (0.87 6.21 36.27) = 100.000% kept QG2 ILE 95 - HD2 ARG+ 88 15.34 +/- 0.82 0.006% * 0.1663% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3310 (0.29, 3.22, 43.49 ppm): 1 chemical-shift based assignment, quality = 0.645, support = 4.0, residual support = 36.3: QG1 VAL 7 - HD2 ARG+ 88 3.79 +/- 0.62 100.000% *100.0000% (0.65 4.00 36.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.11, 3.10, 39.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (2.93, 2.94, 39.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (3.37, 3.37, 37.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3314 (1.75, 1.38, 35.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3315 (4.11, 1.76, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.452, support = 3.49, residual support = 11.5: QB SER 19 - HB3 LYS+ 20 3.85 +/- 0.20 85.870% * 94.7818% (0.45 3.49 11.47) = 99.958% kept HA GLU- 16 - HB3 LYS+ 17 6.02 +/- 0.33 6.278% * 0.2195% (0.18 0.02 72.96) = 0.017% HA GLU- 16 - HB3 LYS+ 20 8.62 +/- 0.89 1.325% * 0.8098% (0.67 0.02 0.02) = 0.013% QB SER 19 - HB3 LYS+ 17 6.02 +/- 0.36 6.472% * 0.1471% (0.12 0.02 13.09) = 0.012% T HA ILE 95 - HB3 LYS+ 20 18.93 +/- 0.58 0.007% * 0.6764% (0.56 0.02 0.02) = 0.000% HA LEU 26 - HB3 LYS+ 17 15.28 +/- 0.83 0.024% * 0.1471% (0.12 0.02 0.02) = 0.000% HB THR 39 - HB3 LYS+ 20 21.42 +/- 0.77 0.003% * 0.9315% (0.78 0.02 0.02) = 0.000% HA ILE 95 - HB3 LYS+ 17 17.47 +/- 1.25 0.011% * 0.1833% (0.15 0.02 0.02) = 0.000% HA LEU 26 - HB3 LYS+ 20 20.59 +/- 0.46 0.004% * 0.5428% (0.45 0.02 0.02) = 0.000% HA GLU- 30 - HB3 LYS+ 20 24.91 +/- 0.34 0.001% * 1.0294% (0.86 0.02 0.02) = 0.000% HA GLU- 30 - HB3 LYS+ 17 21.10 +/- 1.06 0.004% * 0.2790% (0.23 0.02 0.02) = 0.000% HB THR 39 - HB3 LYS+ 17 22.66 +/- 1.36 0.002% * 0.2524% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3316 (2.40, 2.38, 33.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3317 (4.70, 2.05, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.54, support = 0.0165, residual support = 0.0165: HA HIS 99 - HG3 GLN 83 12.95 +/- 0.96 71.348% * 33.5596% (0.65 0.02 0.02) = 82.594% kept HA ARG+ 53 - HG3 GLN 83 17.32 +/- 0.71 13.053% * 18.0132% (0.35 0.02 0.02) = 8.111% HA LYS+ 20 - HG3 GLN 83 18.29 +/- 0.83 9.243% * 18.0132% (0.35 0.02 0.02) = 5.743% HA PRO 37 - HG3 GLN 83 20.91 +/- 0.67 4.307% * 18.0132% (0.35 0.02 0.02) = 2.676% HA ALA 34 - HG3 GLN 83 23.66 +/- 0.67 2.049% * 12.4009% (0.24 0.02 0.02) = 0.876% Distance limit 5.50 A violated in 20 structures by 7.45 A, eliminated. Peak unassigned. Peak 3318 (3.13, 3.13, 31.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3319 (1.60, 1.83, 30.60 ppm): 6 chemical-shift based assignments, quality = 0.194, support = 6.98, residual support = 123.8: O QG ARG+ 90 - HB3 ARG+ 90 2.29 +/- 0.08 99.989% * 94.5841% (0.19 6.98 123.83) = 100.000% kept HG LEU 43 - HB3 ARG+ 90 11.03 +/- 0.80 0.009% * 1.1437% (0.82 0.02 0.02) = 0.000% QB LEU 26 - HB3 ARG+ 90 15.16 +/- 0.53 0.001% * 1.0464% (0.75 0.02 0.02) = 0.000% HB VAL 94 - HB3 ARG+ 90 16.27 +/- 0.81 0.001% * 1.2640% (0.90 0.02 0.02) = 0.000% HB ILE 96 - HB3 ARG+ 90 23.05 +/- 0.42 0.000% * 1.2953% (0.93 0.02 0.02) = 0.000% QG LYS+ 80 - HB3 ARG+ 90 22.51 +/- 0.62 0.000% * 0.6665% (0.48 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 3320 (0.96, 1.83, 30.60 ppm): 10 chemical-shift based assignments, quality = 0.302, support = 2.25, residual support = 8.27: QD1 ILE 38 - HB3 ARG+ 90 2.57 +/- 0.70 95.816% * 87.5369% (0.30 2.25 8.28) = 99.939% kept T QG1 VAL 40 - HB3 ARG+ 90 4.88 +/- 0.15 4.064% * 1.2271% (0.48 0.02 0.02) = 0.059% QG2 ILE 85 - HB3 ARG+ 90 11.50 +/- 0.53 0.028% * 2.4330% (0.95 0.02 0.02) = 0.001% T QG2 VAL 52 - HB3 ARG+ 90 10.15 +/- 0.49 0.061% * 0.7009% (0.27 0.02 0.02) = 0.001% QG2 THR 64 - HB3 ARG+ 90 12.43 +/- 0.43 0.016% * 1.9266% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 56 - HB3 ARG+ 90 13.86 +/- 0.86 0.008% * 1.5291% (0.59 0.02 0.02) = 0.000% QD2 LEU 82 - HB3 ARG+ 90 16.02 +/- 0.46 0.004% * 1.2271% (0.48 0.02 0.02) = 0.000% QG2 ILE 14 - HB3 ARG+ 90 21.33 +/- 0.79 0.001% * 1.6309% (0.63 0.02 0.02) = 0.000% HG LEU 76 - HB3 ARG+ 90 20.67 +/- 0.64 0.001% * 1.2271% (0.48 0.02 0.02) = 0.000% HB3 ARG+ 48 - HB3 ARG+ 90 19.02 +/- 0.82 0.002% * 0.5613% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3321 (1.58, 2.51, 30.60 ppm): 6 chemical-shift based assignments, quality = 0.905, support = 6.31, residual support = 123.8: O T QG ARG+ 90 - HB2 ARG+ 90 2.26 +/- 0.06 99.996% * 99.1563% (0.90 6.31 123.83) = 100.000% kept QB LEU 26 - HB2 ARG+ 90 15.00 +/- 0.43 0.001% * 0.2725% (0.78 0.02 0.02) = 0.000% HG12 ILE 85 - HB2 ARG+ 90 14.21 +/- 0.46 0.002% * 0.0946% (0.27 0.02 0.02) = 0.000% HB VAL 94 - HB2 ARG+ 90 15.07 +/- 0.74 0.001% * 0.0673% (0.19 0.02 0.02) = 0.000% QG LYS+ 80 - HB2 ARG+ 90 21.45 +/- 0.62 0.000% * 0.3335% (0.96 0.02 0.02) = 0.000% HB ILE 96 - HB2 ARG+ 90 22.01 +/- 0.39 0.000% * 0.0758% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3322 (3.18, 2.51, 30.60 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 4.38, residual support = 123.8: O HD3 ARG+ 90 - HB2 ARG+ 90 3.56 +/- 0.67 99.987% * 99.2917% (0.93 4.38 123.83) = 100.000% kept HB2 ASN 69 - HB2 ARG+ 90 17.53 +/- 0.93 0.010% * 0.2333% (0.48 0.02 0.02) = 0.000% HB3 SER 18 - HB2 ARG+ 90 21.21 +/- 0.47 0.003% * 0.4750% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3323 (2.98, 1.48, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3324 (4.00, 3.51, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 22.1: O T HA SER 15 - QB SER 15 2.51 +/- 0.08 99.910% * 95.5349% (0.80 2.00 22.07) = 99.999% kept HA LYS+ 72 - QB SER 15 9.08 +/- 0.93 0.085% * 1.0349% (0.87 0.02 0.02) = 0.001% HA2 GLY 66 - QB SER 15 14.95 +/- 0.68 0.002% * 0.2975% (0.25 0.02 0.02) = 0.000% HB2 SER 46 - QB SER 15 19.74 +/- 1.13 0.000% * 0.9118% (0.76 0.02 0.02) = 0.000% HA2 GLY 98 - QB SER 15 15.68 +/- 0.72 0.002% * 0.1615% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - QB SER 15 22.26 +/- 0.73 0.000% * 0.8664% (0.73 0.02 0.02) = 0.000% HA1 GLY 5 - QB SER 15 29.60 +/- 0.75 0.000% * 1.1931% (1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 3325 (0.48, 1.36, 28.59 ppm): 1 chemical-shift based assignment, quality = 0.482, support = 3.24, residual support = 36.3: T QG2 VAL 7 - HG2 ARG+ 88 4.27 +/- 0.65 100.000% *100.0000% (0.48 3.24 36.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3326 (2.70, 2.69, 43.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 2603 with diagonal assignment : 367 without assignment possibility : 48 with one assignment possibility : 171 with multiple assignment possibilities : 2017 with given assignment possibilities : 0 with unique volume contribution : 2160 with multiple volume contributions : 0 eliminated by violation filter : 265 Peaks: selected : 2603 without assignment : 331 with assignment : 2272 with unique assignment : 2272 with multiple assignment : 0 with reference assignment : 849 with identical reference assignment : 841 with compatible reference assignment : 0 with incompatible reference assignment : 8 with additional reference assignment : 0 with additional assignment : 1423 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 6.4 QE MET 10 2.6 HA PRO 12 2.7 HN ILE 14 2.9 HN LYS+ 17 4.7 QD1 LEU 22 3.8 QD1 ILE 24 2.7 HD22 ASN 29 6.0 HB2 PRO 33 3.9 QB ALA 34 4.3 QG PRO 35 2.9 QG2 ILE 38 2.7 HN VAL 40 3.0 QG1 VAL 40 4.7 QD1 LEU 42 4.5 QE TYR 45 6.7 HA TRP 50 4.4 QG2 THR 51 3.0 QG1 VAL 52 2.8 QG2 VAL 52 3.4 QD ARG+ 53 3.8 QE MET 54 4.5 HE3 LYS+ 56 4.0 QG1 VAL 61 2.5 QD PHE 62 2.7 QD1 LEU 63 2.7 HA THR 64 10.4 HA VAL 65 3.7 QG2 VAL 65 3.8 HA PHE 70 3.9 QG1 VAL 71 3.9 QG2 VAL 71 5.5 QD1 LEU 76 5.0 QD2 LEU 76 4.3 HA1 GLY 79 2.9 HA TYR 81 5.8 HN PHE 84 2.9 HA TYR 86 9.0 HD2 ARG+ 88 4.5 QG2 THR 91 2.6 QG2 VAL 94 4.6 QD1 ILE 96 4.6 Peak 2 (7.02, 7.02, 113.41 ppm): 1 diagonal assignment: * HZ2 TRP 50 - HZ2 TRP 50 (1.00) kept Peak 3 (7.16, 7.14, 113.92 ppm): 1 diagonal assignment: * HZ2 TRP 67 - HZ2 TRP 67 (0.61) kept Peak 4 (6.58, 6.58, 118.33 ppm): 1 diagonal assignment: * QE TYR 45 - QE TYR 45 (1.00) kept Peak 5 (6.68, 6.66, 118.07 ppm): 1 diagonal assignment: * QE TYR 93 - QE TYR 93 (0.41) kept Peak 6 (6.72, 6.72, 118.33 ppm): 2 diagonal assignments: * QE TYR 31 - QE TYR 31 (1.00) kept QE TYR 97 - QE TYR 97 (0.12) Peak 7 (6.74, 6.74, 118.33 ppm): 2 diagonal assignments: * QE TYR 97 - QE TYR 97 (0.98) kept QE TYR 31 - QE TYR 31 (0.15) Peak 8 (7.03, 7.03, 120.40 ppm): 2 diagonal assignments: * HD2 HIS 99 - HD2 HIS 99 (1.00) kept HE3 TRP 67 - HE3 TRP 67 (0.10) Peak 9 (7.00, 7.00, 120.40 ppm): 2 diagonal assignments: * HE3 TRP 67 - HE3 TRP 67 (1.00) kept HD2 HIS 99 - HD2 HIS 99 (0.10) Peak 10 (6.08, 6.08, 121.69 ppm): 1 diagonal assignment: * HZ3 TRP 67 - HZ3 TRP 67 (1.00) kept Peak 11 (6.84, 6.84, 122.47 ppm): 1 diagonal assignment: * HZ3 TRP 50 - HZ3 TRP 50 (1.00) kept Peak 12 (6.80, 6.80, 123.50 ppm): 1 diagonal assignment: * HH2 TRP 67 - HH2 TRP 67 (1.00) kept Peak 13 (8.13, 8.13, 123.76 ppm): 1 diagonal assignment: * HE3 TRP 50 - HE3 TRP 50 (1.00) kept Peak 14 (6.97, 6.96, 124.28 ppm): 1 diagonal assignment: * HH2 TRP 50 - HH2 TRP 50 (0.83) kept Peak 15 (6.36, 6.36, 126.35 ppm): 1 diagonal assignment: * HD1 TRP 67 - HD1 TRP 67 (1.00) kept Peak 16 (7.16, 7.16, 126.61 ppm): 1 diagonal assignment: * HD1 TRP 50 - HD1 TRP 50 (1.00) kept Peak 17 (6.72, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (7.06, 7.04, 128.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (6.15, 6.13, 130.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (6.58, 6.57, 129.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.45, 6.45, 129.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (6.91, 6.87, 129.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (7.21, 7.21, 129.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (7.24, 7.17, 129.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (7.04, 7.03, 129.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (7.00, 6.99, 130.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (7.03, 7.03, 131.01 ppm): 1 diagonal assignment: * QE PHE 32 - QE PHE 32 (1.00) kept Peak 28 (6.16, 6.16, 131.79 ppm): 1 diagonal assignment: * QE PHE 9 - QE PHE 9 (1.00) kept Peak 29 (6.08, 6.08, 132.05 ppm): 1 diagonal assignment: * QD PHE 9 - QD PHE 9 (1.00) kept Peak 30 (6.35, 6.35, 132.83 ppm): 1 diagonal assignment: * QD TYR 31 - QD TYR 31 (1.00) kept Peak 31 (7.54, 7.54, 132.05 ppm): 1 diagonal assignment: * QD PHE 32 - QD PHE 32 (1.00) kept Peak 32 (6.90, 6.89, 131.53 ppm): 1 diagonal assignment: * QD PHE 62 - QD PHE 62 (0.91) kept Peak 33 (7.32, 7.25, 131.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.30, 7.28, 132.05 ppm): 1 diagonal assignment: * QD PHE 36 - QD PHE 36 (0.22) kept Peak 35 (7.13, 7.13, 132.05 ppm): 1 diagonal assignment: * QD PHE 92 - QD PHE 92 (1.00) kept Peak 36 (7.18, 7.18, 132.83 ppm): 1 diagonal assignment: * QD TYR 45 - QD TYR 45 (1.00) kept Peak 37 (6.76, 6.79, 133.34 ppm): 1 diagonal assignment: * QD TYR 93 - QD TYR 93 (0.25) kept Peak 38 (6.90, 6.89, 132.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (6.97, 6.96, 133.34 ppm): 1 diagonal assignment: * QD TYR 97 - QD TYR 97 (0.89) kept Peak 40 (7.11, 7.11, 133.09 ppm): 1 diagonal assignment: * QD PHE 28 - QD PHE 28 (1.00) kept Peak 41 (7.25, 7.22, 132.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (7.92, 7.92, 138.52 ppm): 1 diagonal assignment: * HE1 HIS 99 - HE1 HIS 99 (1.00) kept Peak 43 (5.49, 5.48, 132.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (5.37, 5.35, 129.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (3.10, 7.03, 120.40 ppm): 6 chemical-shift based assignments, quality = 0.258, support = 4.04, residual support = 75.2: O HB3 TRP 67 - HE3 TRP 67 3.23 +/- 0.68 96.766% * 95.8459% (0.26 4.04 75.16) = 99.995% kept HB2 PHE 92 - HE3 TRP 67 6.44 +/- 0.41 3.161% * 0.1418% (0.08 0.02 0.02) = 0.005% HB2 PHE 9 - HE3 TRP 67 12.00 +/- 0.44 0.067% * 0.4750% (0.26 0.02 0.02) = 0.000% HB2 PHE 9 - HD2 HIS 99 21.46 +/- 0.98 0.002% * 1.5389% (0.84 0.02 0.02) = 0.000% HB3 TRP 67 - HD2 HIS 99 21.72 +/- 1.37 0.002% * 1.5389% (0.84 0.02 0.02) = 0.000% HB2 PHE 92 - HD2 HIS 99 21.87 +/- 1.70 0.002% * 0.4594% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 48 (4.79, 7.03, 120.40 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA TYR 81 - HD2 HIS 99 12.65 +/- 1.16 7.272% * 38.1259% (0.80 0.02 0.02) = 31.337% HA THR 64 - HE3 TRP 67 9.61 +/- 0.28 30.973% * 7.7318% (0.16 0.02 0.02) = 27.067% HA TRP 50 - HE3 TRP 67 8.97 +/- 0.28 46.829% * 4.0860% (0.09 0.02 0.02) = 21.626% HA TYR 81 - HE3 TRP 67 10.87 +/- 0.16 14.678% * 11.7675% (0.25 0.02 0.02) = 19.522% HA TRP 50 - HD2 HIS 99 22.98 +/- 1.77 0.189% * 13.2383% (0.28 0.02 0.02) = 0.283% HA THR 64 - HD2 HIS 99 27.48 +/- 1.29 0.059% * 25.0505% (0.53 0.02 0.02) = 0.166% Peak unassigned. Peak 49 (4.81, 7.92, 138.52 ppm): 2 chemical-shift based assignments, quality = 0.666, support = 0.0183, residual support = 0.0183: HA TYR 81 - HE1 HIS 99 14.31 +/- 1.74 93.762% * 42.2844% (0.73 0.02 0.02) = 91.676% kept HA TRP 50 - HE1 HIS 99 23.77 +/- 1.62 6.238% * 57.7156% (0.99 0.02 0.02) = 8.324% Distance limit 5.50 A violated in 20 structures by 8.81 A, eliminated. Peak unassigned. Peak 50 (2.40, 7.16, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 3.15, residual support = 10.5: T HA PHE 70 - HD1 TRP 50 3.39 +/- 0.20 98.987% * 93.2423% (0.18 3.15 10.54) = 99.994% kept HG3 GLU- 68 - HD1 TRP 50 7.47 +/- 0.41 1.002% * 0.5215% (0.15 0.02 0.02) = 0.006% HB3 ASP- 89 - HD1 TRP 50 18.55 +/- 0.74 0.004% * 1.7782% (0.53 0.02 0.02) = 0.000% HB2 GLN 8 - HD1 TRP 50 20.43 +/- 0.89 0.002% * 2.8230% (0.84 0.02 0.02) = 0.000% HB2 PRO 37 - HD1 TRP 50 21.15 +/- 0.34 0.002% * 1.0432% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 56 - HD1 TRP 50 20.22 +/- 0.77 0.002% * 0.5919% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.62, 7.16, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.567, support = 0.0142, residual support = 0.0142: HA VAL 71 - HD1 TRP 50 7.93 +/- 0.24 74.077% * 23.7134% (0.80 0.02 0.02) = 70.792% kept HB2 ASP- 41 - HD1 TRP 50 9.79 +/- 1.01 23.741% * 29.3524% (0.99 0.02 0.02) = 28.083% QG MET 101 - HD1 TRP 50 16.93 +/- 1.87 1.418% * 13.2771% (0.45 0.02 0.02) = 0.759% HG2 MET 10 - HD1 TRP 50 19.05 +/- 0.55 0.396% * 14.4149% (0.49 0.02 0.02) = 0.230% HD2 PRO 25 - HD1 TRP 50 19.48 +/- 0.53 0.349% * 9.1404% (0.31 0.02 0.02) = 0.129% HG2 MET 1 - HD1 TRP 50 32.98 +/- 2.98 0.018% * 10.1017% (0.34 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 20 structures by 2.43 A, eliminated. Peak unassigned. Peak 52 (2.99, 7.16, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.26, residual support = 17.5: HB3 ASN 69 - HD1 TRP 50 3.40 +/- 0.63 99.620% * 96.8247% (0.53 4.26 17.53) = 99.997% kept QE LYS+ 72 - HD1 TRP 50 9.48 +/- 0.27 0.287% * 0.7493% (0.87 0.02 0.02) = 0.002% QE LYS+ 20 - HD1 TRP 50 12.23 +/- 0.91 0.066% * 0.7974% (0.92 0.02 0.02) = 0.001% QE LYS+ 11 - HD1 TRP 50 15.28 +/- 0.85 0.020% * 0.6917% (0.80 0.02 0.02) = 0.000% HB2 TYR 97 - HD1 TRP 50 19.16 +/- 0.35 0.004% * 0.7215% (0.84 0.02 0.02) = 0.000% HA ARG+ 88 - HD1 TRP 50 21.22 +/- 0.91 0.002% * 0.2154% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 53 (3.19, 7.16, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.59, residual support = 17.5: T HB2 ASN 69 - HD1 TRP 50 3.58 +/- 0.63 99.942% * 98.8789% (0.95 2.59 17.53) = 100.000% kept HB3 SER 18 - HD1 TRP 50 13.63 +/- 0.83 0.046% * 0.6180% (0.76 0.02 0.02) = 0.000% HD3 ARG+ 90 - HD1 TRP 50 18.14 +/- 1.13 0.009% * 0.3936% (0.49 0.02 0.02) = 0.000% HD2 ARG+ 88 - HD1 TRP 50 22.48 +/- 1.84 0.003% * 0.1094% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 54 (3.36, 7.16, 126.61 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QD ARG+ 53 - HD1 TRP 50 12.00 +/- 0.47 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.50 A, eliminated. Peak unassigned. Peak 55 (4.81, 7.16, 126.61 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 75.1: HA TRP 50 - HD1 TRP 50 3.54 +/- 0.14 99.993% * 99.6838% (1.00 4.08 75.08) = 100.000% kept HA TYR 81 - HD1 TRP 50 17.59 +/- 0.42 0.007% * 0.3162% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 56 (5.49, 7.16, 126.61 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA TYR 86 - HD1 TRP 50 16.83 +/- 0.84 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.33 A, eliminated. Peak unassigned. Peak 57 (4.44, 7.16, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 0.0196, residual support = 0.0196: HA TRP 67 - HD1 TRP 50 6.25 +/- 0.38 98.506% * 16.3492% (0.69 0.02 0.02) = 98.022% kept HB THR 64 - HD1 TRP 50 13.03 +/- 0.26 1.257% * 23.3299% (0.98 0.02 0.02) = 1.785% HA GLU- 6 - HD1 TRP 50 23.32 +/- 0.87 0.039% * 23.3299% (0.98 0.02 0.02) = 0.056% HA TYR 31 - HD1 TRP 50 22.07 +/- 0.59 0.055% * 15.3971% (0.65 0.02 0.02) = 0.051% HA VAL 61 - HD1 TRP 50 19.99 +/- 0.32 0.097% * 8.1188% (0.34 0.02 0.02) = 0.048% HA1 GLY 98 - HD1 TRP 50 22.58 +/- 0.35 0.047% * 13.4751% (0.57 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 19 structures by 0.76 A, eliminated. Peak unassigned. Peak 58 (6.84, 8.13, 123.76 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 1.34, residual support = 75.1: O HZ3 TRP 50 - HE3 TRP 50 2.49 +/- 0.00 99.998% * 98.9755% (0.99 1.34 75.08) = 100.000% kept HE22 GLN 83 - HE3 TRP 50 16.08 +/- 1.15 0.002% * 1.0245% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 59 (6.47, 8.13, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HD22 ASN 29 - HE3 TRP 50 22.16 +/- 0.98 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 16.66 A, eliminated. Peak unassigned. Peak 60 (5.66, 8.13, 123.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (5.48, 8.13, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 0.02, residual support = 0.02: HA TYR 86 - HE3 TRP 50 12.50 +/- 0.97 100.000% *100.0000% (0.95 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.00 A, eliminated. Peak unassigned. Peak 62 (3.36, 8.13, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 0.02, residual support = 0.02: QD ARG+ 53 - HE3 TRP 50 12.72 +/- 0.71 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.22 A, eliminated. Peak unassigned. Peak 63 (2.18, 8.13, 123.76 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 0.0188, residual support = 0.0188: HB2 LEU 42 - HE3 TRP 50 6.21 +/- 0.56 91.511% * 17.2268% (0.90 0.02 0.02) = 93.997% kept QB GLU- 68 - HE3 TRP 50 11.17 +/- 0.32 2.876% * 16.6620% (0.87 0.02 0.02) = 2.857% HB2 PHE 84 - HE3 TRP 50 11.79 +/- 0.89 2.259% * 12.4261% (0.65 0.02 0.02) = 1.673% HB2 LEU 82 - HE3 TRP 50 11.91 +/- 0.90 2.186% * 5.9287% (0.31 0.02 0.02) = 0.773% QG GLU- 77 - HE3 TRP 50 14.96 +/- 1.00 0.558% * 7.8969% (0.41 0.02 0.02) = 0.263% QG GLU- 6 - HE3 TRP 50 17.32 +/- 0.94 0.214% * 13.1945% (0.69 0.02 0.02) = 0.168% HB2 GLU- 77 - HE3 TRP 50 17.67 +/- 0.45 0.187% * 12.4261% (0.65 0.02 0.02) = 0.138% HB2 MET 101 - HE3 TRP 50 18.16 +/- 1.76 0.198% * 10.8750% (0.57 0.02 0.02) = 0.129% HB2 GLU- 59 - HE3 TRP 50 27.80 +/- 0.42 0.012% * 3.3640% (0.18 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 19 structures by 0.75 A, eliminated. Peak unassigned. Peak 64 (1.18, 8.13, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 0.0141, residual support = 0.0141: HB3 LEU 42 - HE3 TRP 50 7.00 +/- 0.59 87.789% * 5.4969% (0.25 0.02 0.02) = 70.277% kept QG2 THR 39 - HE3 TRP 50 10.74 +/- 0.98 7.391% * 21.8496% (0.99 0.02 0.02) = 23.517% QE MET 54 - HE3 TRP 50 14.21 +/- 0.31 1.335% * 19.1222% (0.87 0.02 0.02) = 3.718% QG1 VAL 65 - HE3 TRP 50 12.44 +/- 0.46 3.095% * 3.4014% (0.15 0.02 0.02) = 1.533% QG2 THR 4 - HE3 TRP 50 21.25 +/- 1.47 0.135% * 21.6082% (0.98 0.02 0.02) = 0.425% HG3 GLU- 23 - HE3 TRP 50 20.70 +/- 0.42 0.140% * 14.2608% (0.65 0.02 0.02) = 0.291% HD3 LYS+ 56 - HE3 TRP 50 21.52 +/- 0.99 0.115% * 14.2608% (0.65 0.02 0.02) = 0.239% Distance limit 5.50 A violated in 19 structures by 1.52 A, eliminated. Peak unassigned. Peak 65 (8.14, 6.84, 122.47 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 1.34, residual support = 75.1: O T HE3 TRP 50 - HZ3 TRP 50 2.49 +/- 0.00 100.000% *100.0000% (0.80 1.34 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.84, 6.84, 122.47 ppm): 3 chemical-shift based assignments, quality = 0.23, support = 0.0166, residual support = 0.0166: HB2 ASN 75 - HZ3 TRP 50 13.09 +/- 0.60 85.604% * 30.0819% (0.28 0.02 0.02) = 82.850% kept HB2 TYR 31 - HZ3 TRP 50 19.47 +/- 0.77 8.298% * 48.5067% (0.45 0.02 0.02) = 12.950% HB2 PHE 28 - HZ3 TRP 50 20.40 +/- 0.59 6.098% * 21.4114% (0.20 0.02 0.02) = 4.201% Distance limit 5.50 A violated in 20 structures by 7.59 A, eliminated. Peak unassigned. Peak 67 (3.59, 6.84, 122.47 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 0.02, residual support = 0.02: HD2 PRO 37 - HZ3 TRP 50 24.89 +/- 0.48 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 19.39 A, eliminated. Peak unassigned. Peak 68 (9.69, 8.13, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.74, residual support = 75.1: HN TRP 50 - HE3 TRP 50 2.29 +/- 0.29 100.000% *100.0000% (0.53 4.74 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (7.98, 7.16, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 2.58, residual support = 17.5: HD21 ASN 69 - HD1 TRP 50 4.48 +/- 0.72 94.630% * 96.4685% (0.65 2.58 17.53) = 99.984% kept HN ASP- 44 - HD1 TRP 50 7.73 +/- 0.32 5.264% * 0.2570% (0.22 0.02 1.97) = 0.015% HN SER 18 - HD1 TRP 50 14.94 +/- 0.52 0.086% * 0.8382% (0.73 0.02 0.02) = 0.001% HN ALA 34 - HD1 TRP 50 20.66 +/- 0.34 0.013% * 1.0655% (0.92 0.02 0.02) = 0.000% HN THR 4 - HD1 TRP 50 28.72 +/- 1.60 0.002% * 1.1139% (0.97 0.02 0.02) = 0.000% HN LEU 26 - HD1 TRP 50 24.23 +/- 0.41 0.005% * 0.2570% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 70 (8.96, 7.16, 126.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (9.70, 7.16, 126.61 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.07, residual support = 75.1: HN TRP 50 - HD1 TRP 50 5.49 +/- 0.04 100.000% *100.0000% (1.00 5.07 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 72 (3.77, 7.02, 113.41 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 0.75, residual support = 1.5: HB3 SER 46 - HZ2 TRP 50 5.07 +/- 0.13 100.000% *100.0000% (0.34 0.75 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 73 (2.97, 7.02, 113.41 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 2.59, residual support = 11.0: HD3 ARG+ 48 - HZ2 TRP 50 3.80 +/- 0.23 99.720% * 96.2922% (0.80 2.59 11.02) = 99.999% kept QE LYS+ 72 - HZ2 TRP 50 10.53 +/- 0.20 0.234% * 0.4164% (0.45 0.02 0.02) = 0.001% QE LYS+ 11 - HZ2 TRP 50 16.72 +/- 1.02 0.015% * 0.4886% (0.53 0.02 0.02) = 0.000% QE LYS+ 17 - HZ2 TRP 50 17.15 +/- 1.28 0.013% * 0.3168% (0.34 0.02 0.02) = 0.000% QE LYS+ 55 - HZ2 TRP 50 19.28 +/- 0.77 0.006% * 0.5258% (0.57 0.02 0.02) = 0.000% HB2 ASP- 89 - HZ2 TRP 50 19.71 +/- 0.65 0.005% * 0.4520% (0.49 0.02 0.02) = 0.000% HD3 ARG+ 88 - HZ2 TRP 50 24.70 +/- 1.99 0.002% * 0.7757% (0.84 0.02 0.02) = 0.000% HB3 PHE 9 - HZ2 TRP 50 21.15 +/- 0.40 0.004% * 0.2068% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 60 - HZ2 TRP 50 27.43 +/- 1.52 0.001% * 0.5258% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 74 (2.71, 7.02, 113.41 ppm): 4 chemical-shift based assignments, quality = 0.593, support = 0.0155, residual support = 0.0155: HB2 ASN 100 - HZ2 TRP 50 13.15 +/- 0.73 78.165% * 27.4567% (0.76 0.02 0.02) = 77.540% kept HB3 TYR 97 - HZ2 TRP 50 19.04 +/- 0.38 8.702% * 35.6094% (0.99 0.02 0.02) = 11.196% QB ASP- 78 - HZ2 TRP 50 17.99 +/- 0.31 12.138% * 24.6788% (0.69 0.02 0.02) = 10.823% QB ASP- 3 - HZ2 TRP 50 27.99 +/- 2.52 0.995% * 12.2551% (0.34 0.02 0.02) = 0.440% Distance limit 5.50 A violated in 20 structures by 7.65 A, eliminated. Peak unassigned. Peak 75 (5.78, 7.02, 113.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (0.91, 6.96, 124.28 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 1.42, residual support = 11.0: HB3 ARG+ 48 - HH2 TRP 50 3.18 +/- 0.72 99.997% * 88.8328% (0.15 1.42 11.02) = 100.000% kept QD1 LEU 26 - HH2 TRP 50 22.55 +/- 0.34 0.002% * 8.1149% (1.00 0.02 0.02) = 0.000% QD2 LEU 26 - HH2 TRP 50 24.65 +/- 0.63 0.001% * 3.0524% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 77 (1.68, 6.96, 124.28 ppm): 10 chemical-shift based assignments, quality = 0.275, support = 0.0198, residual support = 7.84: HB2 LEU 43 - HH2 TRP 50 6.05 +/- 0.41 99.298% * 5.0953% (0.28 0.02 7.91) = 99.048% kept QD LYS+ 17 - HH2 TRP 50 17.24 +/- 1.36 0.219% * 5.6563% (0.31 0.02 0.02) = 0.243% HD3 LYS+ 55 - HH2 TRP 50 21.39 +/- 0.58 0.054% * 18.1638% (0.99 0.02 0.02) = 0.192% QD LYS+ 11 - HH2 TRP 50 16.58 +/- 0.96 0.252% * 2.8276% (0.15 0.02 0.02) = 0.140% HG2 PRO 25 - HH2 TRP 50 22.87 +/- 0.67 0.036% * 15.8965% (0.87 0.02 0.02) = 0.113% QD LYS+ 60 - HH2 TRP 50 24.14 +/- 1.90 0.031% * 14.6743% (0.80 0.02 0.02) = 0.088% HB3 LYS+ 55 - HH2 TRP 50 23.77 +/- 0.42 0.029% * 9.6417% (0.52 0.02 0.02) = 0.055% QB GLU- 30 - HH2 TRP 50 23.91 +/- 0.53 0.028% * 9.6417% (0.52 0.02 0.02) = 0.053% HB2 GLU- 23 - HH2 TRP 50 22.40 +/- 0.49 0.042% * 5.0953% (0.28 0.02 0.02) = 0.042% HG LEU 26 - HH2 TRP 50 28.12 +/- 0.93 0.011% * 13.3074% (0.72 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 17 structures by 0.57 A, eliminated. Peak unassigned. Peak 78 (2.74, 6.96, 124.28 ppm): 5 chemical-shift based assignments, quality = 0.47, support = 0.0146, residual support = 0.0146: HB3 TYR 93 - HH2 TRP 50 11.49 +/- 0.51 60.062% * 28.7158% (0.65 0.02 0.02) = 72.775% kept HB2 ASN 100 - HH2 TRP 50 12.91 +/- 0.86 31.134% * 16.6598% (0.37 0.02 0.02) = 21.886% QB ASP- 78 - HH2 TRP 50 18.59 +/- 0.43 3.337% * 19.9012% (0.45 0.02 0.02) = 2.802% T HB3 PHE 28 - HH2 TRP 50 22.07 +/- 0.60 1.201% * 28.7158% (0.65 0.02 0.02) = 1.456% HB3 TYR 97 - HH2 TRP 50 17.84 +/- 0.52 4.265% * 6.0075% (0.14 0.02 0.02) = 1.081% Distance limit 5.50 A violated in 20 structures by 5.99 A, eliminated. Peak unassigned. Peak 79 (3.08, 6.96, 124.28 ppm): 4 chemical-shift based assignments, quality = 0.659, support = 0.0158, residual support = 0.0158: HB2 PHE 92 - HH2 TRP 50 12.04 +/- 0.64 57.695% * 34.3763% (0.83 0.02 0.02) = 79.111% kept HB3 TRP 67 - HH2 TRP 50 12.95 +/- 0.55 37.418% * 10.2623% (0.25 0.02 0.02) = 15.317% HB2 PHE 9 - HH2 TRP 50 20.14 +/- 0.53 2.682% * 36.9099% (0.89 0.02 0.02) = 3.949% QB PHE 32 - HH2 TRP 50 20.81 +/- 0.32 2.205% * 18.4515% (0.45 0.02 0.02) = 1.623% Distance limit 5.50 A violated in 20 structures by 6.54 A, eliminated. Peak unassigned. Peak 80 (3.77, 6.96, 124.28 ppm): 1 chemical-shift based assignment, quality = 0.34, support = 0.75, residual support = 1.5: HB3 SER 46 - HH2 TRP 50 2.82 +/- 0.23 100.000% *100.0000% (0.34 0.75 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 81 (0.28, 6.36, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: T QG1 VAL 7 - HD1 TRP 67 15.80 +/- 0.68 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.30 A, eliminated. Peak unassigned. Peak 83 (0.60, 6.08, 121.69 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 2.96, residual support = 18.0: T QD1 LEU 42 - HZ3 TRP 67 2.89 +/- 0.14 94.213% * 98.4357% (0.80 2.96 18.02) = 99.974% kept QD1 ILE 96 - HZ3 TRP 67 5.12 +/- 0.38 3.348% * 0.6037% (0.73 0.02 0.02) = 0.022% HB2 LEU 22 - HZ3 TRP 67 5.56 +/- 0.50 2.340% * 0.1456% (0.18 0.02 14.86) = 0.004% QG2 ILE 24 - HZ3 TRP 67 9.33 +/- 0.56 0.098% * 0.8150% (0.98 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.30, 7.14, 113.92 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 2.2, residual support = 13.9: QG1 VAL 71 - HZ2 TRP 67 2.68 +/- 0.14 98.723% * 96.8191% (0.37 2.20 13.88) = 99.988% kept QD1 LEU 63 - HZ2 TRP 67 5.62 +/- 0.23 1.273% * 0.8807% (0.37 0.02 1.49) = 0.012% QG1 VAL 7 - HZ2 TRP 67 15.14 +/- 0.67 0.003% * 2.3002% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 85 (0.60, 6.80, 123.50 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 1.48, residual support = 17.7: T QD1 LEU 42 - HH2 TRP 67 4.89 +/- 0.08 33.510% * 96.9623% (0.80 1.50 18.02) = 98.335% kept QD1 ILE 96 - HH2 TRP 67 4.78 +/- 0.23 39.849% * 1.1724% (0.73 0.02 0.02) = 1.414% HB2 LEU 22 - HH2 TRP 67 5.23 +/- 0.60 26.041% * 0.2828% (0.18 0.02 14.86) = 0.223% QG2 ILE 24 - HH2 TRP 67 9.64 +/- 0.55 0.600% * 1.5826% (0.98 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 86 (3.08, 6.36, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.64, residual support = 75.2: O HB3 TRP 67 - HD1 TRP 67 3.34 +/- 0.51 99.822% * 95.4129% (0.25 3.64 75.16) = 99.997% kept HB2 PHE 92 - HD1 TRP 67 10.53 +/- 0.35 0.130% * 1.7572% (0.84 0.02 0.02) = 0.002% HB2 PHE 9 - HD1 TRP 67 14.24 +/- 0.53 0.022% * 1.8867% (0.90 0.02 0.02) = 0.000% QB PHE 32 - HD1 TRP 67 13.87 +/- 0.39 0.026% * 0.9432% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 87 (3.43, 6.36, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.66, residual support = 75.2: O HB2 TRP 67 - HD1 TRP 67 3.13 +/- 0.57 99.653% * 98.7052% (0.99 2.66 75.16) = 99.998% kept HB2 TRP 50 - HD1 TRP 67 9.49 +/- 0.44 0.240% * 0.6920% (0.92 0.02 0.02) = 0.002% HA ILE 24 - HD1 TRP 67 10.54 +/- 0.49 0.100% * 0.3944% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 90 - HD1 TRP 67 17.15 +/- 1.39 0.007% * 0.2084% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 88 (3.80, 6.36, 126.35 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 1.97, residual support = 16.6: HB3 SER 21 - HD1 TRP 67 4.92 +/- 0.26 99.932% * 99.1036% (0.90 1.97 16.63) = 99.999% kept HB3 SER 46 - HD1 TRP 67 16.83 +/- 0.64 0.068% * 0.8964% (0.80 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (4.91, 6.36, 126.35 ppm): 2 chemical-shift based assignments, quality = 0.631, support = 0.0131, residual support = 0.0131: HA ASP- 89 - HD1 TRP 67 21.21 +/- 0.40 27.890% * 82.9833% (0.97 0.02 0.02) = 65.351% kept HA TYR 97 - HD1 TRP 67 18.09 +/- 0.27 72.110% * 17.0167% (0.20 0.02 0.02) = 34.649% Distance limit 5.50 A violated in 20 structures by 15.71 A, eliminated. Peak unassigned. Peak 90 (4.74, 6.36, 126.35 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.19, residual support = 4.93: HA LYS+ 20 - HD1 TRP 67 3.27 +/- 0.59 99.678% * 96.4686% (0.57 3.19 4.93) = 99.998% kept HA ARG+ 53 - HD1 TRP 67 9.81 +/- 0.33 0.235% * 0.6048% (0.57 0.02 0.02) = 0.001% HA LYS+ 55 - HD1 TRP 67 12.00 +/- 0.35 0.068% * 0.9267% (0.87 0.02 0.02) = 0.001% HA ILE 85 - HD1 TRP 67 16.98 +/- 0.48 0.009% * 0.9862% (0.92 0.02 0.02) = 0.000% HA ALA 34 - HD1 TRP 67 18.86 +/- 0.46 0.005% * 0.7758% (0.73 0.02 0.02) = 0.000% HA HIS 99 - HD1 TRP 67 19.12 +/- 0.41 0.005% * 0.2379% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 91 (8.14, 6.36, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HE3 TRP 50 - HD1 TRP 67 12.22 +/- 0.53 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.72 A, eliminated. Peak unassigned. Peak 92 (10.44, 6.36, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.7, residual support = 75.2: O HE1 TRP 67 - HD1 TRP 67 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.70 75.16) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 93 (10.44, 7.14, 113.92 ppm): 1 chemical-shift based assignment, quality = 0.978, support = 1.2, residual support = 75.2: O HE1 TRP 67 - HZ2 TRP 67 2.85 +/- 0.00 100.000% *100.0000% (0.98 1.20 75.16) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.04, 7.14, 113.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 95 (7.15, 6.80, 123.50 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.27, residual support = 75.2: O HZ2 TRP 67 - HH2 TRP 67 2.52 +/- 0.00 99.855% * 96.6291% (0.97 1.27 75.16) = 99.999% kept QD PHE 92 - HH2 TRP 67 7.75 +/- 0.50 0.132% * 0.6491% (0.41 0.02 0.02) = 0.001% HD1 TRP 50 - HH2 TRP 67 11.41 +/- 0.41 0.012% * 1.1465% (0.73 0.02 0.02) = 0.000% HN PHE 32 - HH2 TRP 67 17.68 +/- 0.56 0.001% * 1.5754% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 96 (6.09, 6.80, 123.50 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 75.2: O T HZ3 TRP 67 - HH2 TRP 67 2.44 +/- 0.00 99.914% * 99.0250% (0.98 2.00 75.16) = 99.999% kept QD PHE 9 - HH2 TRP 67 8.06 +/- 0.50 0.086% * 0.9750% (0.97 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (5.47, 6.80, 123.50 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.02, residual support = 0.02: HA TYR 86 - HH2 TRP 67 14.44 +/- 0.36 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.94 A, eliminated. Peak unassigned. Peak 98 (6.79, 6.08, 121.69 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 75.2: O T HH2 TRP 67 - HZ3 TRP 67 2.44 +/- 0.00 99.940% * 99.0099% (0.90 2.00 75.16) = 99.999% kept QD TYR 93 - HZ3 TRP 67 8.43 +/- 0.18 0.060% * 0.9901% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (7.00, 6.08, 121.69 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.01, residual support = 75.2: O HE3 TRP 67 - HZ3 TRP 67 2.49 +/- 0.00 99.957% * 98.4583% (1.00 2.01 75.16) = 100.000% kept HZ2 TRP 50 - HZ3 TRP 67 11.09 +/- 0.48 0.013% * 0.5147% (0.53 0.02 0.02) = 0.000% QE PHE 32 - HZ3 TRP 67 10.05 +/- 0.52 0.025% * 0.1713% (0.18 0.02 0.02) = 0.000% HE ARG+ 90 - HZ3 TRP 67 14.31 +/- 1.00 0.003% * 0.5538% (0.57 0.02 0.02) = 0.000% HD2 HIS 99 - HZ3 TRP 67 16.68 +/- 1.20 0.001% * 0.3019% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 100 (6.09, 7.00, 120.40 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 2.01, residual support = 75.2: O T HZ3 TRP 67 - HE3 TRP 67 2.49 +/- 0.00 99.953% * 98.4380% (0.98 2.01 75.16) = 100.000% kept T QD PHE 9 - HE3 TRP 67 9.04 +/- 0.36 0.046% * 0.9629% (0.97 0.02 0.02) = 0.000% T HZ3 TRP 67 - HD2 HIS 99 16.68 +/- 1.20 0.001% * 0.3019% (0.30 0.02 0.02) = 0.000% T QD PHE 9 - HD2 HIS 99 18.50 +/- 0.95 0.001% * 0.2972% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 101 (4.40, 7.00, 120.40 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 3.54, residual support = 75.2: T HA TRP 67 - HE3 TRP 67 2.92 +/- 0.40 96.187% * 96.8832% (0.22 3.54 75.16) = 99.990% kept HA1 GLY 98 - HD2 HIS 99 5.81 +/- 1.20 3.802% * 0.2345% (0.10 0.02 0.02) = 0.010% HA ASN 29 - HE3 TRP 67 14.87 +/- 0.56 0.008% * 1.4928% (0.61 0.02 0.02) = 0.000% HA1 GLY 98 - HE3 TRP 67 18.45 +/- 0.27 0.002% * 0.7596% (0.31 0.02 0.02) = 0.000% T HA TRP 67 - HD2 HIS 99 20.64 +/- 1.38 0.001% * 0.1691% (0.07 0.02 0.02) = 0.000% HA ASN 29 - HD2 HIS 99 29.65 +/- 1.22 0.000% * 0.4607% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.84, 7.00, 120.40 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB MET 54 - HE3 TRP 67 8.09 +/- 0.45 36.439% * 9.1969% (0.84 0.02 0.02) = 38.717% HB3 LYS+ 11 - HE3 TRP 67 9.00 +/- 1.18 23.768% * 10.4156% (0.95 0.02 0.02) = 28.600% QB LYS+ 72 - HE3 TRP 67 9.16 +/- 0.34 17.326% * 7.9954% (0.73 0.02 0.02) = 16.004% HB ILE 24 - HE3 TRP 67 10.42 +/- 0.42 7.826% * 7.1228% (0.65 0.02 0.02) = 6.440% HG3 PRO 33 - HE3 TRP 67 12.77 +/- 0.40 2.289% * 10.9862% (1.00 0.02 0.02) = 2.905% QE MET 10 - HE3 TRP 67 12.13 +/- 0.76 3.459% * 7.1228% (0.65 0.02 0.02) = 2.846% HD3 PRO 25 - HE3 TRP 67 11.70 +/- 0.45 3.880% * 4.1324% (0.38 0.02 0.02) = 1.852% HB3 PRO 33 - HE3 TRP 67 15.51 +/- 0.43 0.712% * 10.6260% (0.97 0.02 0.02) = 0.874% HB3 ARG+ 90 - HE3 TRP 67 15.15 +/- 0.37 0.810% * 8.8166% (0.80 0.02 0.02) = 0.825% QE MET 10 - HD2 HIS 99 12.98 +/- 1.21 2.444% * 2.1984% (0.20 0.02 0.02) = 0.621% QB LYS+ 72 - HD2 HIS 99 16.20 +/- 1.51 0.645% * 2.4677% (0.22 0.02 0.02) = 0.184% HB3 LYS+ 11 - HD2 HIS 99 18.84 +/- 1.04 0.231% * 3.2148% (0.29 0.02 0.02) = 0.086% QB MET 54 - HD2 HIS 99 24.16 +/- 1.20 0.051% * 2.8386% (0.26 0.02 0.02) = 0.017% HB ILE 24 - HD2 HIS 99 25.73 +/- 1.24 0.035% * 2.1984% (0.20 0.02 0.02) = 0.009% HD3 PRO 25 - HD2 HIS 99 24.19 +/- 1.21 0.051% * 1.2755% (0.12 0.02 0.02) = 0.008% HG3 PRO 33 - HD2 HIS 99 30.59 +/- 1.24 0.012% * 3.3909% (0.31 0.02 0.02) = 0.005% HB3 ARG+ 90 - HD2 HIS 99 30.18 +/- 1.38 0.013% * 2.7212% (0.25 0.02 0.02) = 0.004% HB3 PRO 33 - HD2 HIS 99 33.35 +/- 1.24 0.007% * 3.2797% (0.30 0.02 0.02) = 0.003% Peak unassigned. Peak 103 (1.05, 7.00, 120.40 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.75, residual support = 63.4: T QG1 VAL 52 - HE3 TRP 67 4.11 +/- 0.17 99.829% * 98.5017% (0.65 4.75 63.39) = 99.999% kept HG13 ILE 85 - HE3 TRP 67 12.99 +/- 0.47 0.105% * 0.6066% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 56 - HE3 TRP 67 15.90 +/- 1.29 0.035% * 0.4405% (0.69 0.02 0.02) = 0.000% HG13 ILE 85 - HD2 HIS 99 17.26 +/- 1.53 0.022% * 0.1872% (0.29 0.02 0.02) = 0.000% T QG1 VAL 52 - HD2 HIS 99 19.97 +/- 1.13 0.008% * 0.1280% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 56 - HD2 HIS 99 32.84 +/- 1.53 0.000% * 0.1360% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 104 (0.89, 7.00, 120.40 ppm): 6 chemical-shift based assignments, quality = 0.393, support = 0.013, residual support = 0.013: QD1 ILE 85 - HE3 TRP 67 11.29 +/- 0.50 58.008% * 22.2975% (0.61 0.02 0.02) = 64.826% kept QD1 LEU 26 - HE3 TRP 67 13.86 +/- 0.41 16.944% * 19.3415% (0.53 0.02 0.02) = 16.425% QD2 LEU 26 - HE3 TRP 67 16.05 +/- 0.63 7.207% * 34.7757% (0.95 0.02 0.02) = 12.561% QD1 ILE 85 - HD2 HIS 99 14.19 +/- 1.40 17.004% * 6.8821% (0.19 0.02 0.02) = 5.865% QD2 LEU 26 - HD2 HIS 99 27.18 +/- 1.08 0.304% * 10.7334% (0.29 0.02 0.02) = 0.163% QD1 LEU 26 - HD2 HIS 99 24.76 +/- 1.06 0.534% * 5.9697% (0.16 0.02 0.02) = 0.160% Distance limit 5.50 A violated in 20 structures by 5.79 A, eliminated. Peak unassigned. Peak 105 (0.59, 7.00, 120.40 ppm): 10 chemical-shift based assignments, quality = 0.223, support = 2.96, residual support = 18.0: T QD1 LEU 42 - HE3 TRP 67 1.90 +/- 0.12 99.499% * 95.7799% (0.22 2.96 18.02) = 99.997% kept QD2 LEU 22 - HE3 TRP 67 5.41 +/- 0.53 0.226% * 0.8090% (0.28 0.02 14.86) = 0.002% QD2 LEU 63 - HE3 TRP 67 5.52 +/- 0.29 0.208% * 0.4489% (0.15 0.02 1.49) = 0.001% QD1 ILE 96 - HE3 TRP 67 6.94 +/- 0.31 0.044% * 0.5096% (0.18 0.02 0.02) = 0.000% QG2 ILE 24 - HE3 TRP 67 9.19 +/- 0.39 0.009% * 1.3045% (0.45 0.02 0.02) = 0.000% QD1 ILE 96 - HD2 HIS 99 9.00 +/- 1.02 0.013% * 0.1573% (0.05 0.02 0.02) = 0.000% T QD2 LEU 22 - HD2 HIS 99 16.18 +/- 1.00 0.000% * 0.2497% (0.09 0.02 0.02) = 0.000% T QD1 LEU 42 - HD2 HIS 99 15.92 +/- 1.21 0.000% * 0.1999% (0.07 0.02 0.02) = 0.000% QG2 ILE 24 - HD2 HIS 99 21.04 +/- 1.02 0.000% * 0.4026% (0.14 0.02 0.02) = 0.000% T QD2 LEU 63 - HD2 HIS 99 20.96 +/- 1.04 0.000% * 0.1386% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 106 (0.28, 7.00, 120.40 ppm): 2 chemical-shift based assignments, quality = 0.443, support = 0.0198, residual support = 0.0198: T QG1 VAL 7 - HE3 TRP 67 13.21 +/- 0.76 96.074% * 76.4148% (0.45 0.02 0.02) = 98.754% kept QG1 VAL 7 - HD2 HIS 99 22.67 +/- 1.20 3.926% * 23.5852% (0.14 0.02 0.02) = 1.246% Distance limit 5.50 A violated in 20 structures by 7.71 A, eliminated. Peak unassigned. Peak 107 (0.22, 6.08, 121.69 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 1.5, residual support = 4.44: QG2 VAL 94 - HZ3 TRP 67 1.99 +/- 0.27 97.868% * 98.9249% (0.34 1.50 4.44) = 99.976% kept QD1 LEU 22 - HZ3 TRP 67 4.43 +/- 0.99 2.132% * 1.0751% (0.28 0.02 14.86) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (0.94, 6.08, 121.69 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 29.3: QD2 LEU 82 - HZ3 TRP 67 2.87 +/- 0.28 97.569% * 96.4835% (0.95 2.25 29.29) = 99.977% kept QG2 VAL 52 - HZ3 TRP 67 5.48 +/- 0.16 2.332% * 0.9046% (1.00 0.02 63.39) = 0.022% QG2 ILE 14 - HZ3 TRP 67 10.39 +/- 0.51 0.049% * 0.7573% (0.84 0.02 0.02) = 0.000% HB3 ARG+ 48 - HZ3 TRP 67 13.23 +/- 0.93 0.013% * 0.8887% (0.98 0.02 0.02) = 0.000% QG2 ILE 85 - HZ3 TRP 67 11.11 +/- 0.30 0.034% * 0.1794% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 56 - HZ3 TRP 67 16.72 +/- 1.37 0.003% * 0.7865% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.56, 7.14, 113.92 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 0.75, residual support = 14.9: T QD2 LEU 22 - HZ2 TRP 67 3.26 +/- 0.68 99.311% * 97.0748% (0.87 0.75 14.86) = 99.979% kept T QD2 LEU 63 - HZ2 TRP 67 8.09 +/- 0.20 0.689% * 2.9252% (0.98 0.02 1.49) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 110 (1.25, 7.14, 113.92 ppm): 5 chemical-shift based assignments, quality = 0.374, support = 2.31, residual support = 29.3: T QD1 LEU 82 - HZ2 TRP 67 1.95 +/- 0.18 99.678% * 97.4188% (0.37 2.31 29.29) = 99.996% kept HB3 LEU 82 - HZ2 TRP 67 5.29 +/- 0.31 0.265% * 1.2721% (0.56 0.02 29.29) = 0.003% HB3 LEU 63 - HZ2 TRP 67 7.05 +/- 0.38 0.057% * 0.3041% (0.14 0.02 1.49) = 0.000% HB3 LYS+ 56 - HZ2 TRP 67 17.65 +/- 0.63 0.000% * 0.5603% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 56 - HZ2 TRP 67 17.71 +/- 0.90 0.000% * 0.4447% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 111 (0.25, 6.80, 123.50 ppm): 2 chemical-shift based assignments, quality = 0.797, support = 1.49, residual support = 4.42: QG2 VAL 94 - HH2 TRP 67 3.37 +/- 0.34 73.278% * 98.5762% (0.80 1.50 4.44) = 99.476% kept QD1 LEU 22 - HH2 TRP 67 4.41 +/- 0.94 26.722% * 1.4238% (0.87 0.02 14.86) = 0.524% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 112 (0.31, 6.80, 123.50 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 1.78, residual support = 13.9: QG1 VAL 71 - HH2 TRP 67 3.19 +/- 0.28 95.468% * 97.4141% (0.95 1.78 13.88) = 99.950% kept QD1 LEU 63 - HH2 TRP 67 5.67 +/- 0.25 3.823% * 1.0923% (0.95 0.02 1.49) = 0.045% QD1 ILE 24 - HH2 TRP 67 7.60 +/- 0.38 0.691% * 0.7004% (0.61 0.02 0.02) = 0.005% QG1 VAL 7 - HH2 TRP 67 14.00 +/- 0.75 0.017% * 0.7932% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 113 (0.93, 6.80, 123.50 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 3.86, residual support = 29.3: T QD2 LEU 82 - HH2 TRP 67 1.69 +/- 0.04 99.977% * 96.7598% (0.38 3.86 29.29) = 100.000% kept QG2 VAL 52 - HH2 TRP 67 7.28 +/- 0.17 0.016% * 0.8096% (0.61 0.02 63.39) = 0.000% T QG2 ILE 14 - HH2 TRP 67 8.72 +/- 0.54 0.006% * 0.3328% (0.25 0.02 0.02) = 0.000% QD1 LEU 26 - HH2 TRP 67 13.82 +/- 0.50 0.000% * 0.8096% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 48 - HH2 TRP 67 15.09 +/- 0.88 0.000% * 0.9169% (0.69 0.02 0.02) = 0.000% T HG3 LYS+ 56 - HH2 TRP 67 17.42 +/- 1.32 0.000% * 0.3711% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (1.25, 6.80, 123.50 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 29.3: T QD1 LEU 82 - HH2 TRP 67 1.72 +/- 0.07 98.125% * 97.9710% (0.38 2.96 29.29) = 99.981% kept HB3 LEU 82 - HH2 TRP 67 3.60 +/- 0.42 1.863% * 1.0000% (0.57 0.02 29.29) = 0.019% HB3 LEU 63 - HH2 TRP 67 7.89 +/- 0.43 0.011% * 0.2390% (0.14 0.02 1.49) = 0.000% HB3 LYS+ 56 - HH2 TRP 67 18.44 +/- 0.78 0.000% * 0.4404% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 56 - HH2 TRP 67 18.13 +/- 0.96 0.000% * 0.3495% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 115 (9.40, 6.36, 126.35 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.15, residual support = 23.7: HN GLU- 68 - HD1 TRP 67 3.85 +/- 0.40 99.972% * 99.6051% (0.84 4.15 23.70) = 100.000% kept HN TYR 97 - HD1 TRP 67 15.42 +/- 0.30 0.028% * 0.3949% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 116 (11.63, 7.02, 113.41 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.0, residual support = 75.1: O HE1 TRP 50 - HZ2 TRP 50 2.85 +/- 0.00 100.000% *100.0000% (0.98 1.00 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 117 (11.63, 7.16, 126.61 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.5, residual support = 75.1: O HE1 TRP 50 - HD1 TRP 50 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.50 75.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (5.26, 6.79, 133.34 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 4.51, residual support = 59.9: HA TYR 93 - QD TYR 93 1.84 +/- 0.08 99.990% * 98.6678% (0.89 4.51 59.88) = 100.000% kept HA ARG+ 90 - QD TYR 93 9.22 +/- 0.26 0.007% * 0.1215% (0.25 0.02 0.02) = 0.000% HA VAL 52 - QD TYR 93 11.51 +/- 0.26 0.002% * 0.4372% (0.89 0.02 0.02) = 0.000% HA THR 39 - QD TYR 93 12.76 +/- 0.36 0.001% * 0.2957% (0.60 0.02 0.02) = 0.000% HA PHE 62 - QD TYR 93 16.01 +/- 0.24 0.000% * 0.4778% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 119 (1.61, 6.79, 133.34 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 77.3: HG LEU 43 - QD TYR 93 3.42 +/- 1.00 91.517% * 99.2759% (0.99 7.00 77.30) = 99.974% kept HB VAL 94 - QD TYR 93 5.90 +/- 0.66 8.146% * 0.2779% (0.97 0.02 64.33) = 0.025% HB ILE 96 - QD TYR 93 10.51 +/- 0.26 0.236% * 0.2736% (0.96 0.02 0.02) = 0.001% QG LYS+ 80 - QD TYR 93 12.74 +/- 0.47 0.088% * 0.0561% (0.20 0.02 0.02) = 0.000% QB LEU 26 - QD TYR 93 17.18 +/- 0.27 0.013% * 0.1165% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 120 (2.11, 6.79, 133.34 ppm): 8 chemical-shift based assignments, quality = 0.482, support = 3.87, residual support = 19.1: HB ILE 85 - QD TYR 93 2.38 +/- 0.24 99.957% * 96.1978% (0.48 3.87 19.11) = 100.000% kept QB MET 10 - QD TYR 93 10.02 +/- 0.43 0.021% * 0.7814% (0.76 0.02 0.02) = 0.000% HB2 ASN 74 - QD TYR 93 10.39 +/- 0.41 0.016% * 0.4203% (0.41 0.02 0.02) = 0.000% HG2 MET 54 - QD TYR 93 13.07 +/- 0.81 0.005% * 0.2276% (0.22 0.02 0.02) = 0.000% HB3 MET 101 - QD TYR 93 17.58 +/- 1.97 0.001% * 0.5379% (0.52 0.02 0.02) = 0.000% HB3 PRO 37 - QD TYR 93 17.69 +/- 0.39 0.001% * 0.4977% (0.48 0.02 0.02) = 0.000% HB2 MET 1 - QD TYR 93 21.60 +/- 1.74 0.000% * 0.9170% (0.89 0.02 0.02) = 0.000% HB2 GLU- 16 - QD TYR 93 20.78 +/- 0.44 0.000% * 0.4203% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (0.94, 6.79, 133.34 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 0.0132, residual support = 0.0132: QG2 VAL 52 - QD TYR 93 7.21 +/- 0.16 63.017% * 22.1554% (0.97 0.02 0.02) = 66.027% kept T QD2 LEU 82 - QD TYR 93 8.33 +/- 0.36 26.996% * 18.8796% (0.83 0.02 0.02) = 24.103% HB3 ARG+ 48 - QD TYR 93 10.13 +/- 0.53 8.571% * 22.5528% (0.99 0.02 0.02) = 9.141% T QG2 ILE 14 - QD TYR 93 16.00 +/- 0.43 0.532% * 15.5261% (0.68 0.02 0.02) = 0.391% T HG3 LYS+ 56 - QD TYR 93 18.16 +/- 1.11 0.268% * 16.4131% (0.72 0.02 0.02) = 0.208% QD1 LEU 26 - QD TYR 93 15.60 +/- 0.23 0.616% * 4.4731% (0.20 0.02 0.02) = 0.130% Distance limit 5.50 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 122 (1.13, 6.79, 133.34 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 7.27, residual support = 77.3: T HB3 LEU 43 - QD TYR 93 3.25 +/- 0.51 81.972% * 97.8369% (0.41 7.27 77.30) = 99.961% kept HG13 ILE 95 - QD TYR 93 4.42 +/- 0.36 17.636% * 0.1632% (0.25 0.02 4.91) = 0.036% HG3 ARG+ 88 - QD TYR 93 11.31 +/- 1.75 0.299% * 0.6041% (0.91 0.02 0.02) = 0.002% HG3 ARG+ 48 - QD TYR 93 11.74 +/- 0.92 0.047% * 0.3969% (0.60 0.02 0.02) = 0.000% QG2 VAL 65 - QD TYR 93 13.61 +/- 0.35 0.019% * 0.6545% (0.99 0.02 0.02) = 0.000% QG2 ILE 38 - QD TYR 93 12.85 +/- 0.96 0.028% * 0.3443% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 123 (2.72, 6.66, 118.07 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 TYR 97 - QE TYR 93 13.98 +/- 0.63 53.789% * 29.5522% (0.83 0.02 0.02) = 49.336% HB2 ASN 100 - QE TYR 93 14.85 +/- 0.78 37.874% * 35.3804% (0.99 0.02 0.02) = 41.590% QB ASP- 78 - QE TYR 93 19.06 +/- 0.37 8.336% * 35.0673% (0.98 0.02 0.02) = 9.073% Peak unassigned. Peak 124 (0.83, 6.66, 118.07 ppm): 5 chemical-shift based assignments, quality = 0.639, support = 3.85, residual support = 77.1: T QD2 LEU 43 - QE TYR 93 4.31 +/- 0.14 49.357% * 98.4080% (0.64 3.86 77.30) = 99.717% kept QD1 ILE 95 - QE TYR 93 4.34 +/- 0.55 50.176% * 0.2688% (0.34 0.02 4.91) = 0.277% QG2 VAL 40 - QE TYR 93 9.68 +/- 0.50 0.412% * 0.7067% (0.89 0.02 0.02) = 0.006% QD1 ILE 14 - QE TYR 93 17.47 +/- 0.30 0.011% * 0.5098% (0.64 0.02 0.02) = 0.000% HG13 ILE 24 - QE TYR 93 13.88 +/- 0.40 0.044% * 0.1067% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.95, 6.66, 118.07 ppm): 7 chemical-shift based assignments, quality = 0.443, support = 0.748, residual support = 19.1: QG2 ILE 85 - QE TYR 93 4.52 +/- 0.30 95.016% * 77.7901% (0.44 0.75 19.11) = 99.740% kept QG2 VAL 52 - QE TYR 93 8.38 +/- 0.18 2.496% * 3.8648% (0.83 0.02 0.02) = 0.130% HB3 ARG+ 48 - QE TYR 93 9.32 +/- 0.55 1.393% * 3.5361% (0.76 0.02 0.02) = 0.066% QD2 LEU 82 - QE TYR 93 9.89 +/- 0.41 0.974% * 4.5353% (0.97 0.02 0.02) = 0.060% QG2 ILE 14 - QE TYR 93 17.68 +/- 0.40 0.028% * 4.6167% (0.99 0.02 0.02) = 0.002% QG2 THR 64 - QE TYR 93 14.90 +/- 0.22 0.078% * 1.0301% (0.22 0.02 0.02) = 0.001% HG3 LYS+ 56 - QE TYR 93 19.84 +/- 1.11 0.015% * 4.6270% (0.99 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (1.61, 6.66, 118.07 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 77.3: HG LEU 43 - QE TYR 93 3.19 +/- 0.55 98.964% * 98.7741% (0.99 4.12 77.30) = 99.995% kept HB VAL 94 - QE TYR 93 7.42 +/- 0.62 0.945% * 0.4704% (0.97 0.02 64.33) = 0.005% HB ILE 96 - QE TYR 93 11.61 +/- 0.41 0.065% * 0.4632% (0.96 0.02 0.02) = 0.000% QG LYS+ 80 - QE TYR 93 14.12 +/- 0.55 0.022% * 0.0950% (0.20 0.02 0.02) = 0.000% QB LEU 26 - QE TYR 93 18.90 +/- 0.31 0.003% * 0.1973% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 127 (4.77, 6.66, 118.07 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 0.0197, residual support = 18.8: HA ILE 85 - QE TYR 93 6.75 +/- 0.29 99.493% * 16.3717% (0.25 0.02 19.11) = 98.609% kept HA THR 64 - QE TYR 93 17.95 +/- 0.23 0.295% * 63.3635% (0.96 0.02 0.02) = 1.131% HA LYS+ 55 - QE TYR 93 18.96 +/- 0.32 0.212% * 20.2648% (0.31 0.02 0.02) = 0.260% Distance limit 5.50 A violated in 20 structures by 1.25 A, eliminated. Peak unassigned. Peak 128 (8.01, 6.79, 133.34 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 6.8, residual support = 11.8: HN ASP- 44 - QD TYR 93 4.92 +/- 0.40 80.435% * 98.9775% (0.99 6.80 11.77) = 99.988% kept HN ASP- 87 - QD TYR 93 6.43 +/- 0.71 19.104% * 0.0450% (0.15 0.02 0.02) = 0.011% HD21 ASN 69 - QD TYR 93 14.40 +/- 0.75 0.144% * 0.2004% (0.68 0.02 0.02) = 0.000% HN PHE 28 - QD TYR 93 15.02 +/- 0.33 0.107% * 0.1095% (0.37 0.02 0.02) = 0.000% HN LEU 26 - QD TYR 93 17.76 +/- 0.36 0.039% * 0.2911% (0.99 0.02 0.02) = 0.000% HN SER 18 - QD TYR 93 16.61 +/- 0.40 0.058% * 0.1769% (0.60 0.02 0.02) = 0.000% HN THR 4 - QD TYR 93 16.28 +/- 1.01 0.072% * 0.0900% (0.31 0.02 0.02) = 0.000% HN ALA 34 - QD TYR 93 17.65 +/- 0.37 0.041% * 0.1095% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 129 (8.56, 6.79, 133.34 ppm): 3 chemical-shift based assignments, quality = 0.828, support = 7.46, residual support = 64.3: HN VAL 94 - QD TYR 93 3.58 +/- 0.22 99.008% * 99.4155% (0.83 7.46 64.33) = 99.997% kept HN PHE 9 - QD TYR 93 7.85 +/- 0.24 0.935% * 0.3078% (0.96 0.02 0.10) = 0.003% HN ASP- 73 - QD TYR 93 12.52 +/- 0.35 0.057% * 0.2767% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (9.25, 6.79, 133.34 ppm): 6 chemical-shift based assignments, quality = 0.153, support = 9.02, residual support = 77.3: HN LEU 43 - QD TYR 93 2.70 +/- 0.15 99.699% * 95.5646% (0.15 9.02 77.30) = 99.996% kept HN GLN 83 - QD TYR 93 7.41 +/- 0.30 0.241% * 1.0991% (0.79 0.02 0.02) = 0.003% HN ARG+ 90 - QD TYR 93 9.59 +/- 0.43 0.056% * 1.3696% (0.99 0.02 0.02) = 0.001% HN LYS+ 55 - QD TYR 93 15.98 +/- 0.27 0.002% * 1.1906% (0.86 0.02 0.02) = 0.000% HN GLY 58 - QD TYR 93 23.38 +/- 0.24 0.000% * 0.5643% (0.41 0.02 0.02) = 0.000% HN ARG+ 57 - QD TYR 93 20.27 +/- 0.36 0.001% * 0.2118% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 131 (9.55, 6.79, 133.34 ppm): 2 chemical-shift based assignments, quality = 0.247, support = 5.33, residual support = 59.9: HN TYR 93 - QD TYR 93 3.88 +/- 0.10 96.383% * 99.6663% (0.25 5.33 59.88) = 99.987% kept HN LEU 42 - QD TYR 93 6.73 +/- 0.21 3.617% * 0.3337% (0.22 0.02 27.04) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 132 (7.97, 6.66, 118.07 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 4 - QE TYR 93 16.96 +/- 1.15 24.799% * 38.1287% (0.44 0.02 0.02) = 42.736% HD21 ASN 69 - QE TYR 93 15.01 +/- 0.80 49.047% * 13.1221% (0.15 0.02 0.02) = 29.089% HN ALA 34 - QE TYR 93 18.95 +/- 0.52 12.142% * 31.9187% (0.37 0.02 0.02) = 17.517% HN SER 18 - QE TYR 93 18.51 +/- 0.40 14.012% * 16.8305% (0.20 0.02 0.02) = 10.659% Peak unassigned. Peak 133 (8.98, 6.66, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.142, support = 0.0164, residual support = 4.03: HN ILE 95 - QE TYR 93 8.02 +/- 0.38 82.091% * 50.0000% (0.17 0.02 4.91) = 82.091% kept HN THR 51 - QE TYR 93 10.41 +/- 0.28 17.909% * 50.0000% (0.17 0.02 0.02) = 17.909% Distance limit 5.50 A violated in 20 structures by 2.52 A, eliminated. Peak unassigned. Peak 134 (4.85, 6.96, 133.34 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 0.02, residual support = 0.02: HA ASP- 78 - QD TYR 97 11.84 +/- 0.31 100.000% *100.0000% (0.52 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.34 A, eliminated. Peak unassigned. Peak 135 (5.07, 6.96, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.681, support = 0.0199, residual support = 0.0199: HA LYS+ 80 - QD TYR 97 7.12 +/- 0.22 99.185% * 25.1909% (0.69 0.02 0.02) = 99.306% kept HA1 GLY 66 - QD TYR 97 18.70 +/- 0.31 0.305% * 31.8112% (0.87 0.02 0.02) = 0.386% HA LYS+ 56 - QD TYR 97 21.70 +/- 0.41 0.125% * 33.8534% (0.92 0.02 0.02) = 0.168% HA VAL 40 - QD TYR 97 17.99 +/- 0.34 0.385% * 9.1445% (0.25 0.02 0.02) = 0.140% Distance limit 5.50 A violated in 20 structures by 1.62 A, eliminated. Peak unassigned. Peak 136 (4.40, 6.96, 133.34 ppm): 3 chemical-shift based assignments, quality = 0.486, support = 2.49, residual support = 9.95: HA1 GLY 98 - QD TYR 97 4.84 +/- 0.11 99.842% * 98.7192% (0.49 2.49 9.95) = 99.999% kept HA TRP 67 - QD TYR 97 14.78 +/- 0.28 0.125% * 0.6113% (0.37 0.02 0.02) = 0.001% HA ASN 29 - QD TYR 97 18.50 +/- 0.64 0.033% * 0.6696% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 137 (2.99, 6.96, 133.34 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 3.83, residual support = 46.1: O HB2 TYR 97 - QD TYR 97 2.34 +/- 0.02 99.932% * 97.9374% (0.83 3.83 46.07) = 100.000% kept QE LYS+ 11 - QD TYR 97 8.44 +/- 0.99 0.064% * 0.4906% (0.80 0.02 0.02) = 0.000% QE LYS+ 72 - QD TYR 97 13.89 +/- 0.30 0.002% * 0.5314% (0.87 0.02 0.02) = 0.000% QE LYS+ 20 - QD TYR 97 18.00 +/- 0.68 0.000% * 0.5655% (0.92 0.02 0.02) = 0.000% HB3 ASN 69 - QD TYR 97 18.53 +/- 0.45 0.000% * 0.3223% (0.52 0.02 0.02) = 0.000% HA ARG+ 88 - QD TYR 97 16.86 +/- 0.54 0.001% * 0.1528% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 138 (2.66, 6.96, 133.34 ppm): 5 chemical-shift based assignments, quality = 0.222, support = 0.749, residual support = 5.45: HG2 MET 10 - QD TYR 97 3.99 +/- 0.22 96.915% * 84.0054% (0.22 0.75 5.46) = 99.900% kept QG MET 101 - QD TYR 97 11.14 +/- 2.16 2.933% * 2.5090% (0.25 0.02 0.02) = 0.090% HB3 ASP- 73 - QD TYR 97 13.59 +/- 0.30 0.064% * 6.9116% (0.69 0.02 0.02) = 0.005% HD2 PRO 25 - QD TYR 97 13.09 +/- 0.49 0.081% * 3.7764% (0.37 0.02 0.02) = 0.004% QB ASP- 3 - QD TYR 97 20.30 +/- 1.47 0.007% * 2.7976% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 139 (1.80, 6.96, 133.34 ppm): 8 chemical-shift based assignments, quality = 0.222, support = 2.0, residual support = 5.46: QE MET 10 - QD TYR 97 3.99 +/- 0.65 95.392% * 85.9431% (0.22 2.00 5.46) = 99.949% kept HG LEU 82 - QD TYR 97 7.08 +/- 0.31 4.294% * 0.7639% (0.20 0.02 0.23) = 0.040% HG LEU 42 - QD TYR 97 12.05 +/- 0.37 0.162% * 3.7838% (0.98 0.02 0.02) = 0.007% HD3 PRO 25 - QD TYR 97 13.62 +/- 0.48 0.079% * 1.7307% (0.45 0.02 0.02) = 0.002% HB3 LYS+ 17 - QD TYR 97 15.98 +/- 1.17 0.033% * 2.4972% (0.65 0.02 0.02) = 0.001% HB ILE 24 - QD TYR 97 15.80 +/- 0.39 0.032% * 0.8594% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 53 - QD TYR 97 20.76 +/- 0.51 0.006% * 3.8261% (0.99 0.02 0.02) = 0.000% HD2 LYS+ 55 - QD TYR 97 23.69 +/- 0.55 0.003% * 0.5956% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.95, 6.96, 133.34 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 0.75, residual support = 11.0: HB3 GLN 83 - QD TYR 97 3.40 +/- 0.41 99.954% * 92.5303% (0.87 0.75 11.02) = 99.999% kept HB3 GLU- 77 - QD TYR 97 13.50 +/- 0.60 0.035% * 2.6909% (0.94 0.02 0.02) = 0.001% HB3 TYR 31 - QD TYR 97 17.77 +/- 0.73 0.006% * 0.7909% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 53 - QD TYR 97 21.28 +/- 0.36 0.002% * 1.7253% (0.61 0.02 0.02) = 0.000% HB VAL 65 - QD TYR 97 22.00 +/- 0.29 0.002% * 1.3846% (0.49 0.02 0.02) = 0.000% QG PRO 37 - QD TYR 97 23.85 +/- 0.33 0.001% * 0.8780% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (0.51, 6.96, 133.34 ppm): 2 chemical-shift based assignments, quality = 0.447, support = 1.09, residual support = 16.2: T QG2 ILE 95 - QD TYR 97 3.46 +/- 0.23 99.958% * 96.5576% (0.45 1.09 16.17) = 99.999% kept T QG2 VAL 7 - QD TYR 97 12.83 +/- 0.45 0.042% * 3.4424% (0.87 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 142 (0.82, 6.96, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 0.0142, residual support = 0.0142: QD1 ILE 14 - QD TYR 97 11.34 +/- 0.35 47.820% * 45.2824% (0.98 0.02 0.02) = 71.060% kept HG13 ILE 24 - QD TYR 97 13.30 +/- 0.39 18.472% * 20.7117% (0.45 0.02 0.02) = 12.555% QD2 LEU 43 - QD TYR 97 12.76 +/- 0.22 23.587% * 11.5194% (0.25 0.02 0.02) = 8.916% QG2 VAL 40 - QD TYR 97 14.73 +/- 0.58 10.121% * 22.4866% (0.49 0.02 0.02) = 7.469% Distance limit 5.50 A violated in 20 structures by 5.84 A, eliminated. Peak unassigned. Peak 143 (6.74, 6.96, 133.34 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 3.08, residual support = 46.1: O QE TYR 97 - QD TYR 97 2.26 +/- 0.00 99.996% * 99.2359% (0.99 3.08 46.07) = 100.000% kept HN ASN 74 - QD TYR 97 12.55 +/- 0.26 0.003% * 0.5833% (0.89 0.02 0.02) = 0.000% QE TYR 31 - QD TYR 97 16.04 +/- 0.86 0.001% * 0.1808% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 144 (6.97, 6.74, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 3.08, residual support = 46.1: O QD TYR 97 - QE TYR 97 2.26 +/- 0.00 97.401% * 97.5039% (0.90 3.08 46.07) = 99.996% kept HE ARG+ 90 - QE TYR 31 6.06 +/- 1.16 2.595% * 0.1461% (0.21 0.02 0.02) = 0.004% HH2 TRP 50 - QE TYR 97 15.25 +/- 0.49 0.001% * 0.5655% (0.80 0.02 0.02) = 0.000% HN PHE 70 - QE TYR 97 16.66 +/- 0.32 0.001% * 0.7062% (1.00 0.02 0.02) = 0.000% HE ARG+ 90 - QE TYR 97 15.97 +/- 0.42 0.001% * 0.4284% (0.61 0.02 0.02) = 0.000% QD TYR 97 - QE TYR 31 16.04 +/- 0.86 0.001% * 0.2160% (0.31 0.02 0.02) = 0.000% HN PHE 70 - QE TYR 31 20.74 +/- 1.66 0.000% * 0.2409% (0.34 0.02 0.02) = 0.000% HH2 TRP 50 - QE TYR 31 21.86 +/- 1.62 0.000% * 0.1929% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 145 (8.69, 6.96, 133.34 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 3.49, residual support = 9.95: HN GLY 98 - QD TYR 97 2.83 +/- 0.10 99.991% * 99.5171% (0.94 3.49 9.95) = 100.000% kept HN ASP- 78 - QD TYR 97 13.37 +/- 0.26 0.009% * 0.3899% (0.65 0.02 0.02) = 0.000% HN LYS+ 56 - QD TYR 97 23.18 +/- 0.39 0.000% * 0.0930% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 146 (9.32, 6.96, 133.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 148 (9.30, 6.74, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 0.0176, residual support = 0.0176: HN LEU 43 - QE TYR 97 12.28 +/- 0.26 71.341% * 74.5652% (0.69 0.02 0.02) = 87.948% kept HN LEU 43 - QE TYR 31 14.51 +/- 1.49 28.659% * 25.4348% (0.23 0.02 0.02) = 12.052% Distance limit 5.50 A violated in 20 structures by 6.78 A, eliminated. Peak unassigned. Peak 149 (5.09, 6.74, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.606, support = 2.24, residual support = 11.0: HA GLN 83 - QE TYR 97 4.63 +/- 0.17 98.536% * 97.0793% (0.61 2.24 11.02) = 99.994% kept HA VAL 40 - QE TYR 31 11.25 +/- 1.36 0.953% * 0.4498% (0.31 0.02 0.02) = 0.004% HA GLN 83 - QE TYR 31 12.86 +/- 1.10 0.263% * 0.2955% (0.21 0.02 0.02) = 0.001% HA VAL 40 - QE TYR 97 17.22 +/- 0.36 0.038% * 1.3186% (0.92 0.02 0.02) = 0.001% HA LYS+ 56 - QE TYR 31 14.21 +/- 1.23 0.158% * 0.1215% (0.09 0.02 0.02) = 0.000% HA1 GLY 66 - QE TYR 97 19.12 +/- 0.34 0.020% * 0.2827% (0.20 0.02 0.02) = 0.000% HA LYS+ 56 - QE TYR 97 21.61 +/- 0.42 0.010% * 0.3562% (0.25 0.02 0.02) = 0.000% HA1 GLY 66 - QE TYR 31 19.65 +/- 1.71 0.022% * 0.0964% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 150 (0.49, 6.74, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.248, support = 2.31, residual support = 23.0: T QG2 VAL 7 - QE TYR 31 3.71 +/- 0.87 99.787% * 97.5255% (0.25 2.31 22.99) = 99.995% kept T QG2 VAL 7 - QE TYR 97 11.40 +/- 0.41 0.213% * 2.4745% (0.73 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 151 (0.85, 6.74, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.865, support = 2.97, residual support = 16.1: QD1 ILE 95 - QE TYR 97 4.76 +/- 0.09 34.234% * 97.5190% (0.87 2.97 16.17) = 99.765% kept QD1 ILE 85 - QE TYR 97 4.27 +/- 0.41 63.865% * 0.1167% (0.15 0.02 0.02) = 0.223% QG2 VAL 40 - QE TYR 31 10.43 +/- 1.42 0.831% * 0.2313% (0.31 0.02 0.02) = 0.006% QD2 LEU 43 - QE TYR 97 12.33 +/- 0.29 0.113% * 0.7561% (1.00 0.02 0.02) = 0.003% QD1 ILE 95 - QE TYR 31 11.82 +/- 0.98 0.182% * 0.2237% (0.30 0.02 0.02) = 0.001% QD2 LEU 43 - QE TYR 31 12.60 +/- 1.23 0.136% * 0.2579% (0.34 0.02 0.02) = 0.001% QG2 VAL 40 - QE TYR 97 14.36 +/- 0.59 0.046% * 0.6781% (0.90 0.02 0.02) = 0.001% QD1 ILE 85 - QE TYR 31 10.38 +/- 1.22 0.487% * 0.0398% (0.05 0.02 0.02) = 0.001% QD1 ILE 14 - QE TYR 97 12.73 +/- 0.37 0.093% * 0.1324% (0.18 0.02 0.02) = 0.000% QD1 ILE 14 - QE TYR 31 18.31 +/- 0.99 0.011% * 0.0452% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.46, 6.74, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.21, residual support = 11.0: HB2 GLN 83 - QE TYR 97 2.41 +/- 0.27 99.994% * 99.3192% (1.00 2.21 11.02) = 100.000% kept HB2 GLN 83 - QE TYR 31 14.31 +/- 1.10 0.003% * 0.3062% (0.34 0.02 0.02) = 0.000% HA PHE 70 - QE TYR 97 15.84 +/- 0.33 0.002% * 0.1218% (0.14 0.02 0.02) = 0.000% HG2 GLU- 68 - QE TYR 97 19.59 +/- 0.38 0.000% * 0.1576% (0.18 0.02 0.02) = 0.000% HA PHE 70 - QE TYR 31 21.40 +/- 1.53 0.000% * 0.0415% (0.05 0.02 0.02) = 0.000% HG2 GLU- 68 - QE TYR 31 23.82 +/- 1.63 0.000% * 0.0537% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 153 (1.94, 6.74, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 3.83, residual support = 11.0: HB3 GLN 83 - QE TYR 97 2.66 +/- 0.24 94.848% * 92.9749% (0.45 3.83 11.02) = 99.986% kept HB3 TYR 31 - QE TYR 31 4.50 +/- 0.03 4.477% * 0.2536% (0.23 0.02 86.97) = 0.013% QB GLU- 6 - QE TYR 31 6.39 +/- 0.54 0.627% * 0.1655% (0.15 0.02 0.02) = 0.001% QB GLU- 6 - QE TYR 97 11.40 +/- 0.32 0.017% * 0.4852% (0.45 0.02 0.02) = 0.000% QG PRO 37 - QE TYR 31 11.80 +/- 0.36 0.014% * 0.2681% (0.25 0.02 0.02) = 0.000% HB3 GLU- 77 - QE TYR 97 15.48 +/- 0.59 0.003% * 0.9991% (0.92 0.02 0.02) = 0.000% HB3 TYR 31 - QE TYR 97 16.39 +/- 0.69 0.002% * 0.7434% (0.69 0.02 0.02) = 0.000% HB3 ARG+ 53 - QE TYR 31 16.33 +/- 1.84 0.003% * 0.3563% (0.33 0.02 0.02) = 0.000% HB3 GLN 83 - QE TYR 31 14.50 +/- 1.11 0.004% * 0.1655% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 53 - QE TYR 97 21.18 +/- 0.39 0.000% * 1.0445% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 60 - QE TYR 31 16.72 +/- 0.96 0.002% * 0.1518% (0.14 0.02 0.02) = 0.000% HB3 GLU- 16 - QE TYR 97 20.47 +/- 0.53 0.001% * 0.4449% (0.41 0.02 0.02) = 0.000% QG PRO 37 - QE TYR 97 23.05 +/- 0.35 0.000% * 0.7859% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 60 - QE TYR 97 22.04 +/- 0.78 0.000% * 0.4449% (0.41 0.02 0.02) = 0.000% HB3 GLU- 77 - QE TYR 31 25.44 +/- 1.54 0.000% * 0.3408% (0.31 0.02 0.02) = 0.000% HB VAL 65 - QE TYR 97 22.54 +/- 0.23 0.000% * 0.1670% (0.15 0.02 0.02) = 0.000% HB3 GLU- 16 - QE TYR 31 24.24 +/- 1.48 0.000% * 0.1518% (0.14 0.02 0.02) = 0.000% HB VAL 65 - QE TYR 31 21.48 +/- 1.65 0.000% * 0.0570% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (6.14, 7.13, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.158, residual support = 0.158: QE PHE 9 - QD PHE 92 3.79 +/- 0.44 100.000% *100.0000% (0.45 0.16 0.16) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 155 (6.33, 7.13, 132.05 ppm): 2 chemical-shift based assignments, quality = 0.259, support = 0.0126, residual support = 0.0126: T QD TYR 31 - QD PHE 92 7.94 +/- 0.76 58.676% * 54.6532% (0.41 0.02 0.02) = 63.117% kept HD1 TRP 67 - QD PHE 92 8.45 +/- 0.41 41.324% * 45.3468% (0.34 0.02 0.02) = 36.883% Distance limit 5.50 A violated in 20 structures by 2.44 A, eliminated. Peak unassigned. Peak 156 (5.85, 7.13, 132.05 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 54.9: HA PHE 92 - QD PHE 92 2.31 +/- 0.44 99.926% * 99.7875% (0.97 4.00 54.89) = 100.000% kept HA MET 10 - QD PHE 92 8.46 +/- 0.29 0.074% * 0.2125% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (5.33, 7.13, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 7.93, residual support = 83.0: HA LEU 42 - QD PHE 92 3.87 +/- 0.25 100.000% *100.0000% (0.15 7.93 82.97) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 158 (3.25, 7.13, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: HB2 TYR 86 - QD PHE 92 5.74 +/- 1.41 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 0.73 A, eliminated. Peak unassigned. Peak 159 (3.07, 7.13, 132.05 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.51, residual support = 54.9: O T HB2 PHE 92 - QD PHE 92 2.65 +/- 0.12 99.717% * 99.2085% (0.98 3.51 54.89) = 99.999% kept QB PHE 32 - QD PHE 92 7.87 +/- 0.27 0.152% * 0.3958% (0.69 0.02 0.02) = 0.001% HB2 PHE 9 - QD PHE 92 8.14 +/- 0.40 0.131% * 0.3958% (0.69 0.02 0.16) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (2.78, 7.13, 132.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.0, residual support = 54.9: O T HB3 PHE 92 - QD PHE 92 2.44 +/- 0.15 99.308% * 96.7981% (0.38 4.00 54.89) = 99.997% kept HB3 TYR 93 - QD PHE 92 6.29 +/- 0.69 0.565% * 0.4399% (0.34 0.02 24.18) = 0.003% T HB3 PHE 28 - QD PHE 92 7.90 +/- 0.66 0.113% * 0.4399% (0.34 0.02 0.02) = 0.001% T HB2 ASP- 73 - QD PHE 92 12.03 +/- 0.36 0.007% * 1.2896% (1.00 0.02 0.02) = 0.000% T HB2 TYR 81 - QD PHE 92 12.36 +/- 0.29 0.006% * 1.0326% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 161 (2.18, 7.13, 132.05 ppm): 9 chemical-shift based assignments, quality = 0.762, support = 4.07, residual support = 82.8: HB2 LEU 42 - QD PHE 92 3.58 +/- 0.56 66.689% * 97.5261% (0.76 4.08 82.97) = 99.749% kept T HB2 PHE 84 - QD PHE 92 4.12 +/- 0.55 31.875% * 0.5008% (0.80 0.02 2.12) = 0.245% HB2 LEU 82 - QD PHE 92 7.73 +/- 0.54 1.077% * 0.2804% (0.45 0.02 0.02) = 0.005% QB GLU- 68 - QD PHE 92 10.19 +/- 0.30 0.143% * 0.4542% (0.73 0.02 0.02) = 0.001% QG GLU- 6 - QD PHE 92 9.85 +/- 0.59 0.178% * 0.3291% (0.53 0.02 0.02) = 0.001% QG GLU- 77 - QD PHE 92 14.46 +/- 0.48 0.019% * 0.1739% (0.28 0.02 0.02) = 0.000% HB2 GLU- 77 - QD PHE 92 16.94 +/- 0.36 0.007% * 0.3044% (0.49 0.02 0.02) = 0.000% HB2 GLU- 59 - QD PHE 92 16.94 +/- 0.37 0.007% * 0.1739% (0.28 0.02 0.02) = 0.000% HB2 MET 101 - QD PHE 92 19.55 +/- 1.39 0.003% * 0.2571% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (1.45, 7.13, 132.05 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 0.746, residual support = 2.11: T HB3 PHE 84 - QD PHE 92 4.65 +/- 0.61 81.777% * 88.4477% (0.69 0.75 2.12) = 99.470% kept HB2 LEU 63 - QD PHE 92 6.38 +/- 0.48 16.986% * 2.0826% (0.61 0.02 0.02) = 0.486% HB3 GLU- 23 - QD PHE 92 10.89 +/- 0.32 0.573% * 3.1697% (0.92 0.02 0.02) = 0.025% HG3 LYS+ 72 - QD PHE 92 13.29 +/- 0.31 0.177% * 3.4337% (1.00 0.02 0.02) = 0.008% HB3 ASN 74 - QD PHE 92 12.12 +/- 0.73 0.325% * 1.8065% (0.53 0.02 0.02) = 0.008% HG2 ARG+ 48 - QD PHE 92 13.48 +/- 0.30 0.162% * 1.0598% (0.31 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (1.19, 7.13, 132.05 ppm): 7 chemical-shift based assignments, quality = 0.375, support = 5.71, residual support = 83.0: HB3 LEU 42 - QD PHE 92 2.53 +/- 0.63 97.271% * 96.1231% (0.38 5.71 82.97) = 99.976% kept QG2 THR 39 - QD PHE 92 6.61 +/- 0.98 1.570% * 0.8281% (0.92 0.02 0.02) = 0.014% QE MET 54 - QD PHE 92 6.41 +/- 0.26 1.032% * 0.8657% (0.97 0.02 0.02) = 0.010% HD3 LYS+ 56 - QD PHE 92 11.82 +/- 0.90 0.047% * 0.4366% (0.49 0.02 0.02) = 0.000% HG3 GLU- 23 - QD PHE 92 11.88 +/- 0.30 0.021% * 0.7183% (0.80 0.02 0.02) = 0.000% QG1 VAL 65 - QD PHE 92 10.46 +/- 0.44 0.049% * 0.2237% (0.25 0.02 0.02) = 0.000% QG2 THR 4 - QD PHE 92 13.34 +/- 1.65 0.010% * 0.8045% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 164 (0.95, 7.13, 132.05 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 0.0191, residual support = 0.0191: QG2 VAL 52 - QD PHE 92 3.73 +/- 0.63 94.522% * 15.9146% (0.84 0.02 0.02) = 95.627% kept T QD2 LEU 82 - QD PHE 92 7.45 +/- 0.40 2.287% * 18.6760% (0.98 0.02 0.02) = 2.715% QG2 ILE 85 - QD PHE 92 7.81 +/- 0.21 1.633% * 8.5422% (0.45 0.02 0.02) = 0.887% QG2 THR 64 - QD PHE 92 8.09 +/- 0.28 1.164% * 4.2419% (0.22 0.02 0.02) = 0.314% T HG3 LYS+ 56 - QD PHE 92 11.34 +/- 1.02 0.227% * 19.0533% (1.00 0.02 0.02) = 0.275% QG2 ILE 14 - QD PHE 92 12.65 +/- 0.62 0.096% * 19.0110% (1.00 0.02 0.02) = 0.116% HB3 ARG+ 48 - QD PHE 92 13.28 +/- 0.50 0.071% * 14.5610% (0.76 0.02 0.02) = 0.066% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 165 (0.82, 7.13, 132.05 ppm): 4 chemical-shift based assignments, quality = 0.485, support = 0.748, residual support = 1.29: T QG2 VAL 40 - QD PHE 92 3.50 +/- 0.56 84.005% * 91.5816% (0.49 0.75 1.29) = 99.670% kept QD2 LEU 43 - QD PHE 92 5.13 +/- 0.26 10.608% * 1.2511% (0.25 0.02 8.40) = 0.172% HG13 ILE 24 - QD PHE 92 5.94 +/- 0.55 5.350% * 2.2494% (0.45 0.02 0.02) = 0.156% QD1 ILE 14 - QD PHE 92 13.22 +/- 0.37 0.036% * 4.9179% (0.98 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.61, 7.13, 132.05 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 6.28, residual support = 82.9: QD1 LEU 42 - QD PHE 92 4.15 +/- 0.42 82.912% * 99.2664% (0.95 6.28 82.97) = 99.945% kept QG2 ILE 24 - QD PHE 92 5.88 +/- 0.23 11.305% * 0.3310% (0.99 0.02 0.02) = 0.045% HB2 LEU 22 - QD PHE 92 6.97 +/- 0.67 4.821% * 0.1031% (0.31 0.02 0.02) = 0.006% T QD1 ILE 96 - QD PHE 92 8.96 +/- 0.51 0.962% * 0.2995% (0.90 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.27, 7.13, 132.05 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 2.26, residual support = 11.7: QG2 VAL 94 - QD PHE 92 5.01 +/- 0.43 37.498% * 98.9185% (0.20 2.30 11.86) = 98.210% kept T QD1 LEU 22 - QD PHE 92 4.61 +/- 0.54 62.502% * 1.0815% (0.25 0.02 0.02) = 1.790% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.78, 6.79, 133.34 ppm): 6 chemical-shift based assignments, quality = 0.196, support = 5.0, residual support = 59.9: O T HB3 TYR 93 - QD TYR 93 2.61 +/- 0.17 98.363% * 94.5873% (0.20 5.00 59.88) = 99.981% kept HB3 PHE 92 - QD TYR 93 5.26 +/- 0.21 1.596% * 1.0824% (0.56 0.02 24.18) = 0.019% HB2 ASP- 73 - QD TYR 93 11.44 +/- 0.46 0.015% * 1.8085% (0.94 0.02 0.02) = 0.000% HB2 TYR 81 - QD TYR 93 12.37 +/- 0.39 0.009% * 1.8085% (0.94 0.02 0.02) = 0.000% HB3 PHE 28 - QD TYR 93 12.28 +/- 0.39 0.010% * 0.3784% (0.20 0.02 0.02) = 0.000% HB2 PHE 28 - QD TYR 93 13.11 +/- 0.37 0.007% * 0.3348% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 169 (1.79, 7.92, 138.52 ppm): 8 chemical-shift based assignments, quality = 0.287, support = 0.0118, residual support = 0.0118: HG LEU 82 - HE1 HIS 99 15.38 +/- 1.23 68.717% * 10.9986% (0.49 0.02 0.02) = 58.979% kept HG LEU 42 - HE1 HIS 99 20.09 +/- 1.19 15.504% * 20.8586% (0.92 0.02 0.02) = 25.236% HB3 LYS+ 17 - HE1 HIS 99 23.35 +/- 2.21 5.928% * 21.3748% (0.95 0.02 0.02) = 9.887% HG2 ARG+ 53 - HE1 HIS 99 29.97 +/- 1.03 1.311% * 20.2647% (0.90 0.02 0.02) = 2.073% HB3 LYS+ 20 - HE1 HIS 99 25.04 +/- 1.66 3.702% * 6.2825% (0.28 0.02 0.02) = 1.815% HD3 PRO 25 - HE1 HIS 99 25.77 +/- 1.35 3.140% * 3.9572% (0.18 0.02 0.02) = 0.970% HG3 ARG+ 53 - HE1 HIS 99 31.00 +/- 1.14 1.060% * 6.9742% (0.31 0.02 0.02) = 0.577% HD2 LYS+ 55 - HE1 HIS 99 33.58 +/- 1.46 0.639% * 9.2894% (0.41 0.02 0.02) = 0.464% Distance limit 5.50 A violated in 20 structures by 9.88 A, eliminated. Peak unassigned. Peak 170 (1.39, 7.00, 120.40 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 0.014, residual support = 0.014: HB3 LYS+ 60 - HE3 TRP 67 15.76 +/- 0.73 48.408% * 32.5320% (1.00 0.02 0.02) = 69.977% kept QB ALA 2 - HE3 TRP 67 20.04 +/- 1.89 12.592% * 27.2335% (0.84 0.02 0.02) = 15.238% HG13 ILE 38 - HE3 TRP 67 18.32 +/- 0.89 19.510% * 12.2368% (0.38 0.02 0.02) = 10.608% HG2 ARG+ 88 - HE3 TRP 67 19.90 +/- 2.49 15.506% * 4.4125% (0.14 0.02 0.02) = 3.040% QB ALA 2 - HD2 HIS 99 28.92 +/- 1.84 1.387% * 8.4055% (0.26 0.02 0.02) = 0.518% HB3 LYS+ 60 - HD2 HIS 99 29.96 +/- 1.71 1.069% * 10.0409% (0.31 0.02 0.02) = 0.477% HG13 ILE 38 - HD2 HIS 99 34.46 +/- 1.56 0.449% * 3.7769% (0.12 0.02 0.02) = 0.075% HG2 ARG+ 88 - HD2 HIS 99 29.87 +/- 2.64 1.080% * 1.3619% (0.04 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 20 structures by 10.26 A, eliminated. Peak unassigned. Peak 171 (2.70, 6.74, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 2.46, residual support = 46.0: HB3 TYR 97 - QE TYR 97 4.52 +/- 0.01 75.451% * 97.5871% (0.69 2.46 46.07) = 99.899% kept QB ASP- 3 - QE TYR 31 6.60 +/- 2.26 24.059% * 0.3010% (0.26 0.02 0.02) = 0.098% HB2 ASN 100 - QE TYR 97 11.05 +/- 0.82 0.381% * 0.3939% (0.34 0.02 0.02) = 0.002% QB ASP- 78 - QE TYR 97 14.39 +/- 0.24 0.074% * 0.3211% (0.28 0.02 0.02) = 0.000% QB ASP- 3 - QE TYR 97 18.64 +/- 1.43 0.015% * 0.8825% (0.76 0.02 0.02) = 0.000% HB3 TYR 97 - QE TYR 31 19.92 +/- 0.93 0.011% * 0.2706% (0.23 0.02 0.02) = 0.000% QB ASP- 78 - QE TYR 31 22.38 +/- 1.16 0.006% * 0.1095% (0.09 0.02 0.02) = 0.000% HB2 ASN 100 - QE TYR 31 24.08 +/- 1.42 0.004% * 0.1344% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.87, 7.13, 132.05 ppm): 2 chemical-shift based assignments, quality = 0.817, support = 0.0188, residual support = 0.0188: HN PHE 62 - QD PHE 92 9.96 +/- 0.24 94.719% * 47.3359% (0.87 0.02 0.02) = 94.159% kept HN GLY 79 - QD PHE 92 16.15 +/- 0.32 5.281% * 52.6641% (0.97 0.02 0.02) = 5.841% Distance limit 5.50 A violated in 20 structures by 4.46 A, eliminated. Peak unassigned. Peak 173 (8.96, 7.13, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.175, support = 5.24, residual support = 13.6: HN ASP- 41 - QD PHE 92 3.73 +/- 0.66 100.000% *100.0000% (0.18 5.24 13.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 174 (9.56, 7.13, 132.05 ppm): 2 chemical-shift based assignments, quality = 0.493, support = 3.13, residual support = 15.6: HN TYR 93 - QD PHE 92 4.02 +/- 0.40 69.319% * 44.6228% (0.76 4.85 24.18) = 64.546% kept HN LEU 42 - QD PHE 92 4.70 +/- 0.42 30.681% * 55.3772% (0.73 6.34 82.97) = 35.454% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 175 (0.89, 7.16, 126.61 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T QD1 ILE 85 - HD1 TRP 50 15.29 +/- 0.47 15.688% * 37.8639% (0.87 0.02 0.02) = 47.789% T QD1 ILE 95 - HD1 TRP 50 11.63 +/- 0.35 79.529% * 6.7351% (0.15 0.02 0.02) = 43.092% QD2 LEU 26 - HD1 TRP 50 22.02 +/- 0.75 1.777% * 43.2645% (0.99 0.02 0.02) = 6.185% QD1 LEU 26 - HD1 TRP 50 20.09 +/- 0.40 3.005% * 12.1365% (0.28 0.02 0.02) = 2.934% Peak unassigned. Peak 177 (4.80, 6.58, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.631, support = 0.0133, residual support = 0.0133: HA TYR 81 - QE TYR 45 10.73 +/- 0.84 63.872% * 53.1071% (0.95 0.02 0.02) = 66.692% kept HA TRP 50 - QE TYR 45 11.84 +/- 0.38 36.128% * 46.8929% (0.84 0.02 0.02) = 33.308% Distance limit 5.50 A violated in 20 structures by 5.23 A, eliminated. Peak unassigned. Peak 178 (3.35, 6.58, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 179 (0.85, 6.58, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.14, residual support = 18.5: QD1 ILE 95 - QE TYR 45 3.92 +/- 0.79 98.706% * 98.6305% (0.76 4.14 18.48) = 99.992% kept QD2 LEU 43 - QE TYR 45 8.44 +/- 0.82 1.108% * 0.6116% (0.98 0.02 0.02) = 0.007% QG2 VAL 40 - QE TYR 45 12.60 +/- 0.97 0.111% * 0.6022% (0.97 0.02 0.02) = 0.001% QD1 ILE 14 - QE TYR 45 14.19 +/- 0.82 0.075% * 0.1556% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.06, 6.58, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 0.0162, residual support = 0.0162: HG13 ILE 85 - QE TYR 45 8.17 +/- 1.43 86.142% * 33.4495% (0.65 0.02 0.02) = 81.118% kept QG1 VAL 52 - QE TYR 45 11.58 +/- 0.35 13.630% * 48.9128% (0.95 0.02 0.02) = 18.769% HG2 LYS+ 56 - QE TYR 45 22.66 +/- 1.55 0.228% * 17.6377% (0.34 0.02 0.02) = 0.113% Distance limit 5.50 A violated in 19 structures by 2.70 A, eliminated. Peak unassigned. Peak 181 (1.46, 6.58, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.341, support = 3.53, residual support = 18.5: HG12 ILE 95 - QE TYR 45 4.36 +/- 0.69 74.539% * 93.4351% (0.34 3.54 18.48) = 99.861% kept HB3 ASN 74 - QE TYR 45 6.20 +/- 1.57 24.439% * 0.3450% (0.22 0.02 0.02) = 0.121% HB3 PHE 84 - QE TYR 45 10.07 +/- 0.92 0.514% * 1.4954% (0.97 0.02 0.02) = 0.011% HG2 ARG+ 48 - QE TYR 45 11.99 +/- 0.67 0.231% * 1.0024% (0.65 0.02 0.02) = 0.003% HG3 LYS+ 72 - QE TYR 45 13.26 +/- 1.16 0.138% * 1.2943% (0.84 0.02 0.02) = 0.003% HB3 GLU- 23 - QE TYR 45 17.23 +/- 0.50 0.023% * 1.5188% (0.98 0.02 0.02) = 0.001% HG3 LYS+ 17 - QE TYR 45 15.56 +/- 1.31 0.055% * 0.4782% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - QE TYR 45 14.64 +/- 0.46 0.061% * 0.4308% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 182 (7.17, 6.58, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 2.0: O QD TYR 45 - QE TYR 45 2.26 +/- 0.00 99.986% * 96.9956% (0.69 1.00 2.00) = 100.000% kept HD1 TRP 50 - QE TYR 45 11.59 +/- 0.57 0.006% * 1.9399% (0.69 0.02 0.02) = 0.000% HZ2 TRP 67 - QE TYR 45 11.11 +/- 0.77 0.008% * 0.4357% (0.15 0.02 0.02) = 0.000% HN PHE 32 - QE TYR 45 20.03 +/- 1.28 0.000% * 0.6287% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 183 (8.57, 6.58, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.88, residual support = 8.27: HN VAL 94 - QE TYR 45 4.73 +/- 0.75 97.525% * 99.4178% (1.00 3.88 8.27) = 99.993% kept HN ASP- 73 - QE TYR 45 10.10 +/- 1.18 1.859% * 0.2500% (0.49 0.02 0.02) = 0.005% HN PHE 9 - QE TYR 45 11.11 +/- 0.96 0.616% * 0.3322% (0.65 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 184 (8.57, 7.18, 132.83 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.93, residual support = 8.27: HN VAL 94 - QD TYR 45 4.45 +/- 0.33 99.086% * 99.2310% (1.00 2.93 8.27) = 99.997% kept HN ASP- 73 - QD TYR 45 10.76 +/- 0.37 0.542% * 0.3302% (0.49 0.02 0.02) = 0.002% HN PHE 9 - QD TYR 45 11.41 +/- 0.34 0.371% * 0.4388% (0.65 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 185 (8.05, 7.18, 132.83 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 0.0182, residual support = 0.0182: HN ARG+ 48 - QD TYR 45 8.21 +/- 0.32 84.584% * 30.8812% (0.95 0.02 0.02) = 90.869% kept HN ASP- 87 - QD TYR 45 11.86 +/- 0.91 10.494% * 19.8004% (0.61 0.02 0.02) = 7.229% HN ASP- 89 - QD TYR 45 15.15 +/- 0.74 2.305% * 9.0766% (0.28 0.02 0.02) = 0.728% HN MET 54 - QD TYR 45 17.67 +/- 0.40 0.876% * 23.7054% (0.73 0.02 0.02) = 0.722% HN LEU 22 - QD TYR 45 16.65 +/- 0.41 1.252% * 6.4605% (0.20 0.02 0.02) = 0.281% HN PHE 28 - QD TYR 45 19.44 +/- 0.41 0.489% * 10.0759% (0.31 0.02 0.02) = 0.171% Distance limit 5.50 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 187 (6.57, 7.18, 132.83 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.0, residual support = 2.0: O T QE TYR 45 - QD TYR 45 2.26 +/- 0.00 100.000% *100.0000% (0.95 1.00 2.00) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 188 (5.34, 7.18, 132.83 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 0.0174, residual support = 0.0174: HA LEU 42 - QD TYR 45 8.93 +/- 0.40 85.825% * 52.9410% (0.22 0.02 0.02) = 87.198% kept HA THR 91 - QD TYR 45 12.07 +/- 0.36 14.175% * 47.0590% (0.20 0.02 0.02) = 12.802% Distance limit 5.50 A violated in 20 structures by 3.43 A, eliminated. Peak unassigned. Peak 189 (4.67, 7.18, 132.83 ppm): 2 chemical-shift based assignments, quality = 0.605, support = 0.02, residual support = 0.02: HA ILE 96 - QD TYR 45 7.35 +/- 0.41 99.830% * 41.1498% (0.61 0.02 0.02) = 99.757% kept HA PRO 37 - QD TYR 45 21.57 +/- 0.52 0.170% * 58.8502% (0.87 0.02 0.02) = 0.243% Distance limit 5.50 A violated in 20 structures by 1.85 A, eliminated. Peak unassigned. Peak 190 (3.36, 7.18, 132.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 191 (3.05, 7.18, 132.83 ppm): 3 chemical-shift based assignments, quality = 0.382, support = 0.0186, residual support = 0.0186: HB2 PHE 92 - QD TYR 45 10.26 +/- 0.36 95.648% * 27.0380% (0.41 0.02 0.02) = 92.834% kept T QB PHE 32 - QD TYR 45 17.91 +/- 0.42 3.439% * 52.6629% (0.80 0.02 0.02) = 6.501% HE2 LYS+ 60 - QD TYR 45 22.88 +/- 2.02 0.913% * 20.2991% (0.31 0.02 0.02) = 0.665% Distance limit 5.50 A violated in 20 structures by 4.76 A, eliminated. Peak unassigned. Peak 192 (1.48, 7.18, 132.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 18.5: HG12 ILE 95 - QD TYR 45 3.99 +/- 0.40 99.293% * 98.1340% (1.00 3.25 18.48) = 99.997% kept HG2 ARG+ 48 - QD TYR 45 10.97 +/- 0.57 0.280% * 0.5241% (0.87 0.02 0.02) = 0.002% HB3 PHE 84 - QD TYR 45 10.35 +/- 0.50 0.374% * 0.2941% (0.49 0.02 0.02) = 0.001% HG3 LYS+ 17 - QD TYR 45 16.73 +/- 1.21 0.024% * 0.6029% (1.00 0.02 0.02) = 0.000% HG3 PRO 25 - QD TYR 45 17.45 +/- 0.58 0.016% * 0.2941% (0.49 0.02 0.02) = 0.000% HB3 GLU- 23 - QD TYR 45 18.31 +/- 0.44 0.012% * 0.1507% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.05, 7.18, 132.83 ppm): 3 chemical-shift based assignments, quality = 0.955, support = 0.0191, residual support = 0.0191: HG13 ILE 85 - QD TYR 45 7.91 +/- 0.99 90.360% * 43.2741% (1.00 0.02 0.02) = 95.702% kept QG1 VAL 52 - QD TYR 45 11.83 +/- 0.26 9.462% * 17.8301% (0.41 0.02 0.02) = 4.129% HG2 LYS+ 56 - QD TYR 45 23.00 +/- 1.24 0.178% * 38.8958% (0.90 0.02 0.02) = 0.169% Distance limit 5.50 A violated in 20 structures by 2.41 A, eliminated. Peak unassigned. Peak 194 (0.82, 7.18, 132.83 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 76 - QD TYR 45 10.99 +/- 0.46 48.287% * 8.5540% (0.22 0.02 0.02) = 34.785% QD1 ILE 14 - QD TYR 45 15.47 +/- 0.44 6.213% * 36.3452% (0.95 0.02 0.02) = 19.018% HG13 ILE 24 - QD TYR 45 15.09 +/- 0.38 7.132% * 29.3628% (0.76 0.02 0.02) = 17.637% QG2 VAL 40 - QD TYR 45 12.52 +/- 0.59 22.362% * 8.5540% (0.22 0.02 0.02) = 16.109% HG LEU 22 - QD TYR 45 13.83 +/- 1.19 13.227% * 9.5805% (0.25 0.02 0.02) = 10.672% QG2 VAL 61 - QD TYR 45 17.67 +/- 0.26 2.777% * 7.6036% (0.20 0.02 0.02) = 1.778% Peak unassigned. Peak 195 (0.53, 7.18, 132.83 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.74, residual support = 18.5: QG2 ILE 95 - QD TYR 45 4.11 +/- 0.38 99.876% * 99.7538% (0.92 1.74 18.48) = 100.000% kept QD2 LEU 63 - QD TYR 45 12.82 +/- 0.28 0.124% * 0.2462% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 196 (6.35, 6.72, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.35, residual support = 87.0: O T QD TYR 31 - QE TYR 31 2.26 +/- 0.00 99.997% * 99.0412% (0.97 3.35 86.97) = 100.000% kept QD TYR 31 - QE TYR 97 14.64 +/- 0.47 0.001% * 0.2014% (0.33 0.02 0.02) = 0.000% HD1 TRP 67 - QE TYR 31 18.64 +/- 1.58 0.000% * 0.5647% (0.92 0.02 0.02) = 0.000% HD1 TRP 67 - QE TYR 97 16.23 +/- 0.23 0.001% * 0.1926% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 197 (4.77, 6.72, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.0804, support = 0.017, residual support = 8.09: HA TYR 81 - QE TYR 97 8.10 +/- 0.29 94.349% * 5.0746% (0.09 0.02 9.54) = 84.811% kept HA THR 64 - QE TYR 31 18.73 +/- 1.64 0.809% * 52.4471% (0.98 0.02 0.02) = 7.520% HA LYS+ 55 - QE TYR 31 14.85 +/- 1.44 3.511% * 7.2413% (0.14 0.02 0.02) = 4.504% HA TYR 81 - QE TYR 31 18.40 +/- 1.16 0.756% * 14.8768% (0.28 0.02 0.02) = 1.993% HA THR 64 - QE TYR 97 20.74 +/- 0.22 0.337% * 17.8901% (0.33 0.02 0.02) = 1.067% HA LYS+ 55 - QE TYR 97 22.00 +/- 0.39 0.237% * 2.4701% (0.05 0.02 0.02) = 0.104% Distance limit 5.50 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 198 (4.44, 6.72, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.894, support = 3.39, residual support = 86.7: HA TYR 31 - QE TYR 31 4.97 +/- 0.22 55.363% * 96.7501% (0.90 3.41 86.97) = 99.645% kept HA GLU- 6 - QE TYR 31 5.40 +/- 0.61 36.388% * 0.5072% (0.80 0.02 0.02) = 0.343% HA1 GLY 98 - QE TYR 97 7.05 +/- 0.12 6.961% * 0.0667% (0.11 0.02 9.95) = 0.009% HA VAL 61 - QE TYR 31 14.17 +/- 1.26 0.210% * 0.3842% (0.61 0.02 0.02) = 0.002% T HA ASN 100 - QE TYR 97 10.83 +/- 0.51 0.564% * 0.0539% (0.09 0.02 0.02) = 0.001% HA GLU- 6 - QE TYR 97 14.23 +/- 0.37 0.109% * 0.1730% (0.27 0.02 0.02) = 0.000% HB THR 64 - QE TYR 31 19.12 +/- 1.65 0.034% * 0.5072% (0.80 0.02 0.02) = 0.000% HA TRP 67 - QE TYR 31 17.92 +/- 1.67 0.054% * 0.2604% (0.41 0.02 0.02) = 0.000% T HA ASN 74 - QE TYR 97 13.26 +/- 0.41 0.166% * 0.0428% (0.07 0.02 0.02) = 0.000% HA TRP 67 - QE TYR 97 15.33 +/- 0.26 0.067% * 0.0888% (0.14 0.02 0.02) = 0.000% HA TYR 31 - QE TYR 97 18.56 +/- 0.57 0.021% * 0.1938% (0.31 0.02 0.02) = 0.000% HA VAL 61 - QE TYR 97 20.26 +/- 0.41 0.013% * 0.1310% (0.21 0.02 0.02) = 0.000% HB THR 64 - QE TYR 97 22.15 +/- 0.24 0.007% * 0.1730% (0.27 0.02 0.02) = 0.000% HA1 GLY 98 - QE TYR 31 23.62 +/- 0.94 0.006% * 0.1955% (0.31 0.02 0.02) = 0.000% HA ASN 69 - QE TYR 31 23.79 +/- 1.70 0.007% * 0.1410% (0.22 0.02 0.02) = 0.000% HA ASN 74 - QE TYR 31 23.69 +/- 1.71 0.007% * 0.1254% (0.20 0.02 0.02) = 0.000% HA ASN 69 - QE TYR 97 19.19 +/- 0.27 0.017% * 0.0481% (0.08 0.02 0.02) = 0.000% HA ASN 100 - QE TYR 31 24.57 +/- 1.50 0.005% * 0.1579% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 199 (4.29, 6.72, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.964, support = 0.749, residual support = 11.0: T HA PHE 28 - QE TYR 31 3.53 +/- 0.40 94.901% * 93.8429% (0.97 0.75 11.06) = 99.913% kept HA ALA 2 - QE TYR 31 7.07 +/- 1.76 4.746% * 1.5728% (0.61 0.02 0.02) = 0.084% HA PRO 12 - QE TYR 97 9.40 +/- 0.39 0.312% * 0.6760% (0.26 0.02 0.02) = 0.002% HA PRO 12 - QE TYR 31 17.88 +/- 1.24 0.011% * 1.9817% (0.76 0.02 0.02) = 0.000% HA PHE 28 - QE TYR 97 15.41 +/- 0.51 0.016% * 0.8536% (0.33 0.02 0.02) = 0.000% T HA ASP- 73 - QE TYR 97 16.70 +/- 0.37 0.010% * 0.1365% (0.05 0.02 0.02) = 0.000% HA ALA 2 - QE TYR 97 21.56 +/- 1.55 0.002% * 0.5365% (0.21 0.02 0.02) = 0.000% HA ASP- 73 - QE TYR 31 24.93 +/- 1.61 0.001% * 0.4001% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 200 (3.86, 6.72, 118.33 ppm): 12 chemical-shift based assignments, quality = 0.152, support = 0.0154, residual support = 0.0154: HA2 GLY 27 - QE TYR 31 6.91 +/- 0.42 79.706% * 5.1575% (0.20 0.02 0.02) = 76.946% kept QD PRO 12 - QE TYR 97 9.36 +/- 0.41 13.517% * 4.6771% (0.18 0.02 0.02) = 11.833% HA MET 101 - QE TYR 97 13.65 +/- 1.86 3.208% * 7.9726% (0.31 0.02 0.02) = 4.788% QD PRO 12 - QE TYR 31 14.01 +/- 1.13 1.736% * 13.7115% (0.53 0.02 0.02) = 4.455% HB2 SER 21 - QE TYR 31 18.84 +/- 1.60 0.324% * 10.7142% (0.41 0.02 0.02) = 0.650% HA VAL 65 - QE TYR 31 20.71 +/- 1.66 0.178% * 15.8071% (0.61 0.02 0.02) = 0.526% HA2 GLY 27 - QE TYR 97 16.28 +/- 0.47 0.492% * 1.7593% (0.07 0.02 0.02) = 0.162% HA GLU- 68 - QE TYR 31 21.28 +/- 1.60 0.142% * 5.8022% (0.22 0.02 0.02) = 0.154% HA GLU- 68 - QE TYR 97 16.98 +/- 0.31 0.379% * 1.9792% (0.08 0.02 0.02) = 0.140% HA VAL 65 - QE TYR 97 20.49 +/- 0.29 0.122% * 5.3919% (0.21 0.02 0.02) = 0.123% HB2 SER 21 - QE TYR 97 19.31 +/- 0.43 0.174% * 3.6547% (0.14 0.02 0.02) = 0.119% HA MET 101 - QE TYR 31 27.54 +/- 1.84 0.024% * 23.3727% (0.90 0.02 0.02) = 0.104% Distance limit 5.50 A violated in 20 structures by 1.41 A, eliminated. Peak unassigned. Peak 201 (8.67, 6.72, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.153, support = 2.07, residual support = 9.95: HN GLY 98 - QE TYR 97 5.18 +/- 0.10 99.823% * 95.8571% (0.15 2.07 9.95) = 99.999% kept HN ASP- 78 - QE TYR 97 15.34 +/- 0.24 0.148% * 0.3622% (0.06 0.02 0.02) = 0.001% HN GLY 98 - QE TYR 31 21.74 +/- 0.93 0.019% * 2.7186% (0.45 0.02 0.02) = 0.001% HN ASP- 78 - QE TYR 31 24.33 +/- 1.34 0.010% * 1.0620% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 202 (7.87, 6.72, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 203 (1.50, 6.72, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.206, support = 2.25, residual support = 16.1: HG12 ILE 95 - QE TYR 97 5.53 +/- 0.13 94.321% * 86.4118% (0.21 2.25 16.17) = 99.803% kept HG3 PRO 25 - QE TYR 31 9.67 +/- 0.71 3.768% * 3.6391% (0.98 0.02 0.02) = 0.168% HG3 PRO 25 - QE TYR 97 12.60 +/- 0.58 0.728% * 1.2413% (0.33 0.02 0.02) = 0.011% HG2 GLU- 23 - QE TYR 31 13.71 +/- 1.03 0.486% * 1.2664% (0.34 0.02 0.02) = 0.008% HG12 ILE 95 - QE TYR 31 15.77 +/- 1.11 0.197% * 2.2518% (0.61 0.02 0.02) = 0.005% HG3 LYS+ 17 - QE TYR 31 18.92 +/- 1.39 0.068% * 2.4017% (0.65 0.02 0.02) = 0.002% HG3 LYS+ 17 - QE TYR 97 15.91 +/- 1.07 0.185% * 0.8192% (0.22 0.02 0.02) = 0.002% HG2 GLU- 23 - QE TYR 97 15.98 +/- 0.45 0.168% * 0.4320% (0.12 0.02 0.02) = 0.001% HG2 ARG+ 48 - QE TYR 31 22.69 +/- 1.57 0.022% * 1.1459% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 48 - QE TYR 97 19.19 +/- 0.66 0.056% * 0.3909% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.07 A, kept. Peak 204 (0.28, 6.72, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 2.31, residual support = 23.0: T QG1 VAL 7 - QE TYR 31 2.88 +/- 0.51 99.933% * 99.7056% (0.28 2.31 22.99) = 100.000% kept T QG1 VAL 7 - QE TYR 97 11.86 +/- 0.55 0.067% * 0.2944% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.78, 6.74, 118.33 ppm): 16 chemical-shift based assignments, quality = 0.278, support = 2.25, residual support = 16.2: T HB ILE 95 - QE TYR 97 3.85 +/- 0.10 98.874% * 81.8116% (0.28 2.25 16.17) = 99.972% kept HG LEU 82 - QE TYR 97 8.59 +/- 0.25 0.836% * 2.4152% (0.92 0.02 0.23) = 0.025% HG LEU 42 - QE TYR 97 12.06 +/- 0.34 0.107% * 1.2735% (0.49 0.02 0.02) = 0.002% HB3 LYS+ 17 - QE TYR 97 17.12 +/- 1.16 0.014% * 2.3465% (0.90 0.02 0.02) = 0.000% HG LEU 42 - QE TYR 31 15.28 +/- 1.67 0.038% * 0.4344% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 53 - QE TYR 31 16.84 +/- 1.63 0.019% * 0.6821% (0.26 0.02 0.02) = 0.000% HG2 ARG+ 53 - QE TYR 31 15.98 +/- 1.76 0.031% * 0.4001% (0.15 0.02 0.02) = 0.000% HG LEU 82 - QE TYR 31 17.37 +/- 1.40 0.015% * 0.8239% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 55 - QE TYR 31 17.56 +/- 1.53 0.014% * 0.7742% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 20 - QE TYR 97 20.79 +/- 0.49 0.004% * 1.8999% (0.73 0.02 0.02) = 0.000% HB ILE 95 - QE TYR 31 15.45 +/- 1.16 0.028% * 0.2481% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 53 - QE TYR 97 21.69 +/- 0.44 0.003% * 1.9995% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 17 - QE TYR 31 19.67 +/- 1.60 0.007% * 0.8004% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 53 - QE TYR 97 20.55 +/- 0.58 0.004% * 1.1730% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 55 - QE TYR 97 23.71 +/- 0.53 0.002% * 2.2695% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 20 - QE TYR 31 23.21 +/- 1.57 0.002% * 0.6481% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 206 (2.07, 6.72, 118.33 ppm): 14 chemical-shift based assignments, quality = 0.179, support = 2.24, residual support = 11.0: HG3 GLN 83 - QE TYR 97 3.39 +/- 0.45 94.518% * 76.9902% (0.18 2.24 11.02) = 99.766% kept QB ARG+ 88 - QE TYR 31 6.08 +/- 0.51 3.990% * 3.8286% (1.00 0.02 1.50) = 0.209% HG2 MET 54 - QE TYR 31 12.20 +/- 1.84 0.204% * 3.1979% (0.84 0.02 0.02) = 0.009% HB2 MET 1 - QE TYR 31 9.39 +/- 2.29 0.966% * 0.6705% (0.18 0.02 0.02) = 0.009% HB2 LYS+ 11 - QE TYR 97 10.09 +/- 0.45 0.176% * 1.2354% (0.32 0.02 0.02) = 0.003% HG3 GLN 83 - QE TYR 31 13.16 +/- 1.31 0.046% * 2.0143% (0.53 0.02 0.02) = 0.001% HB2 LYS+ 11 - QE TYR 31 14.53 +/- 1.36 0.025% * 3.6217% (0.95 0.02 0.02) = 0.001% HB3 PRO 37 - QE TYR 31 12.94 +/- 0.72 0.042% * 2.0143% (0.53 0.02 0.02) = 0.001% QB ARG+ 88 - QE TYR 97 14.50 +/- 0.51 0.020% * 1.3060% (0.34 0.02 0.02) = 0.000% HG2 MET 54 - QE TYR 97 17.03 +/- 0.66 0.007% * 1.0908% (0.28 0.02 0.02) = 0.000% HB2 GLU- 16 - QE TYR 97 19.11 +/- 0.50 0.004% * 0.7921% (0.21 0.02 0.02) = 0.000% HB2 GLU- 16 - QE TYR 31 23.56 +/- 1.38 0.001% * 2.3222% (0.61 0.02 0.02) = 0.000% HB3 PRO 37 - QE TYR 97 24.32 +/- 0.42 0.001% * 0.6871% (0.18 0.02 0.02) = 0.000% HB2 MET 1 - QE TYR 97 24.55 +/- 1.98 0.001% * 0.2287% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (2.96, 6.72, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.945, support = 0.749, residual support = 1.5: HD3 ARG+ 88 - QE TYR 31 3.88 +/- 0.65 91.535% * 84.7089% (0.95 0.75 1.50) = 99.904% kept HB2 ASP- 89 - QE TYR 31 8.81 +/- 0.93 1.914% * 1.5448% (0.65 0.02 0.02) = 0.038% HB3 PHE 9 - QE TYR 31 7.47 +/- 0.91 3.572% * 0.8145% (0.34 0.02 0.02) = 0.037% QE LYS+ 11 - QE TYR 31 10.57 +/- 1.33 0.728% * 0.8962% (0.38 0.02 0.02) = 0.008% QE LYS+ 11 - QE TYR 97 8.45 +/- 0.87 1.438% * 0.3057% (0.13 0.02 0.02) = 0.006% QE LYS+ 55 - QE TYR 31 14.06 +/- 1.32 0.092% * 1.7340% (0.73 0.02 0.02) = 0.002% HB3 PHE 9 - QE TYR 97 9.99 +/- 0.25 0.413% * 0.2778% (0.12 0.02 0.02) = 0.001% HE3 LYS+ 60 - QE TYR 31 14.05 +/- 0.93 0.055% * 1.7340% (0.73 0.02 0.02) = 0.001% QE LYS+ 17 - QE TYR 97 12.60 +/- 1.29 0.117% * 0.3965% (0.17 0.02 0.02) = 0.001% QE LYS+ 17 - QE TYR 31 16.15 +/- 1.31 0.031% * 1.1623% (0.49 0.02 0.02) = 0.000% HD3 ARG+ 88 - QE TYR 97 17.01 +/- 1.11 0.021% * 0.7705% (0.32 0.02 0.02) = 0.000% HD3 ARG+ 48 - QE TYR 31 21.94 +/- 1.55 0.005% * 2.2044% (0.92 0.02 0.02) = 0.000% HD3 ARG+ 48 - QE TYR 97 18.05 +/- 0.41 0.012% * 0.7519% (0.31 0.02 0.02) = 0.000% HB2 ASP- 89 - QE TYR 97 17.08 +/- 0.80 0.017% * 0.5269% (0.22 0.02 0.02) = 0.000% QE LYS+ 72 - QE TYR 97 15.28 +/- 0.31 0.033% * 0.2514% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 60 - QE TYR 97 19.42 +/- 1.43 0.007% * 0.5915% (0.25 0.02 0.02) = 0.000% QE LYS+ 72 - QE TYR 31 21.83 +/- 1.44 0.005% * 0.7370% (0.31 0.02 0.02) = 0.000% QE LYS+ 55 - QE TYR 97 20.50 +/- 0.52 0.006% * 0.5915% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 208 (4.45, 6.35, 132.83 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 5.31, residual support = 87.0: HA TYR 31 - QD TYR 31 3.19 +/- 0.16 97.959% * 98.6006% (0.95 5.31 86.97) = 99.994% kept HA GLU- 6 - QD TYR 31 6.22 +/- 0.44 1.997% * 0.2850% (0.73 0.02 0.02) = 0.006% HA VAL 61 - QD TYR 31 12.59 +/- 0.54 0.031% * 0.2696% (0.69 0.02 0.02) = 0.000% HB THR 64 - QD TYR 31 17.25 +/- 0.75 0.005% * 0.2850% (0.73 0.02 0.02) = 0.000% HA TRP 67 - QD TYR 31 16.39 +/- 0.67 0.006% * 0.1339% (0.34 0.02 0.02) = 0.000% HA ASN 69 - QD TYR 31 22.25 +/- 0.72 0.001% * 0.1091% (0.28 0.02 0.02) = 0.000% HA ASN 74 - QD TYR 31 22.71 +/- 0.84 0.001% * 0.0979% (0.25 0.02 0.02) = 0.000% HA ASN 100 - QD TYR 31 23.99 +/- 0.89 0.001% * 0.1211% (0.31 0.02 0.02) = 0.000% HA1 GLY 98 - QD TYR 31 23.57 +/- 0.52 0.001% * 0.0979% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 209 (4.29, 6.35, 132.83 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 2.96, residual support = 11.1: T HA PHE 28 - QD TYR 31 2.84 +/- 0.32 99.414% * 98.9891% (0.90 2.96 11.06) = 99.998% kept HA ALA 2 - QD TYR 31 8.42 +/- 1.46 0.583% * 0.3634% (0.49 0.02 0.02) = 0.002% HA PRO 12 - QD TYR 31 17.30 +/- 0.66 0.003% * 0.6476% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 210 (2.80, 6.35, 132.83 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.82, residual support = 87.0: O T HB2 TYR 31 - QD TYR 31 2.43 +/- 0.07 97.981% * 96.4759% (0.41 3.82 86.97) = 99.981% kept HB2 PHE 28 - QD TYR 31 4.72 +/- 0.34 2.006% * 0.8930% (0.73 0.02 11.06) = 0.019% HB3 PHE 92 - QD TYR 31 11.01 +/- 0.71 0.013% * 1.2298% (1.00 0.02 0.02) = 0.000% HB2 TYR 81 - QD TYR 31 16.82 +/- 0.61 0.001% * 0.9398% (0.76 0.02 0.02) = 0.000% HB2 ASP- 73 - QD TYR 31 21.51 +/- 0.71 0.000% * 0.4615% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 211 (3.15, 6.35, 132.83 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 0.0145, residual support = 0.0145: HD3 ARG+ 90 - QD TYR 31 5.26 +/- 0.85 77.773% * 15.2456% (0.49 0.02 0.02) = 72.497% kept HB3 TYR 86 - QD TYR 31 6.83 +/- 0.64 22.137% * 20.2618% (0.65 0.02 0.02) = 27.425% HB2 PHE 13 - QD TYR 31 19.77 +/- 1.39 0.032% * 14.0422% (0.45 0.02 0.02) = 0.027% QB HIS 99 - QD TYR 31 22.92 +/- 0.68 0.013% * 26.1616% (0.84 0.02 0.02) = 0.021% HD2 ARG+ 48 - QD TYR 31 22.01 +/- 0.74 0.016% * 16.4787% (0.53 0.02 0.02) = 0.016% HB3 SER 18 - QD TYR 31 19.81 +/- 0.73 0.029% * 7.8100% (0.25 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 5 structures by 0.24 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 212 (1.90, 6.35, 132.83 ppm): 11 chemical-shift based assignments, quality = 0.175, support = 4.44, residual support = 86.9: O T HB3 TYR 31 - QD TYR 31 2.45 +/- 0.13 92.342% * 89.2363% (0.18 4.44 86.97) = 99.905% kept HB VAL 7 - QD TYR 31 4.19 +/- 0.57 7.456% * 1.0287% (0.45 0.02 22.99) = 0.093% QB GLU- 6 - QD TYR 31 6.98 +/- 0.41 0.179% * 0.7826% (0.34 0.02 0.02) = 0.002% QG PRO 37 - QD TYR 31 10.33 +/- 0.22 0.017% * 0.3540% (0.15 0.02 0.02) = 0.000% HB3 GLU- 59 - QD TYR 31 15.57 +/- 0.37 0.001% * 1.2071% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 60 - QD TYR 31 15.52 +/- 0.43 0.002% * 0.8611% (0.38 0.02 0.02) = 0.000% QB PHE 70 - QD TYR 31 15.83 +/- 0.51 0.001% * 0.7082% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 17 - QD TYR 31 18.96 +/- 0.82 0.000% * 1.8372% (0.80 0.02 0.02) = 0.000% HB VAL 71 - QD TYR 31 19.61 +/- 0.51 0.000% * 1.9165% (0.84 0.02 0.02) = 0.000% QB LYS+ 80 - QD TYR 31 18.93 +/- 0.48 0.000% * 1.2071% (0.53 0.02 0.02) = 0.000% HB3 GLU- 16 - QD TYR 31 23.06 +/- 0.99 0.000% * 0.8611% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (1.74, 6.35, 132.83 ppm): 9 chemical-shift based assignments, quality = 0.46, support = 0.0103, residual support = 0.0103: HB3 PRO 25 - QD TYR 31 8.27 +/- 0.23 35.308% * 17.3779% (0.90 0.02 0.02) = 51.277% kept HG12 ILE 38 - QD TYR 31 7.74 +/- 0.26 52.208% * 7.9661% (0.41 0.02 0.02) = 34.757% HB VAL 61 - QD TYR 31 10.41 +/- 0.46 8.981% * 14.8085% (0.76 0.02 0.02) = 11.115% HB2 LYS+ 55 - QD TYR 31 14.97 +/- 0.69 1.023% * 15.5159% (0.80 0.02 0.02) = 1.326% HB ILE 95 - QD TYR 31 15.06 +/- 0.53 0.979% * 10.1947% (0.53 0.02 0.02) = 0.834% HB ILE 14 - QD TYR 31 19.22 +/- 0.87 0.230% * 18.3299% (0.95 0.02 0.02) = 0.352% HG3 ARG+ 53 - QD TYR 31 14.90 +/- 0.90 1.072% * 2.6224% (0.14 0.02 0.02) = 0.235% HB2 ARG+ 48 - QD TYR 31 22.44 +/- 0.76 0.089% * 10.1947% (0.53 0.02 0.02) = 0.076% HB3 LYS+ 20 - QD TYR 31 21.60 +/- 0.58 0.111% * 2.9898% (0.15 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 215 (1.38, 6.35, 132.83 ppm): 5 chemical-shift based assignments, quality = 0.586, support = 0.0131, residual support = 0.0131: QB ALA 2 - QD TYR 31 6.06 +/- 1.37 57.435% * 32.8300% (0.90 0.02 0.02) = 65.311% kept HG2 ARG+ 88 - QD TYR 31 6.21 +/- 0.64 42.019% * 23.6811% (0.65 0.02 1.50) = 34.466% HB3 LYS+ 60 - QD TYR 31 14.94 +/- 0.56 0.177% * 19.2596% (0.53 0.02 0.02) = 0.118% QG LYS+ 55 - QD TYR 31 13.70 +/- 0.68 0.310% * 6.4110% (0.18 0.02 0.02) = 0.069% HG2 LYS+ 17 - QD TYR 31 18.01 +/- 0.73 0.059% * 17.8184% (0.49 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 9 structures by 0.70 A, eliminated. Peak unassigned. Peak 216 (0.47, 6.35, 132.83 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 2.96, residual support = 23.0: T QG2 VAL 7 - QD TYR 31 3.27 +/- 0.53 100.000% *100.0000% (0.25 2.96 22.99) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 217 (0.26, 6.35, 132.83 ppm): 2 chemical-shift based assignments, quality = 0.412, support = 0.0157, residual support = 0.0157: QD1 LEU 22 - QD TYR 31 10.30 +/- 0.57 75.435% * 53.9915% (0.53 0.02 0.02) = 78.278% kept QG2 VAL 94 - QD TYR 31 12.46 +/- 0.54 24.565% * 46.0085% (0.45 0.02 0.02) = 21.722% Distance limit 5.50 A violated in 20 structures by 4.80 A, eliminated. Peak unassigned. Peak 218 (6.71, 6.35, 132.83 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 3.35, residual support = 87.0: O QE TYR 31 - QD TYR 31 2.26 +/- 0.00 100.000% * 99.1595% (0.84 3.35 86.97) = 100.000% kept HD22 ASN 75 - QD TYR 31 26.43 +/- 0.94 0.000% * 0.6830% (0.97 0.02 0.02) = 0.000% HN ASN 74 - QD TYR 31 21.33 +/- 0.72 0.000% * 0.1576% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 219 (7.12, 6.35, 132.83 ppm): 5 chemical-shift based assignments, quality = 0.145, support = 2.65, residual support = 13.6: HN PHE 32 - QD TYR 31 4.31 +/- 0.51 43.492% * 57.2044% (0.28 5.10 26.05) = 52.072% kept QD PHE 28 - QD TYR 31 4.15 +/- 0.38 55.294% * 41.3969% (0.69 1.49 11.06) = 47.908% QD PHE 92 - QD TYR 31 7.94 +/- 0.76 1.199% * 0.7637% (0.95 0.02 0.02) = 0.019% HZ2 TRP 67 - QD TYR 31 16.90 +/- 0.54 0.012% * 0.3030% (0.38 0.02 0.02) = 0.000% HD22 ASN 69 - QD TYR 31 22.56 +/- 1.41 0.002% * 0.3319% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 220 (7.47, 6.35, 132.83 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.88, residual support = 87.0: HN TYR 31 - QD TYR 31 2.15 +/- 0.21 94.535% * 98.5685% (0.87 5.88 86.97) = 99.984% kept HN GLU- 30 - QD TYR 31 3.50 +/- 0.28 5.429% * 0.2807% (0.73 0.02 10.40) = 0.016% HN THR 39 - QD TYR 31 8.85 +/- 0.34 0.024% * 0.2500% (0.65 0.02 0.02) = 0.000% HE21 GLN 8 - QD TYR 31 10.17 +/- 0.57 0.011% * 0.2344% (0.61 0.02 0.02) = 0.000% HN LYS+ 60 - QD TYR 31 14.54 +/- 0.35 0.001% * 0.1733% (0.45 0.02 0.02) = 0.000% HN LEU 76 - QD TYR 31 21.76 +/- 0.76 0.000% * 0.3857% (1.00 0.02 0.02) = 0.000% HN VAL 71 - QD TYR 31 19.21 +/- 0.57 0.000% * 0.1075% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 221 (8.01, 6.35, 132.83 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.49, residual support = 11.0: HN PHE 28 - QD TYR 31 5.34 +/- 0.11 76.759% * 88.5431% (0.41 1.50 11.06) = 99.660% kept HN THR 4 - QD TYR 31 7.78 +/- 1.41 12.489% * 0.7984% (0.28 0.02 0.02) = 0.146% HN LEU 26 - QD TYR 31 9.20 +/- 0.12 2.947% * 2.8462% (0.99 0.02 0.02) = 0.123% HN ASP- 87 - QD TYR 31 8.66 +/- 1.15 6.333% * 0.5029% (0.18 0.02 0.02) = 0.047% HN ALA 34 - QD TYR 31 10.59 +/- 0.50 1.351% * 0.9795% (0.34 0.02 0.02) = 0.019% HN ASP- 44 - QD TYR 31 17.08 +/- 0.67 0.074% * 2.8462% (0.99 0.02 0.02) = 0.003% HN SER 18 - QD TYR 31 19.92 +/- 0.45 0.029% * 1.6258% (0.57 0.02 0.02) = 0.001% HD21 ASN 69 - QD TYR 31 21.70 +/- 1.26 0.019% * 1.8577% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 223 (7.04, 7.54, 132.05 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.66, residual support = 61.7: O QE PHE 32 - QD PHE 32 2.23 +/- 0.00 99.999% * 98.9982% (0.90 3.66 61.66) = 100.000% kept HN LYS+ 17 - QD PHE 32 16.04 +/- 0.45 0.001% * 0.2704% (0.45 0.02 0.02) = 0.000% HZ2 TRP 50 - QD PHE 32 19.28 +/- 0.30 0.000% * 0.2935% (0.49 0.02 0.02) = 0.000% HD2 HIS 99 - QD PHE 32 25.68 +/- 1.07 0.000% * 0.4379% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 224 (6.15, 7.54, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 1.5: QE PHE 9 - QD PHE 32 5.51 +/- 0.14 100.000% *100.0000% (0.84 0.75 1.50) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.06 A, kept. Peak 225 (5.21, 7.54, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 6.47, residual support = 61.7: HA PHE 32 - QD PHE 32 1.64 +/- 0.06 100.000% *100.0000% (1.00 6.47 61.66) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 226 (4.38, 7.54, 132.05 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 5.7: T HA ASN 29 - QD PHE 32 2.25 +/- 0.30 98.900% * 99.0418% (0.95 2.00 5.70) = 99.996% kept HA PRO 33 - QD PHE 32 4.96 +/- 0.06 1.099% * 0.3232% (0.31 0.02 89.03) = 0.004% HA1 GLY 47 - QD PHE 32 21.00 +/- 0.56 0.000% * 0.6350% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.20, 7.54, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 6.51, residual support = 89.0: HD2 PRO 33 - QD PHE 32 2.85 +/- 0.04 100.000% *100.0000% (0.53 6.51 89.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 228 (3.65, 7.54, 132.05 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 6.52, residual support = 89.0: T HD3 PRO 33 - QD PHE 32 1.88 +/- 0.13 99.988% * 99.6823% (0.53 6.52 89.03) = 100.000% kept HD2 PRO 37 - QD PHE 32 8.89 +/- 0.05 0.010% * 0.0787% (0.14 0.02 0.02) = 0.000% HA2 GLY 58 - QD PHE 32 11.25 +/- 0.38 0.002% * 0.2390% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 229 (3.06, 7.54, 132.05 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.61, residual support = 61.7: O T QB PHE 32 - QD PHE 32 2.31 +/- 0.02 99.915% * 99.5898% (0.99 5.61 61.66) = 100.000% kept HB2 PHE 92 - QD PHE 32 8.17 +/- 0.34 0.052% * 0.3106% (0.87 0.02 0.02) = 0.000% HB2 PHE 9 - QD PHE 32 8.85 +/- 0.34 0.032% * 0.0996% (0.28 0.02 1.50) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (2.91, 7.54, 132.05 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.75, residual support = 5.7: T QB ASN 29 - QD PHE 32 3.37 +/- 0.25 99.949% * 97.7342% (0.84 0.75 5.70) = 99.999% kept HB2 TYR 93 - QD PHE 32 12.20 +/- 0.70 0.051% * 2.2658% (0.73 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 231 (0.74, 7.54, 132.05 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 2.0, residual support = 12.0: T QG1 VAL 61 - QD PHE 32 3.50 +/- 0.34 99.844% * 96.8181% (0.61 2.00 12.00) = 99.998% kept QD1 LEU 43 - QD PHE 32 11.12 +/- 0.62 0.117% * 1.5927% (1.00 0.02 0.02) = 0.002% QG2 VAL 71 - QD PHE 32 13.97 +/- 0.26 0.027% * 1.0965% (0.69 0.02 0.02) = 0.000% QG1 ILE 96 - QD PHE 32 16.33 +/- 0.51 0.011% * 0.4927% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.18, 7.54, 132.05 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 4.43, residual support = 27.2: T QE MET 54 - QD PHE 32 2.61 +/- 0.19 98.007% * 97.3714% (0.57 4.43 27.17) = 99.985% kept HD3 LYS+ 56 - QD PHE 32 5.39 +/- 0.71 1.768% * 0.7173% (0.92 0.02 0.02) = 0.013% QG2 THR 39 - QD PHE 32 7.80 +/- 0.44 0.158% * 0.7173% (0.92 0.02 0.02) = 0.001% HG3 GLU- 23 - QD PHE 32 9.36 +/- 0.32 0.053% * 0.2651% (0.34 0.02 0.02) = 0.000% QG2 THR 4 - QD PHE 32 12.97 +/- 2.03 0.010% * 0.7351% (0.95 0.02 0.02) = 0.000% HB3 LEU 43 - QD PHE 32 14.49 +/- 0.37 0.004% * 0.1938% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.82, 7.54, 132.05 ppm): 9 chemical-shift based assignments, quality = 0.339, support = 5.55, residual support = 88.5: HG3 PRO 33 - QD PHE 32 3.94 +/- 0.11 55.256% * 95.4155% (0.34 5.59 89.03) = 99.367% kept HB ILE 24 - QD PHE 32 4.38 +/- 0.42 31.856% * 0.8359% (0.84 0.02 11.22) = 0.502% HD3 PRO 25 - QD PHE 32 6.03 +/- 0.49 4.562% * 0.9919% (0.99 0.02 0.02) = 0.085% HB3 PRO 33 - QD PHE 32 5.65 +/- 0.05 6.320% * 0.1980% (0.20 0.02 89.03) = 0.024% HB3 ARG+ 90 - QD PHE 32 7.47 +/- 0.31 1.250% * 0.6874% (0.69 0.02 0.02) = 0.016% HG2 ARG+ 53 - QD PHE 32 8.91 +/- 0.55 0.440% * 0.4487% (0.45 0.02 0.02) = 0.004% HG LEU 42 - QD PHE 32 11.31 +/- 0.89 0.114% * 0.4114% (0.41 0.02 0.02) = 0.001% QE MET 10 - QD PHE 32 12.85 +/- 0.42 0.047% * 0.8359% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 11 - QD PHE 32 10.60 +/- 0.65 0.155% * 0.1753% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 234 (1.99, 7.54, 132.05 ppm): 6 chemical-shift based assignments, quality = 0.174, support = 5.55, residual support = 88.5: HG2 PRO 33 - QD PHE 32 4.39 +/- 0.05 63.838% * 94.2589% (0.18 5.58 89.03) = 99.401% kept HG3 MET 54 - QD PHE 32 4.96 +/- 0.60 34.760% * 1.0147% (0.53 0.02 27.17) = 0.583% HB2 ARG+ 53 - QD PHE 32 8.76 +/- 0.54 1.183% * 0.5953% (0.31 0.02 0.02) = 0.012% HB3 MET 1 - QD PHE 32 14.41 +/- 2.53 0.121% * 1.5444% (0.80 0.02 0.02) = 0.003% HB2 LYS+ 20 - QD PHE 32 15.40 +/- 0.67 0.036% * 1.9287% (1.00 0.02 0.02) = 0.001% HB VAL 65 - QD PHE 32 13.97 +/- 0.54 0.063% * 0.6579% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 235 (2.37, 7.54, 132.05 ppm): 5 chemical-shift based assignments, quality = 0.564, support = 2.99, residual support = 20.7: QG PRO 35 - QD PHE 32 4.08 +/- 0.26 75.276% * 96.1734% (0.57 3.00 20.75) = 99.624% kept HE3 LYS+ 56 - QD PHE 32 5.46 +/- 1.27 24.267% * 1.1101% (0.98 0.02 0.02) = 0.371% HB3 ASP- 89 - QD PHE 32 10.33 +/- 0.35 0.306% * 0.9824% (0.87 0.02 0.02) = 0.004% HB2 GLN 8 - QD PHE 32 11.89 +/- 0.21 0.132% * 0.6412% (0.57 0.02 0.02) = 0.001% HG3 GLU- 68 - QD PHE 32 16.71 +/- 0.46 0.018% * 1.0929% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 236 (2.58, 7.54, 132.05 ppm): 7 chemical-shift based assignments, quality = 0.697, support = 0.0139, residual support = 14.5: HD3 PRO 35 - QD PHE 32 5.52 +/- 0.29 31.566% * 25.8676% (1.00 0.02 20.75) = 69.709% kept HE2 LYS+ 56 - QD PHE 32 4.69 +/- 1.06 67.971% * 5.1192% (0.20 0.02 0.02) = 29.705% HG3 MET 10 - QD PHE 32 13.22 +/- 0.52 0.183% * 21.6064% (0.84 0.02 0.02) = 0.337% HG2 MET 1 - QD PHE 32 15.26 +/- 2.84 0.151% * 12.5911% (0.49 0.02 0.02) = 0.162% HB3 PHE 13 - QD PHE 32 16.73 +/- 1.55 0.058% * 9.7084% (0.38 0.02 0.02) = 0.048% HB3 ASN 100 - QD PHE 32 21.30 +/- 0.45 0.010% * 21.6064% (0.84 0.02 0.02) = 0.019% HA VAL 71 - QD PHE 32 15.91 +/- 0.38 0.061% * 3.5008% (0.14 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 12 structures by 0.13 A, eliminated. Peak unassigned. Peak 237 (7.54, 7.03, 131.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.66, residual support = 61.7: O QD PHE 32 - QE PHE 32 2.23 +/- 0.00 99.347% * 99.2917% (0.92 3.66 61.66) = 99.999% kept HN ASN 29 - QE PHE 32 5.30 +/- 0.46 0.653% * 0.1814% (0.31 0.02 5.70) = 0.001% HN LYS+ 80 - QE PHE 32 17.61 +/- 0.46 0.000% * 0.5270% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 238 (5.21, 7.03, 131.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.72, residual support = 61.7: HA PHE 32 - QE PHE 32 4.02 +/- 0.02 97.343% * 99.8876% (0.95 3.72 61.66) = 99.997% kept HA ARG+ 90 - QE PHE 32 7.40 +/- 0.36 2.657% * 0.1124% (0.20 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 239 (4.37, 7.03, 131.01 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 0.749, residual support = 5.7: HA ASN 29 - QE PHE 32 4.13 +/- 0.21 95.179% * 91.7545% (0.61 0.75 5.70) = 99.848% kept HA PRO 33 - QE PHE 32 6.87 +/- 0.10 4.773% * 2.7710% (0.69 0.02 89.03) = 0.151% HA ILE 14 - QE PHE 32 15.24 +/- 0.39 0.039% * 1.6585% (0.41 0.02 0.02) = 0.001% HA1 GLY 47 - QE PHE 32 20.02 +/- 0.53 0.008% * 3.8161% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 240 (4.21, 7.03, 131.01 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.54, residual support = 89.0: T HD2 PRO 33 - QE PHE 32 4.22 +/- 0.08 98.761% * 99.6554% (0.87 3.54 89.03) = 99.998% kept HA GLU- 59 - QE PHE 32 9.04 +/- 0.60 1.101% * 0.1444% (0.22 0.02 0.02) = 0.002% HA PHE 13 - QE PHE 32 12.86 +/- 0.81 0.138% * 0.2002% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.59, 7.03, 131.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.87, residual support = 11.2: QG2 ILE 24 - QE PHE 32 2.12 +/- 0.17 99.858% * 99.2938% (0.53 3.87 11.22) = 100.000% kept T QD2 LEU 22 - QE PHE 32 6.96 +/- 0.53 0.097% * 0.2174% (0.22 0.02 0.02) = 0.000% T QD1 LEU 42 - QE PHE 32 8.05 +/- 0.59 0.043% * 0.2715% (0.28 0.02 0.02) = 0.000% QD1 ILE 96 - QE PHE 32 12.45 +/- 0.39 0.003% * 0.2174% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 242 (0.75, 7.03, 131.01 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 2.0, residual support = 12.0: T QG1 VAL 61 - QE PHE 32 1.90 +/- 0.38 99.982% * 92.8389% (0.22 2.00 12.00) = 99.999% kept QD1 LEU 43 - QE PHE 32 10.47 +/- 0.75 0.015% * 3.0280% (0.73 0.02 0.02) = 0.000% QG2 VAL 71 - QE PHE 32 12.18 +/- 0.28 0.003% * 4.1331% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.18, 7.03, 131.01 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.79, residual support = 27.2: T QE MET 54 - QE PHE 32 2.67 +/- 0.11 99.018% * 97.8373% (0.65 4.79 27.17) = 99.995% kept HD3 LYS+ 56 - QE PHE 32 6.53 +/- 0.78 0.636% * 0.5483% (0.87 0.02 0.02) = 0.004% QG2 THR 39 - QE PHE 32 8.31 +/- 0.49 0.119% * 0.6100% (0.97 0.02 0.02) = 0.001% HG3 GLU- 23 - QE PHE 32 7.54 +/- 0.40 0.210% * 0.2599% (0.41 0.02 0.02) = 0.001% QG2 THR 4 - QE PHE 32 13.79 +/- 2.18 0.010% * 0.6196% (0.98 0.02 0.02) = 0.000% HB3 LEU 43 - QE PHE 32 13.38 +/- 0.44 0.007% * 0.1251% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.79, 7.03, 131.01 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 ARG+ 53 - QE PHE 32 8.34 +/- 0.56 34.645% * 14.3202% (0.69 0.02 0.02) = 35.420% HD2 LYS+ 55 - QE PHE 32 9.22 +/- 0.38 18.934% * 13.4863% (0.65 0.02 0.02) = 18.231% HG LEU 42 - QE PHE 32 9.57 +/- 0.97 16.593% * 15.1383% (0.73 0.02 0.02) = 17.934% HG3 ARG+ 53 - QE PHE 32 9.20 +/- 0.68 19.205% * 10.9683% (0.53 0.02 0.02) = 15.039% T HB3 LYS+ 17 - QE PHE 32 11.46 +/- 1.09 5.927% * 20.8011% (1.00 0.02 0.02) = 8.801% HG LEU 82 - QE PHE 32 12.34 +/- 0.44 3.293% * 15.1383% (0.73 0.02 0.02) = 3.559% T HB3 LYS+ 20 - QE PHE 32 14.22 +/- 0.43 1.402% * 10.1475% (0.49 0.02 0.02) = 1.016% Peak unassigned. Peak 245 (6.81, 7.14, 113.92 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 1.27, residual support = 75.2: O HH2 TRP 67 - HZ2 TRP 67 2.52 +/- 0.00 99.989% * 98.6974% (0.89 1.27 75.16) = 100.000% kept QD TYR 93 - HZ2 TRP 67 12.17 +/- 0.17 0.008% * 0.6513% (0.37 0.02 0.02) = 0.000% HE22 GLN 83 - HZ2 TRP 67 14.27 +/- 0.55 0.003% * 0.6513% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.48, 7.14, 113.92 ppm): 9 chemical-shift based assignments, quality = 0.222, support = 1.7, residual support = 10.2: HB2 SER 18 - HZ2 TRP 67 4.74 +/- 0.47 97.265% * 75.4054% (0.22 1.70 10.26) = 99.870% kept HA ASN 74 - HZ2 TRP 67 10.50 +/- 0.35 1.009% * 3.6763% (0.92 0.02 0.02) = 0.051% HA ASN 69 - HZ2 TRP 67 10.51 +/- 0.25 0.924% * 3.5716% (0.89 0.02 3.72) = 0.045% HA ASN 100 - HZ2 TRP 67 11.89 +/- 0.82 0.466% * 3.4545% (0.87 0.02 0.02) = 0.022% HA LYS+ 60 - HZ2 TRP 67 15.34 +/- 0.55 0.096% * 3.9736% (1.00 0.02 0.02) = 0.005% HA VAL 61 - HZ2 TRP 67 13.85 +/- 0.44 0.177% * 1.9385% (0.49 0.02 0.02) = 0.005% HA VAL 7 - HZ2 TRP 67 17.81 +/- 0.50 0.039% * 3.7672% (0.94 0.02 0.02) = 0.002% HA TYR 31 - HZ2 TRP 67 19.79 +/- 0.53 0.021% * 0.8866% (0.22 0.02 0.02) = 0.000% HA MET 1 - HZ2 TRP 67 28.97 +/- 2.41 0.002% * 3.3264% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 247 (1.88, 7.14, 113.92 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB PHE 70 - HZ2 TRP 67 6.96 +/- 0.41 27.150% * 18.5495% (0.99 0.02 1.41) = 42.491% HB2 LYS+ 17 - HZ2 TRP 67 7.07 +/- 0.93 26.914% * 14.3026% (0.76 0.02 0.58) = 32.477% QB LYS+ 80 - HZ2 TRP 67 8.19 +/- 0.31 10.200% * 18.0613% (0.96 0.02 0.02) = 15.543% HB3 LYS+ 11 - HZ2 TRP 67 6.98 +/- 0.85 28.406% * 2.5328% (0.14 0.02 0.02) = 6.070% QB LYS+ 72 - HZ2 TRP 67 9.36 +/- 0.26 4.421% * 5.7764% (0.31 0.02 0.02) = 2.154% QB MET 54 - HZ2 TRP 67 10.32 +/- 0.57 2.709% * 4.1666% (0.22 0.02 0.02) = 0.952% HB VAL 7 - HZ2 TRP 67 16.51 +/- 0.68 0.155% * 18.5495% (0.99 0.02 0.02) = 0.242% HB3 GLU- 59 - HZ2 TRP 67 20.25 +/- 0.80 0.046% * 18.0613% (0.96 0.02 0.02) = 0.070% Peak unassigned. Peak 248 (3.16, 7.14, 113.92 ppm): 6 chemical-shift based assignments, quality = 0.373, support = 1.99, residual support = 10.2: HB3 SER 18 - HZ2 TRP 67 3.80 +/- 0.36 69.893% * 93.7441% (0.37 2.00 10.26) = 99.646% kept HB2 PHE 13 - HZ2 TRP 67 5.35 +/- 1.80 30.032% * 0.7709% (0.31 0.02 0.02) = 0.352% QB HIS 99 - HZ2 TRP 67 14.14 +/- 0.84 0.035% * 1.7158% (0.69 0.02 0.02) = 0.001% HD3 ARG+ 90 - HZ2 TRP 67 17.76 +/- 1.07 0.012% * 1.6159% (0.65 0.02 0.02) = 0.000% HB3 TYR 86 - HZ2 TRP 67 16.81 +/- 0.94 0.014% * 1.2158% (0.49 0.02 0.02) = 0.000% HD2 ARG+ 48 - HZ2 TRP 67 16.24 +/- 0.50 0.015% * 0.9375% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 249 (6.97, 7.28, 132.05 ppm): 4 chemical-shift based assignments, quality = 0.477, support = 0.02, residual support = 0.02: HE ARG+ 90 - QD PHE 36 4.65 +/- 0.42 99.950% * 14.6222% (0.48 0.02 0.02) = 99.902% kept HN PHE 70 - QD PHE 36 19.55 +/- 0.36 0.020% * 29.4456% (0.96 0.02 0.02) = 0.040% QD TYR 97 - QD PHE 36 19.57 +/- 0.41 0.020% * 28.9911% (0.95 0.02 0.02) = 0.039% HH2 TRP 50 - QD PHE 36 21.87 +/- 0.52 0.010% * 26.9411% (0.88 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 250 (3.07, 7.28, 132.05 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 1.92, residual support = 3.38: QB PHE 32 - QD PHE 36 4.44 +/- 0.24 99.419% * 98.3684% (0.88 1.92 3.38) = 99.995% kept HB2 PHE 92 - QD PHE 36 11.40 +/- 0.41 0.365% * 1.1195% (0.96 0.02 0.02) = 0.004% HB2 PHE 9 - QD PHE 36 12.52 +/- 0.54 0.216% * 0.5121% (0.44 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.94, 7.28, 132.05 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB ASN 29 - QD PHE 36 6.72 +/- 0.21 59.870% * 5.1676% (0.27 0.02 0.02) = 39.405% HB2 ASP- 89 - QD PHE 36 8.97 +/- 0.75 11.999% * 14.8824% (0.78 0.02 0.02) = 22.743% HD3 ARG+ 88 - QD PHE 36 8.27 +/- 0.62 18.641% * 8.3326% (0.44 0.02 0.02) = 19.784% QE LYS+ 55 - QD PHE 36 9.99 +/- 0.58 5.982% * 13.4961% (0.71 0.02 0.02) = 10.283% HB3 PHE 9 - QD PHE 36 11.36 +/- 0.52 2.697% * 18.4214% (0.97 0.02 0.02) = 6.329% HE3 LYS+ 60 - QD PHE 36 14.92 +/- 0.66 0.522% * 13.4961% (0.71 0.02 0.02) = 0.898% QE LYS+ 17 - QD PHE 36 17.15 +/- 0.54 0.220% * 17.1569% (0.90 0.02 0.02) = 0.480% HD3 ARG+ 48 - QD PHE 36 20.86 +/- 0.52 0.068% * 9.0467% (0.48 0.02 0.02) = 0.078% Peak unassigned. Peak 252 (0.95, 7.28, 132.05 ppm): 9 chemical-shift based assignments, quality = 0.109, support = 0.0144, residual support = 0.0144: QG1 VAL 40 - QD PHE 36 5.64 +/- 0.35 92.622% * 2.8617% (0.15 0.02 0.02) = 71.985% kept HG3 LYS+ 56 - QD PHE 36 9.82 +/- 0.69 3.643% * 17.8989% (0.95 0.02 0.02) = 17.710% QG2 VAL 52 - QD PHE 36 11.71 +/- 0.62 1.187% * 12.7399% (0.67 0.02 0.02) = 4.106% T QG2 ILE 85 - QD PHE 36 12.53 +/- 0.50 0.828% * 11.2492% (0.59 0.02 0.02) = 2.529% QG2 THR 64 - QD PHE 36 11.40 +/- 0.45 1.414% * 6.3265% (0.33 0.02 0.02) = 2.429% QD2 LEU 82 - QD PHE 36 16.07 +/- 0.52 0.181% * 16.6333% (0.88 0.02 0.02) = 0.817% T QG2 ILE 14 - QD PHE 36 19.20 +/- 0.70 0.064% * 18.1796% (0.96 0.02 0.02) = 0.317% T HB3 ARG+ 48 - QD PHE 36 22.13 +/- 0.60 0.026% * 11.2492% (0.59 0.02 0.02) = 0.080% HG LEU 76 - QD PHE 36 21.14 +/- 1.00 0.035% * 2.8617% (0.15 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 12 structures by 0.19 A, eliminated. Peak unassigned. Peak 253 (0.76, 7.28, 132.05 ppm): 5 chemical-shift based assignments, quality = 0.14, support = 0.0163, residual support = 0.0163: QG2 VAL 61 - QD PHE 36 8.35 +/- 0.30 89.601% * 9.8278% (0.17 0.02 0.02) = 81.411% kept QD1 LEU 43 - QD PHE 36 12.35 +/- 0.59 8.820% * 17.3204% (0.30 0.02 0.02) = 14.124% QG2 VAL 71 - QD PHE 36 18.38 +/- 0.36 0.794% * 46.8729% (0.82 0.02 0.02) = 3.442% QG2 ILE 96 - QD PHE 36 19.91 +/- 0.37 0.493% * 17.3204% (0.30 0.02 0.02) = 0.789% HB2 LEU 76 - QD PHE 36 21.73 +/- 0.42 0.292% * 8.6586% (0.15 0.02 0.02) = 0.234% Distance limit 5.50 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 254 (1.18, 7.28, 132.05 ppm): 7 chemical-shift based assignments, quality = 0.514, support = 0.0117, residual support = 0.0117: T QE MET 54 - QD PHE 36 6.52 +/- 0.31 57.523% * 19.5443% (0.88 0.02 0.02) = 58.489% kept QG2 THR 39 - QD PHE 36 7.57 +/- 0.70 25.941% * 21.3611% (0.96 0.02 0.02) = 28.828% HD3 LYS+ 56 - QD PHE 36 8.75 +/- 0.58 10.600% * 13.2179% (0.59 0.02 0.02) = 7.289% QG2 THR 4 - QD PHE 36 10.85 +/- 1.77 4.398% * 21.0314% (0.95 0.02 0.02) = 4.812% HB3 LEU 42 - QD PHE 36 12.93 +/- 0.57 0.969% * 6.0592% (0.27 0.02 0.02) = 0.306% T HG3 GLU- 23 - QD PHE 36 15.90 +/- 0.27 0.282% * 14.9695% (0.67 0.02 0.02) = 0.219% QG1 VAL 65 - QD PHE 36 15.84 +/- 0.54 0.286% * 3.8166% (0.17 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 20 structures by 1.02 A, eliminated. Peak unassigned. Peak 255 (1.90, 7.28, 132.05 ppm): 11 chemical-shift based assignments, quality = 0.165, support = 1.62, residual support = 14.4: QG PRO 37 - QD PHE 36 5.66 +/- 0.19 12.915% * 82.2416% (0.27 2.67 23.70) = 60.639% kept HB3 TYR 31 - QD PHE 36 4.05 +/- 0.45 84.944% * 8.0987% (0.30 0.24 0.02) = 39.276% HB VAL 7 - QD PHE 36 7.78 +/- 0.39 1.814% * 0.6152% (0.27 0.02 0.02) = 0.064% QB GLU- 6 - QD PHE 36 10.85 +/- 0.52 0.243% * 1.1642% (0.52 0.02 0.02) = 0.016% HB2 LYS+ 60 - QD PHE 36 16.21 +/- 0.31 0.024% * 1.2528% (0.55 0.02 0.02) = 0.002% HB3 GLU- 59 - QD PHE 36 16.28 +/- 0.48 0.023% * 0.7548% (0.33 0.02 0.02) = 0.001% HB VAL 71 - QD PHE 36 20.67 +/- 0.37 0.005% * 2.1355% (0.95 0.02 0.02) = 0.001% QB PHE 70 - QD PHE 36 16.44 +/- 0.32 0.021% * 0.3875% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 17 - QD PHE 36 20.52 +/- 0.78 0.006% * 1.3421% (0.59 0.02 0.02) = 0.000% QB LYS+ 80 - QD PHE 36 21.83 +/- 0.39 0.004% * 0.7548% (0.33 0.02 0.02) = 0.000% HB3 GLU- 16 - QD PHE 36 24.46 +/- 1.04 0.002% * 1.2528% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.19 A, eliminated. Peak unassigned. Peak 256 (8.44, 7.28, 132.05 ppm): 4 chemical-shift based assignments, quality = 0.971, support = 1.81, residual support = 3.61: HN PHE 36 - QD PHE 36 4.48 +/- 0.18 96.379% * 98.8094% (0.97 1.81 3.61) = 99.993% kept HN THR 91 - QD PHE 36 7.88 +/- 0.40 3.569% * 0.1704% (0.15 0.02 0.02) = 0.006% HN GLU- 23 - QD PHE 36 16.12 +/- 0.33 0.046% * 0.2185% (0.19 0.02 0.02) = 0.000% HN GLY 47 - QD PHE 36 22.64 +/- 1.03 0.006% * 0.8018% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 257 (8.65, 7.54, 132.05 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HN GLN 8 - QD PHE 32 9.70 +/- 0.25 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.20 A, eliminated. Peak unassigned. Peak 258 (1.82, 6.08, 132.05 ppm): 11 chemical-shift based assignments, quality = 0.958, support = 1.85, residual support = 4.23: T HD3 PRO 25 - QD PHE 9 4.31 +/- 0.33 39.925% * 94.7376% (0.97 1.86 4.26) = 99.277% kept HB3 LYS+ 11 - QD PHE 9 4.28 +/- 0.97 49.144% * 0.3598% (0.34 0.02 1.48) = 0.464% QE MET 10 - QD PHE 9 6.12 +/- 0.41 5.600% * 1.0340% (0.98 0.02 44.69) = 0.152% HB ILE 24 - QD PHE 9 6.55 +/- 0.24 3.309% * 1.0340% (0.98 0.02 0.02) = 0.090% QB MET 54 - QD PHE 9 8.08 +/- 0.30 1.027% * 0.2348% (0.22 0.02 0.02) = 0.006% HB3 ARG+ 90 - QD PHE 9 10.95 +/- 0.49 0.160% * 0.9460% (0.90 0.02 0.02) = 0.004% HG LEU 42 - QD PHE 9 9.21 +/- 0.73 0.508% * 0.2348% (0.22 0.02 0.02) = 0.003% HG3 PRO 33 - QD PHE 9 10.61 +/- 0.29 0.194% * 0.5972% (0.57 0.02 0.02) = 0.003% HB3 PRO 33 - QD PHE 9 12.62 +/- 0.24 0.068% * 0.3959% (0.38 0.02 0.02) = 0.001% HG2 ARG+ 53 - QD PHE 9 13.35 +/- 0.43 0.048% * 0.2630% (0.25 0.02 0.02) = 0.000% QB LYS+ 72 - QD PHE 9 15.82 +/- 0.35 0.017% * 0.1628% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 259 (1.58, 6.08, 132.05 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG ARG+ 90 - QD PHE 9 8.72 +/- 0.73 20.648% * 27.1295% (0.92 0.02 0.02) = 38.546% HG12 ILE 85 - QD PHE 9 7.39 +/- 0.40 51.185% * 8.1713% (0.28 0.02 3.23) = 28.779% QB LEU 26 - QD PHE 9 9.30 +/- 0.26 12.987% * 23.5329% (0.80 0.02 0.02) = 21.030% QG LYS+ 80 - QD PHE 9 11.68 +/- 0.51 3.462% * 28.8071% (0.98 0.02 0.02) = 6.862% HB VAL 94 - QD PHE 9 9.83 +/- 0.50 9.844% * 5.8161% (0.20 0.02 0.02) = 3.940% HB ILE 96 - QD PHE 9 12.88 +/- 0.35 1.874% * 6.5430% (0.22 0.02 0.02) = 0.844% Peak unassigned. Peak 260 (2.07, 6.08, 132.05 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 0.33, residual support = 1.46: HB2 LYS+ 11 - QD PHE 9 5.01 +/- 0.15 73.166% * 83.6388% (0.99 0.34 1.48) = 98.548% kept HG3 GLN 83 - QD PHE 9 6.33 +/- 0.78 21.969% * 3.2555% (0.65 0.02 0.80) = 1.152% HG2 MET 54 - QD PHE 9 8.39 +/- 0.73 3.726% * 3.6543% (0.73 0.02 0.02) = 0.219% QB ARG+ 88 - QD PHE 9 10.45 +/- 0.34 0.931% * 4.9328% (0.98 0.02 0.02) = 0.074% HB3 PRO 37 - QD PHE 9 14.68 +/- 0.30 0.118% * 2.0689% (0.41 0.02 0.02) = 0.004% HB2 GLU- 16 - QD PHE 9 15.45 +/- 0.87 0.090% * 2.4496% (0.49 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 261 (2.94, 6.08, 132.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 45.1: O HB3 PHE 9 - QD PHE 9 2.28 +/- 0.00 99.867% * 97.3014% (0.97 3.00 45.09) = 99.999% kept QE LYS+ 17 - QD PHE 9 8.49 +/- 1.12 0.050% * 0.5830% (0.87 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 9 8.10 +/- 0.37 0.051% * 0.2293% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 60 - QD PHE 9 11.11 +/- 1.21 0.009% * 0.4348% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 88 - QD PHE 9 10.69 +/- 1.01 0.012% * 0.2523% (0.38 0.02 0.02) = 0.000% HB2 ASP- 89 - QD PHE 9 11.57 +/- 0.54 0.006% * 0.4881% (0.73 0.02 0.02) = 0.000% QE LYS+ 55 - QD PHE 9 12.50 +/- 0.27 0.004% * 0.4348% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 48 - QD PHE 9 17.29 +/- 0.41 0.001% * 0.2763% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 262 (3.04, 6.08, 132.05 ppm): 4 chemical-shift based assignments, quality = 0.177, support = 0.0115, residual support = 0.862: QB PHE 32 - QD PHE 9 7.45 +/- 0.24 72.406% * 16.9701% (0.31 0.02 1.50) = 57.478% kept HE2 LYS+ 60 - QD PHE 9 11.04 +/- 1.84 10.361% * 44.0263% (0.80 0.02 0.02) = 21.338% HA ARG+ 88 - QD PHE 9 9.62 +/- 0.85 16.659% * 26.7627% (0.49 0.02 0.02) = 20.855% HB3 ASN 69 - QD PHE 9 16.85 +/- 0.62 0.575% * 12.2409% (0.22 0.02 0.02) = 0.329% Distance limit 5.50 A violated in 20 structures by 1.95 A, eliminated. Peak unassigned. Peak 263 (5.01, 6.08, 132.05 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.74, residual support = 45.1: T HA PHE 9 - QD PHE 9 3.63 +/- 0.06 98.546% * 99.0371% (0.92 3.74 45.09) = 99.994% kept HA VAL 94 - QD PHE 9 7.58 +/- 0.35 1.240% * 0.3942% (0.69 0.02 0.02) = 0.005% HA LEU 63 - QD PHE 9 10.12 +/- 0.29 0.213% * 0.5687% (0.99 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 264 (5.38, 6.08, 132.05 ppm): 2 chemical-shift based assignments, quality = 0.333, support = 0.0103, residual support = 0.0103: HA LEU 42 - QD PHE 9 9.05 +/- 0.35 52.969% * 48.5004% (0.65 0.02 0.02) = 51.472% kept HA THR 91 - QD PHE 9 9.24 +/- 0.50 47.031% * 51.4996% (0.69 0.02 0.02) = 48.528% Distance limit 5.50 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 265 (7.00, 6.08, 132.05 ppm): 5 chemical-shift based assignments, quality = 0.593, support = 0.0148, residual support = 0.0148: HE ARG+ 90 - QD PHE 9 7.32 +/- 0.58 75.312% * 32.8690% (0.80 0.02 0.02) = 74.001% kept HE3 TRP 67 - QD PHE 9 9.04 +/- 0.36 22.310% * 37.8925% (0.92 0.02 0.02) = 25.272% HN PHE 70 - QD PHE 9 14.08 +/- 0.34 1.580% * 10.2355% (0.25 0.02 0.02) = 0.484% HZ2 TRP 50 - QD PHE 9 17.09 +/- 0.38 0.488% * 12.6695% (0.31 0.02 0.02) = 0.185% HD2 HIS 99 - QD PHE 9 18.50 +/- 0.95 0.310% * 6.3336% (0.15 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 266 (6.56, 6.16, 131.79 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: QE TYR 45 - QE PHE 9 10.50 +/- 0.70 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 5.00 A, eliminated. Peak unassigned. Peak 267 (7.04, 6.16, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 0.75, residual support = 1.5: QE PHE 32 - QE PHE 9 4.42 +/- 0.26 99.707% * 94.8396% (0.73 0.75 1.50) = 99.994% kept HN LYS+ 17 - QE PHE 9 12.49 +/- 0.73 0.214% * 2.2531% (0.65 0.02 0.02) = 0.005% HZ2 TRP 50 - QE PHE 9 15.41 +/- 0.43 0.059% * 1.0750% (0.31 0.02 0.02) = 0.001% HD2 HIS 99 - QE PHE 9 18.57 +/- 1.07 0.020% * 1.8324% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 268 (1.23, 6.16, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 0.748, residual support = 1.45: HB3 LEU 82 - QE PHE 9 4.68 +/- 0.18 81.791% * 93.5965% (0.92 0.75 1.46) = 99.676% kept HB3 LEU 42 - QE PHE 9 6.24 +/- 0.52 16.141% * 1.4225% (0.53 0.02 0.02) = 0.299% HB3 LYS+ 56 - QE PHE 9 11.98 +/- 0.55 0.308% * 2.6502% (0.98 0.02 0.02) = 0.011% HG3 GLU- 23 - QE PHE 9 9.16 +/- 0.52 1.538% * 0.4735% (0.18 0.02 0.02) = 0.009% QG1 VAL 65 - QE PHE 9 12.59 +/- 0.27 0.221% * 1.8572% (0.69 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 269 (0.93, 6.16, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.436, support = 0.012, residual support = 0.875: QD2 LEU 82 - QE PHE 9 6.18 +/- 0.29 60.257% * 17.8632% (0.73 0.02 1.46) = 60.105% kept QG2 VAL 52 - QE PHE 9 7.16 +/- 0.43 25.553% * 22.7086% (0.92 0.02 0.02) = 32.402% QD1 LEU 26 - QE PHE 9 8.47 +/- 0.29 9.505% * 6.8397% (0.28 0.02 0.02) = 3.630% HG3 LYS+ 56 - QE PHE 9 11.10 +/- 1.16 2.192% * 14.9206% (0.61 0.02 0.02) = 1.826% QG2 ILE 14 - QE PHE 9 10.85 +/- 0.84 2.315% * 13.9273% (0.57 0.02 0.02) = 1.801% HB3 ARG+ 48 - QE PHE 9 16.39 +/- 0.71 0.179% * 23.7406% (0.97 0.02 0.02) = 0.237% Distance limit 5.50 A violated in 19 structures by 0.68 A, eliminated. Peak unassigned. Peak 270 (1.46, 6.16, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 2.13, residual support = 27.5: T HB3 PHE 84 - QE PHE 9 3.22 +/- 0.45 98.538% * 96.8035% (1.00 2.13 27.46) = 99.993% kept HB3 GLU- 23 - QE PHE 9 8.25 +/- 0.47 0.483% * 0.7884% (0.87 0.02 0.02) = 0.004% HG3 LYS+ 17 - QE PHE 9 9.63 +/- 1.01 0.218% * 0.4424% (0.49 0.02 0.02) = 0.001% HB2 LEU 63 - QE PHE 9 7.86 +/- 0.27 0.609% * 0.1402% (0.15 0.02 0.02) = 0.001% HG12 ILE 95 - QE PHE 9 10.03 +/- 0.33 0.131% * 0.4782% (0.53 0.02 0.02) = 0.001% HG3 LYS+ 72 - QE PHE 9 14.51 +/- 0.31 0.015% * 0.5880% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 48 - QE PHE 9 16.98 +/- 0.52 0.006% * 0.7592% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 271 (1.80, 6.16, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.442, support = 0.74, residual support = 4.2: HD3 PRO 25 - QE PHE 9 4.79 +/- 0.51 60.099% * 83.1140% (0.45 0.75 4.26) = 98.626% kept HG LEU 42 - QE PHE 9 7.34 +/- 0.81 6.354% * 4.8457% (0.98 0.02 0.02) = 0.608% HB ILE 24 - QE PHE 9 5.70 +/- 0.29 21.763% * 1.1006% (0.22 0.02 0.02) = 0.473% HG LEU 82 - QE PHE 9 7.08 +/- 0.24 6.084% * 0.9783% (0.20 0.02 1.46) = 0.118% QE MET 10 - QE PHE 9 7.50 +/- 0.44 4.597% * 1.1006% (0.22 0.02 44.69) = 0.100% HG2 ARG+ 53 - QE PHE 9 11.22 +/- 0.42 0.386% * 4.8999% (0.99 0.02 0.02) = 0.037% HB3 LYS+ 17 - QE PHE 9 10.87 +/- 1.40 0.580% * 3.1980% (0.65 0.02 0.02) = 0.037% HD2 LYS+ 55 - QE PHE 9 13.35 +/- 0.38 0.137% * 0.7628% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 272 (2.14, 6.16, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.197, support = 2.28, residual support = 27.3: T HB2 PHE 84 - QE PHE 9 3.50 +/- 0.49 83.045% * 82.8914% (0.20 2.29 27.46) = 99.532% kept T HB2 LEU 82 - QE PHE 9 5.07 +/- 0.40 11.011% * 1.7783% (0.49 0.02 1.46) = 0.283% QB MET 10 - QE PHE 9 6.05 +/- 0.29 3.904% * 1.5020% (0.41 0.02 44.69) = 0.085% QG GLN 8 - QE PHE 9 7.00 +/- 0.31 1.550% * 3.6535% (1.00 0.02 14.91) = 0.082% HB ILE 85 - QE PHE 9 8.67 +/- 0.27 0.397% * 2.5096% (0.69 0.02 3.23) = 0.014% HB2 ASN 74 - QE PHE 9 11.84 +/- 0.43 0.068% * 2.7921% (0.76 0.02 0.02) = 0.003% HB2 GLU- 59 - QE PHE 9 14.49 +/- 0.44 0.020% * 2.5096% (0.69 0.02 0.02) = 0.001% HB3 MET 101 - QE PHE 9 18.93 +/- 1.32 0.006% * 2.3635% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 273 (2.77, 6.16, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.388, support = 0.127, residual support = 0.0559: HB3 TYR 93 - QE PHE 9 7.41 +/- 0.52 8.689% * 81.6287% (0.73 0.24 0.10) = 53.377% kept HB3 PHE 28 - QE PHE 9 4.86 +/- 0.52 88.068% * 6.8835% (0.73 0.02 0.02) = 45.622% HB2 TYR 81 - QE PHE 9 8.71 +/- 0.29 3.064% * 3.8971% (0.41 0.02 0.02) = 0.899% HB2 ASP- 73 - QE PHE 9 14.03 +/- 0.47 0.179% * 7.5906% (0.80 0.02 0.02) = 0.102% Distance limit 5.50 A violated in 20 structures by 1.91 A, eliminated. Peak unassigned. Peak 274 (2.98, 6.16, 131.79 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 0.237, residual support = 1.48: QE LYS+ 11 - QE PHE 9 2.72 +/- 0.67 99.690% * 76.8687% (0.84 0.24 1.48) = 99.990% kept HD3 ARG+ 88 - QE PHE 9 11.15 +/- 1.19 0.049% * 4.0835% (0.53 0.02 0.02) = 0.003% QE LYS+ 72 - QE PHE 9 12.96 +/- 0.43 0.020% * 5.9315% (0.76 0.02 0.02) = 0.002% QE LYS+ 55 - QE PHE 9 10.96 +/- 0.29 0.053% * 2.1580% (0.28 0.02 0.02) = 0.001% HB2 ASP- 89 - QE PHE 9 10.88 +/- 0.60 0.063% * 1.7280% (0.22 0.02 0.02) = 0.001% HE3 LYS+ 60 - QE PHE 9 11.27 +/- 1.24 0.037% * 2.1580% (0.28 0.02 0.02) = 0.001% HB2 TYR 97 - QE PHE 9 11.30 +/- 0.42 0.048% * 1.3593% (0.18 0.02 0.02) = 0.001% QE LYS+ 20 - QE PHE 9 12.08 +/- 0.41 0.033% * 1.9353% (0.25 0.02 0.02) = 0.001% HD3 ARG+ 48 - QE PHE 9 15.50 +/- 0.46 0.007% * 3.7779% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 275 (6.11, 7.11, 133.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 276 (6.35, 7.11, 133.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 1.49, residual support = 11.1: T QD TYR 31 - QD PHE 28 4.15 +/- 0.38 99.935% * 98.7124% (0.99 1.49 11.06) = 99.999% kept HD1 TRP 67 - QD PHE 28 14.36 +/- 0.83 0.065% * 1.2876% (0.97 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 277 (4.29, 7.11, 133.09 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 55.9: T HA PHE 28 - QD PHE 28 3.30 +/- 0.14 99.883% * 99.2780% (0.87 4.26 55.86) = 100.000% kept HA ALA 2 - QD PHE 28 11.93 +/- 1.98 0.085% * 0.2406% (0.45 0.02 0.02) = 0.000% HA PRO 12 - QD PHE 28 12.76 +/- 0.66 0.032% * 0.4814% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 278 (2.77, 7.11, 133.09 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.54, residual support = 55.9: O T HB3 PHE 28 - QD PHE 28 2.29 +/- 0.01 99.985% * 98.5127% (0.73 3.54 55.86) = 100.000% kept HB3 TYR 93 - QD PHE 28 10.65 +/- 0.71 0.011% * 0.5573% (0.73 0.02 0.02) = 0.000% T HB2 TYR 81 - QD PHE 28 12.59 +/- 0.69 0.004% * 0.3155% (0.41 0.02 0.02) = 0.000% T HB2 ASP- 73 - QD PHE 28 19.69 +/- 0.75 0.000% * 0.6145% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.79, 7.11, 133.09 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 2.22, residual support = 21.1: HD3 PRO 25 - QD PHE 28 3.58 +/- 0.42 99.765% * 84.1621% (0.20 2.23 21.11) = 99.993% kept HG LEU 42 - QD PHE 28 12.53 +/- 0.97 0.064% * 3.6160% (0.95 0.02 0.02) = 0.003% HG LEU 82 - QD PHE 28 12.71 +/- 0.47 0.070% * 1.7138% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 17 - QD PHE 28 14.34 +/- 1.04 0.029% * 3.5287% (0.92 0.02 0.02) = 0.001% HG2 ARG+ 53 - QD PHE 28 14.45 +/- 1.38 0.028% * 3.5287% (0.92 0.02 0.02) = 0.001% HD2 LYS+ 55 - QD PHE 28 15.21 +/- 1.12 0.020% * 1.4347% (0.38 0.02 0.02) = 0.000% HG3 ARG+ 53 - QD PHE 28 15.36 +/- 1.21 0.019% * 1.0628% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD PHE 28 18.94 +/- 0.75 0.005% * 0.9532% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 280 (1.43, 7.11, 133.09 ppm): 6 chemical-shift based assignments, quality = 0.111, support = 0.0144, residual support = 0.0144: T HB3 PHE 84 - QD PHE 28 6.35 +/- 0.59 89.457% * 4.4488% (0.15 0.02 0.02) = 72.170% kept HB2 LEU 63 - QD PHE 28 12.03 +/- 0.78 2.196% * 28.7691% (1.00 0.02 0.02) = 11.457% HB3 GLU- 23 - QD PHE 28 10.10 +/- 0.27 6.049% * 9.8352% (0.34 0.02 0.02) = 10.789% HG13 ILE 38 - QD PHE 28 12.37 +/- 1.22 2.016% * 11.8537% (0.41 0.02 0.02) = 4.333% HB3 ASN 74 - QD PHE 28 17.99 +/- 0.53 0.185% * 28.7691% (1.00 0.02 0.02) = 0.965% HG3 LYS+ 72 - QD PHE 28 20.09 +/- 0.58 0.096% * 16.3240% (0.57 0.02 0.02) = 0.286% Distance limit 5.50 A violated in 19 structures by 0.88 A, eliminated. Peak unassigned. Peak 281 (8.00, 7.11, 133.09 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.18, residual support = 12.4: HN LEU 26 - QD PHE 28 4.99 +/- 0.23 97.745% * 97.0923% (0.87 3.18 12.41) = 99.988% kept HN THR 4 - QD PHE 28 11.26 +/- 1.78 1.210% * 0.4556% (0.65 0.02 0.02) = 0.006% HN ALA 34 - QD PHE 28 11.98 +/- 1.21 0.833% * 0.5114% (0.73 0.02 0.02) = 0.004% HN SER 18 - QD PHE 28 15.97 +/- 0.38 0.098% * 0.6501% (0.92 0.02 0.02) = 0.001% HN ASP- 44 - QD PHE 28 16.39 +/- 0.72 0.089% * 0.6109% (0.87 0.02 0.02) = 0.001% HD21 ASN 69 - QD PHE 28 20.69 +/- 1.30 0.025% * 0.6797% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 282 (0.58, 7.11, 133.09 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.23, residual support = 19.8: QG2 ILE 24 - QD PHE 28 3.45 +/- 0.73 99.028% * 98.7793% (0.28 4.23 19.78) = 99.994% kept T QD2 LEU 22 - QD PHE 28 8.59 +/- 0.63 0.608% * 0.7535% (0.45 0.02 0.02) = 0.005% T QD2 LEU 63 - QD PHE 28 9.07 +/- 0.79 0.364% * 0.4673% (0.28 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 283 (0.31, 7.11, 133.09 ppm): 4 chemical-shift based assignments, quality = 0.926, support = 0.0196, residual support = 0.0196: QG1 VAL 7 - QD PHE 28 3.71 +/- 0.79 94.686% * 35.9896% (0.95 0.02 0.02) = 97.875% kept QD1 ILE 24 - QD PHE 28 6.56 +/- 0.73 4.510% * 11.7427% (0.31 0.02 19.78) = 1.521% QD1 LEU 63 - QD PHE 28 8.99 +/- 0.75 0.706% * 26.1338% (0.69 0.02 0.02) = 0.530% QG1 VAL 71 - QD PHE 28 12.65 +/- 0.43 0.099% * 26.1338% (0.69 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 284 (2.21, 7.11, 133.09 ppm): 7 chemical-shift based assignments, quality = 0.222, support = 4.31, residual support = 21.1: HB2 PRO 25 - QD PHE 28 4.44 +/- 0.70 91.444% * 91.8071% (0.22 4.31 21.11) = 99.861% kept QG GLU- 6 - QD PHE 28 6.99 +/- 0.62 8.011% * 1.3886% (0.73 0.02 0.02) = 0.132% HB2 LEU 42 - QD PHE 28 12.36 +/- 0.93 0.431% * 0.9308% (0.49 0.02 0.02) = 0.005% QB GLU- 68 - QD PHE 28 16.14 +/- 0.67 0.070% * 1.0061% (0.53 0.02 0.02) = 0.001% QG GLU- 77 - QD PHE 28 18.35 +/- 0.41 0.027% * 1.8089% (0.95 0.02 0.02) = 0.001% HB2 GLU- 77 - QD PHE 28 20.76 +/- 0.41 0.012% * 1.4614% (0.76 0.02 0.02) = 0.000% HB2 MET 101 - QD PHE 28 23.56 +/- 1.29 0.005% * 1.5972% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 285 (3.00, 7.11, 133.09 ppm): 7 chemical-shift based assignments, quality = 0.513, support = 0.0169, residual support = 0.0169: QE LYS+ 11 - QD PHE 28 6.22 +/- 0.91 75.385% * 13.2758% (0.61 0.02 0.02) = 84.608% kept HA ARG+ 88 - QD PHE 28 8.94 +/- 1.29 13.684% * 8.9985% (0.41 0.02 0.02) = 10.410% HE2 LYS+ 60 - QD PHE 28 9.22 +/- 1.40 9.886% * 3.8333% (0.18 0.02 0.02) = 3.204% HB2 TYR 97 - QD PHE 28 15.09 +/- 0.50 0.437% * 21.1236% (0.97 0.02 0.02) = 0.780% QE LYS+ 20 - QD PHE 28 15.36 +/- 0.72 0.384% * 21.8396% (1.00 0.02 0.02) = 0.709% QE LYS+ 72 - QD PHE 28 17.95 +/- 0.55 0.151% * 15.0351% (0.69 0.02 0.02) = 0.192% HB3 ASN 69 - QD PHE 28 20.08 +/- 0.92 0.073% * 15.8941% (0.73 0.02 0.02) = 0.098% Distance limit 5.50 A violated in 16 structures by 0.83 A, eliminated. Peak unassigned. Peak 286 (8.71, 7.11, 133.09 ppm): 7 chemical-shift based assignments, quality = 0.309, support = 5.29, residual support = 26.8: HN GLY 27 - QD PHE 28 3.80 +/- 0.77 95.171% * 95.6812% (0.31 5.29 26.81) = 99.965% kept HN MET 10 - QD PHE 28 6.67 +/- 0.70 4.264% * 0.6167% (0.53 0.02 0.02) = 0.029% HN LYS+ 56 - QD PHE 28 12.36 +/- 1.09 0.296% * 1.1695% (1.00 0.02 0.02) = 0.004% HN LEU 82 - QD PHE 28 11.68 +/- 0.57 0.188% * 1.0512% (0.90 0.02 0.02) = 0.002% HN PHE 13 - QD PHE 28 14.13 +/- 0.72 0.058% * 0.5255% (0.45 0.02 0.02) = 0.000% HN ASP- 78 - QD PHE 28 19.17 +/- 0.44 0.011% * 0.6636% (0.57 0.02 0.02) = 0.000% HN GLY 98 - QD PHE 28 18.22 +/- 0.52 0.013% * 0.2923% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.80, 6.16, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.84, residual support = 27.5: HN PHE 84 - QE PHE 9 4.12 +/- 0.37 99.559% * 98.9471% (0.38 2.84 27.46) = 99.995% kept HN ARG+ 53 - QE PHE 9 10.38 +/- 0.35 0.441% * 1.0529% (0.57 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 288 (9.40, 6.16, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.411, support = 0.0108, residual support = 0.0108: HN TYR 97 - QE PHE 9 11.02 +/- 0.38 57.766% * 46.0085% (0.76 0.02 0.02) = 53.822% kept HN GLU- 68 - QE PHE 9 11.62 +/- 0.35 42.234% * 53.9915% (0.90 0.02 0.02) = 46.178% Distance limit 5.50 A violated in 20 structures by 5.52 A, eliminated. Peak unassigned. Peak 289 (9.54, 6.16, 131.79 ppm): 1 chemical-shift based assignment, quality = 0.223, support = 0.02, residual support = 0.158: HN PHE 92 - QE PHE 9 6.90 +/- 0.57 100.000% *100.0000% (0.22 0.02 0.16) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 290 (8.75, 6.08, 132.05 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.8, residual support = 44.7: HN MET 10 - QD PHE 9 3.28 +/- 0.23 97.591% * 98.3787% (0.65 4.80 44.69) = 99.993% kept HN LEU 82 - QD PHE 9 6.56 +/- 0.25 1.696% * 0.1762% (0.28 0.02 1.46) = 0.003% HN GLY 27 - QD PHE 9 8.02 +/- 0.36 0.501% * 0.5497% (0.87 0.02 0.02) = 0.003% HN PHE 13 - QD PHE 9 9.60 +/- 0.27 0.164% * 0.4601% (0.73 0.02 0.02) = 0.001% HN THR 64 - QD PHE 9 11.87 +/- 0.28 0.047% * 0.4353% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 291 (0.25, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (6.12, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 293 (0.58, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 294 (0.78, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 295 (0.94, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 296 (1.22, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 297 (2.13, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 298 (4.55, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 299 (7.01, 6.72, 128.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (7.92, 7.03, 131.01 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 0.02, residual support = 0.02: HE1 HIS 99 - QE PHE 32 25.11 +/- 1.06 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 19.61 A, eliminated. Peak unassigned. Peak 301 (8.06, 7.03, 131.01 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 0.748, residual support = 27.1: HN MET 54 - QE PHE 32 5.00 +/- 0.27 66.875% * 93.5431% (0.92 0.75 27.17) = 99.717% kept HN PHE 28 - QE PHE 32 6.01 +/- 0.77 26.816% * 0.4169% (0.15 0.02 0.02) = 0.178% HN LEU 22 - QE PHE 32 7.62 +/- 0.39 5.511% * 1.0142% (0.38 0.02 0.02) = 0.089% HN ASP- 89 - QE PHE 32 11.51 +/- 0.88 0.466% * 1.3153% (0.49 0.02 0.02) = 0.010% HN ASP- 87 - QE PHE 32 12.27 +/- 0.96 0.312% * 1.0142% (0.38 0.02 0.02) = 0.005% HN ARG+ 48 - QE PHE 32 19.31 +/- 0.49 0.019% * 2.6962% (1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (8.32, 7.03, 131.01 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 11.2: HN ILE 24 - QE PHE 32 4.17 +/- 0.39 99.321% * 97.4266% (0.61 2.25 11.22) = 99.996% kept HN VAL 7 - QE PHE 32 11.22 +/- 0.45 0.399% * 0.4870% (0.34 0.02 0.02) = 0.002% HN GLY 5 - QE PHE 32 14.97 +/- 1.41 0.094% * 1.1433% (0.80 0.02 0.02) = 0.001% HN LYS+ 20 - QE PHE 32 12.75 +/- 0.38 0.131% * 0.5870% (0.41 0.02 0.02) = 0.001% HN ALA 2 - QE PHE 32 15.71 +/- 2.22 0.055% * 0.3560% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peaks: selected : 293 with diagonal assignment : 28 without assignment possibility : 33 with one assignment possibility : 32 with multiple assignment possibilities : 200 with given assignment possibilities : 0 with unique volume contribution : 222 with multiple volume contributions : 0 eliminated by violation filter : 73 Peaks: selected : 293 without assignment : 113 with assignment : 180 with unique assignment : 180 with multiple assignment : 0 with reference assignment : 28 with identical reference assignment : 28 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 152 Atoms with eliminated volume contribution > 2.5: QG1 VAL 7 3.0 QD PHE 9 2.8 QE PHE 9 5.7 QD PHE 28 2.5 QD TYR 31 3.3 QD PHE 36 3.7 QD TYR 45 4.7 HD1 TRP 50 3.7 HE3 TRP 50 5.6 HH2 TRP 50 2.5 HD1 TRP 67 2.7 HA TYR 86 3.0 QD PHE 92 4.5 QD TYR 97 2.7 HE1 HIS 99 2.5