- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 violation=0.1 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYSS 50 - HN CYSS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYSS 53 - HN CYSS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.37, residual support = 47.2: O HA MET 11 - HN MET 11 2.64 +/- 0.31 97.998% * 96.0286% (0.95 3.37 47.25) = 99.991% kept HA ALA 12 - HN MET 11 5.49 +/- 0.53 1.963% * 0.4371% (0.73 0.02 12.14) = 0.009% HA GLU- 14 - HN MET 11 10.57 +/- 1.29 0.038% * 0.3651% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 20.60 +/- 2.14 0.001% * 0.1858% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 27.57 +/- 1.77 0.000% * 0.5557% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 30.26 +/- 1.57 0.000% * 0.4600% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 34.52 +/- 2.32 0.000% * 0.5221% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 37.12 +/- 2.34 0.000% * 0.5221% (0.87 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 33.07 +/- 2.83 0.000% * 0.2259% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 36.47 +/- 2.63 0.000% * 0.4135% (0.69 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 31.19 +/- 1.57 0.000% * 0.1501% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 38.36 +/- 2.80 0.000% * 0.1340% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.31, 8.37, 125.10 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 2.85, residual support = 12.2: O HA ALA 12 - HN ALA 12 2.67 +/- 0.30 46.729% * 58.9483% (0.71 2.38 12.32) = 57.069% kept O HA MET 11 - HN ALA 12 2.60 +/- 0.12 53.130% * 39.0012% (0.32 3.48 12.14) = 42.930% kept HA GLU- 14 - HN ALA 12 7.74 +/- 0.98 0.141% * 0.4987% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 25.11 +/- 1.62 0.000% * 0.2055% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 29.03 +/- 1.62 0.000% * 0.3820% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 34.36 +/- 2.44 0.000% * 0.4987% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 28.05 +/- 1.76 0.000% * 0.1246% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 32.24 +/- 1.94 0.000% * 0.1705% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 34.91 +/- 2.15 0.000% * 0.1705% (0.25 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 1.71, residual support = 5.14: O HA ALA 12 - HN SER 13 2.44 +/- 0.16 98.197% * 82.9288% (0.14 1.71 5.15) = 99.969% kept HA GLU- 14 - HN SER 13 4.93 +/- 0.52 1.803% * 1.4167% (0.20 0.02 6.66) = 0.031% HA PHE 59 - HN SER 13 24.24 +/- 1.07 0.000% * 3.7664% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 29.42 +/- 1.73 0.000% * 7.0171% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 26.95 +/- 1.37 0.000% * 3.7664% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 32.12 +/- 1.93 0.000% * 1.1046% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.06, residual support = 7.42: O QB SER 13 - HN SER 13 2.80 +/- 0.34 99.981% * 95.3835% (0.87 2.06 7.42) = 100.000% kept HB3 SER 37 - HN SER 13 14.44 +/- 2.39 0.010% * 1.0474% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 14.54 +/- 2.04 0.008% * 0.9583% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 27.30 +/- 0.95 0.000% * 0.9583% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 30.76 +/- 1.36 0.000% * 1.0474% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 30.11 +/- 2.14 0.000% * 0.6050% (0.57 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.3: O HA GLN 17 - HN VAL 18 2.59 +/- 0.01 99.716% * 98.3718% (0.81 5.47 51.26) = 100.000% kept HA GLU- 15 - HN VAL 18 7.07 +/- 0.07 0.240% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 11.71 +/- 0.20 0.012% * 0.3973% (0.89 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.54 +/- 0.36 0.005% * 0.3289% (0.74 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 11.27 +/- 0.42 0.015% * 0.0958% (0.21 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.73 +/- 1.31 0.011% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.90 +/- 0.42 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 18.48 +/- 0.30 0.001% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 22.30 +/- 0.32 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 5.77, residual support = 79.8: O HA VAL 18 - HN VAL 18 2.91 +/- 0.01 99.316% * 96.2066% (0.36 5.77 79.82) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.74 +/- 0.02 0.641% * 0.3983% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 11.05 +/- 0.19 0.033% * 0.7706% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.64 +/- 0.45 0.003% * 0.7114% (0.77 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.60 +/- 0.28 0.003% * 0.5030% (0.55 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 18.72 +/- 0.45 0.001% * 0.7706% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 16.73 +/- 0.14 0.003% * 0.3652% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 23.28 +/- 0.59 0.000% * 0.2742% (0.30 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 2.11, residual support = 6.66: O HA SER 13 - HN GLU- 14 2.42 +/- 0.14 98.867% * 94.8030% (0.67 2.11 6.66) = 99.989% kept HA GLU- 15 - HN GLU- 14 5.30 +/- 0.48 1.100% * 0.8998% (0.67 0.02 0.96) = 0.011% HA GLN 17 - HN GLU- 14 9.89 +/- 0.87 0.026% * 0.6770% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 14.12 +/- 1.77 0.003% * 0.6770% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 16.08 +/- 1.13 0.001% * 0.7788% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 20.87 +/- 1.07 0.000% * 0.8820% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 16.92 +/- 0.91 0.001% * 0.1845% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 22.96 +/- 1.34 0.000% * 0.7466% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 23.56 +/- 1.17 0.000% * 0.2076% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 25.14 +/- 0.92 0.000% * 0.1439% (0.11 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 276 (7.72, 8.66, 110.73 ppm): 6 chemical-shift based assignments, quality = 0.132, support = 4.3, residual support = 18.2: HN GLN 17 - HN GLY 16 2.34 +/- 0.07 99.990% * 88.6627% (0.13 4.30 18.18) = 100.000% kept HN ALA 61 - HN GLY 16 12.43 +/- 0.39 0.005% * 3.0202% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 12.32 +/- 0.44 0.005% * 0.4702% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.95 +/- 0.37 0.001% * 2.0932% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 20.41 +/- 0.35 0.000% * 2.8129% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 24.83 +/- 0.27 0.000% * 2.9408% (0.94 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.3, residual support = 18.2: T HN GLY 16 - HN GLN 17 2.34 +/- 0.07 100.000% * 99.3226% (1.00 4.30 18.18) = 100.000% kept HN SER 117 - HN GLN 17 21.70 +/- 0.46 0.000% * 0.4152% (0.90 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 24.34 +/- 0.36 0.000% * 0.2621% (0.57 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 278 (4.42, 8.66, 110.73 ppm): 9 chemical-shift based assignments, quality = 0.475, support = 2.6, residual support = 7.62: O HA GLU- 15 - HN GLY 16 2.57 +/- 0.12 97.682% * 92.6394% (0.47 2.60 7.63) = 99.964% kept HA GLN 17 - HN GLY 16 4.86 +/- 0.06 2.235% * 1.4497% (0.97 0.02 18.18) = 0.036% HA SER 13 - HN GLY 16 9.10 +/- 0.55 0.055% * 0.7120% (0.47 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 11.78 +/- 0.34 0.011% * 1.0047% (0.67 0.02 0.02) = 0.000% HA SER 37 - HN GLY 16 14.20 +/- 0.56 0.004% * 1.4497% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 11.91 +/- 0.43 0.010% * 0.4515% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 15.13 +/- 0.33 0.002% * 0.6558% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 18.90 +/- 0.32 0.001% * 1.4116% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 23.49 +/- 0.29 0.000% * 0.2257% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 279 (4.00, 8.66, 110.73 ppm): 10 chemical-shift based assignments, quality = 0.766, support = 0.0198, residual support = 0.0198: HA VAL 18 - HN GLY 16 6.46 +/- 0.06 56.102% * 12.6997% (0.90 0.02 0.02) = 72.093% kept HA VAL 70 - HN GLY 16 6.78 +/- 0.38 42.728% * 6.1679% (0.44 0.02 0.02) = 26.667% kept HA LYS+ 33 - HN GLY 16 13.66 +/- 0.52 0.644% * 10.5138% (0.75 0.02 0.02) = 0.686% HA GLU- 29 - HN GLY 16 16.26 +/- 0.39 0.223% * 12.3380% (0.87 0.02 0.02) = 0.278% HA GLN 32 - HN GLY 16 16.98 +/- 0.47 0.172% * 9.4500% (0.67 0.02 0.02) = 0.165% HA GLN 116 - HN GLY 16 20.09 +/- 0.63 0.063% * 6.1679% (0.44 0.02 0.02) = 0.039% HA SER 48 - HN GLY 16 23.35 +/- 0.44 0.025% * 12.6997% (0.90 0.02 0.02) = 0.033% HB2 SER 82 - HN GLY 16 26.43 +/- 0.64 0.012% * 13.2768% (0.94 0.02 0.02) = 0.016% HD2 PRO 52 - HN GLY 16 24.80 +/- 0.95 0.018% * 6.6964% (0.47 0.02 0.02) = 0.012% HA ALA 88 - HN GLY 16 26.40 +/- 0.28 0.012% * 9.9899% (0.71 0.02 0.02) = 0.012% Distance limit 3.64 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.935, support = 4.95, residual support = 74.5: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 61.355% * 82.3102% (0.99 5.30 83.80) = 88.858% kept HA GLU- 15 - HN GLN 17 3.11 +/- 0.03 38.559% * 16.4224% (0.49 2.15 0.70) = 11.142% kept HA SER 13 - HN GLN 17 9.60 +/- 0.81 0.057% * 0.1527% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 11.74 +/- 0.26 0.014% * 0.2154% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.70 +/- 0.51 0.002% * 0.3108% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 12.99 +/- 0.35 0.007% * 0.0968% (0.31 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.86 +/- 0.34 0.005% * 0.1406% (0.45 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.19 +/- 0.31 0.001% * 0.3027% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 21.98 +/- 0.28 0.000% * 0.0484% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 281 (7.45, 6.81, 112.50 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 1.0, residual support = 83.8: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 93.1582% (0.70 1.00 83.80) = 100.000% kept HN LEU 123 - HE22 GLN 17 23.04 +/- 0.88 0.000% * 1.6306% (0.61 0.02 0.02) = 0.000% T HE21 GLN 17 - HE22 GLN 32 22.77 +/- 2.57 0.000% * 1.0716% (0.40 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 24.17 +/- 0.93 0.000% * 1.7782% (0.67 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 24.21 +/- 1.10 0.000% * 0.2544% (0.10 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 31.45 +/- 0.96 0.000% * 0.9379% (0.35 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 33.51 +/- 1.07 0.000% * 1.0228% (0.38 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 33.02 +/- 0.90 0.000% * 0.1463% (0.05 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 83.8: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.80) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 18.96 +/- 0.96 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 23.20 +/- 2.07 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 22.77 +/- 2.57 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 32.32 +/- 0.95 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.328, support = 3.57, residual support = 26.4: O HA1 GLY 16 - HN GLN 17 3.21 +/- 0.02 90.431% * 22.9666% (0.22 3.48 18.18) = 75.260% kept HA VAL 18 - HN GLN 17 4.69 +/- 0.04 9.203% * 74.1662% (0.65 3.86 51.26) = 24.733% kept HA VAL 70 - HN GLN 17 8.21 +/- 0.31 0.329% * 0.5920% (1.00 0.02 0.02) = 0.007% HA LYS+ 33 - HN GLN 17 14.35 +/- 0.41 0.011% * 0.4956% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 17 13.43 +/- 0.57 0.017% * 0.3121% (0.53 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.03 +/- 0.26 0.006% * 0.4075% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 19.86 +/- 0.55 0.002% * 0.5920% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 21.29 +/- 0.45 0.001% * 0.1321% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 25.30 +/- 0.61 0.000% * 0.3359% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.11: HA LEU 73 - HN ILE 19 3.00 +/- 0.23 100.000% *100.0000% (0.87 2.00 4.11) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.72, residual support = 25.5: O HA VAL 18 - HN ILE 19 2.27 +/- 0.01 99.949% * 96.7964% (0.65 4.72 25.47) = 100.000% kept HA VAL 70 - HN ILE 19 9.75 +/- 0.15 0.016% * 0.6323% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.94 +/- 0.07 0.026% * 0.1411% (0.22 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 12.59 +/- 0.14 0.003% * 0.4353% (0.69 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.15 +/- 0.24 0.003% * 0.5293% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 14.13 +/- 0.52 0.002% * 0.3334% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 19.94 +/- 0.47 0.000% * 0.6323% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.17 +/- 0.42 0.001% * 0.1411% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 19.28 +/- 0.61 0.000% * 0.3588% (0.57 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.58, residual support = 166.9: O HA ILE 19 - HN ILE 19 2.91 +/- 0.01 99.954% * 99.1157% (0.87 6.58 166.90) = 100.000% kept HA THR 26 - HN ILE 19 11.09 +/- 0.22 0.033% * 0.1826% (0.53 0.02 0.02) = 0.000% HA CYSS 53 - HN ILE 19 15.10 +/- 0.31 0.005% * 0.3463% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 14.79 +/- 0.21 0.006% * 0.2245% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 20.87 +/- 0.49 0.001% * 0.0773% (0.22 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.85 +/- 0.34 0.001% * 0.0536% (0.15 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.02, residual support = 25.4: O HA ILE 19 - HN ALA 20 2.26 +/- 0.04 99.973% * 98.9620% (0.97 5.02 25.36) = 100.000% kept HA THR 26 - HN ALA 20 9.15 +/- 0.23 0.023% * 0.1533% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.19 +/- 0.17 0.003% * 0.3271% (0.80 0.02 0.02) = 0.000% HA CYSS 53 - HN ALA 20 16.47 +/- 0.41 0.001% * 0.4004% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 19.44 +/- 0.40 0.000% * 0.1019% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.57 +/- 0.46 0.000% * 0.0553% (0.14 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.14, residual support = 15.2: O HA ALA 20 - HN ALA 20 2.93 +/- 0.01 99.917% * 99.6542% (0.97 3.14 15.23) = 100.000% kept HA LEU 71 - HN ALA 20 9.56 +/- 0.22 0.083% * 0.3458% (0.53 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 2.3, residual support = 6.87: T HN LYS+ 74 - HN CYS 21 3.10 +/- 0.16 99.419% * 95.9926% (0.76 2.30 6.87) = 99.995% kept HN THR 46 - HN CYS 21 7.69 +/- 0.25 0.465% * 1.0915% (1.00 0.02 0.02) = 0.005% HN LYS+ 112 - HN ILE 119 9.84 +/- 0.19 0.102% * 0.0860% (0.08 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 16.19 +/- 0.20 0.005% * 1.0325% (0.95 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 17.58 +/- 0.38 0.003% * 0.3263% (0.30 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 18.92 +/- 0.22 0.002% * 0.3449% (0.32 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 19.54 +/- 0.37 0.002% * 0.2636% (0.24 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 23.08 +/- 2.45 0.001% * 0.4487% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 21.97 +/- 0.36 0.001% * 0.2722% (0.25 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 32.29 +/- 2.36 0.000% * 0.1418% (0.13 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.3: O HA ALA 20 - HN CYS 21 2.19 +/- 0.00 99.994% * 99.2362% (0.95 2.86 13.32) = 100.000% kept HA LEU 71 - HN CYS 21 11.34 +/- 0.19 0.005% * 0.1634% (0.22 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 21.43 +/- 0.47 0.000% * 0.2503% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 21.42 +/- 0.35 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 18.78 +/- 0.38 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 17.58 +/- 0.46 0.000% * 0.0516% (0.07 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.22, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 3.84, residual support = 41.0: O HA ASP- 62 - HN ASP- 62 2.82 +/- 0.01 99.993% * 98.9879% (0.83 3.84 41.01) = 100.000% kept HA SER 117 - HN ASP- 62 14.27 +/- 0.25 0.006% * 0.3884% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 22.07 +/- 0.47 0.000% * 0.5301% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 27.47 +/- 0.48 0.000% * 0.0937% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.37, 7.86, 120.86 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 1.5, residual support = 5.23: HA PHE 59 - HN ASP- 62 3.62 +/- 0.14 99.302% * 92.4913% (0.52 1.50 5.23) = 99.991% kept HA ILE 56 - HN ASP- 62 8.45 +/- 0.10 0.624% * 1.2332% (0.52 0.02 0.02) = 0.008% HA LEU 123 - HN ASP- 62 13.05 +/- 0.39 0.047% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 14.98 +/- 0.42 0.020% * 2.0287% (0.86 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 62 19.29 +/- 0.44 0.004% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 23.55 +/- 0.36 0.001% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 22.93 +/- 0.43 0.002% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.43, residual support = 23.4: HN THR 23 - HN HIS 22 2.25 +/- 0.17 99.938% * 97.3501% (0.69 3.43 23.36) = 100.000% kept HE3 TRP 27 - HN HIS 22 7.95 +/- 0.39 0.055% * 0.8248% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN HIS 22 11.29 +/- 0.40 0.007% * 0.1448% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 16.90 +/- 0.50 0.001% * 0.6003% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 22.20 +/- 0.50 0.000% * 0.8248% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 20.45 +/- 0.24 0.000% * 0.2552% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.62, 9.10, 120.75 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 5.04: HA ALA 20 - HN HIS 22 5.75 +/- 0.20 99.561% * 62.6587% (0.95 0.02 5.05) = 99.894% kept HA LEU 71 - HN HIS 22 14.35 +/- 0.22 0.419% * 14.7469% (0.22 0.02 0.02) = 0.099% HA LYS+ 102 - HN HIS 22 23.86 +/- 0.52 0.020% * 22.5944% (0.34 0.02 0.02) = 0.007% Distance limit 4.06 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.86, residual support = 14.3: T HN THR 26 - HN THR 23 3.84 +/- 0.15 96.929% * 99.1354% (0.69 3.86 14.28) = 99.992% kept HN LEU 80 - HN THR 23 6.92 +/- 0.28 3.023% * 0.2550% (0.34 0.02 8.11) = 0.008% HN ALA 34 - HN THR 23 14.06 +/- 0.14 0.041% * 0.1864% (0.25 0.02 0.02) = 0.000% HN CYSS 53 - HN THR 23 18.88 +/- 0.52 0.007% * 0.4232% (0.57 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.43, residual support = 23.4: T HN HIS 22 - HN THR 23 2.25 +/- 0.17 99.694% * 99.4464% (0.99 3.43 23.36) = 99.998% kept HN ASP- 76 - HN THR 23 6.18 +/- 0.42 0.306% * 0.5536% (0.95 0.02 0.02) = 0.002% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 301 (8.78, 9.21, 123.27 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.78, residual support = 37.9: T HN GLU- 25 - HN VAL 24 2.70 +/- 0.13 99.118% * 99.6335% (0.98 7.78 37.88) = 99.999% kept HN ASN 28 - HN VAL 24 5.97 +/- 0.18 0.874% * 0.1074% (0.41 0.02 12.07) = 0.001% HN ASP- 44 - HN VAL 24 12.97 +/- 0.55 0.009% * 0.2590% (0.99 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.78, residual support = 37.9: T HN VAL 24 - HN GLU- 25 2.70 +/- 0.13 100.000% *100.0000% (1.00 7.78 37.88) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 303 (8.12, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.3, residual support = 27.7: T HN THR 26 - HN GLU- 25 2.87 +/- 0.04 99.998% * 99.9397% (0.97 5.30 27.74) = 100.000% kept HN LEU 71 - HN GLU- 25 18.21 +/- 0.36 0.002% * 0.0603% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.3, residual support = 27.7: T HN GLU- 25 - HN THR 26 2.87 +/- 0.04 88.238% * 99.4632% (0.98 5.30 27.74) = 99.979% kept HN ASN 28 - HN THR 26 4.02 +/- 0.12 11.751% * 0.1574% (0.41 0.02 0.21) = 0.021% HN ASP- 44 - HN THR 26 12.84 +/- 0.44 0.011% * 0.3794% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.42, residual support = 19.9: HN TRP 27 - HN THR 26 2.59 +/- 0.05 99.983% * 98.4414% (0.99 4.42 19.93) = 100.000% kept HD1 TRP 87 - HN THR 26 11.96 +/- 0.26 0.011% * 0.2729% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 14.76 +/- 0.18 0.003% * 0.1122% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 15.96 +/- 0.29 0.002% * 0.1688% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.47 +/- 0.16 0.001% * 0.2910% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 21.01 +/- 0.36 0.000% * 0.3438% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 22.20 +/- 0.40 0.000% * 0.3090% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 21.92 +/- 1.75 0.000% * 0.0609% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.86, residual support = 14.3: HN THR 23 - HN THR 26 3.84 +/- 0.15 96.920% * 97.8406% (0.97 3.86 14.28) = 99.992% kept HE3 TRP 27 - HN THR 26 7.64 +/- 0.10 1.595% * 0.2556% (0.49 0.02 19.93) = 0.004% HD2 HIS 22 - HN THR 26 7.81 +/- 0.31 1.432% * 0.2354% (0.45 0.02 0.02) = 0.004% QE PHE 95 - HN THR 26 19.31 +/- 0.55 0.006% * 0.4967% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.37 +/- 0.69 0.038% * 0.0711% (0.14 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 19.98 +/- 0.38 0.005% * 0.3185% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.36 +/- 0.30 0.003% * 0.4847% (0.92 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 25.38 +/- 0.55 0.001% * 0.2973% (0.57 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.788, support = 3.76, residual support = 31.0: HN THR 23 - HN TRP 27 3.92 +/- 0.14 81.770% * 30.2168% (0.69 3.16 2.13) = 67.318% kept HE3 TRP 27 - HN TRP 27 5.08 +/- 0.10 17.375% * 69.0357% (1.00 4.98 90.50) = 32.681% kept QE PHE 95 - HN ALA 91 9.20 +/- 0.31 0.504% * 0.0249% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - HN TRP 27 11.00 +/- 0.32 0.172% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 17.28 +/- 0.54 0.012% * 0.2019% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 12.86 +/- 0.49 0.068% * 0.0343% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.47 +/- 0.25 0.022% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 23.68 +/- 0.52 0.002% * 0.2774% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 13.05 +/- 0.31 0.062% * 0.0060% (0.02 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.43 +/- 0.34 0.004% * 0.0858% (0.31 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 18.79 +/- 0.44 0.007% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 22.71 +/- 0.30 0.002% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.42, residual support = 19.9: T HN THR 26 - HN TRP 27 2.59 +/- 0.05 99.996% * 99.8629% (0.97 4.42 19.93) = 100.000% kept HN LEU 71 - HN TRP 27 14.23 +/- 0.34 0.004% * 0.0723% (0.15 0.02 0.02) = 0.000% T HN THR 26 - HN ALA 91 21.01 +/- 0.36 0.000% * 0.0559% (0.12 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 21.38 +/- 0.32 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 309 (8.62, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 6.75, residual support = 33.1: T HN GLN 90 - HN ALA 91 2.06 +/- 0.11 99.070% * 93.1269% (0.12 6.75 33.11) = 99.998% kept HN GLY 109 - HN ALA 91 4.57 +/- 0.34 0.924% * 0.1535% (0.07 0.02 0.02) = 0.002% HN SER 82 - HN TRP 27 11.07 +/- 0.42 0.004% * 0.5257% (0.22 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 17.94 +/- 0.30 0.000% * 2.2336% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.37 +/- 0.60 0.000% * 2.3612% (1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 19.56 +/- 0.41 0.000% * 1.2423% (0.53 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 16.51 +/- 0.37 0.000% * 0.2918% (0.12 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 13.45 +/- 0.32 0.001% * 0.0650% (0.03 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 310 (8.80, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.36, residual support = 34.6: T HN ASN 28 - HN TRP 27 2.70 +/- 0.04 92.602% * 99.2869% (0.99 4.36 34.60) = 99.986% kept HN GLU- 25 - HN TRP 27 4.12 +/- 0.09 7.358% * 0.1723% (0.38 0.02 0.17) = 0.014% HN ASP- 44 - HN TRP 27 10.47 +/- 0.44 0.029% * 0.1888% (0.41 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.55 +/- 0.21 0.009% * 0.0233% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.10 +/- 0.33 0.001% * 0.2235% (0.49 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 19.59 +/- 0.40 0.001% * 0.0562% (0.12 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 20.54 +/- 0.49 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 25.27 +/- 0.37 0.000% * 0.0276% (0.06 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 311 (7.18, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.0, residual support = 90.5: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.977% * 96.5466% (0.76 2.00 90.50) = 100.000% kept HE21 GLN 30 - HE1 TRP 27 10.74 +/- 0.29 0.022% * 1.2512% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE1 TRP 27 18.96 +/- 0.35 0.001% * 0.9648% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 23.08 +/- 0.44 0.000% * 1.2374% (0.98 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.2, residual support = 90.5: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.998% * 98.2229% (0.45 1.20 90.50) = 100.000% kept HZ PHE 72 - HE1 TRP 27 17.25 +/- 0.40 0.002% * 1.7771% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.06, residual support = 29.5: HN GLU- 29 - HN ASN 28 2.56 +/- 0.04 94.036% * 99.1361% (0.98 5.06 29.51) = 99.980% kept HN GLN 30 - HN ASN 28 4.06 +/- 0.08 5.953% * 0.3200% (0.80 0.02 8.06) = 0.020% HN ASP- 86 - HN ASN 28 12.21 +/- 0.33 0.008% * 0.3467% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 17.58 +/- 2.09 0.001% * 0.0890% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.31 +/- 0.16 0.001% * 0.0541% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 21.63 +/- 2.29 0.000% * 0.0541% (0.14 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.36, residual support = 34.6: HN TRP 27 - HN ASN 28 2.70 +/- 0.04 99.915% * 98.4229% (0.99 4.36 34.60) = 100.000% kept HD1 TRP 87 - HN ASN 28 9.53 +/- 0.33 0.053% * 0.2761% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 11.62 +/- 0.19 0.016% * 0.1135% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 12.89 +/- 0.43 0.009% * 0.1708% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.45 +/- 0.18 0.004% * 0.2945% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 19.59 +/- 0.40 0.001% * 0.3479% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 21.86 +/- 0.40 0.000% * 0.3127% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 18.15 +/- 1.80 0.001% * 0.0616% (0.14 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 315 (7.17, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.53, residual support = 34.6: HD1 TRP 27 - HN ASN 28 3.37 +/- 0.28 98.997% * 97.7973% (0.41 4.53 34.60) = 99.992% kept HE21 GLN 30 - HN ASN 28 7.60 +/- 0.79 1.000% * 0.8022% (0.76 0.02 8.06) = 0.008% QD PHE 59 - HN ASN 28 20.80 +/- 0.44 0.002% * 0.4315% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 25.66 +/- 0.40 0.001% * 0.9690% (0.92 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 87.2: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.5447% (0.98 2.00 87.19) = 100.000% kept QE PHE 72 - HD21 ASN 28 18.52 +/- 0.59 0.000% * 0.4553% (0.45 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 318 (4.18, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.39, residual support = 5.0: HA GLU- 25 - HD21 ASN 28 2.87 +/- 0.56 99.961% * 96.8813% (1.00 1.39 5.00) = 100.000% kept HA SER 82 - HD21 ASN 28 12.67 +/- 0.70 0.031% * 0.7889% (0.57 0.02 0.02) = 0.000% HA ILE 19 - HD21 ASN 28 15.55 +/- 0.45 0.007% * 1.3181% (0.95 0.02 0.02) = 0.000% HA CYSS 53 - HD21 ASN 28 25.23 +/- 0.91 0.000% * 1.0118% (0.73 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.826, support = 5.31, residual support = 82.7: O HA ASN 28 - HN ASN 28 2.78 +/- 0.01 91.046% * 63.6991% (0.84 5.39 87.19) = 94.872% kept HA THR 26 - HN ASN 28 4.12 +/- 0.17 8.936% * 35.0817% (0.65 3.83 0.21) = 5.128% kept HA ALA 34 - HN ASN 28 12.03 +/- 0.11 0.014% * 0.2732% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 16.41 +/- 2.83 0.004% * 0.2824% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 24.16 +/- 0.56 0.000% * 0.2455% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 26.85 +/- 0.70 0.000% * 0.2677% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 25.52 +/- 0.61 0.000% * 0.0874% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 31.20 +/- 1.00 0.000% * 0.0630% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.93, support = 4.57, residual support = 87.2: O HA TRP 27 - HN TRP 27 2.76 +/- 0.01 58.232% * 93.9285% (0.97 4.74 90.50) = 96.336% kept O HA ALA 91 - HN ALA 91 2.92 +/- 0.01 41.705% * 4.9878% (0.10 2.46 12.47) = 3.664% HA VAL 107 - HN ALA 91 9.32 +/- 0.38 0.041% * 0.0328% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.21 +/- 0.31 0.008% * 0.0348% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 20.02 +/- 0.33 0.000% * 0.3286% (0.80 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 11.41 +/- 0.48 0.012% * 0.0100% (0.02 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.60 +/- 0.41 0.000% * 0.2655% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 23.81 +/- 0.44 0.000% * 0.2819% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.99 +/- 0.24 0.001% * 0.0489% (0.12 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 25.55 +/- 0.54 0.000% * 0.0812% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.34, residual support = 19.9: HB THR 26 - HN TRP 27 2.80 +/- 0.10 99.975% * 98.6782% (0.99 3.34 19.93) = 100.000% kept HA SER 82 - HN TRP 27 12.71 +/- 0.46 0.012% * 0.1043% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 23.07 +/- 0.49 0.000% * 0.5748% (0.97 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 13.07 +/- 0.36 0.010% * 0.0129% (0.02 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 18.95 +/- 0.59 0.001% * 0.0534% (0.09 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 20.59 +/- 0.38 0.001% * 0.0729% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 29.22 +/- 0.51 0.000% * 0.4325% (0.73 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.50 +/- 0.35 0.000% * 0.0710% (0.12 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 322 (4.77, 8.12, 116.43 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA ASP- 105 - HN THR 26 24.64 +/- 0.49 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.56 A violated in 20 structures by 20.08 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.233, support = 4.28, residual support = 27.8: O HB THR 26 - HN THR 26 2.19 +/- 0.05 95.285% * 17.1694% (0.15 4.05 27.85) = 80.938% kept O HA GLU- 25 - HN THR 26 3.62 +/- 0.01 4.708% * 81.8406% (0.57 5.26 27.74) = 19.062% kept HA ILE 19 - HN THR 26 11.22 +/- 0.19 0.005% * 0.1874% (0.34 0.02 0.02) = 0.000% HA SER 82 - HN THR 26 13.69 +/- 0.50 0.002% * 0.5482% (1.00 0.02 0.02) = 0.000% HA CYSS 53 - HN THR 26 22.01 +/- 0.55 0.000% * 0.0848% (0.15 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.91 +/- 0.49 0.000% * 0.1696% (0.31 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.82, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.613, support = 3.04, residual support = 6.34: HB THR 23 - HN GLU- 25 2.69 +/- 0.31 90.707% * 29.5763% (0.53 2.89 6.34) = 80.869% kept HA THR 23 - HN GLU- 25 4.03 +/- 0.10 9.108% * 69.6811% (0.98 3.66 6.34) = 19.130% kept HA LEU 80 - HN GLU- 25 7.81 +/- 0.37 0.181% * 0.2669% (0.69 0.02 0.02) = 0.001% HA ASP- 78 - HN GLU- 25 14.57 +/- 0.38 0.004% * 0.3676% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 25.30 +/- 0.59 0.000% * 0.1081% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.97, residual support = 126.4: O HA GLU- 25 - HN GLU- 25 2.72 +/- 0.01 99.977% * 99.2639% (0.87 5.97 126.36) = 100.000% kept HA SER 82 - HN GLU- 25 11.63 +/- 0.53 0.017% * 0.3440% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 13.79 +/- 0.19 0.006% * 0.2481% (0.65 0.02 0.02) = 0.000% HA CYSS 53 - HN GLU- 25 22.85 +/- 0.61 0.000% * 0.1440% (0.38 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 326 (4.83, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.695, support = 5.0, residual support = 25.2: O HA THR 23 - HN VAL 24 2.28 +/- 0.08 83.025% * 74.6007% (0.73 4.98 25.18) = 93.871% kept HB THR 23 - HN VAL 24 3.08 +/- 0.26 16.310% * 24.7876% (0.22 5.39 25.18) = 6.127% kept HA LEU 80 - HN VAL 24 5.19 +/- 0.40 0.656% * 0.1409% (0.34 0.02 10.95) = 0.001% HA ASP- 78 - HN VAL 24 11.89 +/- 0.42 0.004% * 0.3986% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 11.63 +/- 0.50 0.005% * 0.0723% (0.18 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.80, 7.33, 104.59 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 3.33, residual support = 19.3: O HA THR 23 - HN THR 23 2.86 +/- 0.02 85.001% * 31.7518% (0.61 3.09 19.27) = 73.153% kept O HB THR 23 - HN THR 23 3.84 +/- 0.03 14.670% * 67.5108% (1.00 4.00 19.27) = 26.844% kept HA LEU 80 - HN THR 23 7.34 +/- 0.31 0.315% * 0.3203% (0.95 0.02 8.11) = 0.003% HA ASP- 78 - HN THR 23 12.24 +/- 0.33 0.014% * 0.1045% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 23.91 +/- 0.48 0.000% * 0.3126% (0.92 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.64, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.716, support = 0.0197, residual support = 0.0197: HA ALA 20 - HN THR 23 7.18 +/- 0.15 98.822% * 46.5057% (0.73 0.02 0.02) = 98.647% kept HA LEU 71 - HN THR 23 15.03 +/- 0.23 1.178% * 53.4943% (0.84 0.02 0.02) = 1.353% Distance limit 4.10 A violated in 20 structures by 3.07 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.25, residual support = 14.3: HB THR 26 - HN THR 23 2.88 +/- 0.20 99.985% * 98.3538% (0.99 2.25 14.28) = 100.000% kept HA SER 82 - HN THR 23 12.79 +/- 0.43 0.014% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 23.07 +/- 0.48 0.000% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 30.06 +/- 0.53 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.0, residual support = 87.2: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.993% * 97.8071% (0.98 2.00 87.19) = 100.000% kept HZ2 TRP 87 - HD22 ASN 28 8.92 +/- 0.93 0.007% * 0.9890% (0.99 0.02 0.02) = 0.000% QE PHE 60 - HD22 ASN 28 17.88 +/- 0.91 0.000% * 0.4857% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 25.43 +/- 0.83 0.000% * 0.4102% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 27.05 +/- 0.83 0.000% * 0.3080% (0.31 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 331 (8.79, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.06, residual support = 29.5: T HN ASN 28 - HN GLU- 29 2.56 +/- 0.04 99.448% * 99.1345% (0.76 5.06 29.51) = 99.998% kept HN GLU- 25 - HN GLU- 29 6.12 +/- 0.14 0.544% * 0.3722% (0.73 0.02 0.02) = 0.002% HN ASP- 44 - HN GLU- 29 12.50 +/- 0.34 0.008% * 0.3918% (0.76 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.27 +/- 0.28 0.001% * 0.1014% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 6.96, residual support = 47.6: T HN LEU 31 - HN GLN 30 2.52 +/- 0.04 99.989% * 98.9604% (0.73 6.96 47.57) = 100.000% kept HN ALA 88 - HN GLN 30 16.84 +/- 0.24 0.001% * 0.2060% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 12.48 +/- 0.57 0.007% * 0.0187% (0.05 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 21.08 +/- 0.38 0.000% * 0.2533% (0.65 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 30 25.57 +/- 0.35 0.000% * 0.3778% (0.97 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 15.76 +/- 0.34 0.002% * 0.0135% (0.03 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 24.65 +/- 0.39 0.000% * 0.1208% (0.31 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 19.69 +/- 0.45 0.000% * 0.0166% (0.04 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 25.53 +/- 0.17 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 26.10 +/- 0.21 0.000% * 0.0079% (0.02 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 334 (7.85, 8.06, 119.69 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.81, residual support = 44.9: T HN LEU 31 - HN GLN 32 2.78 +/- 0.07 99.890% * 99.0520% (0.98 5.81 44.94) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.70 +/- 0.12 0.108% * 0.0774% (0.22 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 17.13 +/- 0.47 0.002% * 0.0774% (0.22 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 23.46 +/- 0.39 0.000% * 0.3291% (0.95 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 27.71 +/- 0.35 0.000% * 0.2250% (0.65 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 28.41 +/- 0.31 0.000% * 0.2390% (0.69 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 43.3: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 43.30) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 22.04 +/- 2.20 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 30.12 +/- 2.45 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 27.41 +/- 0.84 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 35.57 +/- 1.45 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 43.3: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.998% * 88.5613% (0.83 1.00 43.30) = 100.000% kept HN ALA 84 - HE22 GLN 90 12.72 +/- 1.30 0.001% * 0.8010% (0.38 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 15.65 +/- 1.19 0.000% * 0.8010% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 19.40 +/- 1.16 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 14.03 +/- 1.16 0.000% * 0.1542% (0.07 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 19.85 +/- 1.07 0.000% * 0.5868% (0.28 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 27.53 +/- 0.51 0.000% * 1.2862% (0.61 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 20.56 +/- 1.54 0.000% * 0.1846% (0.09 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 22.04 +/- 2.20 0.000% * 0.2124% (0.10 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 31.30 +/- 1.16 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 25.94 +/- 0.72 0.000% * 0.4902% (0.23 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 23.84 +/- 0.99 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 23.99 +/- 1.25 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 32.64 +/- 0.65 0.000% * 1.5398% (0.73 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 30.12 +/- 2.45 0.000% * 0.6750% (0.32 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.3, residual support = 45.9: HN GLU- 36 - HN ASN 35 2.60 +/- 0.05 98.079% * 98.6560% (0.90 5.30 45.90) = 99.992% kept HN THR 39 - HN ASN 35 5.03 +/- 0.18 1.888% * 0.4007% (0.97 0.02 0.02) = 0.008% HN LYS+ 102 - HN ASN 35 11.45 +/- 1.74 0.019% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.01 +/- 0.12 0.010% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 14.19 +/- 0.33 0.004% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 23.17 +/- 0.25 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.3: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 2.00 54.29) = 100.000% kept Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.3: O HA ASN 35 - HN ASN 35 2.81 +/- 0.02 99.638% * 97.7081% (0.98 4.26 54.29) = 99.999% kept HA LYS+ 99 - HN ASN 35 8.16 +/- 0.60 0.186% * 0.4197% (0.90 0.02 0.02) = 0.001% HA LEU 40 - HN ASN 35 8.21 +/- 0.24 0.164% * 0.2278% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 13.63 +/- 0.45 0.008% * 0.1445% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 16.44 +/- 2.37 0.004% * 0.1445% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 24.43 +/- 0.69 0.000% * 0.4670% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 26.99 +/- 0.20 0.000% * 0.4639% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 25.83 +/- 0.38 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.53 +/- 0.37 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.08, residual support = 160.1: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.998% * 97.1732% (0.90 2.08 160.12) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 11.09 +/- 0.32 0.001% * 1.0344% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 18.19 +/- 1.17 0.000% * 1.0344% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 27.43 +/- 0.88 0.000% * 0.7579% (0.73 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.08, residual support = 160.1: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 98.8319% (0.92 2.08 160.12) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.68 +/- 2.09 0.000% * 0.6255% (0.61 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 21.89 +/- 0.90 0.000% * 0.5426% (0.53 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.46, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.184, support = 0.018, residual support = 0.018: HA VAL 42 - HN GLN 30 11.75 +/- 0.29 7.206% * 6.4793% (0.25 0.02 0.02) = 46.131% kept HA VAL 42 - HN LYS+ 99 7.71 +/- 0.29 88.608% * 0.4257% (0.02 0.02 0.02) = 37.266% kept HA GLN 90 - HN GLN 30 20.42 +/- 0.25 0.261% * 25.0767% (0.97 0.02 0.02) = 6.469% kept HA ALA 110 - HN GLN 30 22.30 +/- 0.38 0.156% * 25.9267% (1.00 0.02 0.02) = 3.994% HA VAL 107 - HN GLN 30 21.50 +/- 0.32 0.192% * 8.8635% (0.34 0.02 0.02) = 1.679% HA VAL 107 - HN LYS+ 99 14.07 +/- 0.07 2.450% * 0.5823% (0.02 0.02 0.02) = 1.409% HA PHE 55 - HN GLN 30 27.55 +/- 0.34 0.044% * 21.7040% (0.84 0.02 0.02) = 0.935% HA ALA 91 - HN GLN 30 22.27 +/- 0.22 0.156% * 5.7850% (0.22 0.02 0.02) = 0.889% HA ALA 110 - HN LYS+ 99 19.50 +/- 0.17 0.346% * 1.7034% (0.07 0.02 0.02) = 0.582% HA GLN 90 - HN LYS+ 99 20.01 +/- 0.23 0.296% * 1.6475% (0.06 0.02 0.02) = 0.482% HA ALA 91 - HN LYS+ 99 20.84 +/- 0.18 0.232% * 0.3801% (0.01 0.02 0.02) = 0.087% HA PHE 55 - HN LYS+ 99 26.63 +/- 0.20 0.053% * 1.4259% (0.05 0.02 0.02) = 0.075% Distance limit 4.52 A violated in 20 structures by 3.09 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 4.66, residual support = 38.3: HN ALA 34 - HN LYS+ 33 2.62 +/- 0.06 55.744% * 80.1051% (0.90 4.59 43.11) = 84.059% kept HN GLN 32 - HN LYS+ 33 2.73 +/- 0.06 44.256% * 19.1343% (0.20 4.97 12.89) = 15.941% kept HN LEU 80 - HN LYS+ 33 17.44 +/- 0.37 0.001% * 0.3752% (0.97 0.02 0.02) = 0.000% HN CYSS 53 - HN LYS+ 33 26.26 +/- 0.23 0.000% * 0.3853% (0.99 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 347 (7.36, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 54.3: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 54.29) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 21.23 +/- 0.94 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 17.86 +/- 0.97 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 21.92 +/- 0.68 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 21.39 +/- 0.85 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 28.71 +/- 1.07 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 45.9: T HN ASN 35 - HN GLU- 36 2.60 +/- 0.05 99.989% * 99.7030% (0.99 5.30 45.90) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 12.06 +/- 0.45 0.010% * 0.0514% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 19.27 +/- 2.96 0.001% * 0.2456% (0.65 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 349 (7.74, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.337, support = 3.67, residual support = 15.5: HN GLU- 36 - HN SER 37 2.56 +/- 0.07 85.631% * 36.1832% (0.25 3.97 19.08) = 77.903% kept HN THR 39 - HN SER 37 3.49 +/- 0.16 14.356% * 61.2163% (0.65 2.59 3.08) = 22.097% kept HN TRP 27 - HN SER 37 14.86 +/- 0.17 0.002% * 0.7241% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 12.54 +/- 1.63 0.009% * 0.0989% (0.14 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 17.60 +/- 0.35 0.001% * 0.4431% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 16.88 +/- 0.36 0.001% * 0.2742% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 23.36 +/- 0.30 0.000% * 0.5018% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 26.11 +/- 0.23 0.000% * 0.5583% (0.76 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.76, residual support = 15.4: HN THR 39 - HN LYS+ 38 2.80 +/- 0.03 85.921% * 98.4612% (0.95 4.76 15.40) = 99.959% kept HN GLU- 36 - HN LYS+ 38 3.79 +/- 0.04 14.035% * 0.2477% (0.57 0.02 0.63) = 0.041% HN LYS+ 102 - HN LYS+ 38 10.78 +/- 1.56 0.038% * 0.1642% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.12 +/- 0.18 0.002% * 0.3344% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 17.69 +/- 0.37 0.001% * 0.4040% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 16.37 +/- 0.39 0.002% * 0.0592% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 23.58 +/- 0.31 0.000% * 0.1493% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 25.81 +/- 0.28 0.000% * 0.1799% (0.41 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.6, residual support = 43.5: O HA ASN 35 - HN GLU- 36 3.65 +/- 0.00 87.890% * 54.9018% (0.38 4.70 45.90) = 90.920% kept HA SER 37 - HN GLU- 36 5.11 +/- 0.07 11.622% * 41.4476% (0.38 3.55 19.08) = 9.076% kept HA LEU 40 - HN GLU- 36 10.00 +/- 0.18 0.208% * 0.6222% (1.00 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 36 9.90 +/- 0.56 0.235% * 0.1552% (0.25 0.02 0.02) = 0.001% HA GLU- 15 - HN GLU- 36 14.61 +/- 0.49 0.022% * 0.5886% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 16.43 +/- 2.52 0.017% * 0.5886% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 19.01 +/- 0.29 0.004% * 0.2335% (0.38 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 23.89 +/- 0.18 0.001% * 0.2790% (0.45 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 27.93 +/- 0.36 0.000% * 0.6005% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 25.99 +/- 0.74 0.001% * 0.3274% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 29.38 +/- 0.20 0.000% * 0.2558% (0.41 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.08, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 5.47, residual support = 82.6: O HA GLU- 36 - HN GLU- 36 2.80 +/- 0.02 99.999% * 99.2339% (0.69 5.47 82.56) = 100.000% kept HA LYS+ 66 - HN GLU- 36 22.08 +/- 0.42 0.000% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.03 +/- 0.34 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 26.03 +/- 1.17 0.000% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.77, residual support = 25.4: O HA SER 37 - HN SER 37 2.90 +/- 0.01 99.816% * 97.2889% (0.97 3.77 25.44) = 99.999% kept HA LEU 40 - HN SER 37 8.59 +/- 0.13 0.150% * 0.2813% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 13.14 +/- 0.53 0.012% * 0.3883% (0.73 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 15.15 +/- 2.31 0.008% * 0.3883% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.10 +/- 0.13 0.012% * 0.2397% (0.45 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.74 +/- 0.32 0.002% * 0.5161% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.03 +/- 0.21 0.000% * 0.5300% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 26.75 +/- 0.36 0.000% * 0.3673% (0.69 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 19.1: O HA GLU- 36 - HN SER 37 3.49 +/- 0.01 99.996% * 98.3671% (0.34 4.29 19.08) = 100.000% kept HA LYS+ 66 - HN SER 37 20.11 +/- 0.46 0.003% * 1.2976% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 24.20 +/- 0.35 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.26, residual support = 8.39: O HA SER 37 - HN LYS+ 38 3.35 +/- 0.06 99.183% * 96.3820% (0.73 4.27 8.39) = 99.996% kept HA LEU 40 - HN LYS+ 38 7.57 +/- 0.08 0.751% * 0.5199% (0.84 0.02 0.02) = 0.004% HA GLU- 15 - HN LYS+ 38 14.23 +/- 0.56 0.018% * 0.6007% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 16.68 +/- 2.14 0.009% * 0.6007% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 12.77 +/- 0.17 0.033% * 0.1232% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.53 +/- 0.30 0.004% * 0.4520% (0.73 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 24.40 +/- 0.22 0.001% * 0.4984% (0.80 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 26.94 +/- 0.35 0.000% * 0.5888% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 23.07 +/- 0.75 0.001% * 0.1386% (0.22 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 28.56 +/- 0.22 0.000% * 0.0960% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 0.632, residual support = 0.632: HA GLU- 36 - HN LYS+ 38 3.87 +/- 0.07 99.990% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA LYS+ 66 - HN LYS+ 38 20.00 +/- 0.40 0.005% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 24.63 +/- 0.36 0.002% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 38 22.74 +/- 1.17 0.003% * 1.4923% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 31.59 +/- 0.36 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.32, residual support = 33.9: O HA THR 39 - HN THR 39 2.90 +/- 0.02 99.975% * 96.6914% (1.00 3.32 33.93) = 100.000% kept HA ILE 103 - HN THR 39 12.10 +/- 0.28 0.019% * 0.4224% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 16.69 +/- 0.15 0.003% * 0.3061% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 19.43 +/- 2.38 0.002% * 0.2832% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 23.47 +/- 0.29 0.000% * 0.4446% (0.76 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 23.52 +/- 0.28 0.000% * 0.3528% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.84 +/- 0.40 0.000% * 0.5766% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 24.20 +/- 0.24 0.000% * 0.3528% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 31.94 +/- 0.17 0.000% * 0.5702% (0.98 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.27, 8.88, 128.13 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.02, residual support = 23.6: O HA THR 39 - HN LEU 40 2.30 +/- 0.01 99.985% * 97.2509% (1.00 4.02 23.61) = 100.000% kept HA ILE 103 - HN LEU 40 10.22 +/- 0.18 0.013% * 0.3510% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.68 +/- 0.20 0.001% * 0.2543% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 20.52 +/- 0.26 0.000% * 0.3694% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 20.31 +/- 1.82 0.000% * 0.2353% (0.49 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 23.35 +/- 0.24 0.000% * 0.2932% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 23.43 +/- 0.31 0.000% * 0.2932% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 26.15 +/- 0.36 0.000% * 0.4791% (0.99 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.79 +/- 0.30 0.000% * 0.4738% (0.98 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 106.5: O HA LEU 40 - HN LEU 40 2.79 +/- 0.01 96.986% * 97.9525% (1.00 5.38 106.50) = 99.997% kept HA LYS+ 99 - HN LEU 40 5.11 +/- 0.23 2.693% * 0.0909% (0.25 0.02 15.51) = 0.003% HA SER 37 - HN LEU 40 8.30 +/- 0.05 0.141% * 0.1368% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 40 8.34 +/- 0.30 0.141% * 0.1368% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 11.13 +/- 0.50 0.025% * 0.3448% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 15.79 +/- 1.34 0.003% * 0.3448% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.94 +/- 0.30 0.006% * 0.1368% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 16.00 +/- 0.74 0.003% * 0.1918% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 20.88 +/- 0.33 0.001% * 0.3517% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.10 +/- 0.20 0.001% * 0.1634% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 22.81 +/- 0.32 0.000% * 0.1498% (0.41 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.51, residual support = 71.8: O HA VAL 41 - HN VAL 41 2.94 +/- 0.00 99.989% * 97.4890% (0.22 4.51 71.76) = 100.000% kept HA PHE 45 - HN VAL 41 13.92 +/- 0.12 0.009% * 1.4831% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.86 +/- 0.35 0.001% * 0.2994% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 22.68 +/- 0.15 0.000% * 0.7284% (0.38 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 18.6: O HA LEU 40 - HN VAL 41 2.20 +/- 0.02 94.006% * 97.8013% (1.00 5.00 18.57) = 99.994% kept HA LYS+ 99 - HN VAL 41 3.59 +/- 0.39 5.924% * 0.0976% (0.25 0.02 0.02) = 0.006% HA ASN 35 - HN VAL 41 7.61 +/- 0.23 0.056% * 0.1469% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 12.29 +/- 0.57 0.003% * 0.3702% (0.95 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.54 +/- 0.17 0.008% * 0.1469% (0.38 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 13.97 +/- 0.31 0.001% * 0.1469% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 17.62 +/- 1.48 0.000% * 0.3702% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 17.35 +/- 0.58 0.000% * 0.2059% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 19.87 +/- 0.36 0.000% * 0.3777% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.49 +/- 0.10 0.000% * 0.1755% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 20.68 +/- 0.23 0.000% * 0.1609% (0.41 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.96, residual support = 14.9: T HN LEU 98 - HN VAL 41 3.38 +/- 0.21 100.000% *100.0000% (0.97 4.96 14.90) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 363 (5.25, 8.95, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.223, support = 1.27, residual support = 5.94: HA PHE 72 - HN VAL 42 2.62 +/- 0.16 100.000% *100.0000% (0.22 1.27 5.94) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 5.18, residual support = 24.2: O HA VAL 41 - HN VAL 42 2.19 +/- 0.01 99.993% * 97.8063% (0.22 5.18 24.18) = 100.000% kept HA PHE 45 - HN VAL 42 11.04 +/- 0.11 0.006% * 1.2958% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 16.91 +/- 0.50 0.000% * 0.2616% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.19 +/- 0.15 0.000% * 0.6363% (0.38 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 365 (4.45, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.46, residual support = 86.1: O HA VAL 42 - HN VAL 42 2.92 +/- 0.01 99.919% * 98.7538% (0.87 5.46 86.09) = 100.000% kept HA GLN 17 - HN VAL 42 10.26 +/- 0.30 0.054% * 0.1288% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.88 +/- 0.17 0.014% * 0.1288% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 15.54 +/- 0.32 0.004% * 0.2362% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.23 +/- 0.11 0.007% * 0.1040% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 18.68 +/- 0.24 0.001% * 0.2866% (0.69 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 21.32 +/- 0.28 0.001% * 0.3619% (0.87 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.97, residual support = 36.0: O HA VAL 42 - HN VAL 43 2.20 +/- 0.01 99.987% * 98.8135% (1.00 4.97 36.02) = 100.000% kept HA THR 46 - HN VAL 43 11.40 +/- 0.07 0.005% * 0.2257% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.02 +/- 0.25 0.002% * 0.2579% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.63 +/- 0.32 0.003% * 0.0994% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 14.40 +/- 0.22 0.001% * 0.1360% (0.34 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.21 +/- 0.21 0.001% * 0.2579% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 19.29 +/- 0.29 0.000% * 0.2097% (0.53 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.90, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 2.72, residual support = 5.97: HA LYS+ 74 - HN ASP- 44 3.02 +/- 0.16 99.617% * 95.9606% (0.28 2.72 5.97) = 99.996% kept HA MET 92 - HN ASP- 44 9.67 +/- 0.22 0.097% * 2.2017% (0.87 0.02 0.02) = 0.002% HA VAL 41 - HN ASP- 44 8.13 +/- 0.16 0.282% * 0.5023% (0.20 0.02 0.02) = 0.001% HA HIS 122 - HN ASP- 44 16.54 +/- 0.55 0.004% * 1.3354% (0.53 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.7, residual support = 15.3: O HA VAL 43 - HN ASP- 44 2.19 +/- 0.02 99.977% * 99.0257% (0.87 3.70 15.25) = 100.000% kept HA LEU 71 - HN ASP- 44 9.47 +/- 0.25 0.016% * 0.3001% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 11.05 +/- 0.47 0.006% * 0.3001% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.27 +/- 0.28 0.001% * 0.3740% (0.61 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 3.77, residual support = 34.8: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.918% * 94.5134% (0.49 3.77 34.78) = 100.000% kept HB THR 77 - HN ASP- 44 10.83 +/- 0.24 0.038% * 0.4238% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 14.74 +/- 0.27 0.006% * 1.0287% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.28 +/- 0.16 0.018% * 0.3182% (0.31 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 13.59 +/- 0.20 0.010% * 0.4238% (0.41 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.94 +/- 0.23 0.006% * 0.7082% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 16.60 +/- 0.69 0.003% * 1.0105% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 22.16 +/- 1.44 0.001% * 1.0310% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 24.59 +/- 1.66 0.000% * 0.5424% (0.53 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 371 (8.02, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.3, residual support = 27.2: T HN THR 94 - HN PHE 45 3.17 +/- 0.13 99.907% * 99.2856% (0.84 3.30 27.20) = 99.999% kept HN GLU- 79 - HN PHE 45 10.21 +/- 0.15 0.093% * 0.7144% (0.99 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.9, residual support = 77.1: QD PHE 45 - HN PHE 45 2.40 +/- 0.21 99.997% * 98.3315% (0.53 4.90 77.06) = 100.000% kept HD2 HIS 122 - HN PHE 45 14.92 +/- 0.33 0.002% * 0.7356% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 18.54 +/- 0.88 0.001% * 0.7210% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.43 +/- 0.72 0.001% * 0.2119% (0.28 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 373 (5.96, 8.74, 125.75 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 1.89, residual support = 1.89: HA PHE 95 - HN PHE 45 3.66 +/- 0.30 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.98, residual support = 77.1: O HA PHE 45 - HN PHE 45 2.88 +/- 0.01 99.951% * 99.5658% (0.99 3.98 77.06) = 100.000% kept HA VAL 41 - HN PHE 45 11.54 +/- 0.12 0.024% * 0.2658% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 11.60 +/- 0.08 0.023% * 0.0684% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 17.78 +/- 0.37 0.002% * 0.1000% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 12.3: O HA ASP- 44 - HN PHE 45 2.29 +/- 0.01 99.911% * 96.6707% (1.00 4.04 12.31) = 100.000% kept HB THR 77 - HN PHE 45 7.85 +/- 0.19 0.062% * 0.4744% (0.99 0.02 11.10) = 0.000% HA SER 85 - HN PHE 45 11.18 +/- 0.28 0.007% * 0.4744% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.01 +/- 0.16 0.003% * 0.4528% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.99 +/- 0.18 0.003% * 0.2903% (0.61 0.02 0.02) = 0.000% HA ALA 57 - HN PHE 45 10.89 +/- 0.57 0.009% * 0.0838% (0.18 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.42 +/- 0.25 0.002% * 0.2146% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 14.21 +/- 0.20 0.002% * 0.1968% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.16 +/- 0.15 0.000% * 0.2518% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 20.40 +/- 0.66 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 28.38 +/- 1.75 0.000% * 0.4776% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 25.99 +/- 1.43 0.000% * 0.2330% (0.49 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 376 (6.83, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 4.42, residual support = 12.5: QD PHE 45 - HN THR 46 3.86 +/- 0.18 99.950% * 94.4429% (0.22 4.42 12.49) = 100.000% kept HD2 HIS 122 - HN THR 46 18.86 +/- 0.33 0.008% * 1.8161% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN THR 46 18.30 +/- 0.85 0.009% * 1.1645% (0.61 0.02 0.02) = 0.000% HE22 GLN 90 - HN THR 46 15.41 +/- 0.70 0.026% * 0.2962% (0.15 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.30 +/- 0.92 0.004% * 1.8528% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 22.71 +/- 0.76 0.003% * 0.4274% (0.22 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.94: HA ASP- 76 - HN THR 46 2.46 +/- 0.16 100.000% * 98.8094% (0.53 2.74 3.94) = 100.000% kept HA LEU 67 - HN THR 46 19.67 +/- 0.39 0.000% * 1.1906% (0.87 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.85, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.97, residual support = 12.5: O HA PHE 45 - HN THR 46 2.26 +/- 0.03 99.934% * 99.5062% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 7.83 +/- 0.15 0.058% * 0.2464% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.16 +/- 0.59 0.007% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 14.57 +/- 0.13 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.25, residual support = 34.5: O HA THR 46 - HN THR 46 2.95 +/- 0.00 99.865% * 96.4272% (0.57 3.25 34.52) = 99.999% kept HA GLN 90 - HN THR 46 10.05 +/- 0.17 0.064% * 0.3576% (0.34 0.02 0.02) = 0.000% HA VAL 42 - HN THR 46 12.11 +/- 0.08 0.021% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.86 +/- 0.24 0.040% * 0.2614% (0.25 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.34 +/- 0.33 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 15.21 +/- 0.23 0.005% * 0.5515% (0.53 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.24 +/- 0.33 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.63, residual support = 12.3: HN THR 77 - HN THR 46 2.73 +/- 0.12 100.000% *100.0000% (1.00 3.63 12.32) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.57, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 2.13, residual support = 10.2: O HA ALA 47 - HN ALA 47 2.94 +/- 0.00 54.886% * 63.7838% (0.90 2.36 10.28) = 69.263% kept HA CYSS 50 - HN ALA 47 3.04 +/- 0.13 44.638% * 34.7996% (0.73 1.59 9.96) = 30.733% kept HA TRP 49 - HN ALA 47 6.77 +/- 0.08 0.363% * 0.3165% (0.53 0.02 16.99) = 0.002% HA1 GLY 109 - HN ALA 47 8.51 +/- 0.28 0.094% * 0.4132% (0.69 0.02 0.02) = 0.001% HA VAL 108 - HN ALA 47 11.90 +/- 0.46 0.013% * 0.4817% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 13.47 +/- 0.27 0.006% * 0.2052% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 384 (4.44, 7.01, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.07, residual support = 12.7: O HA THR 46 - HN ALA 47 2.50 +/- 0.07 99.946% * 96.2267% (0.57 3.07 12.69) = 100.000% kept HA ALA 110 - HN ALA 47 9.82 +/- 0.21 0.028% * 0.2761% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN ALA 47 10.73 +/- 0.30 0.016% * 0.3777% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 12.22 +/- 0.16 0.008% * 0.5825% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.60 +/- 0.13 0.002% * 1.1047% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.20 +/- 0.35 0.001% * 0.7162% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.36 +/- 0.31 0.000% * 0.7162% (0.65 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.41, residual support = 14.6: T HN TRP 49 - HN SER 48 2.83 +/- 0.03 90.382% * 99.3444% (0.84 4.41 14.56) = 99.965% kept HN CYSS 50 - HN SER 48 4.11 +/- 0.06 9.605% * 0.3271% (0.61 0.02 0.02) = 0.035% HN VAL 83 - HN SER 48 12.55 +/- 0.13 0.012% * 0.1067% (0.20 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 20.87 +/- 0.66 0.001% * 0.2217% (0.41 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.23, residual support = 6.3: O HA ALA 47 - HN SER 48 2.33 +/- 0.02 98.900% * 97.0108% (0.90 2.23 6.30) = 99.993% kept HA TRP 49 - HN SER 48 5.36 +/- 0.02 0.663% * 0.5104% (0.53 0.02 14.56) = 0.004% HA CYSS 50 - HN SER 48 5.77 +/- 0.03 0.427% * 0.7045% (0.73 0.02 0.02) = 0.003% HA1 GLY 109 - HN SER 48 11.67 +/- 0.24 0.006% * 0.6664% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 14.83 +/- 0.40 0.001% * 0.7769% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.18 +/- 0.35 0.002% * 0.3309% (0.34 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 388 (7.35, 6.63, 116.57 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.62, residual support = 70.5: HD1 TRP 49 - HN TRP 49 1.74 +/- 0.03 99.998% * 98.1887% (0.92 4.62 70.51) = 100.000% kept QE PHE 95 - HN TRP 49 12.39 +/- 0.33 0.001% * 0.2976% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 15.29 +/- 1.36 0.000% * 0.3684% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.38 +/- 0.76 0.001% * 0.1147% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.14 +/- 0.39 0.000% * 0.3160% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 17.46 +/- 0.25 0.000% * 0.0910% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.90 +/- 0.29 0.000% * 0.4509% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 29.09 +/- 1.08 0.000% * 0.1727% (0.38 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.41, residual support = 14.6: T HN SER 48 - HN TRP 49 2.83 +/- 0.03 100.000% *100.0000% (0.84 4.41 14.56) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.58, 6.60, 121.96 ppm): 7 chemical-shift based assignments, quality = 0.973, support = 1.8, residual support = 7.57: O HA CYSS 50 - HN CYSS 50 2.20 +/- 0.01 93.391% * 42.8799% (0.98 1.75 7.87) = 93.757% kept O HA TRP 49 - HN CYSS 50 3.61 +/- 0.01 4.785% * 55.6122% (0.87 2.56 3.13) = 6.230% kept HA ALA 47 - HN CYSS 50 4.25 +/- 0.06 1.809% * 0.2839% (0.57 0.02 9.96) = 0.012% HA1 GLY 109 - HN CYSS 50 9.71 +/- 0.30 0.013% * 0.4839% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYSS 50 13.62 +/- 0.40 0.002% * 0.2248% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYSS 50 16.41 +/- 0.30 0.001% * 0.3444% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYSS 50 27.23 +/- 0.23 0.000% * 0.1710% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 391 (4.58, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.3, residual support = 70.5: O HA TRP 49 - HN TRP 49 2.84 +/- 0.01 87.404% * 97.9063% (0.87 4.30 70.51) = 99.945% kept HA ALA 47 - HN TRP 49 4.23 +/- 0.04 8.052% * 0.2972% (0.57 0.02 16.99) = 0.028% HA CYSS 50 - HN TRP 49 4.66 +/- 0.03 4.518% * 0.5146% (0.98 0.02 3.13) = 0.027% HA1 GLY 109 - HN TRP 49 11.53 +/- 0.27 0.020% * 0.5067% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 15.20 +/- 0.38 0.004% * 0.2354% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.60 +/- 0.35 0.002% * 0.3606% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.39 +/- 0.27 0.000% * 0.1791% (0.34 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 1.92, residual support = 70.5: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.960% * 96.8181% (0.92 1.92 70.51) = 100.000% kept QE PHE 95 - HE1 TRP 49 9.86 +/- 0.26 0.037% * 0.2439% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 17.16 +/- 1.42 0.002% * 1.0856% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.32 +/- 0.42 0.001% * 0.2731% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 23.73 +/- 0.34 0.000% * 0.6644% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 27.87 +/- 1.02 0.000% * 0.9149% (0.84 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 1.38, residual support = 1.33: O HA CYSS 50 - HN GLY 51 3.07 +/- 0.07 80.066% * 94.5877% (0.98 1.38 1.33) = 99.686% kept HA TRP 49 - HN GLY 51 3.92 +/- 0.11 19.207% * 1.2115% (0.87 0.02 0.02) = 0.306% HA ALA 47 - HN GLY 51 6.87 +/- 0.06 0.640% * 0.7908% (0.57 0.02 0.02) = 0.007% HA1 GLY 109 - HN GLY 51 9.83 +/- 0.35 0.076% * 1.3479% (0.97 0.02 0.02) = 0.001% HA VAL 108 - HN GLY 51 14.03 +/- 0.37 0.009% * 0.6262% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 18.92 +/- 0.32 0.001% * 0.9594% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.67 +/- 0.28 0.000% * 0.4764% (0.34 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 394 (4.26, 9.57, 121.38 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.11, residual support = 9.79: O HA1 GLY 51 - HN GLY 51 2.25 +/- 0.01 99.981% * 97.1220% (0.92 3.11 9.79) = 100.000% kept HA ALA 57 - HN GLY 51 11.97 +/- 0.30 0.005% * 0.6710% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 10.44 +/- 0.22 0.010% * 0.1882% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 14.10 +/- 0.26 0.002% * 0.5174% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 13.92 +/- 0.17 0.002% * 0.1507% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 17.01 +/- 0.26 0.001% * 0.1882% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 23.50 +/- 0.40 0.000% * 0.2089% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 25.02 +/- 0.20 0.000% * 0.2541% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.27 +/- 0.22 0.000% * 0.5655% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 36.14 +/- 2.26 0.000% * 0.1340% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 395 (7.87, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.37, residual support = 29.6: T HN ARG+ 54 - HN CYSS 53 2.70 +/- 0.06 99.995% * 99.1681% (0.98 5.37 29.61) = 100.000% kept T HN ASP- 62 - HN CYSS 53 14.47 +/- 0.29 0.004% * 0.2736% (0.73 0.02 0.02) = 0.000% HN LEU 31 - HN CYSS 53 23.06 +/- 0.25 0.000% * 0.2437% (0.65 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYSS 53 29.68 +/- 0.22 0.000% * 0.3147% (0.84 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 5.37, residual support = 29.6: T HN CYSS 53 - HN ARG+ 54 2.70 +/- 0.06 99.993% * 99.1519% (0.85 5.37 29.61) = 100.000% kept HN LEU 80 - HN ARG+ 54 17.01 +/- 0.30 0.002% * 0.2828% (0.65 0.02 0.02) = 0.000% T HN CYSS 53 - HN ASP- 62 14.47 +/- 0.29 0.004% * 0.0691% (0.16 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 24.17 +/- 0.58 0.000% * 0.1404% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 27.02 +/- 0.30 0.000% * 0.2331% (0.54 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 20.64 +/- 0.32 0.001% * 0.0436% (0.10 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 21.83 +/- 0.48 0.000% * 0.0529% (0.12 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 23.91 +/- 0.42 0.000% * 0.0263% (0.06 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 397 (7.67, 7.87, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.196, support = 0.0193, residual support = 0.0193: HN GLN 17 - HN ASP- 62 11.11 +/- 0.26 77.929% * 4.3392% (0.10 0.02 0.02) = 60.923% kept HD21 ASN 69 - HN ASP- 62 14.48 +/- 0.97 17.019% * 5.8573% (0.14 0.02 0.02) = 17.960% kept HN TRP 87 - HN ARG+ 54 20.60 +/- 0.27 1.947% * 29.7440% (0.69 0.02 0.02) = 10.434% kept HN GLN 17 - HN ARG+ 54 20.94 +/- 0.26 1.748% * 23.1904% (0.54 0.02 0.02) = 7.305% kept HD21 ASN 69 - HN ARG+ 54 26.41 +/- 0.46 0.435% * 31.3037% (0.72 0.02 0.02) = 2.454% HN TRP 87 - HN ASP- 62 23.34 +/- 0.43 0.922% * 5.5654% (0.13 0.02 0.02) = 0.924% Distance limit 4.05 A violated in 20 structures by 6.64 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.89, residual support = 16.8: HN PHE 55 - HN ILE 56 2.59 +/- 0.07 99.693% * 99.1063% (0.95 3.89 16.84) = 100.000% kept HN ASP- 62 - HN ILE 56 10.66 +/- 0.10 0.021% * 0.1662% (0.31 0.02 0.02) = 0.000% HN LEU 31 - HZ2 TRP 87 7.17 +/- 0.35 0.233% * 0.0088% (0.02 0.02 2.24) = 0.000% HN ALA 88 - HZ2 TRP 87 9.12 +/- 0.04 0.053% * 0.0203% (0.04 0.02 4.89) = 0.000% HN ALA 88 - HN ILE 56 20.50 +/- 0.20 0.000% * 0.4671% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 24.00 +/- 0.30 0.000% * 0.2021% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 23.75 +/- 0.38 0.000% * 0.0221% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 21.60 +/- 0.58 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 0.0199, residual support = 20.8: HN ALA 57 - HN ILE 56 4.49 +/- 0.02 99.330% * 27.9341% (0.87 0.02 20.90) = 99.447% kept HE21 GLN 116 - HN ILE 56 10.97 +/- 1.30 0.550% * 25.7864% (0.80 0.02 0.02) = 0.508% HN ALA 120 - HN ILE 56 16.11 +/- 0.13 0.046% * 13.2392% (0.41 0.02 0.02) = 0.022% HE21 GLN 90 - HN ILE 56 18.90 +/- 1.37 0.020% * 28.8809% (0.90 0.02 0.02) = 0.021% HE21 GLN 90 - HZ2 TRP 87 17.37 +/- 1.62 0.037% * 1.2534% (0.04 0.02 0.02) = 0.002% HN ALA 57 - HZ2 TRP 87 21.56 +/- 0.42 0.008% * 1.2123% (0.04 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 25.71 +/- 0.95 0.003% * 1.1191% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 23.26 +/- 0.58 0.005% * 0.5746% (0.02 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 20 structures by 1.11 A, eliminated. Peak unassigned. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 4.33, residual support = 115.3: O HA ILE 56 - HN ILE 56 2.93 +/- 0.01 99.572% * 83.3537% (0.15 4.33 115.32) = 99.993% kept HA PRO 58 - HN ILE 56 8.57 +/- 0.08 0.159% * 2.3613% (0.95 0.02 0.30) = 0.005% HA THR 46 - HN ILE 56 9.22 +/- 0.15 0.103% * 1.9988% (0.80 0.02 0.02) = 0.002% HA GLN 17 - HN ILE 56 16.66 +/- 0.39 0.003% * 1.8126% (0.73 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 11.16 +/- 0.45 0.034% * 0.0905% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 9.20 +/- 0.47 0.109% * 0.0214% (0.01 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 16.69 +/- 0.35 0.003% * 0.4940% (0.20 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 21.89 +/- 0.38 0.001% * 2.4090% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 22.70 +/- 0.30 0.000% * 2.0850% (0.84 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 15.27 +/- 0.26 0.005% * 0.0867% (0.03 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 20.81 +/- 0.26 0.001% * 0.5557% (0.22 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 27.88 +/- 1.36 0.000% * 2.4090% (0.97 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 15.68 +/- 0.37 0.004% * 0.0787% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 18.10 +/- 0.40 0.002% * 0.1045% (0.04 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 30.64 +/- 0.41 0.000% * 1.8126% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.10 +/- 0.38 0.001% * 0.0787% (0.03 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 22.70 +/- 2.22 0.001% * 0.1045% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 23.96 +/- 0.56 0.000% * 0.1025% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 22.86 +/- 0.41 0.000% * 0.0167% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 25.26 +/- 0.63 0.000% * 0.0241% (0.01 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.917, support = 0.0187, residual support = 19.5: HN ILE 56 - HN ALA 57 4.49 +/- 0.02 93.082% * 21.0005% (0.98 0.02 20.90) = 93.509% kept HN LEU 63 - HN ALA 57 7.27 +/- 0.16 5.193% * 19.7775% (0.92 0.02 0.02) = 4.913% HN LYS+ 111 - HN ALA 57 8.77 +/- 0.24 1.703% * 19.2143% (0.90 0.02 0.02) = 1.565% HN ALA 84 - HN ALA 57 20.32 +/- 0.31 0.011% * 19.2143% (0.90 0.02 0.02) = 0.010% HZ2 TRP 87 - HN ALA 57 21.56 +/- 0.42 0.008% * 3.7521% (0.18 0.02 0.02) = 0.001% HD21 ASN 28 - HN ALA 57 27.17 +/- 0.78 0.002% * 6.6127% (0.31 0.02 0.02) = 0.001% HE21 GLN 32 - HN ALA 57 29.79 +/- 0.82 0.001% * 10.4285% (0.49 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 20 structures by 1.01 A, eliminated. Peak unassigned. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.44, residual support = 16.8: T HN PHE 60 - HN PHE 59 2.73 +/- 0.06 99.853% * 98.8757% (0.47 4.44 16.81) = 100.000% kept HN GLN 116 - HN PHE 59 8.46 +/- 0.21 0.116% * 0.1286% (0.14 0.02 0.02) = 0.000% T HN THR 118 - HN PHE 59 10.55 +/- 0.17 0.031% * 0.2757% (0.29 0.02 6.11) = 0.000% T HN GLU- 15 - HN PHE 59 19.82 +/- 0.59 0.001% * 0.7200% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.37, 7.25, 119.50 ppm): 7 chemical-shift based assignments, quality = 0.274, support = 4.6, residual support = 53.2: O HA PHE 59 - HN PHE 59 2.78 +/- 0.01 90.671% * 53.3726% (0.24 4.87 56.19) = 92.211% kept HA ILE 56 - HN PHE 59 4.07 +/- 0.06 9.306% * 43.9223% (0.69 1.38 17.78) = 7.788% kept HA ASP- 113 - HN PHE 59 11.61 +/- 0.43 0.018% * 0.6368% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 14.89 +/- 0.31 0.004% * 0.5686% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 21.52 +/- 0.25 0.000% * 0.7038% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 19.71 +/- 0.21 0.001% * 0.1405% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 26.15 +/- 0.24 0.000% * 0.6555% (0.71 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.1, residual support = 22.7: O HA ALA 57 - HN ALA 57 2.60 +/- 0.03 99.967% * 96.3581% (0.76 4.10 22.73) = 100.000% kept HA ASP- 44 - HN ALA 57 10.54 +/- 0.30 0.023% * 0.3235% (0.53 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 57 12.80 +/- 0.16 0.007% * 0.6027% (0.98 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 16.73 +/- 0.40 0.001% * 0.3729% (0.61 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 19.99 +/- 0.25 0.000% * 0.4465% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 21.32 +/- 0.33 0.000% * 0.6094% (0.99 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 22.95 +/- 0.32 0.000% * 0.6148% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 21.76 +/- 0.38 0.000% * 0.3729% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 29.27 +/- 2.67 0.000% * 0.2993% (0.49 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.38, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 4.52, residual support = 20.9: O HA ILE 56 - HN ALA 57 2.60 +/- 0.06 96.503% * 97.8634% (0.99 4.52 20.90) = 99.994% kept HA PRO 58 - HN ALA 57 4.52 +/- 0.02 3.485% * 0.1492% (0.34 0.02 24.52) = 0.006% HA ASP- 113 - HN ALA 57 12.30 +/- 0.36 0.009% * 0.2476% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.19 +/- 0.28 0.001% * 0.4363% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 21.73 +/- 0.25 0.000% * 0.3922% (0.90 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 18.37 +/- 0.33 0.001% * 0.1350% (0.31 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 20.02 +/- 0.22 0.000% * 0.2128% (0.49 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 25.98 +/- 0.25 0.000% * 0.4286% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 24.44 +/- 1.25 0.000% * 0.1350% (0.31 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.42, residual support = 41.6: T HN PHE 60 - HN ALA 61 2.71 +/- 0.09 99.972% * 99.0774% (0.61 5.42 41.57) = 100.000% kept T HN THR 118 - HN ALA 61 12.74 +/- 0.30 0.010% * 0.2262% (0.38 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.70 +/- 0.65 0.003% * 0.5908% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.73 +/- 0.26 0.016% * 0.1056% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.519, support = 4.29, residual support = 29.2: QD PHE 60 - HN ALA 61 4.27 +/- 0.40 50.108% * 66.4670% (0.57 4.77 41.57) = 69.638% kept HN PHE 59 - HN ALA 61 4.34 +/- 0.17 44.565% * 32.5327% (0.41 3.21 0.94) = 30.314% kept QE PHE 59 - HN ALA 61 6.66 +/- 0.21 3.521% * 0.3945% (0.80 0.02 0.94) = 0.029% HN LYS+ 66 - HN ALA 61 7.48 +/- 0.15 1.804% * 0.4829% (0.98 0.02 0.02) = 0.018% HN LYS+ 81 - HN ALA 61 22.60 +/- 0.49 0.002% * 0.1228% (0.25 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 410 (4.40, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 1.16, residual support = 1.15: HA PRO 58 - HN ALA 61 3.57 +/- 0.10 97.749% * 90.8027% (0.97 1.16 1.15) = 99.983% kept HA ILE 56 - HN ALA 61 7.11 +/- 0.20 1.621% * 0.6689% (0.41 0.02 0.02) = 0.012% HA GLN 17 - HN ALA 61 8.68 +/- 0.41 0.501% * 0.6106% (0.38 0.02 0.02) = 0.003% HA THR 46 - HN ALA 61 12.05 +/- 0.56 0.071% * 0.7295% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 14.15 +/- 0.37 0.026% * 1.5391% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 15.44 +/- 0.32 0.015% * 0.8560% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 17.46 +/- 0.29 0.007% * 1.6270% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 20.18 +/- 1.33 0.003% * 1.5391% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 19.58 +/- 0.44 0.004% * 0.4057% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 23.44 +/- 0.30 0.001% * 0.6106% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 24.36 +/- 0.42 0.001% * 0.6106% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 2.0: HA ALA 57 - HN ALA 61 3.96 +/- 0.20 99.555% * 84.4586% (0.41 2.00 2.00) = 99.991% kept HA ASP- 44 - HN ALA 61 10.23 +/- 0.55 0.368% * 1.7827% (0.87 0.02 0.02) = 0.008% HA1 GLY 51 - HN ALA 61 16.36 +/- 0.31 0.020% * 1.4923% (0.73 0.02 0.02) = 0.000% HB THR 77 - HN ALA 61 18.21 +/- 0.62 0.011% * 1.8971% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 61 19.08 +/- 0.48 0.008% * 2.0144% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 19.80 +/- 0.32 0.007% * 1.7166% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 21.83 +/- 0.51 0.004% * 1.8431% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 22.94 +/- 0.55 0.003% * 1.8971% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 17.21 +/- 0.60 0.016% * 0.3171% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 24.95 +/- 2.78 0.003% * 1.7166% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 22.65 +/- 1.72 0.004% * 0.4575% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 25.19 +/- 0.52 0.002% * 0.4067% (0.20 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.75, residual support = 41.8: T HN ASP- 62 - HN LEU 63 2.43 +/- 0.03 99.995% * 99.0403% (0.98 5.75 41.76) = 100.000% kept HN ARG+ 54 - HN LEU 63 15.08 +/- 0.13 0.002% * 0.3244% (0.92 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 14.07 +/- 0.12 0.003% * 0.1319% (0.38 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 19.56 +/- 0.37 0.000% * 0.3324% (0.95 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 21.33 +/- 0.30 0.000% * 0.1710% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 413 (6.47, 7.59, 120.97 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.92, residual support = 54.1: T HN ALA 64 - HN LEU 63 2.74 +/- 0.14 100.000% *100.0000% (0.97 6.92 54.14) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.15, residual support = 26.6: T HN LYS+ 65 - HN ALA 64 2.61 +/- 0.09 100.000% *100.0000% (0.97 4.15 26.58) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 415 (7.59, 6.46, 118.53 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.92, residual support = 54.1: HN LEU 63 - HN ALA 64 2.74 +/- 0.14 99.981% * 99.0183% (0.99 6.92 54.14) = 100.000% kept HN ILE 56 - HN ALA 64 12.81 +/- 0.29 0.010% * 0.2732% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 13.94 +/- 0.43 0.006% * 0.1752% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 18.19 +/- 0.53 0.001% * 0.1187% (0.41 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 20.40 +/- 0.34 0.001% * 0.1752% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 23.46 +/- 0.59 0.000% * 0.1752% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 23.80 +/- 0.70 0.000% * 0.0643% (0.22 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 416 (6.47, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.15, residual support = 26.6: T HN ALA 64 - HN LYS+ 65 2.61 +/- 0.09 100.000% *100.0000% (0.67 4.15 26.58) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 417 (7.27, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 6.21, residual support = 26.4: HN LYS+ 66 - HN LYS+ 65 2.51 +/- 0.10 99.493% * 99.3386% (0.68 6.21 26.45) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.36 +/- 0.16 0.398% * 0.1847% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.59 +/- 0.36 0.063% * 0.2612% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 9.06 +/- 0.19 0.045% * 0.1341% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 25.05 +/- 0.36 0.000% * 0.0813% (0.17 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 0.75, residual support = 3.23: HA ASP- 62 - HN LYS+ 65 3.36 +/- 0.13 99.990% * 95.0307% (0.67 0.75 3.23) = 100.000% kept HA SER 117 - HN LYS+ 65 16.51 +/- 0.46 0.007% * 1.9068% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.22 +/- 0.42 0.002% * 2.6026% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 27.51 +/- 0.37 0.000% * 0.4599% (0.12 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.21, residual support = 26.4: T HN LYS+ 65 - HN LYS+ 66 2.51 +/- 0.10 100.000% *100.0000% (0.97 6.21 26.45) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 420 (4.08, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 111.9: O HA LYS+ 66 - HN LYS+ 66 2.88 +/- 0.03 99.999% * 99.7583% (0.97 5.05 111.86) = 100.000% kept HA GLU- 36 - HN LYS+ 66 23.15 +/- 0.36 0.000% * 0.1396% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 25.79 +/- 0.32 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 421 (6.95, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.075, support = 0.0197, residual support = 34.0: HD22 ASN 28 - HE3 TRP 27 8.82 +/- 0.69 99.784% * 11.1670% (0.08 0.02 34.60) = 98.310% kept HD22 ASN 28 - HN LEU 67 24.64 +/- 0.86 0.216% * 88.8330% (0.61 0.02 0.02) = 1.690% Distance limit 4.66 A violated in 20 structures by 4.17 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.04, residual support = 60.5: O HA LEU 67 - HN LEU 67 2.92 +/- 0.07 99.908% * 99.8753% (1.00 6.04 60.48) = 100.000% kept HA ASP- 76 - HE3 TRP 27 9.45 +/- 0.16 0.088% * 0.0093% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 16.93 +/- 0.49 0.003% * 0.0416% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.74 +/- 0.27 0.001% * 0.0738% (0.22 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 423 (4.08, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.48, residual support = 10.1: O HA LYS+ 66 - HN LEU 67 3.41 +/- 0.06 99.919% * 99.6374% (0.97 4.48 10.14) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 11.65 +/- 0.35 0.065% * 0.0145% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 20.85 +/- 0.36 0.002% * 0.1573% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 15.49 +/- 0.25 0.012% * 0.0198% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.84 +/- 0.37 0.003% * 0.0560% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 25.33 +/- 0.28 0.001% * 0.1150% (0.25 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 28.0: T HN VAL 70 - HN ASN 69 2.18 +/- 0.23 99.999% * 99.8334% (0.87 4.26 28.00) = 100.000% kept HN LYS+ 33 - HN ASN 69 15.25 +/- 0.49 0.001% * 0.1666% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.54, residual support = 61.5: O HA ASN 69 - HN ASN 69 2.89 +/- 0.03 99.991% * 99.3646% (0.76 5.54 61.47) = 100.000% kept HA VAL 43 - HN ASN 69 13.79 +/- 0.35 0.009% * 0.2284% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.50 +/- 0.31 0.000% * 0.4070% (0.87 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.5: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 99.999% * 99.4499% (0.52 3.25 61.47) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 14.05 +/- 1.82 0.001% * 0.4024% (0.34 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.60 +/- 0.65 0.000% * 0.1477% (0.12 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.5: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.998% * 98.5197% (0.52 3.25 61.47) = 100.000% kept HN GLN 17 - HD22 ASN 69 10.39 +/- 0.47 0.002% * 0.6558% (0.56 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 19.54 +/- 1.67 0.000% * 0.2028% (0.17 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 24.05 +/- 1.60 0.000% * 0.6217% (0.53 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 428 (6.97, 7.98, 124.64 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.5, residual support = 43.0: QE PHE 72 - HN VAL 70 4.36 +/- 0.18 99.993% * 97.1675% (0.45 1.50 43.01) = 100.000% kept HD22 ASN 28 - HN VAL 70 21.67 +/- 0.92 0.007% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 1 structures by 0.02 A, kept. Peak 429 (8.81, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.26, residual support = 28.0: T HN ASN 69 - HN VAL 70 2.18 +/- 0.23 99.996% * 99.1971% (0.76 4.26 28.00) = 100.000% kept HN ASP- 44 - HN VAL 70 12.58 +/- 0.26 0.003% * 0.1205% (0.20 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 18.22 +/- 0.38 0.000% * 0.5758% (0.95 0.02 0.02) = 0.000% HN GLU- 25 - HN VAL 70 22.18 +/- 0.39 0.000% * 0.1066% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 430 (4.69, 7.99, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.73, residual support = 28.0: O HA ASN 69 - HN VAL 70 3.37 +/- 0.18 99.940% * 99.0419% (0.87 3.73 28.00) = 100.000% kept HA VAL 43 - HN VAL 70 11.75 +/- 0.21 0.058% * 0.3948% (0.65 0.02 0.02) = 0.000% HA HIS 22 - HN VAL 70 20.65 +/- 0.30 0.002% * 0.5633% (0.93 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 431 (4.03, 7.98, 124.64 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 4.21, residual support = 83.2: O HA VAL 70 - HN VAL 70 2.91 +/- 0.02 96.846% * 97.8278% (0.72 4.21 83.26) = 99.987% kept HA1 GLY 16 - HN VAL 70 5.42 +/- 0.51 2.949% * 0.3884% (0.60 0.02 0.02) = 0.012% HB2 SER 37 - HN VAL 70 10.50 +/- 0.84 0.050% * 0.5911% (0.91 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 70 8.71 +/- 0.29 0.139% * 0.1597% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 13.33 +/- 0.53 0.011% * 0.2633% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 17.80 +/- 0.58 0.002% * 0.4650% (0.72 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.00 +/- 0.29 0.002% * 0.1780% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 26.47 +/- 0.62 0.000% * 0.1267% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 432 (4.65, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 126.7: O HA LEU 71 - HN LEU 71 2.91 +/- 0.01 99.851% * 99.7911% (1.00 5.71 126.65) = 100.000% kept HA VAL 43 - HN LEU 71 8.76 +/- 0.23 0.135% * 0.0778% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 12.88 +/- 0.15 0.013% * 0.1311% (0.38 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 31.2: O HA VAL 70 - HN LEU 71 2.23 +/- 0.01 99.840% * 98.0601% (1.00 4.87 31.16) = 100.000% kept HA VAL 18 - HN LEU 71 7.93 +/- 0.16 0.049% * 0.2764% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 71 7.99 +/- 0.53 0.051% * 0.1959% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.63 +/- 0.41 0.016% * 0.3490% (0.87 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 8.24 +/- 0.42 0.041% * 0.0796% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 12.88 +/- 0.23 0.003% * 0.2922% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 19.53 +/- 0.54 0.000% * 0.4024% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 22.54 +/- 0.67 0.000% * 0.2441% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.22 +/- 0.36 0.000% * 0.1003% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 2.75: HA VAL 41 - HN LEU 71 3.16 +/- 0.35 99.960% * 98.6149% (1.00 2.00 2.75) = 100.000% kept HA HIS 122 - HN LEU 71 12.92 +/- 0.54 0.028% * 0.8255% (0.84 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 71 14.65 +/- 0.27 0.012% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 2.33, residual support = 2.46: HN VAL 42 - HN LEU 71 4.14 +/- 0.21 93.184% * 97.8032% (0.61 2.33 2.47) = 99.928% kept HN LEU 73 - HN LEU 71 6.73 +/- 0.13 5.136% * 0.8397% (0.61 0.02 0.02) = 0.047% HN ILE 19 - HN LEU 71 8.13 +/- 0.17 1.680% * 1.3571% (0.98 0.02 0.02) = 0.025% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.17, residual support = 80.1: QD PHE 72 - HN PHE 72 2.56 +/- 0.15 99.948% * 98.8285% (0.45 5.17 80.13) = 100.000% kept HD22 ASN 69 - HN PHE 72 9.62 +/- 0.65 0.041% * 0.6196% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 11.76 +/- 0.15 0.011% * 0.5519% (0.65 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.5, residual support = 80.1: O HA PHE 72 - HN PHE 72 2.90 +/- 0.01 100.000% *100.0000% (0.53 4.50 80.13) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 12.9: O HA LEU 71 - HN PHE 72 2.18 +/- 0.00 99.910% * 99.7232% (1.00 4.31 12.92) = 100.000% kept HA VAL 43 - HN PHE 72 7.31 +/- 0.18 0.071% * 0.1031% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 9.11 +/- 0.14 0.019% * 0.1738% (0.38 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 439 (4.83, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.427, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.06 +/- 0.27 72.011% * 7.2068% (0.18 0.02 0.02) = 46.758% kept HA THR 23 - HN PHE 72 16.60 +/- 0.31 10.682% * 29.8815% (0.73 0.02 0.02) = 28.758% kept HA ASP- 78 - HN PHE 72 20.81 +/- 0.15 2.723% * 39.7133% (0.97 0.02 0.02) = 9.742% kept HA LEU 80 - HN PHE 72 18.20 +/- 0.29 6.155% * 14.0368% (0.34 0.02 0.02) = 7.784% kept HB THR 23 - HN PHE 72 17.26 +/- 0.21 8.430% * 9.1616% (0.22 0.02 0.02) = 6.958% kept Distance limit 4.61 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 0.0194, residual support = 0.0194: QE PHE 60 - HN LEU 73 6.01 +/- 0.52 91.327% * 15.3170% (0.49 0.02 0.02) = 86.463% kept HZ2 TRP 87 - HN LEU 73 9.81 +/- 0.39 5.362% * 31.1892% (0.99 0.02 0.02) = 10.336% kept HN LEU 63 - HN LEU 73 11.29 +/- 0.33 2.506% * 12.9368% (0.41 0.02 0.02) = 2.004% HD21 ASN 28 - HN LEU 73 14.42 +/- 0.74 0.546% * 30.8446% (0.98 0.02 0.02) = 1.041% HN ILE 56 - HN LEU 73 16.18 +/- 0.29 0.259% * 9.7124% (0.31 0.02 0.02) = 0.156% Distance limit 4.75 A violated in 20 structures by 1.20 A, eliminated. Peak unassigned. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.69, residual support = 163.8: O HA LEU 73 - HN LEU 73 2.93 +/- 0.00 100.000% *100.0000% (0.95 6.69 163.78) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.51, residual support = 28.7: O HA PHE 72 - HN LEU 73 2.22 +/- 0.02 100.000% *100.0000% (0.53 4.51 28.72) = 100.000% kept Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.66, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.88, residual support = 8.46: HA VAL 43 - HN LEU 73 2.86 +/- 0.20 98.437% * 98.6025% (0.53 3.88 8.46) = 99.989% kept HA LEU 71 - HN LEU 73 6.01 +/- 0.08 1.229% * 0.8069% (0.84 0.02 0.02) = 0.010% HA ALA 20 - HN LEU 73 7.66 +/- 0.12 0.296% * 0.1307% (0.14 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 12.00 +/- 0.13 0.019% * 0.2686% (0.28 0.02 0.02) = 0.000% HA HIS 22 - HN LEU 73 12.12 +/- 0.36 0.019% * 0.1912% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 2.3, residual support = 6.87: T HN CYS 21 - HN LYS+ 74 3.10 +/- 0.16 99.974% * 88.8253% (0.12 2.30 6.87) = 99.999% kept HN ILE 89 - HN LYS+ 74 13.92 +/- 0.21 0.013% * 3.5291% (0.57 0.02 0.02) = 0.001% HN SER 37 - HN LYS+ 74 15.46 +/- 0.22 0.007% * 4.1691% (0.67 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 16.38 +/- 0.22 0.005% * 0.9812% (0.16 0.02 0.02) = 0.000% T HN ILE 119 - HN LYS+ 74 19.54 +/- 0.37 0.002% * 2.4952% (0.40 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 445 (8.94, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 4.91, residual support = 32.3: HN LEU 73 - HN LYS+ 74 4.53 +/- 0.02 37.640% * 75.7924% (0.64 6.24 46.15) = 66.054% kept T HN ILE 19 - HN LYS+ 74 4.17 +/- 0.18 61.303% * 23.9111% (0.54 2.31 5.43) = 33.940% kept HN VAL 42 - HN LYS+ 74 8.24 +/- 0.20 1.046% * 0.2429% (0.64 0.02 0.02) = 0.006% HN LYS+ 106 - HN LYS+ 74 17.42 +/- 0.26 0.012% * 0.0536% (0.14 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.93, residual support = 46.1: O HA LEU 73 - HN LYS+ 74 2.35 +/- 0.08 100.000% *100.0000% (0.68 5.93 46.15) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 6.09, residual support = 176.1: O HA LYS+ 74 - HN LYS+ 74 2.93 +/- 0.01 99.881% * 98.1559% (0.20 6.09 176.06) = 100.000% kept HA VAL 41 - HN LYS+ 74 9.20 +/- 0.16 0.105% * 0.2293% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 13.14 +/- 0.15 0.012% * 1.0051% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 19.59 +/- 0.55 0.001% * 0.6096% (0.37 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 3.68, residual support = 8.14: HA ALA 20 - HN LYS+ 74 3.59 +/- 0.09 99.533% * 99.7046% (0.68 3.68 8.14) = 99.999% kept HA LEU 71 - HN LYS+ 74 8.79 +/- 0.15 0.467% * 0.2954% (0.37 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.86, residual support = 27.1: O HA LYS+ 74 - HN VAL 75 2.18 +/- 0.01 99.983% * 99.3177% (0.61 5.86 27.08) = 100.000% kept HA MET 92 - HN VAL 75 9.29 +/- 0.16 0.017% * 0.5578% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 20.22 +/- 0.48 0.000% * 0.1245% (0.22 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 3.75, residual support = 36.0: O HA ASP- 76 - HN ASP- 76 2.84 +/- 0.04 99.999% * 97.6682% (0.22 3.75 35.97) = 100.000% kept HA LEU 67 - HN ASP- 76 21.24 +/- 0.40 0.001% * 2.3318% (1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 9.35: O HA VAL 107 - HN VAL 108 2.26 +/- 0.04 99.796% * 97.6608% (0.65 3.42 9.35) = 99.999% kept HA LYS+ 111 - HN VAL 108 6.71 +/- 0.53 0.167% * 0.1747% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 8.68 +/- 0.42 0.033% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 12.50 +/- 0.38 0.004% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 20.21 +/- 0.30 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 452 (8.52, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.39, residual support = 28.3: T HN ASP- 78 - HN THR 77 2.67 +/- 0.05 98.986% * 99.7049% (0.98 5.39 28.33) = 99.998% kept HN VAL 75 - HN THR 77 5.76 +/- 0.17 1.012% * 0.2290% (0.61 0.02 0.34) = 0.002% HN LYS+ 112 - HN THR 77 17.55 +/- 0.23 0.001% * 0.0661% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.39, residual support = 28.3: T HN THR 77 - HN ASP- 78 2.67 +/- 0.05 100.000% *100.0000% (1.00 5.39 28.33) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 454 (8.02, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.8, residual support = 14.7: T HN GLU- 79 - HN ASP- 78 2.44 +/- 0.05 99.967% * 99.5588% (0.99 3.80 14.71) = 100.000% kept HN THR 94 - HN ASP- 78 9.31 +/- 0.28 0.033% * 0.4412% (0.84 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.8, residual support = 14.7: T HN ASP- 78 - HN GLU- 79 2.44 +/- 0.05 99.919% * 99.4769% (0.56 3.80 14.71) = 100.000% kept HN VAL 75 - HN GLU- 79 8.02 +/- 0.24 0.081% * 0.5231% (0.56 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 8.02, 121.50 ppm): 9 chemical-shift based assignments, quality = 0.604, support = 4.29, residual support = 53.6: O HA GLU- 79 - HN GLU- 79 2.91 +/- 0.01 96.960% * 97.3916% (0.60 4.29 53.62) = 99.991% kept HB THR 77 - HN GLU- 79 5.22 +/- 0.13 2.960% * 0.2777% (0.37 0.02 0.02) = 0.009% HA SER 85 - HN GLU- 79 10.29 +/- 0.18 0.050% * 0.2777% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.02 +/- 0.16 0.020% * 0.2409% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 14.26 +/- 0.21 0.007% * 0.4488% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 17.14 +/- 0.50 0.002% * 0.3499% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 21.30 +/- 0.24 0.001% * 0.3325% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.33 +/- 0.23 0.000% * 0.4579% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 31.63 +/- 2.32 0.000% * 0.2229% (0.30 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 459 (4.86, 8.02, 121.50 ppm): 4 chemical-shift based assignments, quality = 0.0825, support = 3.51, residual support = 14.7: O HA ASP- 78 - HN GLU- 79 3.41 +/- 0.04 99.159% * 93.2696% (0.08 3.51 14.71) = 99.965% kept HA PHE 45 - HN GLU- 79 7.57 +/- 0.15 0.837% * 3.8893% (0.60 0.02 0.02) = 0.035% HA VAL 41 - HN GLU- 79 18.82 +/- 0.26 0.004% * 2.0645% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 27.77 +/- 0.44 0.000% * 0.7766% (0.12 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 10.7: O HA ASP- 76 - HN THR 77 2.25 +/- 0.00 100.000% * 99.2768% (0.53 4.53 10.72) = 100.000% kept HA LEU 67 - HN THR 77 22.33 +/- 0.39 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.22, residual support = 3.84: HA ALA 47 - HN THR 77 3.21 +/- 0.08 99.075% * 88.9868% (0.57 1.22 3.84) = 99.975% kept HA CYSS 50 - HN THR 77 7.53 +/- 0.12 0.600% * 2.5169% (0.98 0.02 0.02) = 0.017% HA1 GLY 109 - HN THR 77 9.98 +/- 0.32 0.113% * 2.4781% (0.97 0.02 0.02) = 0.003% HA TRP 49 - HN THR 77 9.94 +/- 0.10 0.112% * 2.2273% (0.87 0.02 0.02) = 0.003% HA CYS 21 - HN THR 77 10.99 +/- 0.23 0.062% * 1.7638% (0.69 0.02 0.02) = 0.001% HA VAL 108 - HN THR 77 12.01 +/- 0.38 0.037% * 1.1512% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN THR 77 21.81 +/- 0.34 0.001% * 0.8759% (0.34 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 1.22, residual support = 12.3: HA THR 46 - HN THR 77 4.36 +/- 0.04 98.171% * 80.8939% (0.25 1.22 12.32) = 99.917% kept HA GLN 90 - HN THR 77 8.79 +/- 0.26 1.502% * 3.6403% (0.69 0.02 0.02) = 0.069% HA ALA 110 - HN THR 77 12.37 +/- 0.21 0.190% * 3.0004% (0.57 0.02 0.02) = 0.007% HA VAL 42 - HN THR 77 14.30 +/- 0.11 0.080% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 16.45 +/- 0.19 0.034% * 4.5970% (0.87 0.02 0.02) = 0.002% HA GLN 17 - HN THR 77 17.92 +/- 0.30 0.021% * 1.6357% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN THR 77 26.01 +/- 0.27 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.03, residual support = 37.7: O HB THR 77 - HN THR 77 3.49 +/- 0.01 97.663% * 95.9697% (0.76 4.03 37.74) = 99.993% kept HA GLU- 79 - HN THR 77 6.92 +/- 0.10 1.603% * 0.1731% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 8.57 +/- 0.08 0.442% * 0.5201% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 9.89 +/- 0.19 0.188% * 0.4759% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 13.19 +/- 0.15 0.033% * 0.4986% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 11.89 +/- 0.11 0.062% * 0.0961% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 18.77 +/- 0.22 0.004% * 0.4028% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 23.14 +/- 0.73 0.001% * 0.4522% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 21.85 +/- 0.19 0.002% * 0.2124% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 28.57 +/- 1.67 0.000% * 0.5201% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 23.43 +/- 0.17 0.001% * 0.1386% (0.22 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 30.90 +/- 2.07 0.000% * 0.5402% (0.87 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.03, residual support = 28.9: T HN LEU 80 - HN LYS+ 81 3.69 +/- 0.06 92.640% * 98.5109% (0.65 5.03 28.95) = 99.978% kept HN SER 85 - HN LYS+ 81 5.64 +/- 0.08 7.337% * 0.2715% (0.45 0.02 0.02) = 0.022% HN GLN 32 - HN LYS+ 81 17.46 +/- 0.44 0.008% * 0.5058% (0.84 0.02 0.02) = 0.000% HN CYSS 53 - HN LYS+ 81 16.62 +/- 0.22 0.011% * 0.2490% (0.41 0.02 0.02) = 0.000% T HN ALA 34 - HN LYS+ 81 19.97 +/- 0.39 0.004% * 0.4628% (0.76 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.75, residual support = 11.9: T HN SER 82 - HN LYS+ 81 2.55 +/- 0.05 99.991% * 99.2426% (1.00 3.75 11.88) = 100.000% kept HN GLN 90 - HN LYS+ 81 12.08 +/- 0.25 0.009% * 0.1984% (0.38 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.85 +/- 0.29 0.000% * 0.2781% (0.53 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 21.82 +/- 0.49 0.000% * 0.1177% (0.22 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 27.43 +/- 0.35 0.000% * 0.1632% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.18, residual support = 29.0: O HA LEU 80 - HN LYS+ 81 2.55 +/- 0.05 98.920% * 98.4900% (0.69 5.19 28.95) = 99.994% kept HA ASP- 78 - HN LYS+ 81 5.57 +/- 0.19 0.927% * 0.5232% (0.95 0.02 0.51) = 0.005% HA THR 23 - HN LYS+ 81 7.82 +/- 0.32 0.125% * 0.5421% (0.98 0.02 0.02) = 0.001% HB THR 23 - HN LYS+ 81 10.07 +/- 0.41 0.027% * 0.2910% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 23.41 +/- 0.30 0.000% * 0.1538% (0.28 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.10, 7.29, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.26, residual support = 101.0: O HA LYS+ 81 - HN LYS+ 81 2.82 +/- 0.01 99.991% * 98.8900% (0.99 5.26 100.96) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.66 +/- 0.35 0.008% * 0.0844% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 20.94 +/- 0.34 0.001% * 0.2753% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.43 +/- 0.45 0.000% * 0.3586% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 23.59 +/- 0.32 0.000% * 0.0750% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 35.85 +/- 0.81 0.000% * 0.3167% (0.84 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 3.93, residual support = 33.5: O HA SER 82 - HN SER 82 2.76 +/- 0.01 99.975% * 93.7730% (0.25 3.93 33.55) = 100.000% kept HA GLU- 25 - HN SER 82 11.73 +/- 0.50 0.018% * 1.5311% (0.80 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 14.33 +/- 0.43 0.005% * 0.7176% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 18.68 +/- 0.39 0.001% * 1.8453% (0.97 0.02 0.02) = 0.000% HA CYSS 53 - HN SER 82 19.34 +/- 0.26 0.001% * 1.8742% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 25.73 +/- 0.47 0.000% * 0.2588% (0.14 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 470 (4.78, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.195, support = 0.0197, residual support = 0.0197: HB THR 23 - HN SER 82 10.37 +/- 0.47 99.194% * 32.4951% (0.20 0.02 0.02) = 98.341% kept HA ASP- 105 - HN SER 82 23.23 +/- 0.33 0.806% * 67.5049% (0.41 0.02 0.02) = 1.659% Distance limit 4.49 A violated in 20 structures by 5.88 A, eliminated. Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 21.7: T HN VAL 83 - HN SER 82 2.73 +/- 0.03 99.997% * 99.7424% (1.00 5.62 21.67) = 100.000% kept HN CYSS 50 - HN SER 82 15.29 +/- 0.17 0.003% * 0.2576% (0.73 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.75, residual support = 11.9: HN LYS+ 81 - HN SER 82 2.55 +/- 0.05 99.988% * 99.2018% (1.00 3.75 11.88) = 100.000% kept HE3 TRP 27 - HN SER 82 11.77 +/- 0.47 0.011% * 0.1179% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 18.20 +/- 0.25 0.001% * 0.4241% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 21.99 +/- 0.45 0.000% * 0.0928% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 27.68 +/- 0.35 0.000% * 0.1635% (0.31 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 6.76, residual support = 40.2: T HN ALA 84 - HN VAL 83 2.58 +/- 0.04 99.998% * 99.0659% (0.75 6.76 40.21) = 100.000% kept HE21 GLN 32 - HN VAL 83 17.86 +/- 1.63 0.001% * 0.2470% (0.63 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.12 +/- 0.36 0.000% * 0.2931% (0.75 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 21.68 +/- 0.23 0.000% * 0.2147% (0.55 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 23.63 +/- 0.46 0.000% * 0.1793% (0.46 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 21.7: T HN SER 82 - HN VAL 83 2.73 +/- 0.03 99.980% * 99.4930% (0.75 5.62 21.67) = 100.000% kept HN GLN 90 - HN VAL 83 11.46 +/- 0.19 0.018% * 0.1328% (0.28 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 18.44 +/- 0.53 0.001% * 0.0788% (0.17 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 23.53 +/- 0.43 0.000% * 0.1862% (0.40 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 26.56 +/- 0.34 0.000% * 0.1092% (0.23 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 17.3: T HN SER 85 - HN ALA 84 2.77 +/- 0.02 99.957% * 99.3274% (0.99 3.77 17.33) = 100.000% kept HN THR 94 - HN ALA 84 10.37 +/- 0.27 0.037% * 0.1184% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 14.85 +/- 0.41 0.004% * 0.4612% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 16.94 +/- 0.36 0.002% * 0.0931% (0.18 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.76, residual support = 40.2: T HN VAL 83 - HN ALA 84 2.58 +/- 0.04 99.996% * 99.7857% (1.00 6.76 40.21) = 100.000% kept HN CYSS 50 - HN ALA 84 13.84 +/- 0.09 0.004% * 0.2143% (0.73 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 477 (4.11, 7.58, 119.96 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 4.75: HA LYS+ 81 - HN ALA 84 3.37 +/- 0.10 99.912% * 95.1646% (0.80 2.00 4.75) = 99.999% kept HA ASN 28 - HN ALA 84 11.25 +/- 0.30 0.074% * 0.5785% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 20.63 +/- 0.32 0.002% * 1.1470% (0.97 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 18.92 +/- 0.35 0.003% * 0.3668% (0.31 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 20.39 +/- 0.32 0.002% * 0.5328% (0.45 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 22.28 +/- 0.38 0.001% * 0.8164% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 18.59 +/- 2.46 0.005% * 0.2081% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 32.05 +/- 0.85 0.000% * 1.1858% (1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.366, support = 0.0181, residual support = 0.0181: HA GLU- 25 - HN VAL 83 10.26 +/- 0.45 71.811% * 13.1508% (0.34 0.02 0.02) = 62.301% kept HA THR 26 - HN VAL 83 12.69 +/- 0.37 20.109% * 21.2999% (0.55 0.02 0.02) = 28.257% kept HA ILE 19 - HN VAL 83 17.03 +/- 0.41 3.485% * 20.1488% (0.52 0.02 0.02) = 4.633% HA CYSS 53 - HN VAL 83 18.82 +/- 0.28 1.910% * 27.0775% (0.70 0.02 0.02) = 3.412% HA1 GLY 101 - HN VAL 83 19.14 +/- 2.58 2.263% * 7.3142% (0.19 0.02 0.02) = 1.092% HA GLU- 114 - HN VAL 83 24.25 +/- 0.44 0.421% * 11.0089% (0.28 0.02 0.02) = 0.306% Distance limit 4.55 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 2.6, residual support = 5.16: T HN SER 85 - HN VAL 83 3.87 +/- 0.06 90.461% * 98.0652% (0.58 2.60 5.16) = 99.964% kept HN LEU 80 - HN VAL 83 5.65 +/- 0.08 9.482% * 0.3363% (0.26 0.02 0.02) = 0.036% HN GLN 32 - HN VAL 83 14.28 +/- 0.48 0.037% * 0.9838% (0.75 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 16.98 +/- 0.45 0.013% * 0.4420% (0.34 0.02 0.02) = 0.000% T HN CYSS 53 - HN VAL 83 18.43 +/- 0.21 0.008% * 0.1727% (0.13 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.64, residual support = 3.89: HN SER 82 - HN ALA 84 4.20 +/- 0.06 99.038% * 99.1056% (0.87 3.64 3.89) = 99.996% kept HN GLN 90 - HN ALA 84 9.13 +/- 0.18 0.937% * 0.4317% (0.69 0.02 0.02) = 0.004% HN ILE 103 - HN ALA 84 17.23 +/- 0.50 0.021% * 0.3059% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 22.52 +/- 0.31 0.004% * 0.1567% (0.25 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.3: HN ASP- 86 - HN SER 85 2.44 +/- 0.02 99.996% * 97.4557% (0.80 3.33 13.32) = 100.000% kept HN GLN 30 - HN SER 85 15.62 +/- 0.29 0.001% * 0.6336% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.36 +/- 0.30 0.002% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 18.58 +/- 0.33 0.001% * 0.4725% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 23.08 +/- 2.15 0.000% * 0.5304% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 27.56 +/- 1.77 0.000% * 0.6336% (0.87 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 17.3: HN ALA 84 - HN SER 85 2.77 +/- 0.02 99.949% * 97.8182% (0.90 3.77 17.33) = 100.000% kept HZ2 TRP 87 - HN SER 85 10.22 +/- 0.15 0.040% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 13.50 +/- 0.74 0.008% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 17.90 +/- 0.42 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.37 +/- 0.19 0.001% * 0.5672% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 20.61 +/- 1.71 0.001% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 23.35 +/- 0.33 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.6, residual support = 5.16: T HN VAL 83 - HN SER 85 3.87 +/- 0.06 99.967% * 99.6372% (0.87 2.60 5.16) = 100.000% kept HN CYSS 50 - HN SER 85 14.79 +/- 0.17 0.033% * 0.3628% (0.41 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 2.99, residual support = 16.0: O HA SER 85 - HN SER 85 2.83 +/- 0.00 96.089% * 95.5105% (0.99 2.99 16.03) = 99.985% kept HA ASP- 86 - HN SER 85 4.99 +/- 0.02 3.191% * 0.2890% (0.45 0.02 13.32) = 0.010% HB THR 77 - HN SER 85 6.54 +/- 0.19 0.635% * 0.6389% (0.99 0.02 0.02) = 0.004% HA GLU- 79 - HN SER 85 9.44 +/- 0.13 0.069% * 0.3910% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 12.73 +/- 0.19 0.012% * 0.6447% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 16.98 +/- 0.31 0.002% * 0.6098% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 18.70 +/- 0.24 0.001% * 0.2650% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 23.63 +/- 0.25 0.000% * 0.3392% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 20.99 +/- 0.56 0.001% * 0.1129% (0.18 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 27.41 +/- 0.83 0.000% * 0.2419% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 34.52 +/- 2.37 0.000% * 0.6432% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 32.35 +/- 2.07 0.000% * 0.3138% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 485 (4.15, 8.05, 111.48 ppm): 9 chemical-shift based assignments, quality = 0.5, support = 0.0176, residual support = 0.0176: HA THR 26 - HN SER 85 16.07 +/- 0.30 11.550% * 23.1039% (0.98 0.02 0.02) = 31.553% kept HA ASN 28 - HN SER 85 13.17 +/- 0.32 38.193% * 5.2476% (0.22 0.02 0.02) = 23.698% kept HA GLU- 25 - HN SER 85 13.91 +/- 0.45 27.631% * 4.1279% (0.18 0.02 0.02) = 13.486% kept HA CYSS 53 - HN SER 85 17.66 +/- 0.25 6.620% * 14.2963% (0.61 0.02 0.02) = 11.190% kept HA1 GLY 101 - HN SER 85 19.10 +/- 2.35 5.174% * 13.3446% (0.57 0.02 0.02) = 8.164% kept HA ILE 19 - HN SER 85 19.02 +/- 0.31 4.235% * 8.0401% (0.34 0.02 0.02) = 4.026% HA GLU- 114 - HN SER 85 21.94 +/- 0.51 1.821% * 17.1158% (0.73 0.02 0.02) = 3.685% HA ALA 34 - HN SER 85 20.76 +/- 0.37 2.506% * 8.8463% (0.38 0.02 0.02) = 2.621% HA LEU 115 - HN SER 85 21.13 +/- 0.39 2.270% * 5.8774% (0.25 0.02 0.02) = 1.577% Distance limit 4.10 A violated in 20 structures by 7.33 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.3: T HN SER 85 - HN ASP- 86 2.44 +/- 0.02 99.992% * 99.2397% (0.99 3.33 13.32) = 100.000% kept HN GLN 32 - HN ASP- 86 15.47 +/- 0.51 0.002% * 0.5213% (0.87 0.02 0.02) = 0.000% HN THR 94 - HN ASP- 86 12.39 +/- 0.23 0.006% * 0.1338% (0.22 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 17.75 +/- 0.42 0.001% * 0.1052% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 22.3: HN TRP 87 - HN ASP- 86 2.46 +/- 0.03 99.885% * 98.7385% (0.95 3.69 22.33) = 100.000% kept HE3 TRP 87 - HN ASP- 86 7.61 +/- 0.08 0.115% * 0.1746% (0.31 0.02 22.33) = 0.000% HN GLN 17 - HN ASP- 86 23.86 +/- 0.29 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.02 +/- 1.82 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 4.05, residual support = 41.0: O HA ASP- 86 - HN ASP- 86 2.81 +/- 0.01 78.255% * 97.9221% (0.87 4.05 40.96) = 99.973% kept O HA SER 85 - HN ASP- 86 3.55 +/- 0.01 19.282% * 0.0859% (0.15 0.02 13.32) = 0.022% HA TRP 87 - HN ASP- 86 5.04 +/- 0.03 2.364% * 0.1549% (0.28 0.02 22.33) = 0.005% HB THR 77 - HN ASP- 86 8.69 +/- 0.19 0.091% * 0.0859% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 13.23 +/- 0.21 0.007% * 0.1102% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 19.68 +/- 0.39 0.001% * 0.5375% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.35 +/- 0.82 0.000% * 0.5142% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 32.13 +/- 2.17 0.000% * 0.4652% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 34.24 +/- 2.45 0.000% * 0.1240% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.3: HN ASP- 86 - HN TRP 87 2.46 +/- 0.03 99.994% * 98.4310% (1.00 3.69 22.33) = 100.000% kept HN GLN 30 - HN TRP 87 14.81 +/- 0.25 0.002% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 14.98 +/- 0.28 0.002% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 15.18 +/- 0.34 0.002% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 20.74 +/- 2.32 0.000% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 26.66 +/- 1.65 0.000% * 0.2814% (0.53 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.846, support = 3.98, residual support = 62.2: O HA TRP 87 - HN TRP 87 2.93 +/- 0.01 73.235% * 80.4775% (0.90 4.03 65.66) = 92.130% kept O HA ASP- 86 - HN TRP 87 3.47 +/- 0.01 26.763% * 18.8124% (0.25 3.39 22.33) = 7.870% kept HA LEU 104 - HN TRP 87 17.40 +/- 0.37 0.002% * 0.3061% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 23.38 +/- 0.25 0.000% * 0.1672% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 26.61 +/- 0.77 0.000% * 0.1375% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 31.50 +/- 2.01 0.000% * 0.0992% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 1.89, residual support = 65.6: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.678% * 87.0939% (0.28 1.89 65.66) = 99.962% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 2.4105% (0.73 0.02 65.66) = 0.034% HN TRP 27 - HE1 TRP 87 8.55 +/- 0.17 0.086% * 2.9771% (0.90 0.02 6.25) = 0.003% HN ALA 91 - HE1 TRP 87 13.28 +/- 0.13 0.006% * 3.2902% (0.99 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 15.04 +/- 0.36 0.003% * 1.0246% (0.31 0.02 0.02) = 0.000% HN ALA 61 - HE1 TRP 87 20.54 +/- 0.56 0.000% * 3.2036% (0.97 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 6.25: HZ2 TRP 27 - HE1 TRP 87 2.30 +/- 0.42 99.999% * 99.7535% (0.80 2.00 6.25) = 100.000% kept HZ PHE 72 - HE1 TRP 87 16.76 +/- 0.53 0.001% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 2.93, residual support = 4.81: O HA TRP 87 - HN ALA 88 3.32 +/- 0.04 34.125% * 90.5418% (0.28 2.97 4.89) = 98.342% kept HA ASP- 86 - HN ALA 88 3.67 +/- 0.08 19.113% * 1.8991% (0.87 0.02 0.02) = 1.155% HA SER 85 - HN ALA 88 3.16 +/- 0.11 46.665% * 0.3378% (0.15 0.02 0.02) = 0.502% HB THR 77 - HN ALA 88 9.09 +/- 0.28 0.082% * 0.3378% (0.15 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 88 12.49 +/- 0.28 0.012% * 0.4333% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 17.41 +/- 0.41 0.002% * 2.1129% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 28.36 +/- 0.74 0.000% * 2.0211% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 33.31 +/- 1.95 0.000% * 1.8287% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 35.48 +/- 2.19 0.000% * 0.4874% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 0.869, residual support = 13.2: HA TRP 87 - HN ILE 89 4.28 +/- 0.04 87.681% * 76.7837% (0.61 0.90 13.57) = 96.987% kept HA ASP- 86 - HN ILE 89 5.95 +/- 0.11 12.287% * 17.0191% (0.53 0.23 0.02) = 3.012% HA LEU 104 - HN ILE 89 16.81 +/- 0.32 0.024% * 2.6726% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 21.46 +/- 0.25 0.006% * 0.4359% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.08 +/- 0.71 0.001% * 1.7136% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 32.23 +/- 1.80 0.001% * 1.3752% (0.49 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 33.1: HN ALA 91 - HN GLN 90 2.06 +/- 0.11 99.984% * 99.1369% (0.92 6.75 33.11) = 100.000% kept HE3 TRP 87 - HN GLN 90 8.99 +/- 0.15 0.015% * 0.3072% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 17.94 +/- 0.30 0.000% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 19.46 +/- 0.53 0.000% * 0.3072% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 23.96 +/- 0.31 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.385, support = 5.3, residual support = 82.7: O HA GLN 90 - HN GLN 90 2.90 +/- 0.01 94.778% * 37.2806% (0.34 5.46 87.19) = 91.748% kept HA ALA 91 - HN GLN 90 4.73 +/- 0.12 5.141% * 61.8147% (0.87 3.56 33.11) = 8.251% kept HA VAL 107 - HN GLN 90 10.15 +/- 0.41 0.054% * 0.3866% (0.97 0.02 0.02) = 0.001% HA ALA 110 - HN GLN 90 11.55 +/- 0.34 0.024% * 0.1796% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 17.14 +/- 0.22 0.002% * 0.2592% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 18.13 +/- 0.41 0.002% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 87.2: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 97.3706% (0.92 1.00 87.19) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 29.90 +/- 2.51 0.000% * 1.7621% (0.83 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 31.92 +/- 0.78 0.000% * 0.8673% (0.41 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 87.2: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.954% * 94.3291% (0.76 1.00 87.19) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 7.55 +/- 1.30 0.045% * 0.6127% (0.25 0.02 7.26) = 0.000% HD1 TRP 49 - HE22 GLN 90 14.27 +/- 1.28 0.000% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 18.69 +/- 0.74 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 26.75 +/- 1.98 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 22.58 +/- 0.93 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 24.54 +/- 1.70 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 25.33 +/- 1.44 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 29.90 +/- 2.51 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 30.97 +/- 0.56 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 30.24 +/- 0.86 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 36.15 +/- 1.51 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.75, residual support = 33.1: T HN GLN 90 - HN ALA 91 2.06 +/- 0.11 99.070% * 99.3520% (0.95 6.75 33.11) = 99.998% kept HN GLY 109 - HN ALA 91 4.57 +/- 0.34 0.924% * 0.1638% (0.53 0.02 0.02) = 0.002% HN ILE 103 - HN ALA 91 16.51 +/- 0.37 0.000% * 0.3113% (1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 13.45 +/- 0.32 0.001% * 0.0693% (0.22 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 11.07 +/- 0.42 0.004% * 0.0086% (0.03 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 17.94 +/- 0.30 0.000% * 0.0364% (0.12 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 19.37 +/- 0.60 0.000% * 0.0385% (0.12 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 19.56 +/- 0.41 0.000% * 0.0202% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.13, support = 0.02, residual support = 8.97: HA LEU 73 - HN TRP 27 8.19 +/- 0.30 98.807% * 10.9973% (0.08 0.02 9.84) = 91.096% kept HA LEU 73 - HN ALA 91 17.17 +/- 0.24 1.193% * 89.0027% (0.65 0.02 0.02) = 8.904% kept Distance limit 4.59 A violated in 20 structures by 3.58 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.786, support = 3.01, residual support = 31.2: O HA ALA 91 - HN ALA 91 2.92 +/- 0.01 41.698% * 80.1094% (1.00 2.46 12.47) = 75.999% kept O HA TRP 27 - HN TRP 27 2.76 +/- 0.01 58.223% * 18.1181% (0.12 4.74 90.50) = 24.000% kept HA VAL 107 - HN ALA 91 9.32 +/- 0.38 0.041% * 0.6182% (0.95 0.02 0.02) = 0.001% HA ALA 110 - HN ALA 91 9.87 +/- 0.27 0.029% * 0.1145% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.21 +/- 0.31 0.008% * 0.2229% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.99 +/- 0.24 0.001% * 0.6182% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 20.02 +/- 0.33 0.000% * 0.0806% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.60 +/- 0.41 0.000% * 0.0764% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 23.81 +/- 0.44 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 21.39 +/- 0.51 0.000% * 0.0141% (0.02 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.21, residual support = 61.6: O HA MET 92 - HN MET 92 2.90 +/- 0.01 99.891% * 96.2390% (0.25 4.21 61.61) = 99.999% kept HA PHE 45 - HN MET 92 9.07 +/- 0.26 0.108% * 0.4574% (0.25 0.02 0.02) = 0.001% HA VAL 41 - HN MET 92 19.69 +/- 0.27 0.001% * 1.4690% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 22.89 +/- 0.40 0.000% * 1.8345% (1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 2.87, residual support = 8.91: O HA ALA 91 - HN MET 92 2.23 +/- 0.03 99.922% * 97.8764% (0.80 2.87 8.91) = 100.000% kept HA PRO 52 - HN MET 92 7.92 +/- 0.28 0.052% * 0.5842% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 10.57 +/- 0.27 0.009% * 0.5502% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 9.57 +/- 0.37 0.017% * 0.1683% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 18.54 +/- 0.27 0.000% * 0.8208% (0.97 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 505 (8.75, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.3, residual support = 27.2: T HN PHE 45 - HN THR 94 3.17 +/- 0.13 97.737% * 99.3645% (0.95 3.30 27.20) = 99.985% kept HN ALA 110 - HN THR 94 6.08 +/- 0.45 2.263% * 0.6355% (1.00 0.02 0.02) = 0.015% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 506 (5.60, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - HN THR 94 9.38 +/- 0.19 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.52 A violated in 20 structures by 4.87 A, eliminated. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 5.1, residual support = 17.4: O HA PRO 93 - HN THR 94 2.23 +/- 0.05 99.944% * 99.6525% (0.22 5.10 17.36) = 100.000% kept HA ASP- 76 - HN THR 94 7.78 +/- 0.20 0.056% * 0.3475% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.32, residual support = 1.32: HA MET 92 - HN THR 94 2.66 +/- 0.23 99.839% * 98.7589% (1.00 1.32 1.32) = 99.999% kept HA LYS+ 74 - HN THR 94 7.97 +/- 0.16 0.160% * 0.9079% (0.61 0.02 0.02) = 0.001% HA HIS 122 - HN THR 94 18.62 +/- 0.55 0.001% * 0.3332% (0.22 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.11, residual support = 43.9: HN VAL 107 - HN PHE 95 3.69 +/- 0.20 99.966% * 99.1012% (0.97 2.11 43.94) = 100.000% kept HN GLY 51 - HN PHE 95 14.06 +/- 0.17 0.034% * 0.8988% (0.92 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 510 (7.01, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.86, residual support = 73.5: QD PHE 95 - HN PHE 95 2.63 +/- 0.15 99.920% * 99.3365% (0.87 3.86 73.45) = 100.000% kept HN ALA 47 - HN PHE 95 10.79 +/- 0.24 0.023% * 0.5153% (0.87 0.02 0.02) = 0.000% QE PHE 72 - HN PHE 95 9.28 +/- 0.33 0.057% * 0.1481% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.32, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.32 73.45) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.16, residual support = 13.8: O HA THR 94 - HN PHE 95 2.19 +/- 0.03 99.717% * 99.0684% (0.65 3.16 13.83) = 99.999% kept HA MET 92 - HN PHE 95 5.88 +/- 0.14 0.271% * 0.1916% (0.20 0.02 0.02) = 0.001% HA LYS+ 74 - HN PHE 95 9.81 +/- 0.21 0.012% * 0.7400% (0.76 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 513 (5.96, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.0, residual support = 12.0: O HA PHE 95 - HN MET 96 2.19 +/- 0.00 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.09, residual support = 115.5: O HA MET 96 - HN MET 96 2.92 +/- 0.00 99.649% * 99.9026% (0.94 4.09 115.54) = 100.000% kept HA PHE 72 - HN MET 96 7.49 +/- 0.16 0.351% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 515 (7.80, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.23, residual support = 57.3: T HN ASP- 105 - HN PHE 97 3.49 +/- 0.21 99.946% * 99.9064% (1.00 4.23 57.32) = 100.000% kept HN ALA 88 - HN PHE 97 12.33 +/- 0.24 0.054% * 0.0936% (0.20 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 516 (7.12, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.1, residual support = 62.6: QD PHE 97 - HN PHE 97 2.81 +/- 0.21 99.366% * 98.9933% (0.80 4.10 62.63) = 99.997% kept HZ3 TRP 87 - HN PHE 97 6.73 +/- 0.39 0.633% * 0.5235% (0.87 0.02 0.02) = 0.003% HE3 TRP 49 - HN PHE 97 22.72 +/- 0.17 0.000% * 0.4832% (0.80 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.2, residual support = 11.7: HA LYS+ 106 - HN PHE 97 3.37 +/- 0.16 100.000% *100.0000% (0.98 3.20 11.69) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 518 (5.31, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.07, residual support = 46.0: O HA MET 96 - HN PHE 97 2.26 +/- 0.02 99.980% * 99.9343% (0.99 6.07 45.99) = 100.000% kept HA PHE 72 - HN PHE 97 9.40 +/- 0.12 0.020% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.96, residual support = 14.9: T HN VAL 41 - HN LEU 98 3.38 +/- 0.21 100.000% *100.0000% (0.69 4.96 14.90) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 83.2: O HA LEU 98 - HN LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.80 5.21 83.23) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 521 (5.36, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.51, residual support = 11.1: O HA PHE 97 - HN LEU 98 2.20 +/- 0.01 100.000% *100.0000% (0.98 3.51 11.15) = 100.000% kept Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.42, 9.69, 125.68 ppm): 8 chemical-shift based assignments, quality = 0.476, support = 1.38, residual support = 3.64: HA VAL 42 - HN LEU 98 3.37 +/- 0.29 88.158% * 18.4884% (0.45 0.73 0.49) = 64.593% kept HA LEU 40 - HN LEU 98 4.86 +/- 0.21 11.783% * 75.8221% (0.53 2.56 9.39) = 35.405% kept HA SER 37 - HN LEU 98 13.73 +/- 0.14 0.021% * 1.0850% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.12 +/- 0.30 0.011% * 1.0850% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 14.61 +/- 0.46 0.014% * 0.8164% (0.73 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 15.76 +/- 0.23 0.009% * 1.1143% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 19.13 +/- 0.43 0.003% * 0.7723% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 20.36 +/- 1.35 0.002% * 0.8164% (0.73 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.466, residual support = 0.922: HN LYS+ 102 - HN LYS+ 99 3.20 +/- 0.86 95.540% * 91.9098% (0.95 0.47 0.92) = 99.961% kept HN ASP- 105 - HN LYS+ 99 6.24 +/- 0.24 3.313% * 0.7302% (0.18 0.02 0.02) = 0.028% HN THR 39 - HN LYS+ 99 9.06 +/- 0.36 0.374% * 1.5649% (0.38 0.02 0.02) = 0.007% HN GLU- 36 - HN LYS+ 99 12.06 +/- 0.45 0.069% * 3.3389% (0.80 0.02 0.02) = 0.003% HN GLU- 36 - HN GLN 30 9.00 +/- 0.12 0.440% * 0.2194% (0.05 0.02 0.02) = 0.001% HD1 TRP 87 - HN LYS+ 99 13.73 +/- 0.38 0.034% * 1.7142% (0.41 0.02 0.02) = 0.001% HN THR 39 - HN GLN 30 11.16 +/- 0.16 0.116% * 0.1028% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 11.51 +/- 0.23 0.102% * 0.1126% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 16.72 +/- 1.76 0.006% * 0.2591% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 17.80 +/- 0.48 0.007% * 0.0480% (0.01 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 7 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.98, residual support = 15.8: O HA LEU 98 - HN LYS+ 99 2.25 +/- 0.01 99.998% * 99.9670% (0.99 3.98 15.84) = 100.000% kept HA LEU 98 - HN GLN 30 14.28 +/- 0.51 0.002% * 0.0330% (0.07 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 525 (4.37, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.801, support = 5.08, residual support = 174.5: O HA LYS+ 99 - HN LYS+ 99 2.89 +/- 0.02 99.759% * 98.1741% (0.80 5.08 174.50) = 99.999% kept HA ASN 35 - HN LYS+ 99 8.63 +/- 0.47 0.150% * 0.3124% (0.65 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.12 +/- 0.13 0.054% * 0.0205% (0.04 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 12.65 +/- 0.36 0.014% * 0.0745% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 18.15 +/- 0.57 0.002% * 0.2350% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 13.31 +/- 0.69 0.011% * 0.0254% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 20.01 +/- 0.21 0.001% * 0.2929% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.87 +/- 0.33 0.001% * 0.4818% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 22.86 +/- 0.16 0.000% * 0.2929% (0.61 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 14.67 +/- 0.25 0.006% * 0.0049% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 23.23 +/- 0.31 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 24.38 +/- 0.28 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 29.29 +/- 0.39 0.000% * 0.0317% (0.07 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 26.82 +/- 0.58 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 14.9: T HN GLY 101 - HN GLU- 100 3.07 +/- 0.52 96.872% * 99.9250% (1.00 3.61 14.95) = 99.998% kept HN LEU 40 - HN GLU- 100 5.84 +/- 0.31 3.128% * 0.0750% (0.14 0.02 0.02) = 0.002% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.78, residual support = 40.3: O HA LYS+ 99 - HN GLU- 100 2.22 +/- 0.04 97.650% * 98.8161% (0.99 6.78 40.29) = 99.997% kept HA ASN 35 - HN GLU- 100 5.54 +/- 0.75 0.613% * 0.2716% (0.92 0.02 0.02) = 0.002% HA LEU 40 - HN GLU- 100 4.40 +/- 0.25 1.736% * 0.0582% (0.20 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 19.52 +/- 0.66 0.000% * 0.2356% (0.80 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 25.44 +/- 0.33 0.000% * 0.2639% (0.90 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 25.56 +/- 0.19 0.000% * 0.2639% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 22.19 +/- 0.22 0.000% * 0.0908% (0.31 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 529 (7.77, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.14, residual support = 12.6: HN LYS+ 102 - HN GLY 101 2.84 +/- 0.68 99.628% * 98.8274% (0.95 3.14 12.56) = 99.999% kept HN THR 39 - HN GLY 101 8.30 +/- 1.02 0.191% * 0.2497% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN GLY 101 10.31 +/- 1.26 0.051% * 0.5328% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.53 +/- 0.32 0.123% * 0.1165% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 14.60 +/- 1.27 0.008% * 0.2736% (0.41 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.33, 7.76, 120.90 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 0.466, residual support = 0.922: HN LYS+ 99 - HN LYS+ 102 3.20 +/- 0.86 99.899% * 90.5530% (0.98 0.47 0.92) = 99.998% kept HE1 HIS 122 - HN LYS+ 102 14.66 +/- 2.34 0.031% * 3.7504% (0.95 0.02 0.02) = 0.001% HN ASN 35 - HN LYS+ 102 11.45 +/- 1.74 0.057% * 0.6117% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 16.72 +/- 1.76 0.007% * 0.9886% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 23.30 +/- 1.57 0.001% * 3.3116% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 18.27 +/- 1.08 0.005% * 0.7846% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 7 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.14, residual support = 12.6: T HN GLY 101 - HN LYS+ 102 2.84 +/- 0.68 99.921% * 99.9137% (1.00 3.14 12.56) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.76 +/- 0.90 0.079% * 0.0863% (0.14 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 2 structures by 0.02 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.9: T HN GLU- 100 - HN GLY 101 3.07 +/- 0.52 100.000% *100.0000% (0.80 3.61 14.95) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.37, 8.85, 104.25 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 1.43, residual support = 1.43: HA LYS+ 99 - HN GLY 101 3.77 +/- 0.70 93.104% * 94.6250% (0.99 1.43 1.43) = 99.945% kept HA ASN 35 - HN GLY 101 6.73 +/- 1.28 3.147% * 1.2330% (0.92 0.02 0.02) = 0.044% HA LEU 40 - HN GLY 101 6.51 +/- 0.74 3.738% * 0.2643% (0.20 0.02 0.02) = 0.011% HA LEU 123 - HN GLY 101 20.80 +/- 0.63 0.006% * 1.0695% (0.80 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 25.14 +/- 0.37 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 25.95 +/- 0.59 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 23.11 +/- 0.56 0.002% * 0.4123% (0.31 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 534 (4.14, 8.85, 104.25 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 15.4: O HA1 GLY 101 - HN GLY 101 2.46 +/- 0.20 99.955% * 96.7496% (1.00 2.86 15.44) = 100.000% kept HA ALA 34 - HN GLY 101 9.22 +/- 1.17 0.039% * 0.6546% (0.97 0.02 0.02) = 0.000% HA ASN 28 - HN GLY 101 13.62 +/- 1.67 0.004% * 0.5666% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 19.48 +/- 0.36 0.000% * 0.5884% (0.87 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 18.86 +/- 1.60 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.67 +/- 0.53 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 20.50 +/- 1.20 0.000% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 29.65 +/- 0.94 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 535 (9.36, 8.62, 122.05 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 6.75, residual support = 39.8: HN LEU 104 - HN ILE 103 4.54 +/- 0.08 99.958% * 99.4067% (0.49 6.75 39.81) = 100.000% kept HN PHE 72 - HN ILE 103 16.62 +/- 0.24 0.042% * 0.5933% (0.98 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 22.6: O HA LYS+ 102 - HN ILE 103 2.23 +/- 0.04 99.999% * 99.2665% (0.97 5.98 22.56) = 100.000% kept HA1 GLY 109 - HN ILE 103 18.05 +/- 0.47 0.000% * 0.1173% (0.34 0.02 0.02) = 0.000% HA CYS 21 - HN ILE 103 21.51 +/- 0.46 0.000% * 0.2363% (0.69 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 21.35 +/- 0.43 0.000% * 0.1062% (0.31 0.02 0.02) = 0.000% HA CYSS 50 - HN ILE 103 24.31 +/- 0.28 0.000% * 0.1062% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 28.95 +/- 0.32 0.000% * 0.1675% (0.49 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 7.03, residual support = 138.4: O HA ILE 103 - HN ILE 103 2.75 +/- 0.09 99.978% * 98.0107% (0.98 7.03 138.37) = 100.000% kept HA THR 39 - HN ILE 103 13.00 +/- 0.31 0.009% * 0.2376% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.42 +/- 0.33 0.005% * 0.2468% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 16.68 +/- 0.51 0.002% * 0.2626% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 14.89 +/- 0.60 0.004% * 0.0563% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 19.78 +/- 0.50 0.001% * 0.2626% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 24.65 +/- 0.43 0.000% * 0.2551% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 22.87 +/- 0.54 0.000% * 0.1169% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 27.89 +/- 0.32 0.000% * 0.2066% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 31.41 +/- 1.81 0.000% * 0.2376% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 25.30 +/- 0.75 0.000% * 0.0439% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 29.45 +/- 1.89 0.000% * 0.0633% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 538 (7.80, 9.38, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.37, residual support = 38.7: T HN ASP- 105 - HN LEU 104 2.38 +/- 0.32 99.998% * 99.9462% (1.00 7.37 38.69) = 100.000% kept HN ALA 88 - HN LEU 104 15.23 +/- 0.41 0.002% * 0.0538% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.11, residual support = 4.46: HA LEU 98 - HN LEU 104 2.91 +/- 0.30 100.000% *100.0000% (0.80 2.11 4.46) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 540 (4.29, 9.38, 128.74 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 6.8, residual support = 39.8: O HA ILE 103 - HN LEU 104 2.22 +/- 0.05 99.988% * 97.8667% (0.95 6.80 39.81) = 100.000% kept HA ASP- 44 - HN LEU 104 12.03 +/- 0.28 0.004% * 0.3044% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 11.01 +/- 0.33 0.007% * 0.1601% (0.53 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 17.93 +/- 0.38 0.000% * 0.3017% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 19.40 +/- 0.42 0.000% * 0.3017% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 17.07 +/- 0.47 0.000% * 0.1365% (0.45 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 19.40 +/- 0.50 0.000% * 0.0533% (0.18 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 22.39 +/- 0.54 0.000% * 0.1142% (0.38 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 24.44 +/- 0.35 0.000% * 0.1846% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 28.84 +/- 1.67 0.000% * 0.3037% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 26.78 +/- 1.56 0.000% * 0.1481% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 25.98 +/- 0.32 0.000% * 0.1251% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 541 (8.39, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.23, residual support = 57.3: T HN PHE 97 - HN ASP- 105 3.49 +/- 0.21 99.920% * 98.8868% (0.73 4.23 57.32) = 100.000% kept HN LEU 115 - HN ASP- 105 12.09 +/- 0.36 0.065% * 0.4672% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.29 +/- 0.40 0.015% * 0.1789% (0.28 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 28.14 +/- 1.51 0.000% * 0.4672% (0.73 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.37, residual support = 38.7: T HN LEU 104 - HN ASP- 105 2.38 +/- 0.32 99.996% * 99.9518% (0.87 7.37 38.69) = 100.000% kept HN PHE 72 - HN ASP- 105 13.63 +/- 0.25 0.004% * 0.0482% (0.15 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.16, residual support = 131.0: O HA LYS+ 106 - HN LYS+ 106 2.91 +/- 0.01 100.000% *100.0000% (0.95 5.16 131.01) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.61, residual support = 19.0: O HA ASP- 105 - HN LYS+ 106 2.49 +/- 0.01 99.999% * 98.3113% (0.92 3.61 19.04) = 100.000% kept HA LEU 80 - HN LYS+ 106 21.81 +/- 0.35 0.000% * 0.5588% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 25.97 +/- 0.60 0.000% * 0.5894% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 24.29 +/- 0.63 0.000% * 0.3583% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.17 +/- 0.25 0.000% * 0.1823% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 545 (4.80, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.51, residual support = 39.9: O HA ASP- 105 - HN ASP- 105 2.88 +/- 0.03 99.998% * 98.6461% (0.92 4.51 39.91) = 100.000% kept HA LEU 80 - HN ASP- 105 21.32 +/- 0.47 0.001% * 0.4480% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 24.35 +/- 0.61 0.000% * 0.4725% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 23.03 +/- 0.63 0.000% * 0.2872% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 23.00 +/- 0.21 0.000% * 0.1462% (0.31 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 546 (4.29, 7.80, 116.22 ppm): 12 chemical-shift based assignments, quality = 0.445, support = 5.28, residual support = 27.4: O HA LEU 104 - HN ASP- 105 3.59 +/- 0.04 63.456% * 51.3567% (0.34 6.43 38.69) = 66.187% kept HA ILE 103 - HN ASP- 105 3.97 +/- 0.32 36.417% * 45.7167% (0.65 3.02 5.24) = 33.813% kept HA ASP- 44 - HN ASP- 105 11.03 +/- 0.21 0.077% * 0.3912% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 12.62 +/- 0.35 0.034% * 0.1043% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 17.38 +/- 0.57 0.005% * 0.3751% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 17.63 +/- 0.46 0.005% * 0.3580% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 18.59 +/- 0.36 0.003% * 0.3580% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 22.82 +/- 0.53 0.001% * 0.3401% (0.73 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 27.46 +/- 1.45 0.000% * 0.3912% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 24.11 +/- 0.27 0.001% * 0.1302% (0.28 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 29.58 +/- 1.61 0.000% * 0.4063% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.28 +/- 0.18 0.001% * 0.0723% (0.15 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 547 (7.14, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 1.5, residual support = 2.49: QD PHE 97 - HN VAL 107 4.35 +/- 0.07 99.123% * 98.5222% (0.87 1.50 2.49) = 99.989% kept HZ3 TRP 87 - HN VAL 107 9.65 +/- 0.37 0.863% * 1.2126% (0.80 0.02 0.02) = 0.011% HE3 TRP 49 - HN VAL 107 19.20 +/- 0.28 0.014% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.26, residual support = 19.9: O HA LYS+ 106 - HN VAL 107 2.21 +/- 0.03 100.000% *100.0000% (0.98 4.26 19.92) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.49, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 53.5: O HA VAL 107 - HN VAL 107 2.93 +/- 0.01 99.796% * 98.5976% (0.95 3.66 53.50) = 100.000% kept HA ALA 91 - HN VAL 107 10.62 +/- 0.30 0.045% * 0.5688% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 107 8.67 +/- 0.16 0.151% * 0.0998% (0.18 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.91 +/- 0.37 0.003% * 0.5393% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 15.08 +/- 0.30 0.005% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 550 (7.14, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.48, residual support = 57.3: QD PHE 97 - HN ASP- 105 3.80 +/- 0.17 99.303% * 99.5908% (0.87 5.48 57.32) = 99.998% kept HZ3 TRP 87 - HN ASP- 105 8.92 +/- 0.58 0.696% * 0.3358% (0.80 0.02 0.02) = 0.002% HE3 TRP 49 - HN ASP- 105 25.49 +/- 0.21 0.001% * 0.0734% (0.18 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 2.95 +/- 0.31 74.432% * 19.2756% (0.26 0.02 0.02) = 68.882% kept HA MET 92 - HN GLY 109 3.54 +/- 0.28 25.554% * 25.3346% (0.34 0.02 0.02) = 31.082% kept HA LYS+ 74 - HN GLY 109 12.47 +/- 0.39 0.014% * 55.3898% (0.74 0.02 0.02) = 0.036% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.55, support = 2.17, residual support = 8.46: O HA1 GLY 109 - HN GLY 109 2.27 +/- 0.08 45.430% * 57.4436% (0.73 1.76 9.35) = 54.315% kept O HA VAL 108 - HN GLY 109 2.20 +/- 0.02 54.561% * 40.2309% (0.34 2.66 7.40) = 45.685% kept HA CYSS 50 - HN GLY 109 10.32 +/- 0.39 0.005% * 0.6623% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 10.90 +/- 0.32 0.004% * 0.3825% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 14.96 +/- 0.36 0.001% * 0.5861% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 19.05 +/- 0.38 0.000% * 0.4641% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 18.20 +/- 0.29 0.000% * 0.2305% (0.26 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.04, residual support = 9.09: HN LYS+ 111 - HN ALA 110 3.71 +/- 0.22 95.305% * 97.3111% (0.90 3.04 9.09) = 99.965% kept HN ILE 56 - HN ALA 110 6.19 +/- 0.18 4.636% * 0.6990% (0.98 0.02 6.80) = 0.035% HN LEU 63 - HN ALA 110 14.07 +/- 0.50 0.034% * 0.6583% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 15.66 +/- 0.50 0.018% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 18.94 +/- 0.65 0.006% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 25.52 +/- 1.09 0.001% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 29.93 +/- 1.44 0.000% * 0.3471% (0.49 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.07, residual support = 6.47: O HA1 GLY 109 - HN ALA 110 2.56 +/- 0.12 99.412% * 95.5707% (0.69 2.07 6.47) = 99.993% kept HA VAL 108 - HN ALA 110 6.37 +/- 0.15 0.426% * 1.0777% (0.80 0.02 0.02) = 0.005% HA CYSS 50 - HN ALA 110 7.84 +/- 0.31 0.131% * 0.9773% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 10.51 +/- 0.30 0.022% * 1.2070% (0.90 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 12.61 +/- 0.34 0.007% * 0.7081% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 19.90 +/- 0.59 0.000% * 0.4591% (0.34 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.73, residual support = 9.54: O HA ALA 110 - HN ALA 110 2.82 +/- 0.13 97.459% * 88.1192% (0.18 2.74 9.55) = 99.942% kept HA ALA 91 - HN ALA 110 6.62 +/- 0.38 0.640% * 3.6692% (1.00 0.02 0.02) = 0.027% HA PRO 52 - HN ALA 110 5.65 +/- 0.47 1.779% * 1.2544% (0.34 0.02 0.02) = 0.026% HA VAL 107 - HN ALA 110 8.61 +/- 0.29 0.121% * 3.4786% (0.95 0.02 0.02) = 0.005% HA TRP 27 - HN ALA 110 20.05 +/- 0.74 0.001% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.49, residual support = 27.3: T HN LYS+ 112 - HN LYS+ 111 4.28 +/- 0.07 99.785% * 99.3378% (0.99 5.49 27.26) = 100.000% kept HN THR 46 - HN LYS+ 111 12.61 +/- 0.29 0.154% * 0.0722% (0.20 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.14 +/- 0.33 0.024% * 0.2065% (0.57 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 16.02 +/- 0.27 0.037% * 0.0563% (0.15 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 35.65 +/- 2.28 0.000% * 0.3272% (0.90 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 1 structures by 0.03 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.09: T HN ALA 110 - HN LYS+ 111 3.71 +/- 0.22 99.729% * 99.3808% (1.00 3.04 9.09) = 99.998% kept HN PHE 45 - HN LYS+ 111 10.06 +/- 0.35 0.271% * 0.6192% (0.95 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 558 (6.86, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.56 +/- 0.35 51.500% * 58.2608% (1.00 0.02 0.02) = 75.053% kept HE22 GLN 116 - HN LYS+ 111 11.47 +/- 0.47 31.700% * 19.8732% (0.34 0.02 0.02) = 15.758% kept HD2 HIS 122 - HN LYS+ 111 12.72 +/- 0.25 16.799% * 21.8659% (0.38 0.02 0.02) = 9.188% kept Distance limit 4.65 A violated in 20 structures by 4.78 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.09: O HA ALA 110 - HN LYS+ 111 2.54 +/- 0.10 99.327% * 95.7613% (0.45 3.04 9.09) = 99.991% kept HA VAL 107 - HN LYS+ 111 6.04 +/- 0.28 0.562% * 1.3552% (0.97 0.02 0.02) = 0.008% HA ALA 91 - HN LYS+ 111 8.94 +/- 0.49 0.059% * 1.2181% (0.87 0.02 0.02) = 0.001% HA PHE 55 - HN LYS+ 111 9.21 +/- 0.36 0.046% * 0.2779% (0.20 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 12.81 +/- 0.45 0.006% * 0.4790% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.07 +/- 0.54 0.000% * 0.9084% (0.65 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.26, residual support = 27.3: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.00 99.987% * 99.4715% (0.53 7.26 27.26) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.81 +/- 0.37 0.013% * 0.2950% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 16.88 +/- 0.19 0.000% * 0.2336% (0.45 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 4.37, residual support = 21.7: T HN GLU- 114 - HN ASP- 113 2.79 +/- 0.17 95.018% * 98.7765% (0.81 4.37 21.71) = 99.978% kept HN GLN 116 - HN ASP- 113 4.63 +/- 0.07 4.714% * 0.4284% (0.76 0.02 1.50) = 0.022% HN THR 118 - HN ASP- 113 7.59 +/- 0.15 0.248% * 0.3090% (0.55 0.02 0.02) = 0.001% HN PHE 60 - HN ASP- 113 11.50 +/- 0.24 0.020% * 0.1964% (0.35 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 23.03 +/- 0.43 0.000% * 0.2897% (0.52 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.37, residual support = 21.7: T HN ASP- 113 - HN GLU- 114 2.79 +/- 0.17 100.000% *100.0000% (1.00 4.37 21.71) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.86, residual support = 41.3: O HA GLU- 114 - HN GLU- 114 2.83 +/- 0.02 96.957% * 97.9878% (0.97 3.86 41.28) = 99.991% kept HA LEU 115 - HN GLU- 114 5.06 +/- 0.11 3.026% * 0.2770% (0.53 0.02 16.35) = 0.009% HA CYSS 53 - HN GLU- 114 12.11 +/- 0.47 0.016% * 0.1625% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 22.98 +/- 0.76 0.000% * 0.4567% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.20 +/- 0.43 0.000% * 0.3617% (0.69 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 28.81 +/- 0.54 0.000% * 0.4981% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 26.25 +/- 0.73 0.000% * 0.2563% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 2.18, residual support = 5.35: HA LYS+ 111 - HN ASP- 113 3.44 +/- 0.07 99.737% * 99.1959% (0.74 2.18 5.35) = 99.999% kept HA VAL 108 - HN ASP- 113 9.90 +/- 0.50 0.182% * 0.2619% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 113 11.41 +/- 0.43 0.077% * 0.3583% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 18.76 +/- 0.22 0.004% * 0.1839% (0.15 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.29, residual support = 13.9: O HA ASP- 113 - HN ASP- 113 2.72 +/- 0.05 99.905% * 98.0305% (0.85 3.29 13.88) = 100.000% kept HA ILE 56 - HN ASP- 113 9.15 +/- 0.23 0.071% * 0.3618% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 11.17 +/- 0.24 0.021% * 0.3618% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.58 +/- 0.21 0.001% * 0.2903% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 23.23 +/- 0.37 0.000% * 0.4776% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 21.06 +/- 0.53 0.000% * 0.0920% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 28.86 +/- 0.49 0.000% * 0.3859% (0.55 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 566 (8.18, 8.40, 122.87 ppm): 6 chemical-shift based assignments, quality = 0.823, support = 6.44, residual support = 56.4: T HN GLN 116 - HN LEU 115 2.85 +/- 0.09 31.191% * 68.8039% (0.99 7.61 94.81) = 51.100% kept HN GLU- 114 - HN LEU 115 2.50 +/- 0.13 66.654% * 30.8051% (0.65 5.22 16.35) = 48.891% kept HN THR 118 - HN LEU 115 4.45 +/- 0.13 2.122% * 0.1726% (0.95 0.02 0.11) = 0.009% HN PHE 60 - HN LEU 115 8.98 +/- 0.41 0.033% * 0.1395% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 19.06 +/- 0.52 0.000% * 0.0507% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 24.71 +/- 0.65 0.000% * 0.0282% (0.15 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.61, residual support = 94.8: T HN LEU 115 - HN GLN 116 2.85 +/- 0.09 99.991% * 99.6378% (0.98 7.61 94.81) = 100.000% kept HN PHE 97 - HN GLN 116 13.63 +/- 0.23 0.009% * 0.2619% (0.98 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 32.82 +/- 2.08 0.000% * 0.1003% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.7, residual support = 28.9: T HN SER 117 - HN GLN 116 2.84 +/- 0.06 99.999% * 99.6383% (0.97 5.70 28.94) = 100.000% kept HN GLY 16 - HN GLN 116 20.98 +/- 0.53 0.001% * 0.2900% (0.80 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 27.18 +/- 0.27 0.000% * 0.0717% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.97, support = 4.39, residual support = 17.7: T HN GLN 116 - HN SER 117 2.84 +/- 0.06 35.087% * 67.2028% (0.99 5.70 28.94) = 53.530% kept T HN THR 118 - HN SER 117 2.57 +/- 0.10 63.252% * 32.3588% (0.95 2.88 4.82) = 46.464% kept HN GLU- 114 - HN SER 117 4.72 +/- 0.09 1.653% * 0.1539% (0.65 0.02 0.84) = 0.006% T HN PHE 60 - HN SER 117 11.46 +/- 0.29 0.008% * 0.1818% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 20.18 +/- 0.47 0.000% * 0.0661% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 26.09 +/- 0.57 0.000% * 0.0367% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.92, residual support = 112.1: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.995% * 98.0858% (0.95 1.92 112.10) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.77 +/- 1.28 0.004% * 1.0441% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 17.71 +/- 0.86 0.000% * 0.5692% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 24.18 +/- 1.92 0.000% * 0.3008% (0.28 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 1.92, residual support = 112.1: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.977% * 97.4284% (0.90 1.92 112.10) = 100.000% kept HN ALA 120 - HE22 GLN 116 7.62 +/- 0.93 0.020% * 1.1111% (0.98 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 116 10.07 +/- 1.20 0.003% * 0.9468% (0.84 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 14.18 +/- 1.25 0.000% * 0.1985% (0.18 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 26.28 +/- 1.60 0.000% * 0.3152% (0.28 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 0.75, residual support = 1.5: HA ASP- 113 - HN GLN 116 4.03 +/- 0.21 97.231% * 91.8913% (1.00 0.75 1.50) = 99.954% kept HA PHE 59 - HN GLN 116 7.88 +/- 0.22 1.797% * 1.4896% (0.61 0.02 0.02) = 0.030% HA ILE 56 - HN GLN 116 8.87 +/- 0.24 0.871% * 1.4896% (0.61 0.02 0.02) = 0.015% HA LEU 123 - HN GLN 116 13.03 +/- 0.23 0.090% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 20.60 +/- 0.32 0.006% * 1.9665% (0.80 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 26.50 +/- 0.39 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 21.32 +/- 0.34 0.005% * 0.3789% (0.15 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.99, residual support = 112.1: O HA GLN 116 - HN GLN 116 2.73 +/- 0.02 99.997% * 98.6393% (1.00 6.99 112.10) = 100.000% kept HA VAL 70 - HN GLN 116 19.44 +/- 0.47 0.001% * 0.2822% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 18.48 +/- 0.43 0.001% * 0.1939% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 19.81 +/- 0.58 0.001% * 0.0559% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 22.61 +/- 0.28 0.000% * 0.0704% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 28.78 +/- 0.36 0.000% * 0.2448% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 27.41 +/- 0.66 0.000% * 0.1374% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 28.79 +/- 0.30 0.000% * 0.1712% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 29.75 +/- 0.36 0.000% * 0.2050% (0.73 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 574 (4.13, 8.40, 122.87 ppm): 9 chemical-shift based assignments, quality = 0.968, support = 7.16, residual support = 209.7: O HA LEU 115 - HN LEU 115 2.76 +/- 0.02 83.099% * 67.9851% (1.00 7.35 227.72) = 91.467% kept O HA GLU- 114 - HN LEU 115 3.60 +/- 0.02 16.894% * 31.1979% (0.65 5.20 16.35) = 8.533% kept HA ARG+ 54 - HN LEU 115 14.13 +/- 0.36 0.005% * 0.1200% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 18.03 +/- 0.42 0.001% * 0.0976% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 22.17 +/- 0.69 0.000% * 0.1486% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.48 +/- 0.42 0.000% * 0.1755% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 24.98 +/- 0.64 0.000% * 0.1855% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 21.50 +/- 0.32 0.000% * 0.0325% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.25 +/- 0.49 0.000% * 0.0573% (0.31 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 575 (4.22, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.49, residual support = 16.1: O HA SER 117 - HN SER 117 2.79 +/- 0.03 99.995% * 96.8114% (0.38 3.49 16.06) = 100.000% kept HA ASP- 62 - HN SER 117 14.56 +/- 0.36 0.005% * 1.3974% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 29.00 +/- 0.48 0.000% * 1.1289% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 28.19 +/- 0.44 0.000% * 0.6623% (0.45 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.95, residual support = 48.8: T HN ILE 119 - HN ALA 120 2.87 +/- 0.06 99.999% * 99.1040% (0.83 5.95 48.85) = 100.000% kept HN ILE 89 - HN ALA 120 22.77 +/- 0.48 0.000% * 0.3708% (0.92 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 25.65 +/- 0.59 0.000% * 0.3586% (0.89 0.02 0.02) = 0.000% T HN CYS 21 - HN ALA 120 24.53 +/- 0.39 0.000% * 0.1666% (0.41 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 6.73, residual support = 48.5: HN HIS 122 - HN LYS+ 121 2.68 +/- 0.05 99.427% * 99.4545% (0.80 6.73 48.49) = 100.000% kept QE PHE 59 - HN LYS+ 121 6.41 +/- 0.32 0.564% * 0.0736% (0.20 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 121 12.89 +/- 0.18 0.008% * 0.1791% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 19.68 +/- 0.67 0.001% * 0.2927% (0.79 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 5.3, residual support = 30.6: HN LEU 123 - HN HIS 122 2.31 +/- 0.14 99.831% * 99.5353% (0.26 5.30 30.60) = 100.000% kept HN ALA 124 - HN HIS 122 6.74 +/- 0.10 0.169% * 0.1289% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 20.60 +/- 0.86 0.000% * 0.1763% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 24.23 +/- 0.48 0.000% * 0.1595% (0.11 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.3, residual support = 30.6: HN HIS 122 - HN LEU 123 2.31 +/- 0.14 99.946% * 99.0426% (0.87 5.30 30.60) = 100.000% kept QE PHE 59 - HN LEU 123 8.30 +/- 0.41 0.052% * 0.2265% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 14.01 +/- 0.33 0.002% * 0.3861% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 21.60 +/- 0.65 0.000% * 0.3448% (0.80 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 580 (4.38, 7.45, 128.80 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.55, residual support = 14.9: O HA LEU 123 - HN ALA 124 2.29 +/- 0.02 99.998% * 97.8952% (1.00 4.55 14.87) = 100.000% kept HA LYS+ 99 - HN ALA 124 18.93 +/- 0.79 0.000% * 0.3868% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 124 17.52 +/- 0.72 0.001% * 0.2100% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 17.99 +/- 0.43 0.000% * 0.2442% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 20.52 +/- 0.31 0.000% * 0.4275% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 18.15 +/- 0.41 0.000% * 0.1471% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 24.79 +/- 0.86 0.000% * 0.4228% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 20.74 +/- 0.83 0.000% * 0.1331% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 25.67 +/- 1.47 0.000% * 0.1331% (0.31 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 581 (4.11, 7.45, 128.80 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 1.9, residual support = 9.48: O HA ALA 124 - HN ALA 124 2.65 +/- 0.26 99.995% * 96.0677% (1.00 1.90 9.48) = 100.000% kept HA LEU 115 - HN ALA 124 14.66 +/- 0.28 0.004% * 0.4554% (0.45 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 26.48 +/- 0.32 0.000% * 0.9802% (0.97 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 22.46 +/- 0.85 0.000% * 0.3135% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 27.54 +/- 0.92 0.000% * 0.6977% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 23.23 +/- 1.09 0.000% * 0.1779% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 29.91 +/- 0.84 0.000% * 0.4944% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 33.82 +/- 0.41 0.000% * 0.8133% (0.80 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 582 (4.88, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 30.6: O HA HIS 122 - HN LEU 123 3.40 +/- 0.10 99.989% * 99.3936% (1.00 4.26 30.60) = 100.000% kept HA VAL 41 - HN LEU 123 16.48 +/- 0.60 0.008% * 0.3737% (0.80 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 21.31 +/- 0.41 0.002% * 0.1164% (0.25 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 22.03 +/- 0.39 0.001% * 0.1164% (0.25 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.95, residual support = 194.0: O HA LEU 123 - HN LEU 123 2.85 +/- 0.05 99.978% * 98.3817% (1.00 5.95 193.99) = 100.000% kept HA ASP- 113 - HN LEU 123 14.03 +/- 0.35 0.007% * 0.1878% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - HN LEU 123 16.49 +/- 0.66 0.003% * 0.2974% (0.90 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 17.04 +/- 0.33 0.002% * 0.3287% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 15.24 +/- 0.61 0.004% * 0.1614% (0.49 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 15.73 +/- 0.33 0.004% * 0.1131% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 22.73 +/- 0.68 0.000% * 0.3251% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 19.65 +/- 0.67 0.001% * 0.1024% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 25.35 +/- 1.14 0.000% * 0.1024% (0.31 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 584 (6.81, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.109, support = 6.33, residual support = 66.8: HD2 HIS 122 - HN HIS 122 2.51 +/- 0.20 99.978% * 97.0677% (0.11 6.33 66.85) = 100.000% kept HE22 GLN 116 - HN HIS 122 10.74 +/- 1.10 0.022% * 0.3387% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 21.85 +/- 0.82 0.000% * 0.9734% (0.35 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 27.40 +/- 1.10 0.000% * 0.7589% (0.27 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 29.86 +/- 0.98 0.000% * 0.8614% (0.31 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 5.02, residual support = 66.8: O HA HIS 122 - HN HIS 122 2.89 +/- 0.02 99.993% * 99.2603% (0.30 5.02 66.85) = 100.000% kept HA VAL 41 - HN HIS 122 14.74 +/- 0.65 0.006% * 0.4719% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 19.77 +/- 0.42 0.001% * 0.2678% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 588 (3.95, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.539, support = 5.88, residual support = 258.5: O HA LYS+ 121 - HN LYS+ 121 2.78 +/- 0.01 80.428% * 49.8800% (0.49 6.32 315.92) = 81.691% kept O HA ALA 120 - HN LYS+ 121 3.55 +/- 0.02 18.487% * 48.6326% (0.77 3.87 2.25) = 18.308% kept QB SER 117 - HN LYS+ 121 5.73 +/- 0.25 1.079% * 0.0723% (0.22 0.02 0.02) = 0.002% HA LYS+ 65 - HN LYS+ 121 15.38 +/- 0.45 0.003% * 0.2333% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 17.28 +/- 0.45 0.001% * 0.1787% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 18.86 +/- 0.55 0.001% * 0.2460% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 24.65 +/- 0.48 0.000% * 0.2460% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 25.89 +/- 0.28 0.000% * 0.2083% (0.64 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 24.99 +/- 0.24 0.000% * 0.1368% (0.42 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 23.02 +/- 0.54 0.000% * 0.0803% (0.25 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 23.38 +/- 0.64 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 25.86 +/- 0.58 0.000% * 0.0456% (0.14 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.739, support = 3.58, residual support = 12.2: O HA ALA 120 - HN ALA 120 2.76 +/- 0.03 95.916% * 95.8861% (0.74 3.58 12.24) = 99.992% kept HA LYS+ 121 - HN ALA 120 5.22 +/- 0.09 2.118% * 0.2508% (0.35 0.02 2.25) = 0.006% QB SER 117 - HN ALA 120 5.28 +/- 0.11 1.959% * 0.0904% (0.12 0.02 5.07) = 0.002% HA LYS+ 65 - HN ALA 120 15.64 +/- 0.48 0.003% * 0.6666% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 19.54 +/- 0.60 0.001% * 0.6666% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 17.80 +/- 0.43 0.001% * 0.2995% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 22.34 +/- 0.53 0.000% * 0.3515% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 25.58 +/- 0.47 0.000% * 0.6666% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 25.80 +/- 0.25 0.000% * 0.3783% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 24.03 +/- 0.22 0.000% * 0.2062% (0.28 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 24.49 +/- 0.61 0.000% * 0.2062% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 27.98 +/- 0.52 0.000% * 0.2279% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 27.27 +/- 0.29 0.000% * 0.1031% (0.14 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 14.9: HB2 LEU 123 - HN ALA 124 4.12 +/- 0.12 99.242% * 96.5538% (0.76 4.64 14.87) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.49 +/- 0.29 0.685% * 0.3955% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 14.95 +/- 0.85 0.047% * 0.4162% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 20.17 +/- 1.18 0.008% * 0.5152% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 21.30 +/- 0.76 0.005% * 0.5152% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 24.50 +/- 0.45 0.002% * 0.4361% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 22.67 +/- 0.65 0.004% * 0.2651% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 23.68 +/- 0.74 0.003% * 0.1358% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 27.09 +/- 0.40 0.001% * 0.2044% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 31.66 +/- 0.74 0.000% * 0.4549% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 25.05 +/- 0.53 0.002% * 0.1078% (0.20 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.9, residual support = 9.48: O QB ALA 124 - HN ALA 124 2.33 +/- 0.37 99.992% * 87.6966% (0.65 1.90 9.48) = 100.000% kept HB2 LEU 63 - HN ALA 124 14.07 +/- 0.60 0.003% * 0.5367% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 16.41 +/- 1.14 0.002% * 0.8096% (0.57 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 17.02 +/- 0.60 0.001% * 0.8096% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 19.41 +/- 0.61 0.000% * 1.2405% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.65 +/- 0.41 0.000% * 1.0929% (0.76 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 20.62 +/- 0.82 0.000% * 1.0929% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 22.16 +/- 1.46 0.000% * 0.9823% (0.69 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 20.64 +/- 0.75 0.000% * 0.6961% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 24.61 +/- 0.45 0.000% * 1.2825% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 25.66 +/- 0.36 0.000% * 1.2405% (0.87 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 24.64 +/- 0.60 0.000% * 0.9251% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 24.98 +/- 1.11 0.000% * 0.6961% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 23.38 +/- 2.00 0.000% * 0.2504% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 28.20 +/- 0.76 0.000% * 0.2504% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 31.59 +/- 0.50 0.000% * 0.3976% (0.28 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.95, 7.46, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 4.03, residual support = 25.3: HA ALA 120 - HN LEU 123 2.93 +/- 0.15 81.905% * 70.3643% (0.99 4.21 27.33) = 92.022% kept HA LYS+ 121 - HN LEU 123 3.85 +/- 0.24 17.981% * 27.7872% (0.84 1.97 2.34) = 7.978% kept QB SER 117 - HN LEU 123 8.96 +/- 0.21 0.103% * 0.1641% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 14.11 +/- 0.51 0.007% * 0.2316% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 17.45 +/- 0.62 0.002% * 0.2577% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 20.23 +/- 0.47 0.001% * 0.3024% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 27.94 +/- 0.35 0.000% * 0.3254% (0.97 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 27.21 +/- 0.46 0.000% * 0.2577% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 27.33 +/- 0.32 0.000% * 0.2577% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 25.66 +/- 0.73 0.000% * 0.0520% (0.15 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 595 (2.76, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.74, residual support = 30.6: HB3 HIS 122 - HN LEU 123 3.55 +/- 0.43 95.507% * 99.2967% (0.99 4.74 30.60) = 99.985% kept QE LYS+ 121 - HN LEU 123 6.60 +/- 0.81 4.492% * 0.3229% (0.76 0.02 2.34) = 0.015% HG2 GLN 30 - HN LEU 123 24.87 +/- 0.49 0.001% * 0.1175% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 30.58 +/- 0.76 0.000% * 0.2057% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 29.31 +/- 0.74 0.000% * 0.0572% (0.14 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 596 (1.85, 7.46, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.764, support = 5.52, residual support = 194.0: HG LEU 123 - HN LEU 123 3.50 +/- 0.11 98.292% * 96.6344% (0.76 5.52 193.99) = 99.998% kept QB LYS+ 66 - HN LEU 123 7.23 +/- 0.47 1.429% * 0.0907% (0.20 0.02 0.02) = 0.001% HB3 ASP- 105 - HN LEU 123 10.21 +/- 0.56 0.179% * 0.3504% (0.76 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 123 13.43 +/- 1.03 0.043% * 0.3977% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 123 13.98 +/- 0.33 0.025% * 0.2055% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 17.18 +/- 0.57 0.008% * 0.3829% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 17.30 +/- 0.72 0.007% * 0.2232% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 18.32 +/- 0.63 0.005% * 0.1564% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 21.83 +/- 0.83 0.002% * 0.2966% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 17.23 +/- 0.27 0.007% * 0.0620% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 23.55 +/- 0.44 0.001% * 0.3504% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 25.60 +/- 0.33 0.001% * 0.3671% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 25.87 +/- 0.66 0.001% * 0.2596% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 28.74 +/- 0.37 0.000% * 0.2232% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 1 structures by 0.01 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 5.84, residual support = 194.0: O HB2 LEU 123 - HN LEU 123 2.31 +/- 0.24 98.812% * 97.2423% (0.76 5.84 193.99) = 99.996% kept HB2 LYS+ 121 - HN LEU 123 5.09 +/- 0.22 1.184% * 0.3165% (0.73 0.02 2.34) = 0.004% QD LYS+ 65 - HN LEU 123 14.35 +/- 0.68 0.002% * 0.3331% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 17.58 +/- 1.18 0.001% * 0.4123% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 20.27 +/- 0.60 0.000% * 0.4123% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 18.36 +/- 0.74 0.000% * 0.2121% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.54 +/- 0.49 0.000% * 0.3490% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 20.44 +/- 0.71 0.000% * 0.1087% (0.25 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 22.87 +/- 0.45 0.000% * 0.1636% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 21.51 +/- 0.54 0.000% * 0.0862% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 27.86 +/- 0.65 0.000% * 0.3640% (0.84 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.01 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 194.0: QD1 LEU 123 - HN LEU 123 2.22 +/- 0.33 97.309% * 98.8098% (0.90 6.39 193.99) = 99.998% kept QD2 LEU 123 - HN LEU 123 4.20 +/- 0.14 2.626% * 0.0532% (0.15 0.02 193.99) = 0.001% QG1 VAL 70 - HN LEU 123 9.56 +/- 0.53 0.027% * 0.2370% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 10.52 +/- 0.66 0.017% * 0.3420% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 10.00 +/- 0.88 0.018% * 0.0532% (0.15 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 14.36 +/- 0.38 0.002% * 0.1953% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 17.05 +/- 0.79 0.001% * 0.3094% (0.90 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.267, support = 6.05, residual support = 25.6: O HA LYS+ 121 - HN HIS 122 3.53 +/- 0.05 58.328% * 41.0266% (0.20 6.57 48.49) = 50.177% kept HA ALA 120 - HN HIS 122 3.76 +/- 0.28 41.172% * 57.7122% (0.33 5.53 2.54) = 49.823% kept QB SER 117 - HN HIS 122 7.96 +/- 0.19 0.466% * 0.0550% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 13.18 +/- 0.46 0.023% * 0.2037% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 16.56 +/- 0.55 0.006% * 0.2130% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 17.97 +/- 0.50 0.004% * 0.1428% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 25.21 +/- 0.52 0.000% * 0.2130% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 26.01 +/- 0.37 0.000% * 0.1687% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 23.64 +/- 0.66 0.001% * 0.0753% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 25.44 +/- 0.25 0.000% * 0.1074% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 24.83 +/- 0.64 0.001% * 0.0437% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 24.36 +/- 0.65 0.001% * 0.0386% (0.06 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.265, support = 2.87, residual support = 9.67: HA ILE 119 - HN HIS 122 3.46 +/- 0.16 90.382% * 48.5472% (0.27 2.79 10.49) = 90.071% kept HA THR 118 - HN HIS 122 5.09 +/- 0.18 9.595% * 50.4101% (0.21 3.65 2.30) = 9.929% kept HD3 PRO 58 - HN HIS 122 14.71 +/- 0.18 0.016% * 0.1268% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 18.20 +/- 0.34 0.004% * 0.1408% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 22.91 +/- 0.47 0.001% * 0.2399% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 23.06 +/- 0.51 0.001% * 0.2220% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 28.17 +/- 0.30 0.000% * 0.3132% (0.24 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 5.14, residual support = 66.8: O HB2 HIS 122 - HN HIS 122 3.61 +/- 0.03 98.498% * 98.4285% (0.11 5.14 66.85) = 99.996% kept HA LEU 63 - HN HIS 122 7.38 +/- 0.38 1.437% * 0.2171% (0.06 0.02 0.02) = 0.003% HA LYS+ 112 - HN HIS 122 12.27 +/- 0.30 0.065% * 0.7020% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 29.34 +/- 0.54 0.000% * 0.6523% (0.19 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 5.83, residual support = 66.8: O HB3 HIS 122 - HN HIS 122 2.54 +/- 0.08 99.217% * 99.4723% (0.33 5.83 66.85) = 99.998% kept QE LYS+ 121 - HN HIS 122 5.98 +/- 0.61 0.783% * 0.2240% (0.21 0.02 48.49) = 0.002% HB3 ASP- 78 - HN HIS 122 28.36 +/- 0.73 0.000% * 0.2390% (0.23 0.02 0.02) = 0.000% HG2 GLN 30 - HN HIS 122 23.02 +/- 0.51 0.000% * 0.0647% (0.06 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.66, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.319, support = 7.11, residual support = 46.8: HB2 LYS+ 121 - HN HIS 122 3.39 +/- 0.37 78.308% * 71.9395% (0.33 7.30 48.49) = 90.624% kept HB2 LEU 123 - HN HIS 122 4.33 +/- 0.33 21.632% * 26.9428% (0.17 5.31 30.60) = 9.376% kept QD LYS+ 65 - HN HIS 122 13.71 +/- 0.59 0.020% * 0.2011% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 16.46 +/- 1.14 0.007% * 0.1513% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 19.47 +/- 0.59 0.002% * 0.2065% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.73 +/- 0.18 0.013% * 0.0365% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.48 +/- 0.42 0.003% * 0.1096% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.75 +/- 0.70 0.006% * 0.0520% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 19.35 +/- 0.56 0.002% * 0.0857% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 17.64 +/- 0.51 0.004% * 0.0321% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 25.63 +/- 0.66 0.000% * 0.2065% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 20.65 +/- 0.46 0.002% * 0.0365% (0.06 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.52, 7.24, 114.00 ppm): 9 chemical-shift based assignments, quality = 0.334, support = 6.52, residual support = 48.5: HB3 LYS+ 121 - HN HIS 122 3.49 +/- 0.21 86.025% * 68.6624% (0.35 6.50 48.49) = 93.691% kept HD2 LYS+ 121 - HN HIS 122 5.15 +/- 0.66 13.092% * 30.3679% (0.15 6.85 48.49) = 6.306% kept QD LYS+ 66 - HN HIS 122 7.91 +/- 0.73 0.764% * 0.1726% (0.28 0.02 0.02) = 0.002% HG LEU 104 - HN HIS 122 11.48 +/- 0.73 0.076% * 0.2113% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 14.83 +/- 0.41 0.015% * 0.1990% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 14.07 +/- 0.82 0.023% * 0.0735% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 19.97 +/- 0.49 0.003% * 0.1933% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 21.32 +/- 1.00 0.002% * 0.0599% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 21.47 +/- 0.44 0.002% * 0.0599% (0.10 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.22, residual support = 30.6: QD1 LEU 123 - HN HIS 122 3.00 +/- 0.43 98.922% * 98.4643% (0.31 6.22 30.60) = 99.997% kept QG1 VAL 70 - HN HIS 122 8.55 +/- 0.53 0.355% * 0.3620% (0.35 0.02 0.02) = 0.001% HB3 LEU 63 - HN HIS 122 8.14 +/- 0.78 0.427% * 0.2363% (0.23 0.02 0.02) = 0.001% HB3 LEU 104 - HN HIS 122 9.13 +/- 0.69 0.253% * 0.1922% (0.19 0.02 0.02) = 0.000% QG1 VAL 18 - HN HIS 122 12.79 +/- 0.36 0.026% * 0.3644% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 15.79 +/- 0.77 0.008% * 0.3168% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 15.42 +/- 0.39 0.008% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.521, support = 2.17, residual support = 5.86: HA THR 118 - HN LYS+ 121 3.13 +/- 0.10 79.697% * 39.6019% (0.49 2.07 7.61) = 72.515% kept HA ILE 119 - HN LYS+ 121 3.94 +/- 0.07 20.292% * 58.9539% (0.61 2.44 1.24) = 27.485% kept HD3 PRO 58 - HN LYS+ 121 14.87 +/- 0.17 0.007% * 0.1756% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.97 +/- 0.37 0.003% * 0.1949% (0.25 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 22.71 +/- 0.43 0.001% * 0.3074% (0.39 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 23.38 +/- 0.38 0.000% * 0.3323% (0.42 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.69 +/- 0.27 0.000% * 0.4339% (0.55 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.66, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 6.76, residual support = 315.9: O HB2 LYS+ 121 - HN LYS+ 121 2.45 +/- 0.48 97.055% * 98.2018% (0.76 6.76 315.92) = 99.995% kept HB2 LEU 123 - HN LYS+ 121 4.91 +/- 0.29 2.929% * 0.1496% (0.39 0.02 2.34) = 0.005% QD LYS+ 65 - HN LYS+ 121 15.58 +/- 0.58 0.002% * 0.2966% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 16.03 +/- 1.14 0.002% * 0.2232% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.94 +/- 0.75 0.003% * 0.0766% (0.20 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 18.18 +/- 0.35 0.001% * 0.1617% (0.42 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 15.06 +/- 0.17 0.003% * 0.0538% (0.14 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 20.48 +/- 0.62 0.000% * 0.3046% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 15.75 +/- 0.53 0.002% * 0.0474% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 19.85 +/- 0.47 0.001% * 0.1263% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 25.66 +/- 0.62 0.000% * 0.3046% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 20.14 +/- 0.39 0.001% * 0.0538% (0.14 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.425, support = 4.33, residual support = 153.3: QB ALA 120 - HN LYS+ 121 2.93 +/- 0.06 84.761% * 15.8517% (0.22 3.11 2.25) = 51.858% kept HD2 LYS+ 121 - HN LYS+ 121 4.14 +/- 0.58 15.083% * 82.6952% (0.64 5.63 315.92) = 48.141% kept QD LYS+ 66 - HN LYS+ 121 10.03 +/- 0.69 0.058% * 0.1507% (0.33 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 121 9.31 +/- 0.25 0.083% * 0.1019% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 13.39 +/- 0.64 0.010% * 0.1784% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.99 +/- 0.73 0.003% * 0.3180% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.99 +/- 0.41 0.001% * 0.3657% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 22.42 +/- 0.38 0.000% * 0.3384% (0.74 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.88, residual support = 315.9: HG2 LYS+ 121 - HN LYS+ 121 3.92 +/- 0.07 90.705% * 99.0712% (0.77 5.88 315.92) = 99.991% kept HG13 ILE 119 - HN LYS+ 121 5.84 +/- 0.33 8.656% * 0.0692% (0.16 0.02 1.24) = 0.007% QG2 VAL 107 - HN LYS+ 121 9.09 +/- 0.29 0.597% * 0.3463% (0.79 0.02 0.02) = 0.002% HG13 ILE 103 - HN LYS+ 121 14.66 +/- 0.73 0.035% * 0.2260% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 20.77 +/- 0.33 0.004% * 0.2260% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 23.14 +/- 0.62 0.002% * 0.0612% (0.14 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.34: QD1 LEU 123 - HN LYS+ 121 4.27 +/- 0.08 89.617% * 96.6320% (0.72 2.21 2.34) = 99.969% kept QD2 LEU 123 - HN LYS+ 121 6.44 +/- 0.11 7.790% * 0.1506% (0.12 0.02 2.34) = 0.014% HB3 LEU 104 - HN LYS+ 121 9.18 +/- 0.63 1.022% * 0.9677% (0.79 0.02 0.02) = 0.011% QG1 VAL 70 - HN LYS+ 121 10.22 +/- 0.45 0.500% * 0.6707% (0.55 0.02 0.02) = 0.004% HB3 LEU 63 - HN LYS+ 121 9.47 +/- 0.86 0.971% * 0.1506% (0.12 0.02 0.02) = 0.002% QG1 VAL 18 - HN LYS+ 121 13.84 +/- 0.30 0.079% * 0.5528% (0.45 0.02 0.02) = 0.001% QD1 LEU 71 - HN LYS+ 121 17.19 +/- 0.71 0.022% * 0.8756% (0.72 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 1 structures by 0.01 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.12, residual support = 48.8: HB ILE 119 - HN ALA 120 2.56 +/- 0.10 99.984% * 97.5204% (0.90 5.12 48.85) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 12.24 +/- 0.32 0.009% * 0.1198% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.96 +/- 0.46 0.003% * 0.3243% (0.77 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 16.39 +/- 0.39 0.002% * 0.1741% (0.41 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 17.83 +/- 0.75 0.001% * 0.2355% (0.56 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 21.17 +/- 0.29 0.000% * 0.2968% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 22.31 +/- 0.54 0.000% * 0.3874% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 23.25 +/- 0.41 0.000% * 0.3806% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.15 +/- 0.69 0.001% * 0.0968% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 24.10 +/- 0.39 0.000% * 0.3673% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 21.13 +/- 0.44 0.000% * 0.0968% (0.23 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.48, residual support = 12.2: O QB ALA 120 - HN ALA 120 1.97 +/- 0.02 99.845% * 95.4243% (0.49 3.48 12.24) = 99.999% kept HD2 LYS+ 121 - HN ALA 120 6.48 +/- 0.88 0.119% * 0.5490% (0.49 0.02 2.25) = 0.001% HG LEU 115 - HN ALA 120 7.84 +/- 0.33 0.026% * 0.5490% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 10.02 +/- 0.64 0.006% * 0.2065% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.59 +/- 1.21 0.003% * 0.1610% (0.14 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 15.61 +/- 0.60 0.000% * 0.7974% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 15.77 +/- 0.82 0.000% * 0.6329% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 20.62 +/- 0.39 0.000% * 0.9632% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 23.42 +/- 0.37 0.000% * 0.7168% (0.63 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.77, residual support = 48.8: QG2 ILE 119 - HN ALA 120 3.26 +/- 0.25 99.642% * 96.6958% (0.49 5.77 48.85) = 99.998% kept QD1 LEU 67 - HN ALA 120 9.04 +/- 0.99 0.257% * 0.5102% (0.74 0.02 0.02) = 0.001% QG2 ILE 103 - HN ALA 120 12.21 +/- 0.43 0.041% * 0.5714% (0.83 0.02 0.02) = 0.000% QD2 LEU 40 - HN ALA 120 12.23 +/- 0.56 0.043% * 0.4869% (0.71 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 15.19 +/- 0.62 0.011% * 0.4626% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 17.72 +/- 0.39 0.004% * 0.5322% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 21.53 +/- 0.85 0.001% * 0.6149% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 22.73 +/- 0.52 0.001% * 0.1261% (0.18 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.96, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 3.0, residual support = 16.1: O QB SER 117 - HN SER 117 2.18 +/- 0.12 99.929% * 84.2738% (0.25 3.00 16.06) = 99.998% kept HA ALA 120 - HN SER 117 7.91 +/- 0.11 0.047% * 2.1321% (0.95 0.02 5.07) = 0.001% HA LYS+ 121 - HN SER 117 8.97 +/- 0.26 0.022% * 1.2760% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN SER 117 14.90 +/- 0.43 0.001% * 1.4580% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 18.29 +/- 0.38 0.000% * 2.0806% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.28 +/- 0.54 0.000% * 2.1751% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.76 +/- 0.53 0.000% * 0.7688% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 23.11 +/- 0.48 0.000% * 2.1751% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 20.69 +/- 0.40 0.000% * 1.0971% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 23.27 +/- 0.33 0.000% * 1.7225% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 21.54 +/- 0.56 0.000% * 0.3947% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 28.90 +/- 0.43 0.000% * 0.4460% (0.20 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.52, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.372, support = 5.18, residual support = 28.9: HG3 GLN 116 - HN SER 117 4.77 +/- 0.65 39.601% * 69.1379% (0.49 5.06 28.94) = 60.401% kept HG2 GLN 116 - HN SER 117 4.42 +/- 0.50 60.125% * 29.8540% (0.20 5.37 28.94) = 39.599% kept HB3 PHE 95 - HN SER 117 11.25 +/- 0.51 0.267% * 0.1400% (0.25 0.02 0.02) = 0.001% HB3 TRP 87 - HN SER 117 20.60 +/- 0.40 0.007% * 0.3179% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 33.68 +/- 0.56 0.000% * 0.5503% (0.98 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 2 structures by 0.02 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.93, residual support = 28.9: HB2 GLN 116 - HN SER 117 2.69 +/- 0.24 99.985% * 98.7821% (0.97 4.93 28.94) = 100.000% kept HB3 PHE 97 - HN SER 117 13.22 +/- 0.37 0.009% * 0.4154% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 14.39 +/- 0.25 0.005% * 0.3017% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 22.79 +/- 0.88 0.000% * 0.3726% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 26.04 +/- 0.41 0.000% * 0.1282% (0.31 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.1, residual support = 112.1: HG2 GLN 116 - HN GLN 116 2.39 +/- 0.40 99.971% * 99.4114% (0.73 7.10 112.10) = 100.000% kept HB3 PHE 95 - HN GLN 116 10.32 +/- 0.38 0.029% * 0.3087% (0.80 0.02 0.02) = 0.000% HG2 GLU- 25 - HN GLN 116 32.91 +/- 0.57 0.000% * 0.2799% (0.73 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.99, residual support = 112.1: O HB2 GLN 116 - HN GLN 116 2.36 +/- 0.11 99.991% * 99.0775% (0.98 6.99 112.10) = 100.000% kept HB2 PRO 58 - HN GLN 116 11.87 +/- 0.27 0.006% * 0.1297% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 13.91 +/- 0.28 0.002% * 0.2594% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 23.99 +/- 0.83 0.000% * 0.2892% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 24.69 +/- 0.35 0.000% * 0.1638% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 27.40 +/- 0.67 0.000% * 0.0804% (0.28 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.99, 8.17, 116.99 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 7.61, residual support = 94.8: HB2 LEU 115 - HN GLN 116 3.31 +/- 0.30 89.398% * 98.5052% (0.80 7.61 94.81) = 99.977% kept QB GLU- 114 - HN GLN 116 5.03 +/- 0.25 8.454% * 0.2222% (0.69 0.02 0.02) = 0.021% HB2 LYS+ 111 - HN GLN 116 6.40 +/- 0.34 2.053% * 0.0499% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN GLN 116 10.99 +/- 0.30 0.073% * 0.2701% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN GLN 116 15.47 +/- 0.84 0.010% * 0.1330% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 19.60 +/- 0.38 0.002% * 0.2701% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 21.57 +/- 0.42 0.001% * 0.2472% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 17.45 +/- 0.42 0.005% * 0.0640% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 20.98 +/- 0.46 0.002% * 0.0640% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.01 +/- 0.61 0.002% * 0.0640% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 32.02 +/- 0.54 0.000% * 0.1103% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.772, support = 8.68, residual support = 94.8: HG LEU 115 - HN GLN 116 2.49 +/- 1.02 84.817% * 43.4140% (0.73 8.75 94.81) = 81.812% kept HB3 LEU 115 - HN GLN 116 4.00 +/- 0.09 14.644% * 55.8969% (0.98 8.35 94.81) = 18.187% kept QB ALA 120 - HN GLN 116 6.98 +/- 0.13 0.499% * 0.0992% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLN 116 11.56 +/- 0.35 0.023% * 0.0513% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 14.57 +/- 1.25 0.006% * 0.1366% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 17.16 +/- 0.49 0.003% * 0.1339% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.33 +/- 0.64 0.005% * 0.0304% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 18.49 +/- 0.55 0.002% * 0.0665% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 20.32 +/- 1.07 0.001% * 0.0773% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.53 +/- 1.53 0.000% * 0.0938% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 94.8: QD1 LEU 115 - HN GLN 116 3.43 +/- 0.71 99.992% * 99.6304% (0.49 7.61 94.81) = 100.000% kept QG1 VAL 75 - HN GLN 116 17.74 +/- 1.10 0.008% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 94.8: QD2 LEU 115 - HN GLN 116 2.55 +/- 0.11 99.594% * 98.5889% (0.57 10.00 94.81) = 99.999% kept QD1 LEU 63 - HN GLN 116 7.16 +/- 0.32 0.218% * 0.3124% (0.90 0.02 0.02) = 0.001% QD2 LEU 63 - HN GLN 116 7.62 +/- 0.73 0.180% * 0.2910% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - HN GLN 116 13.99 +/- 0.49 0.004% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 17.77 +/- 0.73 0.001% * 0.3124% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 17.20 +/- 0.47 0.001% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 16.08 +/- 0.58 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.82 +/- 0.63 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 22.25 +/- 0.47 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.03, 8.17, 116.99 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 1.5, residual support = 14.8: QD1 ILE 119 - HN GLN 116 4.75 +/- 0.13 74.454% * 95.8797% (0.73 1.50 14.84) = 99.749% kept HG3 LYS+ 112 - HN GLN 116 5.81 +/- 0.58 24.563% * 0.6608% (0.38 0.02 0.02) = 0.227% QG2 VAL 108 - HN GLN 116 10.04 +/- 0.51 0.895% * 1.7605% (1.00 0.02 0.02) = 0.022% HB2 LEU 104 - HN GLN 116 14.69 +/- 0.43 0.088% * 1.6990% (0.97 0.02 0.02) = 0.002% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.18: HA LYS+ 112 - HN LEU 115 3.10 +/- 0.24 99.970% * 94.6610% (0.90 0.75 2.18) = 99.999% kept HB2 HIS 122 - HN LEU 115 12.86 +/- 0.20 0.022% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 15.21 +/- 0.53 0.008% * 2.5243% (0.90 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 628 (2.34, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.218, support = 0.0196, residual support = 92.9: HB2 GLN 116 - HN LEU 115 4.83 +/- 0.15 99.115% * 8.0423% (0.22 0.02 94.81) = 97.939% kept HB2 PRO 58 - HN LEU 115 12.72 +/- 0.30 0.302% * 28.9252% (0.80 0.02 0.02) = 1.074% HG2 PRO 52 - HN LEU 115 13.21 +/- 0.44 0.246% * 16.1952% (0.45 0.02 0.02) = 0.489% HB3 PHE 97 - HN LEU 115 12.63 +/- 0.32 0.319% * 12.3219% (0.34 0.02 0.02) = 0.482% HB2 GLU- 100 - HN LEU 115 22.89 +/- 0.86 0.009% * 5.5736% (0.15 0.02 0.02) = 0.006% HB2 GLU- 79 - HN LEU 115 23.14 +/- 0.38 0.008% * 5.5736% (0.15 0.02 0.02) = 0.006% HG3 GLU- 25 - HN LEU 115 31.77 +/- 0.59 0.001% * 23.3683% (0.65 0.02 0.02) = 0.004% Distance limit 4.48 A violated in 17 structures by 0.35 A, eliminated. Peak unassigned. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.789, support = 6.93, residual support = 206.0: O HB2 LEU 115 - HN LEU 115 2.07 +/- 0.11 83.277% * 61.6157% (0.80 7.14 227.72) = 89.734% kept QB GLU- 114 - HN LEU 115 2.90 +/- 0.43 15.637% * 37.5366% (0.69 5.07 16.35) = 10.265% kept HB2 LYS+ 111 - HN LEU 115 4.39 +/- 0.32 1.081% * 0.0332% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN LEU 115 11.70 +/- 0.34 0.003% * 0.1800% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.29 +/- 0.79 0.001% * 0.0886% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.15 +/- 0.42 0.000% * 0.1800% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.19 +/- 0.45 0.000% * 0.1646% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 16.60 +/- 0.50 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 20.44 +/- 0.52 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 20.74 +/- 0.62 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 29.90 +/- 0.57 0.000% * 0.0735% (0.34 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.878, support = 7.32, residual support = 227.7: O HB3 LEU 115 - HN LEU 115 3.26 +/- 0.27 52.836% * 56.5324% (0.98 7.26 227.72) = 59.849% kept HG LEU 115 - HN LEU 115 3.44 +/- 0.48 46.965% * 42.6663% (0.73 7.40 227.72) = 40.150% kept QB ALA 120 - HN LEU 115 8.51 +/- 0.08 0.162% * 0.1154% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 14.65 +/- 1.19 0.007% * 0.1589% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 12.53 +/- 0.38 0.017% * 0.0596% (0.38 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 16.26 +/- 0.52 0.003% * 0.1557% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 15.20 +/- 0.76 0.005% * 0.0354% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.77 +/- 0.56 0.002% * 0.0773% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.62 +/- 1.04 0.002% * 0.0899% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.16 +/- 1.52 0.001% * 0.1091% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 0.749, residual support = 2.27: QG2 VAL 107 - HN LEU 115 3.29 +/- 0.22 96.651% * 84.9928% (0.53 0.75 2.28) = 99.918% kept HG13 ILE 119 - HN LEU 115 6.58 +/- 0.53 1.760% * 3.1282% (0.73 0.02 13.31) = 0.067% HD3 LYS+ 112 - HN LEU 115 6.83 +/- 0.69 1.516% * 0.6647% (0.15 0.02 2.18) = 0.012% HG2 LYS+ 121 - HN LEU 115 11.50 +/- 0.43 0.057% * 3.2922% (0.76 0.02 0.02) = 0.002% QB ALA 20 - HN LEU 115 18.38 +/- 0.37 0.003% * 4.2983% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.78 +/- 0.58 0.013% * 0.6647% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.53 +/- 0.56 0.001% * 2.9591% (0.69 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 8.45, residual support = 227.7: QD2 LEU 115 - HN LEU 115 3.99 +/- 0.05 95.002% * 98.7396% (0.65 8.45 227.72) = 99.994% kept QD1 LEU 63 - HN LEU 115 6.67 +/- 0.44 4.724% * 0.1115% (0.31 0.02 0.02) = 0.006% QD1 LEU 104 - HN LEU 115 13.44 +/- 0.45 0.067% * 0.3241% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 11.48 +/- 0.23 0.169% * 0.1233% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 19.39 +/- 1.06 0.008% * 0.3418% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.30 +/- 0.76 0.022% * 0.1115% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 18.90 +/- 0.66 0.009% * 0.2482% (0.69 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 633 (0.45, 8.40, 122.87 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 7.16, residual support = 227.7: QD1 LEU 115 - HN LEU 115 3.58 +/- 0.59 99.979% * 99.6710% (0.80 7.16 227.72) = 100.000% kept QG1 VAL 75 - HN LEU 115 15.75 +/- 1.08 0.021% * 0.3290% (0.95 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 634 (1.84, 8.62, 122.05 ppm): 14 chemical-shift based assignments, quality = 0.567, support = 6.79, residual support = 138.4: O HB ILE 103 - HN ILE 103 2.15 +/- 0.06 89.867% * 38.4724% (0.53 6.76 138.37) = 85.092% kept HG12 ILE 103 - HN ILE 103 3.16 +/- 0.28 10.050% * 60.2682% (0.80 6.96 138.37) = 14.908% kept QB LYS+ 106 - HN ILE 103 7.41 +/- 0.35 0.057% * 0.0428% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 8.88 +/- 0.19 0.018% * 0.0970% (0.45 0.02 5.24) = 0.000% HB VAL 41 - HN ILE 103 10.90 +/- 0.85 0.006% * 0.1400% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 103 15.76 +/- 0.38 0.001% * 0.0738% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 17.50 +/- 0.43 0.000% * 0.0970% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 20.79 +/- 0.51 0.000% * 0.2121% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 17.31 +/- 0.72 0.000% * 0.0602% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 21.36 +/- 0.77 0.000% * 0.1225% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 23.96 +/- 0.38 0.000% * 0.2121% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 19.83 +/- 0.44 0.000% * 0.0482% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.02 +/- 0.27 0.000% * 0.0482% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 28.99 +/- 0.32 0.000% * 0.1053% (0.49 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 635 (1.15, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.25, residual support = 138.4: HG13 ILE 103 - HN ILE 103 3.94 +/- 0.38 99.661% * 98.5496% (0.65 6.25 138.37) = 99.999% kept QG2 VAL 107 - HN ILE 103 12.40 +/- 0.16 0.115% * 0.4830% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 103 12.92 +/- 0.68 0.096% * 0.4703% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 12.44 +/- 0.75 0.111% * 0.0853% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.79 +/- 0.35 0.007% * 0.3153% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 18.29 +/- 0.50 0.011% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.73, support = 6.02, residual support = 138.4: QG2 ILE 103 - HN ILE 103 3.57 +/- 0.05 29.531% * 70.6182% (1.00 6.33 138.37) = 51.137% kept QD1 ILE 103 - HN ILE 103 2.96 +/- 0.71 70.041% * 28.4488% (0.45 5.69 138.37) = 48.860% kept QD2 LEU 40 - HN ILE 103 7.33 +/- 0.34 0.396% * 0.2154% (0.97 0.02 0.02) = 0.002% QD1 LEU 67 - HN ILE 103 11.96 +/- 0.78 0.022% * 0.2187% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 15.33 +/- 0.21 0.005% * 0.1263% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 16.48 +/- 0.50 0.003% * 0.0917% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 16.79 +/- 0.31 0.003% * 0.0620% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 20.84 +/- 0.56 0.001% * 0.2187% (0.98 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 637 (1.55, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 7.44, residual support = 220.1: HG LEU 104 - HN LEU 104 2.67 +/- 0.15 99.376% * 97.6230% (0.45 7.44 220.09) = 99.998% kept HG2 LYS+ 106 - HN LEU 104 6.53 +/- 0.50 0.551% * 0.4018% (0.69 0.02 0.02) = 0.002% HB3 LYS+ 121 - HN LEU 104 9.21 +/- 0.54 0.067% * 0.2623% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 15.56 +/- 1.19 0.003% * 0.5798% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 15.78 +/- 0.65 0.002% * 0.3312% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.98 +/- 0.37 0.001% * 0.3548% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 20.41 +/- 0.45 0.001% * 0.4471% (0.76 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.27, support = 7.09, residual support = 148.0: O HB2 LEU 104 - HN LEU 104 2.45 +/- 0.10 65.879% * 41.4673% (0.22 7.39 220.09) = 60.026% kept QG2 ILE 103 - HN LEU 104 2.83 +/- 0.33 31.800% * 57.1903% (0.34 6.65 39.81) = 39.961% kept QD2 LEU 40 - HN LEU 104 4.41 +/- 0.42 2.270% * 0.2454% (0.49 0.02 0.02) = 0.012% QD1 LEU 67 - HN LEU 104 8.35 +/- 0.95 0.047% * 0.2261% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 13.33 +/- 0.96 0.003% * 0.2454% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.59 +/- 0.44 0.001% * 0.4998% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.49 +/- 0.66 0.000% * 0.1257% (0.25 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 639 (0.72, 9.38, 128.74 ppm): 5 chemical-shift based assignments, quality = 0.762, support = 7.65, residual support = 209.5: QD2 LEU 104 - HN LEU 104 2.86 +/- 0.34 90.854% * 66.4467% (0.80 8.04 220.09) = 95.203% kept QD1 LEU 98 - HN LEU 104 4.41 +/- 0.32 9.133% * 33.3100% (0.69 4.70 4.46) = 4.797% QD1 ILE 19 - HN LEU 104 15.28 +/- 0.42 0.005% * 0.1336% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 14.75 +/- 0.29 0.006% * 0.0460% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.80 +/- 0.53 0.003% * 0.0637% (0.31 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 640 (3.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 7.34, residual support = 57.3: HB2 PHE 97 - HN ASP- 105 1.86 +/- 0.05 99.722% * 98.7978% (0.69 7.34 57.32) = 100.000% kept QE LYS+ 106 - HN ASP- 105 6.22 +/- 1.06 0.239% * 0.0978% (0.25 0.02 19.04) = 0.000% QE LYS+ 99 - HN ASP- 105 7.67 +/- 0.73 0.026% * 0.3517% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.69 +/- 0.76 0.012% * 0.1612% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 15.90 +/- 0.60 0.000% * 0.2537% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 17.20 +/- 0.60 0.000% * 0.2848% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 14.75 +/- 1.17 0.000% * 0.0531% (0.14 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 641 (2.37, 7.80, 116.22 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 57.3: HB3 PHE 97 - HN ASP- 105 2.62 +/- 0.26 99.968% * 98.6007% (0.90 5.14 57.32) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 10.97 +/- 1.04 0.027% * 0.4276% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.90 +/- 0.42 0.003% * 0.4191% (0.98 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 17.78 +/- 0.65 0.001% * 0.1189% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 21.64 +/- 0.38 0.000% * 0.2421% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 20.61 +/- 0.39 0.000% * 0.1917% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.52, residual support = 39.9: O HB2 ASP- 105 - HN ASP- 105 3.78 +/- 0.14 99.651% * 97.3682% (0.80 4.52 39.91) = 99.999% kept HG2 GLU- 100 - HN ASP- 105 11.92 +/- 0.27 0.104% * 0.2617% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 105 12.83 +/- 0.60 0.066% * 0.3693% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 12.91 +/- 0.30 0.064% * 0.1495% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 16.40 +/- 0.81 0.016% * 0.5377% (1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 13.20 +/- 0.44 0.057% * 0.1064% (0.20 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 16.50 +/- 0.53 0.015% * 0.1834% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 20.90 +/- 0.59 0.004% * 0.5270% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 16.45 +/- 1.17 0.016% * 0.0728% (0.14 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.16 +/- 0.48 0.003% * 0.3044% (0.57 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 20.63 +/- 1.07 0.004% * 0.1197% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 643 (1.87, 7.80, 116.22 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 4.39, residual support = 39.9: O HB3 ASP- 105 - HN ASP- 105 2.78 +/- 0.17 94.965% * 95.1709% (0.76 4.39 39.91) = 99.974% kept QB LYS+ 106 - HN ASP- 105 5.25 +/- 0.27 2.426% * 0.5560% (0.98 0.02 19.04) = 0.015% HB ILE 103 - HN ASP- 105 5.25 +/- 0.38 2.590% * 0.3896% (0.69 0.02 5.24) = 0.011% HB3 LYS+ 38 - HN ASP- 105 14.96 +/- 0.82 0.005% * 0.4119% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 16.10 +/- 0.32 0.003% * 0.4920% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 16.75 +/- 0.63 0.002% * 0.5236% (0.92 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 16.45 +/- 0.21 0.002% * 0.4920% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 15.65 +/- 0.40 0.003% * 0.2984% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 17.39 +/- 0.85 0.002% * 0.3669% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 20.17 +/- 0.32 0.001% * 0.5474% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.60 +/- 0.49 0.002% * 0.2129% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 19.36 +/- 0.35 0.001% * 0.1263% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 24.57 +/- 0.20 0.000% * 0.4119% (0.73 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 644 (1.55, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.503, support = 6.02, residual support = 34.2: HG LEU 104 - HN ASP- 105 4.40 +/- 0.16 72.637% * 51.8452% (0.45 6.65 38.69) = 77.027% kept HG2 LYS+ 106 - HN ASP- 105 5.35 +/- 0.38 23.896% * 46.9798% (0.69 3.93 19.04) = 22.962% kept HB3 LYS+ 121 - HN ASP- 105 7.56 +/- 0.58 3.324% * 0.1560% (0.45 0.02 0.02) = 0.011% HB3 LYS+ 111 - HN ASP- 105 13.56 +/- 0.68 0.089% * 0.1970% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 16.83 +/- 1.13 0.026% * 0.3449% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 17.15 +/- 0.26 0.021% * 0.2111% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 20.03 +/- 0.49 0.008% * 0.2659% (0.76 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.282, support = 4.74, residual support = 22.0: HB2 LEU 104 - HN ASP- 105 2.72 +/- 0.30 40.136% * 58.3753% (0.22 6.56 38.69) = 50.146% kept QG2 ILE 103 - HN ASP- 105 2.50 +/- 0.36 58.965% * 39.4979% (0.34 2.90 5.24) = 49.847% kept QD2 LEU 40 - HN ASP- 105 5.11 +/- 0.42 0.828% * 0.3888% (0.49 0.02 0.02) = 0.007% QD1 LEU 67 - HN ASP- 105 7.84 +/- 1.02 0.064% * 0.3582% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 11.72 +/- 0.95 0.006% * 0.3888% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 15.37 +/- 0.47 0.001% * 0.7918% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.84 +/- 0.59 0.000% * 0.1992% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.63, residual support = 19.0: HB2 ASP- 105 - HN LYS+ 106 2.60 +/- 0.06 99.897% * 97.7081% (0.98 3.63 19.04) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.58 +/- 0.22 0.078% * 0.1696% (0.31 0.02 2.24) = 0.000% HG12 ILE 119 - HN LYS+ 106 11.12 +/- 0.24 0.016% * 0.2259% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 14.84 +/- 0.93 0.003% * 0.4928% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.22 +/- 0.25 0.002% * 0.4199% (0.76 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 14.60 +/- 0.73 0.003% * 0.0848% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 21.11 +/- 0.37 0.000% * 0.4590% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 23.69 +/- 0.54 0.000% * 0.4400% (0.80 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 647 (1.87, 8.97, 118.18 ppm): 13 chemical-shift based assignments, quality = 0.962, support = 5.05, residual support = 121.4: O QB LYS+ 106 - HN LYS+ 106 2.77 +/- 0.20 84.944% * 63.5398% (0.98 5.19 131.01) = 91.380% kept HB3 ASP- 105 - HN LYS+ 106 3.78 +/- 0.19 14.722% * 34.5783% (0.76 3.62 19.04) = 8.619% kept HB ILE 103 - HN LYS+ 106 7.14 +/- 0.26 0.317% * 0.1716% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 14.21 +/- 0.21 0.005% * 0.2167% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 14.43 +/- 0.62 0.005% * 0.2306% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 15.73 +/- 0.39 0.003% * 0.0938% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.32 +/- 0.28 0.001% * 0.2167% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 19.76 +/- 0.31 0.001% * 0.2411% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 19.32 +/- 0.83 0.001% * 0.1814% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.45 +/- 0.36 0.001% * 0.1314% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 20.05 +/- 0.70 0.001% * 0.1616% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 18.20 +/- 0.28 0.001% * 0.0556% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 22.68 +/- 0.24 0.000% * 0.1814% (0.73 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 2.18, residual support = 2.18: QG2 THR 118 - HN LYS+ 106 4.65 +/- 0.04 100.000% *100.0000% (0.53 2.18 2.18) = 100.000% kept Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 43.9: HB2 PHE 95 - HN VAL 107 4.07 +/- 0.25 100.000% *100.0000% (1.00 2.31 43.94) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.41, 9.57, 125.50 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 53.5: O HB VAL 107 - HN VAL 107 2.59 +/- 0.10 99.959% * 98.4307% (0.99 3.33 53.50) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.03 +/- 0.30 0.031% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 12.37 +/- 0.46 0.009% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 20.07 +/- 0.80 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 18.63 +/- 0.26 0.001% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 23.54 +/- 0.70 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.29, residual support = 19.9: QB LYS+ 106 - HN VAL 107 3.26 +/- 0.14 96.480% * 94.4692% (0.53 4.29 19.92) = 99.991% kept HB3 ASP- 105 - HN VAL 107 5.92 +/- 0.35 3.052% * 0.2089% (0.25 0.02 0.02) = 0.007% HB ILE 103 - HN VAL 107 8.72 +/- 0.31 0.275% * 0.1658% (0.20 0.02 0.02) = 0.000% HB ILE 56 - HN VAL 107 11.38 +/- 0.20 0.055% * 0.7734% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN VAL 107 11.55 +/- 0.38 0.051% * 0.7514% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 11.22 +/- 0.48 0.061% * 0.3444% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.49 +/- 0.27 0.006% * 0.8212% (0.98 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 16.76 +/- 0.26 0.005% * 0.6084% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 16.41 +/- 0.28 0.006% * 0.4078% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.49 +/- 0.69 0.002% * 0.8304% (0.99 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.39 +/- 0.21 0.003% * 0.2858% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 19.20 +/- 0.23 0.002% * 0.1865% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 20.52 +/- 0.57 0.002% * 0.1467% (0.18 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.12, 9.57, 125.50 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.52, residual support = 53.5: QG1 VAL 107 - HN VAL 107 3.02 +/- 0.11 99.904% * 89.8523% (0.20 3.52 53.50) = 99.998% kept HG13 ILE 119 - HN VAL 107 11.25 +/- 0.54 0.040% * 2.5540% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN VAL 107 11.55 +/- 0.49 0.034% * 0.6425% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 14.10 +/- 0.81 0.011% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.53 +/- 0.51 0.004% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 16.20 +/- 0.27 0.004% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 16.92 +/- 1.14 0.004% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.05, 9.14, 128.89 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.76, residual support = 60.5: O HB VAL 108 - HN VAL 108 2.41 +/- 0.09 99.940% * 96.9662% (0.95 3.76 60.49) = 100.000% kept HB2 PRO 93 - HN VAL 108 8.96 +/- 0.28 0.040% * 0.5156% (0.95 0.02 0.02) = 0.000% HB ILE 119 - HN VAL 108 12.70 +/- 0.35 0.005% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 11.03 +/- 0.31 0.011% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.43 +/- 0.37 0.001% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 14.87 +/- 0.34 0.002% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 20.25 +/- 0.32 0.000% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 20.59 +/- 0.21 0.000% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 22.30 +/- 0.35 0.000% * 0.3744% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 23.46 +/- 0.51 0.000% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 27.60 +/- 1.25 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 34.98 +/- 2.19 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 9.35: QG2 VAL 107 - HN VAL 108 2.24 +/- 0.28 99.981% * 91.5329% (0.28 2.97 9.35) = 100.000% kept HG13 ILE 119 - HN VAL 108 11.59 +/- 0.63 0.006% * 2.1002% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 11.44 +/- 0.74 0.009% * 0.7573% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN VAL 108 13.36 +/- 0.41 0.003% * 1.0807% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.94 +/- 0.31 0.000% * 1.9258% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 20.57 +/- 0.49 0.000% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 19.01 +/- 1.17 0.000% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.07, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.246, support = 0.0197, residual support = 9.23: QG1 VAL 107 - HN VAL 108 3.90 +/- 0.12 99.528% * 8.8393% (0.25 0.02 9.35) = 98.709% kept HG3 LYS+ 112 - HN VAL 108 10.12 +/- 0.89 0.367% * 21.5009% (0.61 0.02 0.02) = 0.886% HG LEU 63 - HN VAL 108 12.54 +/- 0.62 0.096% * 34.2108% (0.97 0.02 0.02) = 0.367% QG2 VAL 24 - HN VAL 108 18.39 +/- 0.63 0.009% * 35.4490% (1.00 0.02 0.02) = 0.038% Distance limit 3.65 A violated in 19 structures by 0.25 A, eliminated. Peak unassigned. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.64, residual support = 27.3: O HA VAL 75 - HN ASP- 76 2.22 +/- 0.05 99.999% * 98.7017% (0.69 4.64 27.33) = 100.000% kept HA ALA 61 - HN ASP- 76 15.95 +/- 0.69 0.001% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 18.19 +/- 0.37 0.000% * 0.5716% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.82 +/- 0.45 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 36.0: O HB2 ASP- 76 - HN ASP- 76 2.29 +/- 0.35 99.715% * 98.7686% (1.00 3.70 35.97) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.95 +/- 0.45 0.278% * 0.3878% (0.73 0.02 3.27) = 0.001% HB2 ASN 28 - HN ASP- 76 12.84 +/- 0.46 0.005% * 0.0824% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 15.42 +/- 1.34 0.002% * 0.1189% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.38 +/- 0.45 0.000% * 0.5234% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 22.28 +/- 0.50 0.000% * 0.1189% (0.22 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.75, residual support = 36.0: O HB3 ASP- 76 - HN ASP- 76 3.04 +/- 0.24 99.476% * 89.7525% (0.28 3.75 35.97) = 99.994% kept HG3 MET 92 - HN ASP- 76 9.02 +/- 0.79 0.176% * 1.4919% (0.87 0.02 0.02) = 0.003% HB2 ASP- 44 - HN ASP- 76 8.32 +/- 0.41 0.264% * 0.7711% (0.45 0.02 0.02) = 0.002% HB2 GLU- 29 - HN ASP- 76 12.62 +/- 0.48 0.021% * 1.6270% (0.95 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 11.67 +/- 0.20 0.035% * 0.9738% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 76 13.06 +/- 0.30 0.017% * 1.1126% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.78 +/- 1.29 0.004% * 0.8372% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 17.39 +/- 1.05 0.003% * 0.5867% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.64 +/- 0.36 0.001% * 0.8372% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 22.30 +/- 0.53 0.001% * 1.6270% (0.95 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.78 +/- 1.02 0.001% * 0.3829% (0.22 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 27.3: QG1 VAL 75 - HN ASP- 76 3.00 +/- 0.54 99.993% * 99.7156% (0.69 4.97 27.33) = 100.000% kept QD1 LEU 115 - HN ASP- 76 16.37 +/- 0.44 0.007% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 27.3: QG2 VAL 75 - HN ASP- 76 3.87 +/- 0.15 99.924% * 99.6073% (0.98 4.64 27.33) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.95 +/- 0.49 0.076% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 9.35: O HA2 GLY 109 - HN GLY 109 2.73 +/- 0.11 99.946% * 94.2636% (0.43 2.20 9.35) = 99.999% kept HA ALA 84 - HN GLY 109 10.59 +/- 0.25 0.031% * 1.1543% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 13.24 +/- 0.36 0.008% * 1.3102% (0.65 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 14.06 +/- 0.37 0.006% * 1.3943% (0.70 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 15.13 +/- 0.27 0.004% * 1.4577% (0.73 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 13.95 +/- 0.32 0.006% * 0.4200% (0.21 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.22, 8.60, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 0.0197, residual support = 0.0197: HG3 LYS+ 111 - HN GLY 109 6.21 +/- 0.51 82.638% * 20.3763% (0.70 0.02 0.02) = 84.043% kept HG12 ILE 89 - HN GLY 109 8.45 +/- 0.25 13.704% * 21.3024% (0.73 0.02 0.02) = 14.571% kept HG2 LYS+ 74 - HN GLY 109 12.97 +/- 0.69 1.143% * 13.3882% (0.46 0.02 0.02) = 0.764% HD2 LYS+ 112 - HN GLY 109 11.89 +/- 1.31 2.233% * 4.3683% (0.15 0.02 0.02) = 0.487% HG3 LYS+ 99 - HN GLY 109 20.64 +/- 0.38 0.065% * 12.4970% (0.43 0.02 0.02) = 0.041% HG LEU 71 - HN GLY 109 21.18 +/- 0.77 0.056% * 14.2794% (0.49 0.02 0.02) = 0.040% HG13 ILE 19 - HN GLY 109 19.95 +/- 0.48 0.083% * 8.2844% (0.28 0.02 0.02) = 0.034% HB3 LEU 71 - HN GLY 109 20.28 +/- 0.73 0.077% * 5.5041% (0.19 0.02 0.02) = 0.021% Distance limit 4.80 A violated in 19 structures by 1.24 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.09, residual support = 7.4: QG1 VAL 108 - HN GLY 109 2.78 +/- 0.37 99.980% * 98.9381% (0.65 3.09 7.40) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.27 +/- 0.36 0.007% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.03 +/- 0.33 0.009% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 15.78 +/- 0.57 0.004% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 2.2, residual support = 6.47: O HA2 GLY 109 - HN ALA 110 2.69 +/- 0.17 99.963% * 94.2643% (0.57 2.20 6.47) = 100.000% kept HB2 TRP 49 - HN ALA 110 11.57 +/- 0.40 0.016% * 1.3941% (0.92 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 13.70 +/- 0.51 0.007% * 1.1542% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 110 14.24 +/- 0.38 0.005% * 1.3100% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 14.95 +/- 0.36 0.004% * 1.4575% (0.97 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 15.04 +/- 0.57 0.004% * 0.4199% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.272, support = 0.703, residual support = 6.26: HG2 PRO 93 - HN ALA 110 3.88 +/- 0.22 62.619% * 54.6666% (0.22 0.75 6.70) = 93.497% kept HB3 PRO 52 - HN ALA 110 4.33 +/- 0.51 36.943% * 6.4182% (0.98 0.02 0.02) = 6.476% kept HG2 ARG+ 54 - HN ALA 110 10.87 +/- 0.33 0.126% * 3.1872% (0.49 0.02 0.02) = 0.011% HB3 GLN 90 - HN ALA 110 10.94 +/- 0.45 0.125% * 1.8205% (0.28 0.02 0.02) = 0.006% QB LYS+ 106 - HN ALA 110 11.11 +/- 0.40 0.115% * 1.2958% (0.20 0.02 0.02) = 0.004% HB3 ASP- 105 - HN ALA 110 14.32 +/- 0.59 0.025% * 2.9356% (0.45 0.02 0.02) = 0.002% HG12 ILE 103 - HN ALA 110 17.45 +/- 0.83 0.008% * 5.2431% (0.80 0.02 0.02) = 0.001% QB LYS+ 66 - HN ALA 110 16.67 +/- 0.49 0.010% * 2.9356% (0.45 0.02 0.02) = 0.001% QB LYS+ 81 - HN ALA 110 15.43 +/- 0.45 0.016% * 1.4578% (0.22 0.02 0.02) = 0.001% HB ILE 103 - HN ALA 110 18.07 +/- 0.57 0.006% * 3.4450% (0.53 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 20.22 +/- 0.56 0.003% * 6.4182% (0.98 0.02 0.02) = 0.001% HB VAL 41 - HN ALA 110 19.87 +/- 1.18 0.004% * 4.2358% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 24.74 +/- 0.63 0.001% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 23.13 +/- 0.60 0.001% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.12, residual support = 9.55: O QB ALA 110 - HN ALA 110 2.09 +/- 0.14 99.967% * 90.9389% (0.69 2.12 9.55) = 100.000% kept HB3 LEU 115 - HN ALA 110 8.57 +/- 0.58 0.028% * 0.5137% (0.41 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 110 12.32 +/- 0.45 0.003% * 1.1206% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 16.90 +/- 0.40 0.000% * 1.2384% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 17.79 +/- 0.71 0.000% * 1.1206% (0.90 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 18.72 +/- 1.02 0.000% * 1.2247% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 17.63 +/- 1.08 0.000% * 0.9073% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.20 +/- 1.00 0.000% * 0.2782% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 19.62 +/- 0.99 0.000% * 0.5137% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 20.65 +/- 0.74 0.000% * 0.7578% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 18.92 +/- 1.01 0.000% * 0.3856% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 24.27 +/- 1.50 0.000% * 1.0005% (0.80 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 7.06, residual support = 313.5: O HB2 LYS+ 111 - HN LYS+ 111 3.46 +/- 0.29 76.486% * 98.2130% (1.00 7.06 313.63) = 99.954% kept QB GLU- 114 - HN LYS+ 111 4.53 +/- 0.86 23.445% * 0.1467% (0.53 0.02 4.08) = 0.046% HB ILE 119 - HN LYS+ 111 11.70 +/- 0.34 0.057% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 20.39 +/- 0.42 0.002% * 0.2734% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 21.71 +/- 0.67 0.001% * 0.2734% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 19.43 +/- 0.41 0.003% * 0.1250% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 22.81 +/- 0.74 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 21.13 +/- 0.37 0.002% * 0.1467% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.45 +/- 0.48 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 21.25 +/- 0.43 0.002% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 27.72 +/- 0.63 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.48 +/- 0.36 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.42, residual support = 313.6: O HB3 LYS+ 111 - HN LYS+ 111 2.36 +/- 0.28 99.986% * 98.0523% (0.92 5.42 313.63) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.47 +/- 0.47 0.004% * 0.3844% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 13.45 +/- 0.27 0.004% * 0.3517% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 14.04 +/- 1.52 0.003% * 0.1612% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.73 +/- 0.99 0.001% * 0.3140% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.71 +/- 0.45 0.001% * 0.3844% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 17.93 +/- 0.55 0.001% * 0.1338% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 19.73 +/- 0.42 0.000% * 0.1090% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 24.69 +/- 0.76 0.000% * 0.1090% (0.28 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.01 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.52, residual support = 313.6: HG3 LYS+ 111 - HN LYS+ 111 3.34 +/- 0.11 97.713% * 98.8162% (0.92 6.52 313.63) = 99.998% kept HD2 LYS+ 112 - HN LYS+ 111 6.98 +/- 1.31 2.239% * 0.0649% (0.20 0.02 27.26) = 0.002% HG12 ILE 89 - HN LYS+ 111 13.19 +/- 0.37 0.027% * 0.3167% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.52 +/- 0.91 0.016% * 0.1990% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.59 +/- 0.55 0.001% * 0.1858% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 22.22 +/- 0.90 0.001% * 0.2123% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 20.91 +/- 0.44 0.002% * 0.1232% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 21.28 +/- 0.61 0.002% * 0.0818% (0.25 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.01 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.31, residual support = 2.31: QD1 ILE 56 - HN LYS+ 111 3.68 +/- 0.22 99.931% * 97.6366% (0.76 2.31 2.31) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 14.59 +/- 0.79 0.029% * 1.0688% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.55 +/- 0.55 0.019% * 0.5391% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 15.61 +/- 0.36 0.018% * 0.3778% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 21.24 +/- 0.65 0.003% * 0.3778% (0.34 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.09, residual support = 238.6: O HA LYS+ 112 - HN LYS+ 112 2.79 +/- 0.03 99.994% * 99.5490% (0.87 6.09 238.61) = 100.000% kept HB THR 46 - HN LYS+ 112 15.27 +/- 0.48 0.004% * 0.1285% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 16.79 +/- 0.33 0.002% * 0.2285% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 26.51 +/- 0.77 0.000% * 0.0939% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 7.25, residual support = 27.3: HB2 LYS+ 111 - HN LYS+ 112 3.89 +/- 0.16 90.540% * 97.9072% (0.87 7.25 27.26) = 99.991% kept QB GLU- 114 - HN LYS+ 112 6.02 +/- 0.62 8.317% * 0.0865% (0.28 0.02 0.91) = 0.008% HB VAL 108 - HN LYS+ 112 9.06 +/- 0.83 0.745% * 0.0865% (0.28 0.02 0.02) = 0.001% HB ILE 119 - HN LYS+ 112 10.62 +/- 0.32 0.226% * 0.1515% (0.49 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 11.30 +/- 0.38 0.158% * 0.0693% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.12 +/- 0.44 0.003% * 0.2492% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 23.90 +/- 0.70 0.002% * 0.3112% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 23.39 +/- 0.57 0.002% * 0.2492% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 24.47 +/- 0.29 0.001% * 0.2492% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 24.61 +/- 0.36 0.001% * 0.1515% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.38 +/- 0.34 0.003% * 0.0693% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 23.26 +/- 0.35 0.002% * 0.0545% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 28.47 +/- 0.36 0.001% * 0.1762% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.52 +/- 0.59 0.000% * 0.1887% (0.61 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 1 structures by 0.01 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 6.09, residual support = 238.6: O HB2 LYS+ 112 - HN LYS+ 112 2.40 +/- 0.18 99.984% * 96.6905% (0.76 6.09 238.61) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 11.17 +/- 0.17 0.011% * 0.0641% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.55 +/- 0.44 0.001% * 0.2689% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.35 +/- 0.28 0.001% * 0.3838% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 15.56 +/- 1.37 0.002% * 0.1560% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 19.30 +/- 0.76 0.000% * 0.3838% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.21 +/- 0.31 0.000% * 0.2856% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.34 +/- 0.43 0.000% * 0.3606% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.65 +/- 0.31 0.000% * 0.1709% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.31 +/- 1.13 0.000% * 0.3472% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 23.20 +/- 0.84 0.000% * 0.1037% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 28.94 +/- 0.31 0.000% * 0.4012% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 29.08 +/- 1.34 0.000% * 0.3838% (0.92 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.713, support = 6.14, residual support = 238.6: O HB3 LYS+ 112 - HN LYS+ 112 3.51 +/- 0.04 43.908% * 59.9008% (0.90 5.59 238.61) = 55.249% kept HD2 LYS+ 112 - HN LYS+ 112 3.44 +/- 1.23 53.792% * 39.6015% (0.49 6.81 238.61) = 44.748% kept QG2 VAL 107 - HN LYS+ 112 5.83 +/- 0.29 2.226% * 0.0473% (0.20 0.02 0.02) = 0.002% QG2 THR 94 - HN LYS+ 112 10.24 +/- 0.34 0.070% * 0.2073% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 18.52 +/- 0.55 0.002% * 0.1449% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 24.07 +/- 0.54 0.000% * 0.0982% (0.41 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.63, residual support = 238.6: HG2 LYS+ 112 - HN LYS+ 112 3.37 +/- 0.60 99.870% * 98.2839% (0.34 6.63 238.61) = 99.999% kept QB ALA 47 - HN LYS+ 112 12.55 +/- 0.20 0.053% * 0.6960% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 12.61 +/- 0.23 0.052% * 0.5971% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 14.23 +/- 0.38 0.026% * 0.4231% (0.49 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 7.38: QD1 ILE 56 - HN LYS+ 112 4.09 +/- 0.06 99.903% * 96.8852% (0.76 1.74 7.38) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.75 +/- 0.69 0.032% * 1.4086% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 14.55 +/- 0.36 0.050% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 18.20 +/- 0.51 0.013% * 0.7104% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.05 +/- 0.62 0.002% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.41, residual support = 238.6: HG3 LYS+ 112 - HN LYS+ 112 2.80 +/- 0.35 99.870% * 99.2750% (0.87 6.41 238.61) = 100.000% kept QG2 VAL 108 - HN LYS+ 112 9.05 +/- 0.97 0.113% * 0.0551% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HN LYS+ 112 12.41 +/- 1.06 0.017% * 0.3499% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 23.12 +/- 0.70 0.000% * 0.3201% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.16, residual support = 15.6: O HA LYS+ 112 - HN ASP- 113 3.52 +/- 0.02 99.982% * 99.4683% (0.74 5.16 15.64) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.43 +/- 0.19 0.010% * 0.2694% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 17.16 +/- 0.45 0.008% * 0.1515% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 28.33 +/- 0.76 0.000% * 0.1108% (0.21 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.29, residual support = 13.9: O QB ASP- 113 - HN ASP- 113 2.08 +/- 0.10 100.000% *100.0000% (0.82 3.29 13.88) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.33, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.263, support = 2.62, residual support = 21.7: QG GLU- 114 - HN ASP- 113 4.25 +/- 0.35 99.680% * 92.9894% (0.26 2.62 21.71) = 99.995% kept HG2 PRO 52 - HN ASP- 113 12.70 +/- 0.38 0.161% * 1.7577% (0.65 0.02 0.02) = 0.003% HB2 PRO 58 - HN ASP- 113 13.88 +/- 0.35 0.094% * 1.1195% (0.41 0.02 0.02) = 0.001% HG2 MET 92 - HN ASP- 113 14.91 +/- 0.49 0.062% * 0.5735% (0.21 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ASP- 113 24.95 +/- 0.30 0.003% * 0.8632% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.66 +/- 0.59 0.000% * 2.1232% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.43 +/- 0.95 0.000% * 0.5735% (0.21 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.85, support = 3.27, residual support = 5.35: HB2 LYS+ 111 - HN ASP- 113 3.07 +/- 0.29 93.131% * 96.2262% (0.85 3.28 5.35) = 99.976% kept QB GLU- 114 - HN ASP- 113 4.98 +/- 0.40 6.773% * 0.3099% (0.45 0.02 21.71) = 0.023% HB ILE 119 - HN ASP- 113 9.88 +/- 0.26 0.093% * 0.1469% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 23.61 +/- 0.40 0.000% * 0.5773% (0.84 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 24.11 +/- 0.59 0.000% * 0.5773% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 24.54 +/- 0.62 0.000% * 0.5282% (0.76 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 23.60 +/- 0.32 0.000% * 0.2640% (0.38 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 23.74 +/- 0.34 0.000% * 0.2210% (0.32 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 25.54 +/- 0.31 0.000% * 0.3099% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 25.44 +/- 0.40 0.000% * 0.1469% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 32.76 +/- 0.58 0.000% * 0.5109% (0.74 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.87 +/- 0.46 0.000% * 0.1818% (0.26 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 5.75, residual support = 15.6: HB2 LYS+ 112 - HN ASP- 113 3.15 +/- 0.10 99.946% * 96.5010% (0.65 5.75 15.64) = 100.000% kept HG3 LYS+ 106 - HN ASP- 113 14.75 +/- 0.56 0.010% * 0.2843% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 14.31 +/- 1.50 0.014% * 0.1650% (0.32 0.02 0.02) = 0.000% HB3 PRO 93 - HN ASP- 113 13.05 +/- 0.18 0.020% * 0.0678% (0.13 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 17.86 +/- 0.29 0.003% * 0.4057% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 19.00 +/- 0.36 0.002% * 0.3019% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 20.49 +/- 0.75 0.001% * 0.4057% (0.79 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.38 +/- 0.48 0.001% * 0.3813% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 21.28 +/- 0.30 0.001% * 0.1807% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 24.29 +/- 1.17 0.001% * 0.3671% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 29.50 +/- 0.33 0.000% * 0.4242% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 29.98 +/- 1.40 0.000% * 0.4057% (0.79 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.43 +/- 0.88 0.000% * 0.1096% (0.21 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 4.74, residual support = 15.6: HB3 LYS+ 112 - HN ASP- 113 3.99 +/- 0.17 71.774% * 57.9812% (0.76 4.50 15.64) = 83.057% kept HD2 LYS+ 112 - HN ASP- 113 5.31 +/- 0.88 20.484% * 41.4206% (0.41 5.93 15.64) = 16.933% kept QG2 VAL 107 - HN ASP- 113 5.82 +/- 0.28 7.528% * 0.0568% (0.17 0.02 0.02) = 0.009% QG2 THR 94 - HN ASP- 113 10.56 +/- 0.36 0.206% * 0.2491% (0.74 0.02 0.02) = 0.001% HG13 ILE 103 - HN ASP- 113 18.00 +/- 0.60 0.008% * 0.1742% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 24.69 +/- 0.49 0.001% * 0.1181% (0.35 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.47, residual support = 21.7: O HA ASP- 113 - HN GLU- 114 3.63 +/- 0.03 99.635% * 98.1266% (1.00 3.47 21.71) = 99.999% kept HA ILE 56 - HN GLU- 114 10.08 +/- 0.37 0.222% * 0.3441% (0.61 0.02 0.02) = 0.001% HA PHE 59 - HN GLU- 114 11.10 +/- 0.28 0.123% * 0.3441% (0.61 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 114 16.39 +/- 0.16 0.012% * 0.2762% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.70 +/- 0.45 0.003% * 0.4543% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 18.91 +/- 0.54 0.005% * 0.0875% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.42 +/- 0.56 0.001% * 0.3670% (0.65 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 690 (2.68, 8.16, 121.97 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.47, residual support = 21.7: QB ASP- 113 - HN GLU- 114 2.47 +/- 0.15 99.996% * 99.8671% (0.97 3.47 21.71) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 13.62 +/- 0.57 0.004% * 0.1329% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.6, residual support = 41.3: QG GLU- 114 - HN GLU- 114 2.14 +/- 0.34 99.995% * 97.8260% (0.84 4.60 41.28) = 100.000% kept HG2 PRO 52 - HN GLU- 114 13.17 +/- 0.48 0.003% * 0.4987% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 13.97 +/- 0.56 0.002% * 0.3888% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 24.08 +/- 0.33 0.000% * 0.4563% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.16 +/- 0.94 0.000% * 0.3888% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.02 +/- 0.65 0.000% * 0.4413% (0.87 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.01, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 3.62, residual support = 26.4: O QB GLU- 114 - HN GLU- 114 2.55 +/- 0.25 56.946% * 52.1380% (0.84 3.89 41.28) = 59.886% kept HB2 LYS+ 111 - HN GLU- 114 2.70 +/- 0.35 43.054% * 46.1932% (0.90 3.21 4.08) = 40.114% kept QB GLU- 15 - HN GLU- 114 22.81 +/- 0.65 0.000% * 0.3036% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 22.77 +/- 0.46 0.000% * 0.3036% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 22.16 +/- 0.39 0.000% * 0.2453% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 114 22.54 +/- 0.40 0.000% * 0.2205% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 23.31 +/- 0.56 0.000% * 0.1947% (0.61 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 23.86 +/- 0.37 0.000% * 0.0800% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.19 +/- 0.61 0.000% * 0.3210% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 1.36, residual support = 4.08: HB3 LYS+ 111 - HN GLU- 114 3.50 +/- 0.25 99.690% * 92.6846% (0.92 1.36 4.08) = 99.997% kept HB3 LYS+ 121 - HN GLU- 114 11.07 +/- 0.56 0.107% * 1.4438% (0.98 0.02 0.02) = 0.002% HD2 LYS+ 121 - HN GLU- 114 11.47 +/- 1.96 0.169% * 0.6056% (0.41 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 114 16.15 +/- 0.84 0.013% * 1.1795% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.09 +/- 0.49 0.008% * 1.4438% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 17.44 +/- 0.35 0.007% * 1.3210% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 19.13 +/- 0.47 0.004% * 0.5025% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 22.48 +/- 0.39 0.002% * 0.4096% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 26.48 +/- 0.90 0.001% * 0.4096% (0.28 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.10, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 1.68, residual support = 4.56: QG1 VAL 107 - HN GLU- 114 4.85 +/- 0.43 87.033% * 42.4836% (0.84 1.65 5.15) = 86.147% kept HD3 LYS+ 112 - HN GLU- 114 7.33 +/- 0.66 10.537% * 56.3683% (0.98 1.86 0.91) = 13.839% kept HG13 ILE 119 - HN GLU- 114 8.81 +/- 0.52 2.418% * 0.2538% (0.41 0.02 0.02) = 0.014% QG1 VAL 24 - HN GLU- 114 22.97 +/- 1.23 0.008% * 0.6174% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 24.78 +/- 0.70 0.005% * 0.2768% (0.45 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.86, residual support = 14.9: O HA GLU- 100 - HN GLY 101 3.01 +/- 0.39 99.977% * 96.9906% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 13.76 +/- 1.49 0.018% * 0.5383% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 17.08 +/- 1.34 0.004% * 0.5383% (0.61 0.02 0.02) = 0.000% HB2 CYSS 53 - HN GLY 101 26.47 +/- 1.31 0.000% * 0.8564% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 27.24 +/- 0.68 0.000% * 0.6096% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.11 +/- 1.20 0.000% * 0.4669% (0.53 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 696 (3.54, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.86, residual support = 15.4: O HA2 GLY 101 - HN GLY 101 2.85 +/- 0.20 99.996% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 16.77 +/- 1.61 0.003% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.88 +/- 0.74 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.39, residual support = 75.9: O HA GLU- 100 - HN GLU- 100 2.28 +/- 0.14 99.995% * 98.1593% (0.57 6.39 75.90) = 100.000% kept HA GLN 30 - HN GLU- 100 12.41 +/- 0.73 0.004% * 0.3292% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 18.26 +/- 0.52 0.000% * 0.3292% (0.61 0.02 0.02) = 0.000% HB2 CYSS 53 - HN GLU- 100 26.37 +/- 0.71 0.000% * 0.5238% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 26.52 +/- 0.31 0.000% * 0.3728% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.43 +/- 0.69 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.10, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 4.33, residual support = 75.9: HG3 GLU- 100 - HN GLU- 100 2.47 +/- 0.33 99.981% * 97.4575% (0.69 4.33 75.90) = 100.000% kept QB GLN 32 - HN GLU- 100 11.37 +/- 0.72 0.017% * 0.6418% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 16.91 +/- 0.82 0.001% * 0.6418% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 20.11 +/- 0.89 0.001% * 0.6194% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 19.12 +/- 1.08 0.001% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 24.81 +/- 2.18 0.000% * 0.1296% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 26.33 +/- 0.27 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 26.33 +/- 0.24 0.000% * 0.1821% (0.28 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.76, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.61, residual support = 40.3: HB2 LYS+ 99 - HN GLU- 100 4.36 +/- 0.13 99.786% * 99.1246% (0.73 5.61 40.29) = 99.999% kept HB VAL 43 - HN GLU- 100 12.45 +/- 0.43 0.195% * 0.4068% (0.84 0.02 0.02) = 0.001% HB ILE 89 - HN GLU- 100 19.01 +/- 0.28 0.015% * 0.0964% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLU- 100 24.34 +/- 0.46 0.003% * 0.3722% (0.76 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 40.3: HG2 LYS+ 99 - HN GLU- 100 2.71 +/- 0.29 98.797% * 98.3955% (0.90 6.39 40.29) = 99.996% kept HG2 LYS+ 38 - HN GLU- 100 5.96 +/- 0.53 1.164% * 0.3314% (0.97 0.02 0.02) = 0.004% HB2 LEU 31 - HN GLU- 100 11.07 +/- 0.84 0.030% * 0.1944% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 15.47 +/- 0.31 0.003% * 0.3248% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 17.78 +/- 0.27 0.001% * 0.2083% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 17.36 +/- 0.60 0.002% * 0.1060% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.66 +/- 0.44 0.002% * 0.0764% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 20.09 +/- 0.53 0.001% * 0.1412% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.56 +/- 0.83 0.000% * 0.2221% (0.65 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 702 (1.77, 8.33, 118.17 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.73, residual support = 174.5: O HB2 LYS+ 99 - HN LYS+ 99 2.97 +/- 0.20 99.870% * 98.8532% (0.99 4.73 174.50) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.03 +/- 0.35 0.073% * 0.3987% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.14 +/- 0.54 0.040% * 0.0262% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 20.19 +/- 0.57 0.001% * 0.2386% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 22.42 +/- 0.55 0.001% * 0.4131% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 15.62 +/- 0.69 0.005% * 0.0274% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 14.64 +/- 0.79 0.007% * 0.0157% (0.04 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 17.29 +/- 0.37 0.003% * 0.0271% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.41, 8.33, 118.17 ppm): 24 chemical-shift based assignments, quality = 0.566, support = 3.63, residual support = 15.8: QB LEU 98 - HN LYS+ 99 3.06 +/- 0.04 95.732% * 93.1949% (0.57 3.63 15.84) = 99.998% kept HD3 LYS+ 121 - HN LYS+ 99 10.77 +/- 1.16 0.064% * 0.7878% (0.87 0.02 0.02) = 0.001% HG LEU 73 - HN GLN 30 6.11 +/- 1.16 3.657% * 0.0092% (0.01 0.02 5.19) = 0.000% HG12 ILE 19 - HN GLN 30 8.57 +/- 0.50 0.218% * 0.0535% (0.06 0.02 15.21) = 0.000% HB3 LEU 67 - HN LYS+ 99 12.73 +/- 0.75 0.020% * 0.4072% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 11.12 +/- 0.71 0.046% * 0.1401% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 16.91 +/- 1.23 0.004% * 0.8145% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 10.38 +/- 0.22 0.064% * 0.0498% (0.05 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 10.56 +/- 0.73 0.065% * 0.0478% (0.05 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 11.17 +/- 0.22 0.041% * 0.0576% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 18.04 +/- 0.30 0.002% * 0.7586% (0.84 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.84 +/- 0.52 0.051% * 0.0338% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.07 +/- 0.18 0.002% * 0.7586% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 18.77 +/- 0.56 0.002% * 0.8764% (0.97 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 18.05 +/- 0.45 0.002% * 0.5508% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 19.26 +/- 0.93 0.002% * 0.7272% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 16.34 +/- 1.11 0.005% * 0.2525% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 21.45 +/- 1.85 0.001% * 0.2803% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 15.37 +/- 2.14 0.010% * 0.0184% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.15 +/- 0.35 0.004% * 0.0267% (0.03 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 17.18 +/- 0.46 0.003% * 0.0362% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 19.40 +/- 0.36 0.001% * 0.0498% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 22.34 +/- 1.02 0.001% * 0.0518% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 19.86 +/- 0.60 0.001% * 0.0166% (0.02 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 3.11, residual support = 18.1: QD2 LEU 104 - HN LYS+ 99 3.39 +/- 0.28 81.701% * 46.4544% (0.80 2.96 18.57) = 83.908% kept QD1 LEU 98 - HN LYS+ 99 4.61 +/- 0.12 13.729% * 53.0146% (0.69 3.93 15.84) = 16.091% kept QD1 ILE 19 - HN GLN 30 5.60 +/- 0.18 4.303% * 0.0167% (0.04 0.02 15.21) = 0.002% QD1 ILE 19 - HN LYS+ 99 14.22 +/- 0.49 0.016% * 0.2538% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.86 +/- 0.39 0.083% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 15.16 +/- 0.28 0.011% * 0.0874% (0.22 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 10.23 +/- 0.12 0.114% * 0.0057% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.66 +/- 0.60 0.004% * 0.1211% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 12.87 +/- 0.68 0.030% * 0.0080% (0.02 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.42 +/- 0.50 0.010% * 0.0206% (0.05 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 706 (0.59, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.821, support = 4.04, residual support = 17.8: QD1 LEU 104 - HN LYS+ 99 4.48 +/- 0.43 38.328% * 93.8301% (0.87 4.13 18.57) = 94.325% kept QD1 LEU 73 - HN GLN 30 4.16 +/- 0.56 58.224% * 3.7088% (0.06 2.49 5.19) = 5.664% kept QD1 LEU 73 - HN LYS+ 99 9.16 +/- 0.69 0.612% * 0.4539% (0.87 0.02 0.02) = 0.007% QD1 LEU 63 - HN LYS+ 99 11.45 +/- 0.22 0.127% * 0.4539% (0.87 0.02 0.02) = 0.002% QD2 LEU 80 - HN GLN 30 7.50 +/- 0.18 1.611% * 0.0341% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 11.95 +/- 1.02 0.108% * 0.1455% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 8.47 +/- 0.38 0.845% * 0.0141% (0.03 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 15.44 +/- 0.55 0.021% * 0.5187% (0.99 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 15.84 +/- 0.37 0.018% * 0.5222% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 14.25 +/- 0.55 0.035% * 0.2151% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 14.87 +/- 0.73 0.027% * 0.0298% (0.06 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 15.22 +/- 0.47 0.023% * 0.0298% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 16.26 +/- 1.01 0.017% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 20.60 +/- 0.38 0.004% * 0.0343% (0.07 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 707 (2.38, 9.69, 125.68 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.12, residual support = 11.1: HB3 PHE 97 - HN LEU 98 3.64 +/- 0.08 99.577% * 97.5984% (0.65 4.12 11.15) = 99.997% kept HB2 GLU- 100 - HN LEU 98 9.42 +/- 0.56 0.363% * 0.6563% (0.90 0.02 0.02) = 0.002% QG GLN 32 - HN LEU 98 13.22 +/- 0.52 0.046% * 0.3850% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 18.58 +/- 0.47 0.006% * 0.6113% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 18.59 +/- 0.30 0.006% * 0.5860% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 21.07 +/- 0.36 0.003% * 0.1629% (0.22 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.741, support = 2.17, residual support = 23.9: HG12 ILE 103 - HN LEU 98 4.87 +/- 0.73 50.875% * 53.4473% (0.80 2.17 29.53) = 61.490% kept HB VAL 41 - HN LEU 98 5.16 +/- 0.94 39.495% * 43.0508% (0.65 2.17 14.90) = 38.450% kept HB3 ASP- 105 - HN LEU 98 6.81 +/- 0.40 4.514% * 0.2755% (0.45 0.02 0.39) = 0.028% HB ILE 103 - HN LEU 98 7.10 +/- 0.21 3.515% * 0.3233% (0.53 0.02 29.53) = 0.026% QB LYS+ 106 - HN LEU 98 8.47 +/- 0.24 1.191% * 0.1216% (0.20 0.02 0.02) = 0.003% QB LYS+ 33 - HN LEU 98 11.36 +/- 0.23 0.203% * 0.2096% (0.34 0.02 0.02) = 0.001% QB LYS+ 66 - HN LEU 98 12.74 +/- 0.34 0.103% * 0.2755% (0.45 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 98 15.67 +/- 0.58 0.030% * 0.3479% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 18.05 +/- 0.55 0.013% * 0.6024% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 15.97 +/- 0.17 0.026% * 0.1368% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.07 +/- 0.26 0.005% * 0.6024% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 17.48 +/- 0.43 0.015% * 0.1709% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 18.26 +/- 0.27 0.012% * 0.1368% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 24.37 +/- 0.30 0.002% * 0.2991% (0.49 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 1 structures by 0.01 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.17, residual support = 83.2: O QB LEU 98 - HN LEU 98 3.05 +/- 0.07 97.654% * 97.1155% (0.84 5.17 83.23) = 99.998% kept HB VAL 42 - HN LEU 98 5.86 +/- 0.33 2.099% * 0.0788% (0.18 0.02 0.49) = 0.002% HD3 LYS+ 121 - HN LEU 98 10.24 +/- 1.05 0.086% * 0.4489% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 10.02 +/- 0.44 0.081% * 0.1002% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 13.93 +/- 0.30 0.011% * 0.4459% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 13.51 +/- 1.13 0.015% * 0.2911% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.25 +/- 0.53 0.024% * 0.1002% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 15.80 +/- 0.60 0.005% * 0.4410% (0.98 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 14.91 +/- 0.21 0.007% * 0.2547% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 14.73 +/- 0.45 0.008% * 0.1535% (0.34 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 16.16 +/- 0.79 0.005% * 0.2367% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 19.89 +/- 1.66 0.001% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 16.88 +/- 0.45 0.003% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.27, residual support = 9.39: QD2 LEU 40 - HN LEU 98 2.59 +/- 0.33 96.655% * 98.1995% (0.97 4.27 9.39) = 99.990% kept QG2 ILE 103 - HN LEU 98 5.31 +/- 0.23 1.797% * 0.4132% (0.87 0.02 29.53) = 0.008% QD1 ILE 103 - HN LEU 98 5.74 +/- 0.41 1.257% * 0.0943% (0.20 0.02 29.53) = 0.001% QD1 LEU 67 - HN LEU 98 7.24 +/- 0.60 0.236% * 0.4506% (0.95 0.02 0.02) = 0.001% QD2 LEU 71 - HN LEU 98 9.87 +/- 0.16 0.039% * 0.1324% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 12.10 +/- 0.54 0.012% * 0.3459% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 14.87 +/- 0.60 0.004% * 0.3640% (0.76 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 711 (0.73, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 4.55, residual support = 76.7: QD1 LEU 98 - HN LEU 98 3.32 +/- 0.58 51.080% * 82.4489% (0.38 4.82 83.23) = 90.477% kept QG1 VAL 41 - HN LEU 98 3.57 +/- 0.18 30.036% * 14.5556% (0.15 2.07 14.90) = 9.392% kept QG1 VAL 43 - HN LEU 98 4.03 +/- 0.31 16.889% * 0.2535% (0.28 0.02 0.67) = 0.092% QD2 LEU 104 - HN LEU 98 5.74 +/- 0.22 1.934% * 0.9036% (0.99 0.02 4.46) = 0.038% QD1 ILE 19 - HN LEU 98 11.68 +/- 0.42 0.026% * 0.8416% (0.92 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 98 11.65 +/- 0.27 0.026% * 0.4438% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 98 14.19 +/- 0.61 0.008% * 0.5530% (0.61 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 712 (0.58, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.166, support = 4.49, residual support = 76.3: QD2 LEU 98 - HN LEU 98 3.23 +/- 0.63 82.350% * 45.4512% (0.15 4.68 83.23) = 89.899% kept QG2 VAL 41 - HN LEU 98 5.06 +/- 0.37 8.426% * 49.2802% (0.28 2.82 14.90) = 9.973% kept QD1 LEU 104 - HN LEU 98 5.39 +/- 0.54 6.826% * 0.3886% (0.31 0.02 4.46) = 0.064% QD1 LEU 73 - HN LEU 98 6.59 +/- 0.78 1.712% * 1.1293% (0.90 0.02 0.02) = 0.046% QD1 LEU 63 - HN LEU 98 8.45 +/- 0.24 0.354% * 1.1293% (0.90 0.02 0.02) = 0.010% QD2 LEU 63 - HN LEU 98 9.32 +/- 0.97 0.269% * 1.0518% (0.84 0.02 0.02) = 0.007% QD2 LEU 80 - HN LEU 98 12.85 +/- 0.56 0.028% * 0.6625% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 98 13.31 +/- 0.40 0.024% * 0.7129% (0.57 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 14.85 +/- 0.89 0.011% * 0.1943% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.99, 8.40, 123.79 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 4.84, residual support = 62.6: O HB2 PHE 97 - HN PHE 97 2.33 +/- 0.07 99.398% * 98.7265% (0.95 4.84 62.63) = 99.999% kept QE LYS+ 106 - HN PHE 97 5.68 +/- 0.45 0.545% * 0.2267% (0.53 0.02 11.69) = 0.001% QE LYS+ 99 - HN PHE 97 9.10 +/- 0.63 0.031% * 0.2614% (0.61 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 9.86 +/- 0.43 0.018% * 0.0755% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 14.14 +/- 0.50 0.002% * 0.4159% (0.97 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 13.01 +/- 1.14 0.004% * 0.1470% (0.34 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.42 +/- 0.45 0.001% * 0.1470% (0.34 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.62, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.6, residual support = 46.0: HG2 MET 96 - HN PHE 97 3.31 +/- 0.64 99.990% * 99.8228% (0.98 5.60 45.99) = 100.000% kept HB2 PRO 52 - HN PHE 97 16.41 +/- 0.23 0.010% * 0.1772% (0.49 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.38, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.19, residual support = 62.6: O HB3 PHE 97 - HN PHE 97 3.55 +/- 0.05 96.836% * 96.5096% (0.34 5.19 62.63) = 99.989% kept HB VAL 107 - HN PHE 97 6.32 +/- 0.16 3.076% * 0.3029% (0.28 0.02 2.49) = 0.010% HB2 GLU- 100 - HN PHE 97 12.39 +/- 0.83 0.058% * 0.6607% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 16.44 +/- 0.64 0.010% * 0.9098% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 15.41 +/- 0.23 0.014% * 0.5302% (0.49 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 18.60 +/- 0.33 0.005% * 1.0868% (1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 716 (2.24, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.488, support = 5.37, residual support = 49.0: HB2 MET 96 - HN PHE 97 3.97 +/- 0.05 82.928% * 35.2412% (0.31 6.07 45.99) = 73.293% kept HB2 ASP- 105 - HN PHE 97 5.19 +/- 0.21 16.821% * 63.3067% (0.98 3.44 57.32) = 26.706% kept HG3 MET 92 - HN PHE 97 13.24 +/- 0.72 0.063% * 0.3371% (0.90 0.02 0.02) = 0.001% HG2 GLU- 100 - HN PHE 97 13.07 +/- 0.49 0.067% * 0.2873% (0.76 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 97 13.28 +/- 0.49 0.060% * 0.1545% (0.41 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 17.76 +/- 0.37 0.010% * 0.3140% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 14.11 +/- 0.47 0.042% * 0.0580% (0.15 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.50 +/- 0.45 0.008% * 0.3010% (0.80 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 46.0: HB3 MET 96 - HN PHE 97 4.34 +/- 0.08 99.665% * 91.3871% (0.15 6.07 45.99) = 99.995% kept HB3 GLN 30 - HN PHE 97 13.27 +/- 0.26 0.124% * 1.4160% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 14.58 +/- 0.49 0.072% * 1.6916% (0.87 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 14.71 +/- 0.20 0.066% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.69 +/- 0.65 0.047% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 18.58 +/- 0.27 0.016% * 1.9115% (0.98 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 97 21.22 +/- 1.13 0.008% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 28.83 +/- 1.54 0.001% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 1.96, residual support = 2.83: QG2 ILE 103 - HN PHE 97 3.15 +/- 0.30 94.324% * 94.9363% (0.61 1.96 2.83) = 99.923% kept QD2 LEU 40 - HN PHE 97 5.30 +/- 0.25 5.160% * 1.2198% (0.76 0.02 0.75) = 0.070% QD1 LEU 67 - HN PHE 97 8.05 +/- 0.76 0.420% * 1.1590% (0.73 0.02 0.02) = 0.005% HB VAL 75 - HN PHE 97 11.97 +/- 0.48 0.037% * 1.5099% (0.95 0.02 0.02) = 0.001% QD1 ILE 119 - HN PHE 97 11.96 +/- 0.91 0.049% * 0.3980% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 97 14.90 +/- 0.54 0.010% * 0.7769% (0.49 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.0, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.79 +/- 0.04 99.069% * 95.7138% (0.24 4.00 11.99) = 99.989% kept HB3 TRP 87 - HN MET 96 8.33 +/- 0.22 0.889% * 1.0877% (0.54 0.02 0.02) = 0.010% HG3 GLN 116 - HN MET 96 16.64 +/- 0.38 0.014% * 0.9351% (0.46 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.81 +/- 0.57 0.005% * 1.8831% (0.93 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 15.25 +/- 0.27 0.024% * 0.3802% (0.19 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 720 (2.21, 9.32, 123.66 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 4.06, residual support = 115.5: O HB2 MET 96 - HN MET 96 2.67 +/- 0.09 99.776% * 98.0880% (0.94 4.06 115.54) = 100.000% kept HB2 ASP- 105 - HN MET 96 8.04 +/- 0.30 0.140% * 0.2169% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 10.90 +/- 0.37 0.022% * 0.3512% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 9.66 +/- 0.56 0.049% * 0.0746% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.49 +/- 0.41 0.006% * 0.3323% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.37 +/- 0.47 0.004% * 0.3129% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.98 +/- 0.70 0.002% * 0.3697% (0.72 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 19.04 +/- 0.51 0.001% * 0.2545% (0.50 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 721 (1.94, 9.32, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.574, support = 3.97, residual support = 115.5: O HB3 MET 96 - HN MET 96 2.66 +/- 0.08 99.952% * 97.5401% (0.57 3.97 115.54) = 100.000% kept HB2 LEU 40 - HN MET 96 11.72 +/- 0.43 0.014% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.48 +/- 0.24 0.016% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 11.42 +/- 0.38 0.016% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.86 +/- 0.33 0.001% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 19.50 +/- 1.18 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 27.61 +/- 1.62 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.187, support = 1.5, residual support = 16.4: HB VAL 43 - HN MET 96 3.08 +/- 0.36 99.695% * 76.2797% (0.19 1.50 16.41) = 99.989% kept HG2 PRO 93 - HN MET 96 9.73 +/- 0.07 0.125% * 2.5016% (0.46 0.02 0.02) = 0.004% HB2 LEU 71 - HN MET 96 11.38 +/- 0.27 0.049% * 4.4580% (0.82 0.02 0.02) = 0.003% QB LYS+ 102 - HN MET 96 12.44 +/- 0.17 0.028% * 3.7319% (0.69 0.02 0.02) = 0.001% HB2 LYS+ 99 - HN MET 96 11.27 +/- 0.37 0.052% * 1.4289% (0.26 0.02 0.02) = 0.001% QB LYS+ 65 - HN MET 96 14.23 +/- 0.25 0.013% * 4.2927% (0.79 0.02 0.02) = 0.001% QB LYS+ 66 - HN MET 96 12.87 +/- 0.24 0.024% * 1.2815% (0.24 0.02 0.02) = 0.000% HB3 GLN 17 - HN MET 96 16.14 +/- 0.29 0.006% * 4.7442% (0.87 0.02 0.02) = 0.000% QD LYS+ 81 - HN MET 96 15.41 +/- 0.63 0.008% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.33, residual support = 1.43: QG2 THR 94 - HN MET 96 3.91 +/- 0.08 97.896% * 94.7585% (0.85 1.33 1.43) = 99.990% kept HG12 ILE 89 - HN MET 96 7.57 +/- 0.09 1.878% * 0.3542% (0.21 0.02 6.00) = 0.007% HB3 LEU 71 - HN MET 96 12.20 +/- 0.52 0.110% * 1.5051% (0.89 0.02 0.02) = 0.002% HD2 LYS+ 112 - HN MET 96 16.10 +/- 0.94 0.022% * 1.5596% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN MET 96 15.59 +/- 0.30 0.025% * 1.3802% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN MET 96 13.18 +/- 0.52 0.070% * 0.4424% (0.26 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 3.85 +/- 0.58 96.433% * 96.6032% (0.76 2.96 16.41) = 99.977% kept QG1 VAL 41 - HN MET 96 7.80 +/- 0.55 1.898% * 0.4949% (0.57 0.02 0.02) = 0.010% QG2 VAL 18 - HN MET 96 9.18 +/- 0.21 0.676% * 0.7874% (0.91 0.02 0.02) = 0.006% QG2 THR 46 - HN MET 96 9.63 +/- 0.56 0.509% * 0.8141% (0.94 0.02 0.02) = 0.004% QD2 LEU 104 - HN MET 96 10.15 +/- 0.16 0.356% * 0.5925% (0.69 0.02 0.02) = 0.002% QD1 ILE 19 - HN MET 96 12.04 +/- 0.26 0.128% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.649, support = 0.0191, residual support = 0.0792: QD1 LEU 63 - HN MET 96 6.50 +/- 0.14 20.690% * 19.4267% (0.85 0.02 0.02) = 41.637% kept QD1 LEU 73 - HN MET 96 7.35 +/- 0.66 10.644% * 19.4267% (0.85 0.02 0.02) = 21.421% kept QD2 LEU 98 - HN MET 96 5.66 +/- 0.51 47.924% * 3.3423% (0.15 0.02 0.38) = 16.593% kept QD2 LEU 63 - HN MET 96 8.35 +/- 0.51 4.819% * 18.0932% (0.79 0.02 0.02) = 9.033% kept QG2 VAL 41 - HN MET 96 7.37 +/- 0.51 11.217% * 6.0227% (0.26 0.02 0.02) = 6.998% kept QD2 LEU 115 - HN MET 96 10.63 +/- 0.38 1.126% * 12.2638% (0.54 0.02 0.02) = 1.431% QD1 LEU 104 - HN MET 96 9.75 +/- 0.55 1.974% * 6.6858% (0.29 0.02 0.02) = 1.367% QD2 LEU 80 - HN MET 96 10.59 +/- 0.60 1.154% * 11.3966% (0.50 0.02 0.02) = 1.362% QD1 LEU 80 - HN MET 96 12.37 +/- 0.65 0.453% * 3.3423% (0.15 0.02 0.02) = 0.157% Distance limit 4.84 A violated in 13 structures by 0.21 A, eliminated. Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 1.5, residual support = 6.0: QD1 ILE 89 - HN MET 96 4.42 +/- 0.05 95.549% * 98.9263% (0.72 1.50 6.00) = 99.978% kept QG2 VAL 83 - HN MET 96 8.77 +/- 0.46 1.640% * 0.8401% (0.46 0.02 0.02) = 0.015% QD2 LEU 31 - HN MET 96 8.01 +/- 0.37 2.811% * 0.2336% (0.13 0.02 0.02) = 0.007% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.86, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.92 +/- 0.10 100.000% *100.0000% (0.87 3.86 73.45) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.19, residual support = 73.4: O HB3 PHE 95 - HN PHE 95 3.55 +/- 0.03 99.931% * 99.3252% (0.98 4.19 73.45) = 100.000% kept HG2 GLN 116 - HN PHE 95 12.01 +/- 0.35 0.068% * 0.4578% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 23.33 +/- 0.58 0.001% * 0.2170% (0.45 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.41, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.78, residual support = 43.9: HB VAL 107 - HN PHE 95 2.45 +/- 0.22 99.828% * 98.6151% (0.99 3.78 43.94) = 99.999% kept HB3 PHE 45 - HN PHE 95 7.53 +/- 0.38 0.151% * 0.3612% (0.69 0.02 1.89) = 0.001% QE LYS+ 112 - HN PHE 95 10.37 +/- 0.38 0.019% * 0.3612% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 95 16.49 +/- 0.29 0.001% * 0.1973% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 20.10 +/- 0.81 0.000% * 0.3612% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 22.65 +/- 0.69 0.000% * 0.1041% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 3.94, residual support = 17.6: QG2 THR 94 - HN PHE 95 2.58 +/- 0.16 58.808% * 82.0040% (0.87 3.99 13.83) = 87.421% kept QG2 VAL 107 - HN PHE 95 2.75 +/- 0.25 41.158% * 16.8586% (0.20 3.60 43.94) = 12.578% kept HG13 ILE 103 - HN PHE 95 9.79 +/- 0.58 0.020% * 0.2873% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 11.85 +/- 0.28 0.006% * 0.4248% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 12.20 +/- 1.05 0.006% * 0.2306% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 16.01 +/- 0.51 0.001% * 0.1947% (0.41 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.3: O HB THR 94 - HN THR 94 2.42 +/- 0.12 99.921% * 93.8033% (0.65 3.08 25.27) = 100.000% kept HD2 PRO 52 - HN THR 94 9.13 +/- 0.58 0.039% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.20 +/- 0.21 0.011% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 11.69 +/- 0.26 0.008% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.28 +/- 0.11 0.006% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 11.29 +/- 0.27 0.010% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.78 +/- 0.47 0.003% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 18.04 +/- 0.39 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 19.72 +/- 0.45 0.000% * 0.8909% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.19 +/- 0.33 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.77 +/- 0.51 0.000% * 0.5332% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.03 +/- 0.28 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 27.2: HB2 PHE 45 - HN THR 94 2.58 +/- 0.31 99.948% * 98.8926% (0.95 2.96 27.20) = 100.000% kept QE LYS+ 111 - HN THR 94 10.47 +/- 0.75 0.040% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 11.94 +/- 0.27 0.012% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 1.5, residual support = 27.2: HB3 PHE 45 - HN THR 94 3.76 +/- 0.41 95.934% * 91.6934% (0.57 1.50 27.20) = 99.977% kept HB VAL 107 - HN THR 94 6.79 +/- 0.22 3.429% * 0.4274% (0.20 0.02 0.02) = 0.017% HG3 MET 96 - HN THR 94 9.65 +/- 0.17 0.399% * 0.6004% (0.28 0.02 1.43) = 0.003% QE LYS+ 112 - HN THR 94 11.11 +/- 0.57 0.177% * 1.2226% (0.57 0.02 0.02) = 0.002% HB3 ASP- 86 - HN THR 94 14.50 +/- 0.32 0.033% * 2.1403% (0.99 0.02 0.02) = 0.001% HB3 ASP- 62 - HN THR 94 15.64 +/- 0.40 0.023% * 1.4833% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 94 21.63 +/- 0.62 0.003% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 25.05 +/- 1.20 0.001% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.59, residual support = 17.4: O HB2 PRO 93 - HN THR 94 3.32 +/- 0.20 98.224% * 97.9289% (0.98 4.59 17.36) = 99.996% kept HG3 PRO 52 - HN THR 94 6.86 +/- 0.15 1.385% * 0.1790% (0.41 0.02 0.02) = 0.003% HB VAL 108 - HN THR 94 8.73 +/- 0.31 0.321% * 0.2991% (0.69 0.02 0.02) = 0.001% HB2 ARG+ 54 - HN THR 94 13.52 +/- 0.47 0.022% * 0.3328% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 14.40 +/- 0.41 0.015% * 0.1790% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 15.41 +/- 0.27 0.010% * 0.1952% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 16.44 +/- 0.51 0.007% * 0.1952% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 14.92 +/- 0.17 0.013% * 0.0862% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 22.81 +/- 1.48 0.001% * 0.2120% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.66 +/- 0.20 0.001% * 0.1634% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 30.71 +/- 2.21 0.000% * 0.2291% (0.53 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.36, 8.03, 115.19 ppm): 16 chemical-shift based assignments, quality = 0.896, support = 3.14, residual support = 17.4: O HB3 PRO 93 - HN THR 94 3.75 +/- 0.13 91.183% * 94.4057% (0.90 3.14 17.36) = 99.958% kept HB3 ASP- 44 - HN THR 94 6.07 +/- 0.38 5.346% * 0.3260% (0.49 0.02 0.02) = 0.020% QB ALA 84 - HN THR 94 6.81 +/- 0.22 2.704% * 0.5809% (0.87 0.02 0.02) = 0.018% HG3 LYS+ 106 - HN THR 94 11.51 +/- 0.69 0.118% * 0.5809% (0.87 0.02 0.02) = 0.001% HB3 LEU 73 - HN THR 94 11.55 +/- 0.35 0.110% * 0.4332% (0.65 0.02 0.02) = 0.001% HG LEU 98 - HN THR 94 12.02 +/- 0.30 0.086% * 0.5118% (0.76 0.02 0.02) = 0.001% HB VAL 42 - HN THR 94 11.45 +/- 0.29 0.115% * 0.3792% (0.57 0.02 0.02) = 0.001% HB3 LEU 80 - HN THR 94 10.77 +/- 0.41 0.173% * 0.1862% (0.28 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.78 +/- 0.37 0.097% * 0.2513% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.73 +/- 0.34 0.039% * 0.5118% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.79 +/- 0.82 0.008% * 0.3792% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.51 +/- 0.73 0.004% * 0.4600% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.21 +/- 0.29 0.010% * 0.1173% (0.18 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 21.59 +/- 0.58 0.003% * 0.4332% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 20.70 +/- 0.43 0.003% * 0.3260% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 24.28 +/- 1.26 0.001% * 0.1173% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.51, residual support = 25.3: QG2 THR 94 - HN THR 94 3.59 +/- 0.11 98.527% * 94.3413% (0.34 3.51 25.27) = 99.981% kept HG12 ILE 89 - HN THR 94 7.60 +/- 0.23 1.121% * 1.2048% (0.76 0.02 5.50) = 0.015% HG3 LYS+ 111 - HN THR 94 9.72 +/- 0.41 0.262% * 1.3168% (0.84 0.02 0.02) = 0.004% HD2 LYS+ 112 - HN THR 94 13.45 +/- 1.16 0.044% * 1.1448% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 13.99 +/- 0.27 0.029% * 0.4866% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 16.95 +/- 0.66 0.009% * 1.2624% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 17.65 +/- 0.99 0.008% * 0.2433% (0.15 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 5.5: QG2 ILE 89 - HN THR 94 3.67 +/- 0.21 99.806% * 99.1801% (0.90 0.75 5.50) = 99.998% kept QG1 VAL 83 - HN THR 94 11.14 +/- 1.08 0.194% * 0.8199% (0.28 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.195, support = 3.49, residual support = 56.6: HG3 MET 92 - HN MET 92 3.88 +/- 0.46 91.564% * 45.6584% (0.14 3.74 61.61) = 91.880% kept QG GLN 90 - HN MET 92 6.49 +/- 0.87 8.248% * 44.7562% (0.87 0.57 0.02) = 8.113% kept HB2 ASP- 44 - HN MET 92 11.67 +/- 0.61 0.149% * 1.7666% (0.98 0.02 0.02) = 0.006% HB3 PHE 72 - HN MET 92 16.51 +/- 0.30 0.018% * 1.6637% (0.92 0.02 0.02) = 0.001% HG12 ILE 119 - HN MET 92 17.30 +/- 0.38 0.014% * 0.9482% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 23.54 +/- 1.01 0.002% * 1.8023% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 24.81 +/- 1.10 0.002% * 1.7393% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 23.55 +/- 0.50 0.002% * 0.3567% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 32.25 +/- 2.24 0.000% * 1.3087% (0.73 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.65, residual support = 61.6: O HB2 MET 92 - HN MET 92 2.88 +/- 0.24 99.233% * 97.5256% (1.00 3.65 61.61) = 99.999% kept HB3 GLN 90 - HN MET 92 6.90 +/- 0.39 0.634% * 0.0937% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.94 +/- 0.31 0.069% * 0.3461% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 11.28 +/- 0.43 0.032% * 0.1191% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 11.49 +/- 0.27 0.028% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 18.21 +/- 0.32 0.002% * 0.5163% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 19.91 +/- 0.22 0.001% * 0.5061% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 28.98 +/- 0.59 0.000% * 0.4284% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 22.76 +/- 0.26 0.000% * 0.0724% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 27.81 +/- 1.40 0.000% * 0.0937% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 35.94 +/- 2.11 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 4.01, residual support = 61.6: O HB3 MET 92 - HN MET 92 3.82 +/- 0.09 95.380% * 95.7235% (0.57 4.01 61.61) = 99.988% kept HG3 PRO 93 - HN MET 92 6.96 +/- 0.03 2.629% * 0.1667% (0.20 0.02 1.81) = 0.005% HB ILE 89 - HN MET 92 7.91 +/- 0.17 1.223% * 0.2101% (0.25 0.02 0.20) = 0.003% HD2 LYS+ 111 - HN MET 92 10.45 +/- 1.12 0.481% * 0.3778% (0.45 0.02 0.02) = 0.002% QG1 ILE 56 - HN MET 92 10.89 +/- 0.32 0.182% * 0.6439% (0.76 0.02 0.02) = 0.001% QD LYS+ 106 - HN MET 92 12.78 +/- 0.86 0.077% * 0.7557% (0.90 0.02 0.02) = 0.001% HB2 LEU 73 - HN MET 92 15.50 +/- 0.29 0.022% * 0.6118% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 21.90 +/- 0.45 0.003% * 0.7778% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 22.38 +/- 0.41 0.002% * 0.5451% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 24.88 +/- 0.48 0.001% * 0.1876% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 8.91: QB ALA 91 - HN MET 92 3.07 +/- 0.10 99.710% * 96.1391% (1.00 3.02 8.91) = 99.999% kept QG2 ILE 56 - HN MET 92 8.32 +/- 0.34 0.263% * 0.4388% (0.69 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN MET 92 12.76 +/- 0.22 0.020% * 0.4132% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 18.73 +/- 0.16 0.002% * 0.3109% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.43 +/- 0.36 0.001% * 0.6373% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 21.06 +/- 0.23 0.001% * 0.5541% (0.87 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 17.36 +/- 0.58 0.003% * 0.1264% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 23.07 +/- 0.92 0.001% * 0.3874% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 24.27 +/- 0.46 0.000% * 0.4388% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 29.77 +/- 0.70 0.000% * 0.5541% (0.87 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.94: HA ILE 89 - HN ALA 91 3.60 +/- 0.15 99.713% * 96.2012% (0.61 2.49 7.94) = 100.000% kept HB THR 118 - HN ALA 91 15.22 +/- 0.48 0.019% * 1.2052% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 10.53 +/- 0.65 0.182% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 15.01 +/- 0.32 0.019% * 0.2231% (0.18 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.22 +/- 0.39 0.018% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 15.21 +/- 0.58 0.018% * 0.0706% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 16.16 +/- 0.26 0.013% * 0.0955% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 16.97 +/- 2.51 0.015% * 0.0647% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 24.09 +/- 0.50 0.001% * 0.5712% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 26.03 +/- 0.59 0.001% * 0.7727% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 28.12 +/- 1.61 0.000% * 0.5238% (0.41 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 23.55 +/- 0.50 0.001% * 0.1489% (0.12 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.97, residual support = 33.1: HB2 GLN 90 - HN ALA 91 3.57 +/- 0.42 81.432% * 98.1091% (0.73 4.97 33.11) = 99.993% kept HG3 GLU- 29 - HN TRP 27 6.01 +/- 0.53 4.554% * 0.0603% (0.11 0.02 0.02) = 0.003% HB2 GLU- 25 - HN TRP 27 5.06 +/- 0.09 11.026% * 0.0133% (0.02 0.02 0.17) = 0.002% HB3 GLU- 29 - HN TRP 27 6.43 +/- 0.35 2.719% * 0.0354% (0.07 0.02 0.02) = 0.001% HB3 GLU- 79 - HN TRP 27 9.89 +/- 0.83 0.206% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 91 14.97 +/- 0.31 0.016% * 0.1077% (0.20 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.19 +/- 0.27 0.036% * 0.0168% (0.03 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 24.31 +/- 0.56 0.001% * 0.4878% (0.90 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 24.06 +/- 0.42 0.001% * 0.2862% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 26.66 +/- 0.69 0.001% * 0.5146% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.28 +/- 0.25 0.004% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 20.01 +/- 0.46 0.003% * 0.0488% (0.09 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 22.92 +/- 0.54 0.001% * 0.1077% (0.20 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.07 +/- 0.27 0.001% * 0.1356% (0.25 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.97, residual support = 33.1: HB3 GLN 90 - HN ALA 91 3.14 +/- 0.26 94.924% * 96.1750% (0.99 4.97 33.11) = 99.997% kept HB2 MET 92 - HN ALA 91 6.30 +/- 0.18 1.620% * 0.0603% (0.15 0.02 8.91) = 0.001% QB LYS+ 106 - HN ALA 91 8.97 +/- 0.37 0.194% * 0.3696% (0.95 0.02 0.02) = 0.001% HB3 GLN 30 - HN TRP 27 5.74 +/- 0.19 2.841% * 0.0120% (0.03 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 91 10.63 +/- 0.46 0.072% * 0.3770% (0.97 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.12 +/- 0.33 0.093% * 0.0974% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.22 +/- 0.53 0.161% * 0.0483% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.95 +/- 0.27 0.021% * 0.2212% (0.57 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 14.67 +/- 0.40 0.010% * 0.3696% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 14.80 +/- 0.41 0.010% * 0.3829% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 12.15 +/- 0.31 0.031% * 0.0466% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 17.25 +/- 0.30 0.004% * 0.3770% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 21.93 +/- 0.26 0.001% * 0.3907% (1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.14 +/- 0.24 0.002% * 0.0974% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 18.42 +/- 0.52 0.003% * 0.0457% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 19.49 +/- 0.58 0.002% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 19.92 +/- 0.50 0.002% * 0.0478% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 27.87 +/- 0.49 0.000% * 0.3606% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 20.46 +/- 0.70 0.001% * 0.0473% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 26.99 +/- 0.69 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 24.73 +/- 0.55 0.000% * 0.0974% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.36 +/- 0.20 0.002% * 0.0198% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 22.98 +/- 0.45 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 17.30 +/- 0.61 0.004% * 0.0074% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 23.91 +/- 0.69 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 22.27 +/- 0.54 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.24 +/- 0.42 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 30.28 +/- 0.65 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.08, residual support = 12.5: O QB ALA 91 - HN ALA 91 2.24 +/- 0.05 99.490% * 95.5736% (0.92 3.08 12.47) = 100.000% kept QG2 THR 23 - HN TRP 27 5.75 +/- 0.40 0.454% * 0.0342% (0.05 0.02 2.13) = 0.000% QG2 ILE 56 - HN ALA 91 10.77 +/- 0.30 0.008% * 0.6211% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.74 +/- 0.17 0.015% * 0.0635% (0.09 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.39 +/- 0.22 0.010% * 0.0504% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 14.30 +/- 0.23 0.001% * 0.2525% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 10.53 +/- 0.90 0.011% * 0.0312% (0.05 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 17.52 +/- 0.19 0.000% * 0.5142% (0.76 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.96 +/- 1.09 0.005% * 0.0284% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 14.12 +/- 0.51 0.002% * 0.0767% (0.11 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 17.68 +/- 0.53 0.000% * 0.2766% (0.41 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 20.65 +/- 0.38 0.000% * 0.6211% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 21.59 +/- 0.29 0.000% * 0.4081% (0.61 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 16.84 +/- 0.40 0.001% * 0.0767% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 17.45 +/- 0.28 0.000% * 0.0767% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 22.20 +/- 0.34 0.000% * 0.2766% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 18.89 +/- 0.48 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 22.78 +/- 0.80 0.000% * 0.2295% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 27.66 +/- 0.77 0.000% * 0.6714% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.59 +/- 1.04 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 159.2: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.00 99.994% * 96.9751% (0.18 5.16 159.20) = 100.000% kept HA LEU 71 - HN LYS+ 102 15.49 +/- 1.16 0.005% * 0.8827% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 21.93 +/- 1.26 0.001% * 2.1422% (1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.14, residual support = 12.6: O HA1 GLY 101 - HN LYS+ 102 3.32 +/- 0.13 99.907% * 96.2376% (0.61 3.14 12.56) = 100.000% kept HA ALA 34 - HN LYS+ 102 11.53 +/- 1.47 0.070% * 0.4155% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 102 15.67 +/- 1.84 0.011% * 0.2520% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.00 +/- 0.76 0.003% * 0.7723% (0.76 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 20.99 +/- 1.79 0.002% * 1.0017% (0.99 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 18.33 +/- 0.41 0.004% * 0.2810% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 21.10 +/- 1.29 0.002% * 0.3119% (0.31 0.02 0.02) = 0.000% HA CYSS 53 - HN LYS+ 102 25.14 +/- 0.62 0.001% * 0.5722% (0.57 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 21.21 +/- 1.81 0.002% * 0.1559% (0.15 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 750 (3.54, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.14, residual support = 12.6: O HA2 GLY 101 - HN LYS+ 102 3.01 +/- 0.58 99.995% * 97.9873% (0.28 3.14 12.56) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 18.43 +/- 1.68 0.004% * 1.0064% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.39 +/- 0.42 0.001% * 1.0064% (0.45 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 0.0184, residual support = 0.0184: QB GLU- 114 - HN LYS+ 102 16.03 +/- 0.72 28.618% * 12.0512% (0.84 0.02 0.02) = 33.383% kept QB GLU- 15 - HN LYS+ 102 17.62 +/- 1.22 15.989% * 13.6482% (0.95 0.02 0.02) = 21.123% kept HB ILE 19 - HN LYS+ 102 18.24 +/- 1.33 13.036% * 11.0262% (0.76 0.02 0.02) = 13.913% kept HG3 GLN 30 - HN LYS+ 102 17.15 +/- 1.57 19.607% * 3.5976% (0.25 0.02 0.02) = 6.828% kept HG2 PRO 68 - HN LYS+ 102 20.63 +/- 1.10 6.546% * 9.9106% (0.69 0.02 0.02) = 6.280% kept HB2 LYS+ 111 - HN LYS+ 102 22.04 +/- 0.72 4.228% * 12.9393% (0.90 0.02 0.02) = 5.296% kept HB3 PRO 68 - HN LYS+ 102 20.64 +/- 0.76 6.025% * 8.7509% (0.61 0.02 0.02) = 5.104% kept HB2 GLN 17 - HN LYS+ 102 22.99 +/- 1.02 3.135% * 13.6482% (0.95 0.02 0.02) = 4.141% HB3 GLU- 25 - HN LYS+ 102 23.57 +/- 1.74 2.816% * 14.4279% (1.00 0.02 0.02) = 3.932% Distance limit 4.74 A violated in 20 structures by 8.29 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.67, residual support = 159.2: O QB LYS+ 102 - HN LYS+ 102 2.55 +/- 0.10 99.382% * 97.6637% (0.98 4.67 159.20) = 99.999% kept HG12 ILE 103 - HN LYS+ 102 6.14 +/- 0.48 0.566% * 0.1913% (0.45 0.02 22.56) = 0.001% HB VAL 41 - HN LYS+ 102 9.96 +/- 1.75 0.045% * 0.2588% (0.61 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 102 13.59 +/- 1.37 0.005% * 0.3826% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 17.32 +/- 0.52 0.001% * 0.3416% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 20.53 +/- 0.52 0.000% * 0.3938% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.50 +/- 0.47 0.000% * 0.4182% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 21.18 +/- 0.87 0.000% * 0.0950% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 23.05 +/- 1.05 0.000% * 0.1601% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.99 +/- 0.52 0.000% * 0.0950% (0.22 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.42, 7.76, 120.90 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 4.08, residual support = 137.6: HG2 LYS+ 102 - HN LYS+ 102 3.59 +/- 0.39 75.546% * 62.0811% (0.28 4.38 159.20) = 86.391% kept QB LEU 98 - HN LYS+ 102 4.93 +/- 1.06 24.325% * 30.3683% (0.28 2.14 0.59) = 13.607% kept HD3 LYS+ 121 - HN LYS+ 102 12.14 +/- 1.19 0.066% * 0.5771% (0.57 0.02 0.02) = 0.001% HG LEU 73 - HN LYS+ 102 13.77 +/- 1.27 0.029% * 0.3826% (0.38 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 15.45 +/- 1.00 0.013% * 0.7790% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 19.66 +/- 1.95 0.004% * 1.0170% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 18.56 +/- 1.12 0.005% * 0.5771% (0.57 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 20.04 +/- 0.37 0.003% * 1.0170% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 20.46 +/- 0.61 0.002% * 0.9141% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 21.29 +/- 1.65 0.002% * 1.0103% (0.99 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 20.70 +/- 1.37 0.002% * 0.7402% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 20.83 +/- 1.16 0.002% * 0.5363% (0.53 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.832, support = 0.508, residual support = 0.239: QD2 LEU 104 - HN LYS+ 102 3.88 +/- 0.38 85.897% * 30.5936% (0.95 0.21 0.18) = 85.215% kept QD1 LEU 98 - HN LYS+ 102 6.27 +/- 0.80 7.624% * 58.8737% (0.18 2.23 0.59) = 14.555% kept QG1 VAL 41 - HN LYS+ 102 7.00 +/- 1.33 5.756% * 1.0275% (0.34 0.02 0.02) = 0.192% QG1 VAL 43 - HN LYS+ 102 9.30 +/- 1.02 0.685% * 1.5848% (0.53 0.02 0.02) = 0.035% QD1 ILE 19 - HN LYS+ 102 16.38 +/- 1.27 0.020% * 3.0055% (1.00 0.02 0.02) = 0.002% QG2 VAL 18 - HN LYS+ 102 17.61 +/- 0.86 0.012% * 2.3020% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.84 +/- 0.88 0.006% * 2.6129% (0.87 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 1 structures by 0.01 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.05, residual support = 31.9: O HA ILE 89 - HN GLN 90 2.25 +/- 0.05 99.997% * 98.6096% (0.61 6.05 31.88) = 100.000% kept HB THR 118 - HN GLN 90 16.16 +/- 0.55 0.001% * 0.5084% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 90 13.50 +/- 0.28 0.002% * 0.0941% (0.18 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 23.49 +/- 0.49 0.000% * 0.2410% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 25.26 +/- 0.62 0.000% * 0.3260% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 27.97 +/- 1.71 0.000% * 0.2210% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.17, residual support = 87.2: QG GLN 90 - HN GLN 90 3.60 +/- 0.32 92.257% * 97.5979% (0.90 5.17 87.19) = 99.978% kept HG3 MET 92 - HN GLN 90 5.83 +/- 0.68 7.658% * 0.2555% (0.61 0.02 0.02) = 0.022% HB2 ASP- 44 - HN GLN 90 13.13 +/- 0.44 0.043% * 0.3058% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 17.32 +/- 0.38 0.008% * 0.3518% (0.84 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 14.49 +/- 0.51 0.025% * 0.1050% (0.25 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 19.41 +/- 0.54 0.004% * 0.4174% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 22.04 +/- 0.42 0.002% * 0.3058% (0.73 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 23.69 +/- 1.24 0.001% * 0.2555% (0.61 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 25.43 +/- 1.28 0.001% * 0.3219% (0.76 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 32.67 +/- 2.08 0.000% * 0.0834% (0.20 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.56, residual support = 87.2: O HB3 GLN 90 - HN GLN 90 2.53 +/- 0.38 99.635% * 96.8464% (0.92 5.56 87.19) = 99.999% kept HB2 MET 92 - HN GLN 90 7.51 +/- 0.26 0.231% * 0.1417% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 90 8.88 +/- 0.43 0.075% * 0.3700% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 90 9.70 +/- 0.39 0.043% * 0.3643% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 13.82 +/- 0.43 0.005% * 0.2593% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 90 14.61 +/- 0.37 0.004% * 0.3274% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 14.95 +/- 0.41 0.004% * 0.2885% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 18.86 +/- 0.39 0.001% * 0.2741% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 18.32 +/- 0.27 0.001% * 0.1986% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 21.17 +/- 0.29 0.000% * 0.3274% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 26.10 +/- 0.69 0.000% * 0.2741% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 22.34 +/- 0.38 0.000% * 0.0840% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 28.15 +/- 0.61 0.000% * 0.2442% (0.65 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 6.42, residual support = 31.9: QG2 ILE 89 - HN GLN 90 3.33 +/- 0.30 100.000% *100.0000% (0.65 6.42 31.88) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 5.5, residual support = 31.9: QD1 ILE 89 - HN GLN 90 4.31 +/- 0.07 98.526% * 99.5141% (0.49 5.50 31.88) = 99.997% kept QG2 VAL 83 - HN GLN 90 9.33 +/- 0.33 0.991% * 0.1855% (0.25 0.02 0.02) = 0.002% QG2 VAL 75 - HN GLN 90 10.93 +/- 0.31 0.380% * 0.1855% (0.25 0.02 0.02) = 0.001% QG2 VAL 42 - HN GLN 90 13.54 +/- 0.26 0.103% * 0.1148% (0.15 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 7.45: O HA ALA 88 - HN ILE 89 3.15 +/- 0.05 96.250% * 97.1642% (0.99 4.12 7.45) = 99.996% kept QB SER 85 - HN ILE 89 5.45 +/- 0.14 3.642% * 0.1059% (0.22 0.02 0.02) = 0.004% HB2 SER 82 - HN ILE 89 10.26 +/- 0.29 0.082% * 0.3079% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 15.22 +/- 0.29 0.008% * 0.4128% (0.87 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 15.60 +/- 0.25 0.007% * 0.4593% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 18.74 +/- 0.44 0.002% * 0.4665% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 18.32 +/- 0.20 0.002% * 0.2694% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 19.01 +/- 0.26 0.002% * 0.2504% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 21.56 +/- 0.32 0.001% * 0.1786% (0.38 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 20.43 +/- 0.29 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 21.69 +/- 0.35 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 24.42 +/- 0.28 0.000% * 0.1323% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 25.60 +/- 0.20 0.000% * 0.1059% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 6.01, residual support = 211.1: O HA ILE 89 - HN ILE 89 2.83 +/- 0.02 99.995% * 98.3589% (0.34 6.01 211.11) = 100.000% kept HB THR 118 - HN ILE 89 17.48 +/- 0.40 0.002% * 0.6967% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 17.77 +/- 0.23 0.002% * 0.2136% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 22.33 +/- 0.61 0.000% * 0.3273% (0.34 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 20.92 +/- 0.46 0.001% * 0.2136% (0.22 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 26.08 +/- 2.02 0.000% * 0.1899% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.58, residual support = 211.1: O HB ILE 89 - HN ILE 89 2.53 +/- 0.03 99.898% * 98.9050% (0.45 5.58 211.11) = 100.000% kept HB VAL 43 - HN ILE 89 8.50 +/- 0.39 0.071% * 0.4158% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HN ILE 89 9.94 +/- 0.55 0.030% * 0.3543% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 17.67 +/- 0.30 0.001% * 0.3249% (0.41 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.7, residual support = 211.1: HG12 ILE 89 - HN ILE 89 1.93 +/- 0.01 99.963% * 97.8929% (0.76 5.70 211.11) = 100.000% kept QB ALA 91 - HN ILE 89 7.26 +/- 0.13 0.036% * 0.1388% (0.31 0.02 7.94) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.58 +/- 0.24 0.001% * 0.3901% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 15.13 +/- 0.63 0.000% * 0.3089% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 19.55 +/- 0.32 0.000% * 0.3756% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 19.95 +/- 0.83 0.000% * 0.4033% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 19.33 +/- 0.35 0.000% * 0.2909% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 18.41 +/- 0.39 0.000% * 0.1388% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 23.56 +/- 0.79 0.000% * 0.0609% (0.14 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 211.1: QG2 ILE 89 - HN ILE 89 3.72 +/- 0.01 98.136% * 99.7794% (1.00 6.15 211.11) = 99.997% kept QG1 VAL 83 - HN ILE 89 7.59 +/- 0.73 1.847% * 0.1706% (0.53 0.02 0.02) = 0.003% QD1 LEU 104 - HN ILE 89 15.76 +/- 0.52 0.018% * 0.0500% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.53, residual support = 211.1: HG13 ILE 89 - HN ILE 89 3.05 +/- 0.13 100.000% *100.0000% (0.90 5.53 211.11) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 11.4: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.980% * 91.6032% (0.84 1.63 11.42) = 100.000% kept HB2 SER 82 - HN ALA 88 9.44 +/- 0.50 0.018% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 17.53 +/- 0.21 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 18.38 +/- 0.48 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.58 +/- 0.28 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 18.99 +/- 0.28 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.05 +/- 0.21 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 21.67 +/- 0.37 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 21.53 +/- 0.32 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 23.79 +/- 0.40 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 1.9, residual support = 11.4: O QB ALA 88 - HN ALA 88 2.90 +/- 0.04 96.782% * 91.4681% (0.73 1.90 11.42) = 99.991% kept QB ALA 84 - HN ALA 88 5.24 +/- 0.14 2.827% * 0.2044% (0.15 0.02 0.02) = 0.007% QG2 THR 77 - HN ALA 88 7.68 +/- 0.31 0.290% * 0.4519% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 9.88 +/- 0.44 0.064% * 0.9100% (0.69 0.02 0.02) = 0.001% HB2 LEU 31 - HN ALA 88 14.59 +/- 0.37 0.006% * 1.1065% (0.84 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 12.05 +/- 0.60 0.020% * 0.2949% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 16.38 +/- 0.75 0.003% * 1.1881% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.73 +/- 0.25 0.006% * 0.5939% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 20.01 +/- 0.28 0.001% * 1.3248% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 22.32 +/- 0.60 0.000% * 1.2985% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 20.72 +/- 0.42 0.001% * 0.7500% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 26.43 +/- 0.84 0.000% * 0.4089% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 65.7: O HB2 TRP 87 - HN TRP 87 3.57 +/- 0.02 99.963% * 99.1873% (0.73 3.84 65.66) = 100.000% kept HB THR 46 - HN TRP 87 13.71 +/- 0.33 0.031% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 19.25 +/- 0.53 0.004% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 24.41 +/- 0.47 0.001% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.81, residual support = 22.3: HB2 ASP- 86 - HN TRP 87 3.20 +/- 0.03 99.936% * 97.3997% (0.80 3.81 22.33) = 100.000% kept HB2 ASN 28 - HN TRP 87 14.05 +/- 0.44 0.014% * 0.6383% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 13.76 +/- 0.28 0.016% * 0.3358% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 12.78 +/- 0.25 0.025% * 0.0985% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 18.25 +/- 0.98 0.003% * 0.6256% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 16.48 +/- 0.49 0.005% * 0.2862% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 24.60 +/- 0.83 0.000% * 0.6160% (0.97 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 65.7: O HB3 TRP 87 - HN TRP 87 2.34 +/- 0.03 99.999% * 99.1360% (1.00 3.37 65.66) = 100.000% kept HG2 GLU- 25 - HN TRP 87 16.09 +/- 0.62 0.001% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 25.22 +/- 0.49 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.15, residual support = 4.89: QB ALA 88 - HN TRP 87 4.45 +/- 0.04 93.818% * 96.5432% (0.53 2.15 4.89) = 99.898% kept QG2 THR 77 - HN TRP 87 7.10 +/- 0.30 5.907% * 1.5328% (0.90 0.02 0.02) = 0.100% QG2 THR 23 - HN TRP 87 13.44 +/- 0.39 0.125% * 0.8992% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 13.40 +/- 0.30 0.127% * 0.3805% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 99 - HN TRP 87 19.22 +/- 0.28 0.014% * 0.2637% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 21.09 +/- 0.59 0.008% * 0.3805% (0.22 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.853, support = 1.54, residual support = 15.5: QD1 ILE 89 - HN TRP 87 5.10 +/- 0.11 27.907% * 75.6021% (0.76 2.31 13.57) = 55.604% kept QG2 VAL 83 - HN TRP 87 4.35 +/- 0.17 71.187% * 23.6541% (0.97 0.57 17.92) = 44.378% kept QD2 LEU 31 - HN TRP 87 9.05 +/- 0.35 0.906% * 0.7438% (0.87 0.02 2.24) = 0.018% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 775 (0.10, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 0.926, residual support = 17.9: QG2 VAL 83 - HE1 TRP 87 2.31 +/- 0.43 99.587% * 96.6222% (0.45 0.93 17.92) = 99.986% kept QD1 ILE 89 - HE1 TRP 87 6.54 +/- 0.15 0.413% * 3.3778% (0.73 0.02 13.57) = 0.014% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.3: QB SER 85 - HN ASP- 86 2.91 +/- 0.11 95.956% * 96.0041% (0.76 3.33 13.32) = 99.986% kept HA ALA 88 - HN ASP- 86 5.59 +/- 0.06 1.957% * 0.5179% (0.69 0.02 0.02) = 0.011% HB2 SER 82 - HN ASP- 86 5.76 +/- 0.55 2.038% * 0.1163% (0.15 0.02 0.02) = 0.003% HB THR 94 - HN ASP- 86 10.94 +/- 0.19 0.035% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 16.98 +/- 0.51 0.003% * 0.5475% (0.73 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 14.28 +/- 0.27 0.007% * 0.1679% (0.22 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.35 +/- 0.30 0.002% * 0.6762% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 16.51 +/- 0.18 0.003% * 0.3380% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.70 +/- 0.37 0.000% * 0.6297% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 27.09 +/- 0.30 0.000% * 0.5762% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 29.04 +/- 0.46 0.000% * 0.3100% (0.41 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 10.8: HA VAL 83 - HN ASP- 86 2.99 +/- 0.03 99.992% * 95.3192% (0.61 2.25 10.83) = 100.000% kept HA GLN 30 - HN ASP- 86 17.11 +/- 0.39 0.003% * 0.8473% (0.61 0.02 0.02) = 0.000% HB2 CYSS 53 - HN ASP- 86 18.90 +/- 0.94 0.002% * 1.3481% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 18.26 +/- 0.39 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 19.72 +/- 0.55 0.001% * 0.7909% (0.57 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 25.34 +/- 0.46 0.000% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 41.0: O HB2 ASP- 86 - HN ASP- 86 2.45 +/- 0.14 99.990% * 98.4819% (0.98 4.87 40.96) = 100.000% kept HB2 ASN 28 - HN ASP- 86 13.48 +/- 0.44 0.004% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.26 +/- 0.22 0.004% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 17.14 +/- 0.48 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 18.74 +/- 1.05 0.001% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 25.84 +/- 0.96 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 779 (2.46, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.56, residual support = 41.0: O HB3 ASP- 86 - HN ASP- 86 2.73 +/- 0.48 99.970% * 96.0954% (0.41 3.56 40.96) = 100.000% kept HG3 MET 96 - HN ASP- 86 11.73 +/- 0.59 0.027% * 1.3022% (0.99 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 86 18.25 +/- 0.31 0.002% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 22.25 +/- 0.51 0.001% * 1.1397% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 26.70 +/- 0.48 0.000% * 1.0974% (0.84 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 16.0: O QB SER 85 - HN SER 85 2.20 +/- 0.15 99.272% * 95.7836% (0.76 3.15 16.03) = 99.998% kept HA ALA 88 - HN SER 85 5.99 +/- 0.15 0.277% * 0.5465% (0.69 0.02 0.02) = 0.002% HB2 SER 82 - HN SER 85 5.58 +/- 0.15 0.434% * 0.1227% (0.15 0.02 0.75) = 0.001% HB THR 94 - HN SER 85 10.07 +/- 0.21 0.012% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 12.21 +/- 0.27 0.004% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 14.33 +/- 0.19 0.001% * 0.3567% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 16.37 +/- 0.32 0.001% * 0.7135% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 18.49 +/- 0.47 0.000% * 0.5777% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.48 +/- 0.32 0.000% * 0.6645% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.04 +/- 0.24 0.000% * 0.6080% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 29.18 +/- 0.44 0.000% * 0.3271% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.27, residual support = 17.3: O HA ALA 84 - HN SER 85 3.59 +/- 0.01 99.782% * 96.1666% (0.49 3.27 17.33) = 99.999% kept HA VAL 75 - HN SER 85 10.26 +/- 0.23 0.186% * 0.6361% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN SER 85 14.80 +/- 0.51 0.021% * 0.3732% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN SER 85 17.35 +/- 0.25 0.008% * 0.8305% (0.69 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 23.25 +/- 0.48 0.001% * 0.7333% (0.61 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 25.14 +/- 0.40 0.001% * 0.9240% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 23.47 +/- 0.35 0.001% * 0.3362% (0.28 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.27, residual support = 17.3: QB ALA 84 - HN SER 85 2.78 +/- 0.05 99.154% * 95.1950% (1.00 3.27 17.33) = 99.997% kept HB3 LEU 80 - HN SER 85 6.31 +/- 0.48 0.809% * 0.3072% (0.53 0.02 0.02) = 0.003% HB3 PRO 93 - HN SER 85 13.77 +/- 0.24 0.007% * 0.5839% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN SER 85 14.24 +/- 0.57 0.006% * 0.5635% (0.97 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 14.69 +/- 0.21 0.005% * 0.4462% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 13.46 +/- 0.34 0.008% * 0.2191% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 15.65 +/- 0.83 0.003% * 0.3541% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 14.37 +/- 0.40 0.005% * 0.2191% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 17.74 +/- 0.24 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 18.30 +/- 0.72 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.57 +/- 0.50 0.000% * 0.3777% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 20.88 +/- 1.03 0.001% * 0.2400% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.35 +/- 0.83 0.001% * 0.1456% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 24.37 +/- 0.48 0.000% * 0.2842% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 28.54 +/- 0.72 0.000% * 0.5236% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 26.53 +/- 0.90 0.000% * 0.1802% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 4.02, residual support = 17.2: O HA ALA 84 - HN ALA 84 2.75 +/- 0.01 99.760% * 96.8649% (0.49 4.03 17.16) = 99.999% kept HA VAL 75 - HN ALA 84 7.57 +/- 0.24 0.233% * 0.5202% (0.53 0.02 0.02) = 0.001% HB2 TRP 49 - HN ALA 84 16.77 +/- 0.14 0.002% * 0.6792% (0.69 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 84 14.83 +/- 0.50 0.004% * 0.3052% (0.31 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 22.64 +/- 0.42 0.000% * 0.5998% (0.61 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 24.06 +/- 0.36 0.000% * 0.7557% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 22.11 +/- 0.34 0.000% * 0.2749% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.08, residual support = 40.2: HB VAL 83 - HN ALA 84 2.72 +/- 0.40 99.889% * 97.7454% (0.99 5.08 40.21) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 10.59 +/- 0.60 0.044% * 0.1596% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 10.15 +/- 0.30 0.055% * 0.0680% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 14.66 +/- 0.28 0.006% * 0.2043% (0.53 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 18.49 +/- 1.04 0.002% * 0.2820% (0.73 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 21.73 +/- 0.53 0.001% * 0.3849% (0.99 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 17.45 +/- 0.58 0.002% * 0.0680% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 23.58 +/- 0.54 0.000% * 0.3673% (0.95 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 23.51 +/- 0.50 0.000% * 0.3747% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 21.01 +/- 1.06 0.001% * 0.0968% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 20.44 +/- 1.03 0.001% * 0.0599% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 29.66 +/- 0.47 0.000% * 0.1890% (0.49 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.92, residual support = 17.2: O QB ALA 84 - HN ALA 84 2.01 +/- 0.06 96.519% * 95.2999% (0.87 3.92 17.16) = 99.994% kept HB3 LEU 80 - HN ALA 84 3.64 +/- 0.48 3.470% * 0.1559% (0.28 0.02 0.02) = 0.006% HB3 LEU 73 - HN ALA 84 11.00 +/- 0.35 0.004% * 0.3627% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 12.49 +/- 0.28 0.002% * 0.5028% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 13.19 +/- 0.57 0.001% * 0.4285% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.84 +/- 0.25 0.001% * 0.2729% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 15.58 +/- 0.84 0.000% * 0.4863% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 12.63 +/- 0.34 0.002% * 0.0982% (0.18 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 15.92 +/- 0.26 0.000% * 0.3174% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.23 +/- 0.87 0.000% * 0.2729% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 20.83 +/- 1.01 0.000% * 0.3851% (0.69 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 19.93 +/- 0.55 0.000% * 0.2104% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.94 +/- 0.38 0.000% * 0.4285% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 24.34 +/- 0.94 0.000% * 0.3174% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 27.61 +/- 0.71 0.000% * 0.3627% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 25.11 +/- 1.84 0.000% * 0.0982% (0.18 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.60, 7.58, 119.96 ppm): 6 chemical-shift based assignments, quality = 0.686, support = 5.73, residual support = 40.2: QG1 VAL 83 - HN ALA 84 3.57 +/- 0.74 85.909% * 97.9718% (0.69 5.74 40.21) = 99.922% kept QD2 LEU 80 - HN ALA 84 5.10 +/- 0.23 13.789% * 0.4703% (0.95 0.02 0.02) = 0.077% QD1 LEU 73 - HN ALA 84 9.91 +/- 0.48 0.273% * 0.3015% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 15.65 +/- 0.29 0.017% * 0.3015% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 17.91 +/- 0.62 0.007% * 0.4960% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 19.21 +/- 0.31 0.005% * 0.4589% (0.92 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.17, residual support = 40.2: QG2 VAL 83 - HN ALA 84 3.28 +/- 0.43 96.166% * 99.2810% (0.76 6.17 40.21) = 99.993% kept QD1 ILE 89 - HN ALA 84 6.56 +/- 0.15 1.982% * 0.2050% (0.49 0.02 11.85) = 0.004% QG2 VAL 43 - HN ALA 84 6.67 +/- 0.20 1.639% * 0.0938% (0.22 0.02 0.02) = 0.002% QD2 LEU 31 - HN ALA 84 9.37 +/- 0.33 0.213% * 0.4202% (1.00 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 21.7: HB2 SER 82 - HN VAL 83 3.38 +/- 0.24 99.729% * 97.0139% (0.75 4.10 21.67) = 99.999% kept HA ALA 88 - HN VAL 83 9.54 +/- 0.11 0.213% * 0.2677% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 14.65 +/- 0.34 0.016% * 0.4635% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 14.19 +/- 0.17 0.020% * 0.3786% (0.60 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.28 +/- 0.46 0.009% * 0.2488% (0.40 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 18.16 +/- 0.39 0.004% * 0.4687% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.27 +/- 0.49 0.003% * 0.4241% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 17.98 +/- 0.40 0.005% * 0.1613% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 21.68 +/- 0.40 0.002% * 0.2868% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 27.45 +/- 0.32 0.000% * 0.2868% (0.46 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 4.74, residual support = 87.8: O HA VAL 83 - HN VAL 83 2.84 +/- 0.01 99.992% * 97.7221% (0.46 4.74 87.75) = 100.000% kept HA GLN 30 - HN VAL 83 15.39 +/- 0.42 0.004% * 0.4123% (0.46 0.02 0.02) = 0.000% HB2 CYSS 53 - HN VAL 83 17.99 +/- 0.85 0.002% * 0.6561% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 17.87 +/- 0.45 0.002% * 0.3577% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 21.05 +/- 0.55 0.001% * 0.3849% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 24.89 +/- 0.53 0.000% * 0.4670% (0.52 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.81, residual support = 87.8: O HB VAL 83 - HN VAL 83 2.35 +/- 0.28 99.983% * 97.6232% (0.75 4.81 87.75) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 12.27 +/- 0.66 0.008% * 0.1683% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 12.57 +/- 0.29 0.006% * 0.0717% (0.13 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 16.99 +/- 0.33 0.001% * 0.2154% (0.40 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 19.33 +/- 1.07 0.001% * 0.2973% (0.55 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 21.86 +/- 0.55 0.000% * 0.4057% (0.75 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 24.88 +/- 0.60 0.000% * 0.3951% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 19.20 +/- 0.60 0.000% * 0.0717% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 25.66 +/- 0.55 0.000% * 0.3872% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 23.58 +/- 1.06 0.000% * 0.1021% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 22.99 +/- 1.03 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 31.74 +/- 0.44 0.000% * 0.1993% (0.37 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.01 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.186, support = 0.0198, residual support = 0.0198: HB2 LEU 80 - HN VAL 83 3.54 +/- 0.66 99.643% * 2.8578% (0.19 0.02 0.02) = 99.048% kept HB3 LEU 73 - HN VAL 83 11.76 +/- 0.41 0.150% * 9.9416% (0.65 0.02 0.02) = 0.518% QB LEU 98 - HN VAL 83 13.88 +/- 0.38 0.056% * 7.8727% (0.52 0.02 0.02) = 0.152% HB3 LYS+ 74 - HN VAL 83 13.18 +/- 0.35 0.074% * 4.7118% (0.31 0.02 0.02) = 0.121% HB VAL 42 - HN VAL 83 17.46 +/- 0.34 0.013% * 10.5799% (0.70 0.02 0.02) = 0.048% HG3 LYS+ 33 - HN VAL 83 19.19 +/- 1.02 0.008% * 11.0607% (0.73 0.02 0.02) = 0.031% HG3 LYS+ 106 - HN VAL 83 17.50 +/- 0.84 0.012% * 7.4142% (0.49 0.02 0.02) = 0.031% HB3 PRO 93 - HN VAL 83 14.82 +/- 0.34 0.035% * 1.7684% (0.12 0.02 0.02) = 0.021% HG3 LYS+ 102 - HN VAL 83 21.73 +/- 1.09 0.004% * 9.5730% (0.63 0.02 0.02) = 0.012% QB ALA 12 - HN VAL 83 25.23 +/- 2.03 0.002% * 10.5799% (0.70 0.02 0.02) = 0.008% HG3 LYS+ 65 - HN VAL 83 25.89 +/- 1.05 0.001% * 10.5799% (0.70 0.02 0.02) = 0.005% HB2 LYS+ 112 - HN VAL 83 26.49 +/- 0.38 0.001% * 8.7588% (0.58 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN VAL 83 24.75 +/- 0.55 0.002% * 4.3014% (0.28 0.02 0.02) = 0.002% Distance limit 3.99 A violated in 4 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 5.38, residual support = 87.8: QG1 VAL 83 - HN VAL 83 2.28 +/- 0.12 98.715% * 99.2407% (0.75 5.38 87.75) = 99.998% kept QD2 LEU 80 - HN VAL 83 4.78 +/- 0.19 1.229% * 0.1530% (0.31 0.02 0.02) = 0.002% QG2 ILE 89 - HN VAL 83 7.99 +/- 0.16 0.056% * 0.2258% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 19.09 +/- 0.62 0.000% * 0.2408% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 21.20 +/- 0.30 0.000% * 0.1397% (0.28 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 793 (0.09, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.34, residual support = 87.8: QG2 VAL 83 - HN VAL 83 3.59 +/- 0.39 99.089% * 99.4031% (0.74 5.34 87.75) = 99.997% kept QD1 ILE 89 - HN VAL 83 8.50 +/- 0.15 0.618% * 0.3665% (0.73 0.02 0.02) = 0.002% QD2 LEU 31 - HN VAL 83 9.65 +/- 0.40 0.292% * 0.2304% (0.46 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.01, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.04, residual support = 33.5: O HB2 SER 82 - HN SER 82 2.76 +/- 0.68 99.906% * 96.6571% (0.87 4.04 33.55) = 100.000% kept HA ALA 88 - HN SER 82 10.45 +/- 0.14 0.068% * 0.1534% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 13.50 +/- 0.18 0.014% * 0.2685% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 16.75 +/- 0.40 0.004% * 0.5219% (0.95 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 20.02 +/- 0.35 0.001% * 0.5093% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 21.71 +/- 0.52 0.001% * 0.5505% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 18.77 +/- 0.49 0.002% * 0.1376% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 24.15 +/- 0.36 0.000% * 0.4948% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 17.75 +/- 0.37 0.003% * 0.0747% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 28.99 +/- 0.32 0.000% * 0.4948% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.38 +/- 0.94 0.000% * 0.1376% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.44, residual support = 33.5: O HB3 SER 82 - HN SER 82 2.61 +/- 0.41 99.977% * 95.8858% (0.69 3.44 33.55) = 100.000% kept HA ILE 89 - HN SER 82 11.48 +/- 0.16 0.019% * 0.8124% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 17.65 +/- 0.39 0.001% * 0.1608% (0.20 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 23.70 +/- 0.55 0.000% * 0.7841% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 17.71 +/- 0.42 0.001% * 0.1254% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.24 +/- 0.70 0.000% * 0.8124% (1.00 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 25.05 +/- 0.35 0.000% * 0.6506% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 26.18 +/- 2.34 0.000% * 0.7685% (0.95 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 4.37, residual support = 11.9: QB LYS+ 81 - HN SER 82 2.83 +/- 0.11 99.968% * 96.2074% (0.97 4.37 11.88) = 100.000% kept HB3 GLN 90 - HN SER 82 12.99 +/- 0.61 0.011% * 0.4212% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 13.15 +/- 0.39 0.011% * 0.1712% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 15.04 +/- 0.48 0.005% * 0.2400% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN SER 82 17.48 +/- 0.44 0.002% * 0.4472% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 18.25 +/- 0.64 0.001% * 0.3958% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 20.21 +/- 0.51 0.001% * 0.3134% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 22.07 +/- 0.24 0.000% * 0.3958% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 22.62 +/- 0.49 0.000% * 0.3487% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 22.82 +/- 0.45 0.000% * 0.3313% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 26.75 +/- 0.58 0.000% * 0.3313% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 30.94 +/- 0.40 0.000% * 0.2952% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 28.58 +/- 0.48 0.000% * 0.1016% (0.22 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 798 (0.61, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 4.52, residual support = 21.7: QG1 VAL 83 - HN SER 82 4.26 +/- 0.06 87.202% * 98.5321% (0.95 4.53 21.67) = 99.955% kept QD2 LEU 80 - HN SER 82 6.00 +/- 0.24 11.593% * 0.3162% (0.69 0.02 0.02) = 0.043% QG2 ILE 89 - HN SER 82 8.95 +/- 0.18 1.039% * 0.1570% (0.34 0.02 0.02) = 0.002% QD1 LEU 73 - HN SER 82 12.48 +/- 0.51 0.143% * 0.1421% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 21.21 +/- 0.63 0.006% * 0.4128% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 18.97 +/- 0.33 0.011% * 0.1421% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 22.45 +/- 0.30 0.004% * 0.2978% (0.65 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.18, residual support = 101.0: O QB LYS+ 81 - HN LYS+ 81 2.41 +/- 0.22 99.982% * 96.7803% (0.97 5.18 100.96) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 12.99 +/- 0.48 0.005% * 0.3575% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 11.62 +/- 0.35 0.009% * 0.1454% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 15.08 +/- 0.41 0.002% * 0.2038% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 17.68 +/- 0.42 0.001% * 0.3797% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.47 +/- 0.59 0.001% * 0.3360% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 20.54 +/- 0.23 0.000% * 0.3360% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 20.61 +/- 0.47 0.000% * 0.2813% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 21.01 +/- 0.49 0.000% * 0.2661% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 22.55 +/- 0.47 0.000% * 0.2960% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 27.49 +/- 0.55 0.000% * 0.2813% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 30.30 +/- 0.37 0.000% * 0.2506% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 27.00 +/- 0.47 0.000% * 0.0862% (0.22 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.87, residual support = 101.0: QG LYS+ 81 - HN LYS+ 81 2.29 +/- 0.35 99.994% * 98.7541% (0.97 4.87 100.96) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 12.64 +/- 0.62 0.005% * 0.1434% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 19.23 +/- 1.64 0.000% * 0.3880% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.82 +/- 0.35 0.000% * 0.3976% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 21.26 +/- 0.59 0.000% * 0.1297% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 23.83 +/- 0.43 0.000% * 0.0936% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 27.42 +/- 0.42 0.000% * 0.0936% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.58, 7.29, 121.74 ppm): 9 chemical-shift based assignments, quality = 0.306, support = 4.4, residual support = 29.0: QD1 LEU 80 - HN LYS+ 81 4.04 +/- 0.39 85.305% * 19.2318% (0.15 4.08 28.95) = 59.125% kept QD2 LEU 80 - HN LYS+ 81 5.53 +/- 0.34 14.473% * 78.3607% (0.53 4.87 28.95) = 40.872% kept QD1 LEU 73 - HN LYS+ 81 12.45 +/- 0.47 0.098% * 0.5486% (0.90 0.02 0.02) = 0.002% QG2 VAL 41 - HN LYS+ 81 14.59 +/- 0.43 0.039% * 0.1701% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 13.54 +/- 0.28 0.061% * 0.0944% (0.15 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 18.26 +/- 0.29 0.010% * 0.5486% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.26 +/- 0.70 0.006% * 0.5109% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 21.57 +/- 0.29 0.004% * 0.3463% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 21.46 +/- 0.65 0.004% * 0.1888% (0.31 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 1 structures by 0.01 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.56, support = 2.78, residual support = 10.5: HB2 ASP- 78 - HN GLU- 79 3.86 +/- 0.40 37.087% * 69.5171% (0.60 3.51 14.71) = 58.046% kept HB2 ASP- 76 - HN GLU- 79 3.44 +/- 0.49 62.859% * 29.6442% (0.51 1.76 4.62) = 41.954% kept HB2 ASP- 86 - HN GLU- 79 11.66 +/- 0.23 0.042% * 0.0547% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.24 +/- 0.38 0.008% * 0.1660% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.01 +/- 1.39 0.002% * 0.2125% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 22.26 +/- 1.24 0.001% * 0.1123% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.58 +/- 0.53 0.000% * 0.2932% (0.44 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.0941, support = 3.97, residual support = 53.6: O HB2 GLU- 79 - HN GLU- 79 2.81 +/- 0.13 99.985% * 92.1322% (0.09 3.97 53.62) = 100.000% kept HG2 PRO 52 - HN GLU- 79 13.04 +/- 0.22 0.010% * 1.3494% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 15.52 +/- 0.50 0.004% * 1.9471% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 23.23 +/- 0.66 0.000% * 2.4101% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 20.86 +/- 0.18 0.001% * 1.0267% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 26.21 +/- 0.33 0.000% * 0.6701% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 27.10 +/- 0.54 0.000% * 0.4644% (0.09 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.82, residual support = 53.6: O HB3 GLU- 79 - HN GLU- 79 2.74 +/- 0.12 99.987% * 98.1804% (0.59 3.82 53.62) = 100.000% kept HB2 GLN 90 - HN GLU- 79 13.10 +/- 0.50 0.009% * 0.4066% (0.47 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 79 17.41 +/- 0.36 0.002% * 0.4912% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 17.04 +/- 0.66 0.002% * 0.3012% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 22.55 +/- 0.33 0.000% * 0.5274% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 27.62 +/- 0.45 0.000% * 0.0932% (0.11 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 37.2: O HB3 ASP- 78 - HN ASP- 78 2.65 +/- 0.42 99.391% * 97.1568% (0.49 3.95 37.24) = 99.994% kept QE LYS+ 74 - HN ASP- 78 8.42 +/- 1.65 0.308% * 0.9901% (0.98 0.02 0.02) = 0.003% QB CYSS 50 - HN ASP- 78 7.43 +/- 0.19 0.299% * 0.9748% (0.97 0.02 0.02) = 0.003% HB2 PHE 72 - HN ASP- 78 16.93 +/- 0.21 0.002% * 0.2249% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.49 +/- 0.34 0.000% * 0.6534% (0.65 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.969, support = 4.95, residual support = 34.7: O HB2 ASP- 78 - HN ASP- 78 2.44 +/- 0.35 91.801% * 52.3660% (0.98 4.93 37.24) = 92.558% kept HB2 ASP- 76 - HN ASP- 78 4.06 +/- 0.53 8.191% * 47.1840% (0.84 5.21 3.27) = 7.442% kept HB2 ASP- 86 - HN ASP- 78 12.82 +/- 0.22 0.006% * 0.0293% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.09 +/- 0.42 0.001% * 0.0891% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 19.92 +/- 1.34 0.000% * 0.1140% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 21.53 +/- 1.20 0.000% * 0.0602% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.59 +/- 0.41 0.000% * 0.1573% (0.73 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 821 (3.59, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.6, residual support = 28.3: O HA THR 77 - HN ASP- 78 3.49 +/- 0.04 99.856% * 99.6613% (0.92 4.60 28.33) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.61 +/- 0.27 0.075% * 0.1171% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 11.91 +/- 0.36 0.064% * 0.1171% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 18.59 +/- 0.25 0.004% * 0.1045% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.39, residual support = 3.27: HA ASP- 76 - HN ASP- 78 3.58 +/- 0.11 99.999% * 99.6374% (0.95 2.39 3.27) = 100.000% kept HA LEU 67 - HN ASP- 78 24.77 +/- 0.37 0.001% * 0.3626% (0.41 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 823 (3.58, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.03, residual support = 37.7: O HA THR 77 - HN THR 77 2.80 +/- 0.02 99.920% * 99.4304% (0.98 4.03 37.74) = 100.000% kept HD2 PRO 93 - HN THR 77 9.92 +/- 0.24 0.051% * 0.2848% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 10.96 +/- 0.32 0.029% * 0.2848% (0.57 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 824 (2.90, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.929, support = 3.48, residual support = 15.9: HB2 ASP- 76 - HN THR 77 4.46 +/- 0.22 61.062% * 60.1831% (1.00 3.64 10.72) = 70.630% kept HB2 ASP- 78 - HN THR 77 4.85 +/- 0.39 38.892% * 39.2905% (0.76 3.10 28.33) = 29.370% kept HB2 ASN 28 - HN THR 77 16.27 +/- 0.36 0.027% * 0.0581% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 18.48 +/- 1.29 0.013% * 0.0827% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.26 +/- 0.44 0.002% * 0.3200% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 22.34 +/- 0.54 0.004% * 0.0656% (0.20 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.564, support = 3.62, residual support = 10.7: HB3 ASP- 76 - HN THR 77 4.07 +/- 0.27 68.986% * 95.2549% (0.57 3.64 10.72) = 99.579% kept HG3 MET 92 - HN THR 77 4.95 +/- 0.89 29.694% * 0.9250% (1.00 0.02 0.02) = 0.416% HB2 ASP- 44 - HN THR 77 8.61 +/- 0.46 0.855% * 0.1831% (0.20 0.02 0.02) = 0.002% QG GLN 90 - HN THR 77 9.79 +/- 0.26 0.365% * 0.3155% (0.34 0.02 0.02) = 0.002% HB3 PHE 72 - HN THR 77 13.20 +/- 0.23 0.060% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 77 16.61 +/- 0.43 0.016% * 0.9067% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 18.39 +/- 0.26 0.008% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 20.79 +/- 0.46 0.004% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.86 +/- 1.18 0.005% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 19.85 +/- 1.04 0.005% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.16 +/- 0.88 0.001% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.03, residual support = 37.7: QG2 THR 77 - HN THR 77 2.00 +/- 0.17 99.830% * 96.1004% (0.61 4.03 37.74) = 99.999% kept HB3 LEU 80 - HN THR 77 6.02 +/- 0.34 0.155% * 0.3230% (0.41 0.02 0.27) = 0.001% QB ALA 88 - HN THR 77 11.28 +/- 0.20 0.004% * 0.7432% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 9.54 +/- 0.45 0.010% * 0.1749% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 15.62 +/- 0.47 0.000% * 0.5083% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 16.44 +/- 0.20 0.000% * 0.4448% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.60 +/- 0.51 0.000% * 0.2425% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 23.28 +/- 0.28 0.000% * 0.7046% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 25.75 +/- 0.42 0.000% * 0.7582% (0.97 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.61, residual support = 3.84: QB ALA 47 - HN THR 77 4.23 +/- 0.06 99.583% * 98.6327% (0.90 2.61 3.84) = 99.998% kept QG1 VAL 42 - HN THR 77 11.09 +/- 0.18 0.310% * 0.6740% (0.80 0.02 0.02) = 0.002% QB ALA 64 - HN THR 77 13.61 +/- 0.29 0.091% * 0.3159% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN THR 77 18.31 +/- 0.73 0.016% * 0.3774% (0.45 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 83.3: O HA VAL 75 - HN VAL 75 2.94 +/- 0.00 99.978% * 99.3913% (0.97 5.14 83.34) = 100.000% kept HA ALA 61 - HN VAL 75 12.76 +/- 0.60 0.016% * 0.1367% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HN VAL 75 15.50 +/- 0.31 0.005% * 0.3928% (0.98 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.95 +/- 0.45 0.001% * 0.0793% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 0.749, residual support = 0.749: HB2 ASP- 44 - HN VAL 75 4.41 +/- 0.45 93.804% * 87.0931% (0.87 0.75 0.75) = 99.894% kept HB3 PHE 72 - HN VAL 75 7.87 +/- 0.11 3.293% * 2.0462% (0.76 0.02 0.02) = 0.082% HG2 MET 92 - HN VAL 75 8.50 +/- 0.93 2.547% * 0.4689% (0.18 0.02 0.02) = 0.015% QG GLN 90 - HN VAL 75 12.99 +/- 0.26 0.167% * 1.8392% (0.69 0.02 0.02) = 0.004% QG GLU- 15 - HN VAL 75 14.81 +/- 1.08 0.081% * 2.5328% (0.95 0.02 0.02) = 0.003% QG GLU- 14 - HN VAL 75 15.22 +/- 1.15 0.073% * 2.2364% (0.84 0.02 0.02) = 0.002% HG12 ILE 119 - HN VAL 75 18.49 +/- 0.61 0.020% * 0.9133% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN VAL 75 22.92 +/- 2.19 0.006% * 2.4012% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 20.74 +/- 0.37 0.010% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 5 structures by 0.07 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.197, support = 4.37, residual support = 27.0: HB3 LYS+ 74 - HN VAL 75 4.29 +/- 0.15 84.586% * 84.2670% (0.20 4.38 27.08) = 99.715% kept HG LEU 80 - HN VAL 75 6.99 +/- 0.90 6.341% * 1.6855% (0.87 0.02 0.54) = 0.150% HG LEU 73 - HN VAL 75 7.44 +/- 0.20 3.210% * 1.4850% (0.76 0.02 0.24) = 0.067% HB2 LEU 80 - HN VAL 75 7.28 +/- 0.79 4.650% * 0.6628% (0.34 0.02 0.54) = 0.043% HG12 ILE 19 - HN VAL 75 10.26 +/- 0.36 0.473% * 1.4850% (0.76 0.02 0.02) = 0.010% QB ALA 110 - HN VAL 75 10.91 +/- 0.32 0.325% * 1.6230% (0.84 0.02 0.02) = 0.007% QB ALA 61 - HN VAL 75 11.94 +/- 0.57 0.195% * 1.9046% (0.98 0.02 0.02) = 0.005% HB3 LEU 67 - HN VAL 75 14.89 +/- 0.52 0.050% * 1.9388% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 16.81 +/- 0.48 0.024% * 1.7937% (0.92 0.02 0.02) = 0.001% HG LEU 40 - HN VAL 75 15.03 +/- 0.96 0.052% * 0.5403% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 75 14.97 +/- 0.35 0.048% * 0.5403% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.13 +/- 0.55 0.031% * 0.3845% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 21.09 +/- 0.96 0.006% * 1.2570% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 19.18 +/- 0.46 0.011% * 0.4326% (0.22 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.67, residual support = 27.1: HG2 LYS+ 74 - HN VAL 75 3.50 +/- 0.40 98.968% * 95.2112% (0.45 5.67 27.08) = 99.994% kept QG2 ILE 56 - HN VAL 75 9.60 +/- 0.24 0.282% * 0.6500% (0.87 0.02 0.02) = 0.002% HG13 ILE 19 - HN VAL 75 10.18 +/- 0.17 0.203% * 0.5147% (0.69 0.02 0.02) = 0.001% QB ALA 91 - HN VAL 75 11.30 +/- 0.12 0.104% * 0.7232% (0.97 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 75 11.16 +/- 0.15 0.116% * 0.5147% (0.69 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 75 9.95 +/- 0.34 0.228% * 0.2556% (0.34 0.02 0.02) = 0.001% QG2 THR 39 - HN VAL 75 14.25 +/- 0.39 0.028% * 0.7232% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.78 +/- 1.19 0.063% * 0.3081% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 18.59 +/- 0.90 0.006% * 0.3647% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 21.62 +/- 0.49 0.002% * 0.7345% (0.98 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 832 (1.00, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 4.39, residual support = 83.3: O HB VAL 75 - HN VAL 75 2.75 +/- 0.44 95.137% * 98.6531% (0.95 4.39 83.34) = 99.988% kept HG3 LYS+ 74 - HN VAL 75 4.76 +/- 0.12 4.792% * 0.2314% (0.49 0.02 27.08) = 0.012% QD2 LEU 40 - HN VAL 75 11.44 +/- 0.68 0.031% * 0.3633% (0.76 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 75 12.02 +/- 0.40 0.021% * 0.3452% (0.73 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 12.94 +/- 0.32 0.014% * 0.2884% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 15.38 +/- 0.64 0.006% * 0.1185% (0.25 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 2 structures by 0.03 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.671, support = 0.542, residual support = 1.28: QG2 THR 46 - HN VAL 75 4.42 +/- 0.74 69.079% * 17.6873% (0.69 0.34 1.90) = 65.179% kept QD2 LEU 73 - HN VAL 75 6.80 +/- 0.36 6.812% * 48.5172% (0.41 1.58 0.24) = 17.631% kept QG2 VAL 18 - HN VAL 75 6.01 +/- 0.22 12.476% * 13.2120% (0.80 0.22 0.02) = 8.793% kept QG1 VAL 43 - HN VAL 75 6.41 +/- 0.22 9.084% * 17.1060% (0.97 0.24 0.02) = 8.290% kept QG1 VAL 41 - HN VAL 75 10.19 +/- 0.64 0.588% * 1.4920% (1.00 0.02 0.02) = 0.047% HG LEU 31 - HN VAL 75 9.95 +/- 0.32 0.619% * 0.8466% (0.57 0.02 0.02) = 0.028% QD1 ILE 19 - HN VAL 75 9.12 +/- 0.17 1.016% * 0.5101% (0.34 0.02 0.02) = 0.028% QD1 ILE 56 - HN VAL 75 11.31 +/- 0.25 0.286% * 0.2959% (0.20 0.02 0.02) = 0.005% QD2 LEU 104 - HN VAL 75 15.73 +/- 0.35 0.039% * 0.3329% (0.22 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 1 structures by 0.02 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 83.3: QG1 VAL 75 - HN VAL 75 3.34 +/- 0.73 99.969% * 99.6789% (0.92 5.14 83.34) = 100.000% kept QD1 LEU 115 - HN VAL 75 13.67 +/- 0.47 0.031% * 0.3211% (0.76 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 5.0, residual support = 83.3: QG2 VAL 75 - HN VAL 75 3.11 +/- 0.19 98.933% * 99.5176% (0.49 5.00 83.34) = 99.998% kept QD1 ILE 89 - HN VAL 75 6.85 +/- 0.15 0.920% * 0.2037% (0.25 0.02 0.02) = 0.002% QG2 VAL 42 - HN VAL 75 9.42 +/- 0.53 0.147% * 0.2787% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.41, 8.48, 121.30 ppm): 14 chemical-shift based assignments, quality = 0.622, support = 4.52, residual support = 157.6: O HB3 LYS+ 74 - HN LYS+ 74 2.82 +/- 0.21 54.932% * 81.0069% (0.71 4.31 176.06) = 85.769% kept HB3 LEU 73 - HN LYS+ 74 2.94 +/- 0.25 44.319% * 16.6553% (0.11 5.74 46.15) = 14.228% kept HG12 ILE 19 - HN LYS+ 74 6.22 +/- 0.34 0.505% * 0.2283% (0.43 0.02 5.43) = 0.002% HB2 LEU 80 - HN LYS+ 74 9.37 +/- 0.64 0.044% * 0.3633% (0.68 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 74 8.62 +/- 0.61 0.076% * 0.1832% (0.34 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.60 +/- 0.34 0.075% * 0.0745% (0.14 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 11.69 +/- 0.40 0.012% * 0.3265% (0.61 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 11.49 +/- 0.45 0.012% * 0.1162% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.39 +/- 0.33 0.005% * 0.1981% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.07 +/- 0.62 0.009% * 0.0939% (0.18 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.06 +/- 0.45 0.006% * 0.0745% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 16.43 +/- 1.45 0.002% * 0.2283% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 14.20 +/- 0.97 0.004% * 0.0745% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 19.57 +/- 0.70 0.001% * 0.3764% (0.71 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 837 (0.80, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.197, support = 6.06, residual support = 46.1: QD2 LEU 73 - HN LYS+ 74 3.98 +/- 0.06 98.797% * 97.3878% (0.20 6.06 46.15) = 99.997% kept HG LEU 31 - HN LYS+ 74 8.47 +/- 0.37 1.112% * 0.2026% (0.12 0.02 0.02) = 0.002% QD1 ILE 56 - HN LYS+ 74 13.02 +/- 0.22 0.081% * 0.6085% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 121 - HN LYS+ 74 20.06 +/- 0.67 0.006% * 1.1464% (0.70 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 74 20.95 +/- 0.48 0.005% * 0.6548% (0.40 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 1 structures by 0.02 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.635, support = 5.93, residual support = 46.1: HB2 LEU 73 - HN LYS+ 74 3.58 +/- 0.35 99.783% * 98.0352% (0.64 5.93 46.15) = 99.999% kept HB3 MET 92 - HN LYS+ 74 12.08 +/- 0.28 0.075% * 0.2818% (0.54 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.34 +/- 1.23 0.022% * 0.3654% (0.70 0.02 0.02) = 0.000% QG1 ILE 56 - HN LYS+ 74 13.97 +/- 0.39 0.032% * 0.2087% (0.40 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 12.83 +/- 0.29 0.052% * 0.1258% (0.24 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 16.01 +/- 0.56 0.014% * 0.3679% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 15.90 +/- 1.10 0.015% * 0.1653% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 21.82 +/- 0.89 0.002% * 0.2385% (0.46 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.29 +/- 0.80 0.005% * 0.0730% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 24.17 +/- 0.53 0.001% * 0.1384% (0.27 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.48, support = 0.0179, residual support = 0.0179: HB VAL 41 - HN LYS+ 74 9.56 +/- 0.32 31.814% * 15.4986% (0.71 0.02 0.02) = 51.093% kept HB2 LEU 71 - HN LYS+ 74 8.73 +/- 0.49 54.455% * 5.8297% (0.27 0.02 0.02) = 32.895% kept HG2 PRO 93 - HN LYS+ 74 13.18 +/- 0.29 4.637% * 11.8708% (0.54 0.02 0.02) = 5.704% kept HG12 ILE 103 - HN LYS+ 74 14.96 +/- 0.73 2.238% * 14.6936% (0.67 0.02 0.02) = 3.408% QB LYS+ 66 - HN LYS+ 74 15.03 +/- 0.19 2.066% * 14.9905% (0.68 0.02 0.02) = 3.210% QB LYS+ 65 - HN LYS+ 74 13.91 +/- 0.30 3.321% * 6.3858% (0.29 0.02 0.02) = 2.197% HB3 PRO 52 - HN LYS+ 74 18.26 +/- 0.21 0.648% * 11.2793% (0.51 0.02 0.02) = 0.757% QB LYS+ 102 - HN LYS+ 74 18.08 +/- 0.53 0.692% * 8.1723% (0.37 0.02 0.02) = 0.586% HG LEU 123 - HN LYS+ 74 23.88 +/- 0.57 0.129% * 11.2793% (0.51 0.02 0.02) = 0.151% Distance limit 4.82 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.09, residual support = 28.7: HB3 PHE 72 - HN LEU 73 3.38 +/- 0.12 91.702% * 97.5337% (0.76 5.10 28.72) = 99.960% kept HB2 ASP- 44 - HN LEU 73 5.30 +/- 0.63 7.984% * 0.4345% (0.87 0.02 6.54) = 0.039% QG GLU- 15 - HN LEU 73 9.89 +/- 1.22 0.201% * 0.4738% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 11.87 +/- 1.14 0.060% * 0.4184% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 13.22 +/- 0.85 0.028% * 0.0877% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 16.82 +/- 0.33 0.006% * 0.3441% (0.69 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 19.22 +/- 1.82 0.003% * 0.4492% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 16.32 +/- 0.66 0.008% * 0.1709% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.37 +/- 0.74 0.008% * 0.0877% (0.18 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 841 (1.69, 8.95, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.49, residual support = 163.8: O HB2 LEU 73 - HN LEU 73 2.81 +/- 0.25 99.890% * 98.1086% (0.99 6.49 163.78) = 100.000% kept QD LYS+ 99 - HN LEU 73 12.14 +/- 0.57 0.019% * 0.2646% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - HN LEU 73 12.68 +/- 1.11 0.015% * 0.2736% (0.90 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 12.90 +/- 0.34 0.012% * 0.3023% (0.99 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 13.21 +/- 0.21 0.011% * 0.2095% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 11.65 +/- 1.08 0.030% * 0.0534% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 12.76 +/- 0.34 0.014% * 0.0761% (0.25 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.11 +/- 0.77 0.003% * 0.1485% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.20 +/- 0.86 0.001% * 0.2885% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 15.50 +/- 0.26 0.004% * 0.0534% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 20.19 +/- 0.55 0.001% * 0.2215% (0.73 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.429, support = 5.89, residual support = 125.8: O HB3 LEU 73 - HN LEU 73 3.64 +/- 0.27 65.254% * 57.7057% (0.41 6.55 163.78) = 76.384% kept HB VAL 42 - HN LEU 73 4.19 +/- 0.33 29.586% * 39.3061% (0.49 3.77 3.00) = 23.590% kept HB3 LYS+ 74 - HN LEU 73 6.55 +/- 0.16 2.056% * 0.3720% (0.87 0.02 46.15) = 0.016% HG12 ILE 19 - HN LEU 73 6.81 +/- 0.86 2.339% * 0.1192% (0.28 0.02 4.11) = 0.006% QB LEU 98 - HN LEU 73 8.61 +/- 0.30 0.395% * 0.4279% (1.00 0.02 0.02) = 0.003% HG3 LYS+ 33 - HN LEU 73 10.65 +/- 0.27 0.111% * 0.2428% (0.57 0.02 0.02) = 0.001% HB2 LEU 80 - HN LEU 73 12.06 +/- 0.52 0.054% * 0.2946% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 12.59 +/- 0.80 0.042% * 0.2087% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.76 +/- 0.57 0.063% * 0.0849% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 15.37 +/- 0.83 0.013% * 0.3582% (0.84 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.32 +/- 1.36 0.010% * 0.3958% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 12.93 +/- 0.73 0.036% * 0.0955% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.00 +/- 0.31 0.034% * 0.0955% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 17.55 +/- 1.05 0.006% * 0.1609% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 20.23 +/- 0.27 0.002% * 0.1324% (0.31 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 7.99, residual support = 163.8: QD2 LEU 73 - HN LEU 73 2.47 +/- 0.21 94.194% * 99.1924% (0.98 7.99 163.78) = 99.994% kept QG1 VAL 43 - HN LEU 73 4.30 +/- 0.34 4.178% * 0.0951% (0.38 0.02 8.46) = 0.004% QG1 VAL 41 - HN LEU 73 6.09 +/- 0.62 0.604% * 0.1435% (0.57 0.02 1.26) = 0.001% QG2 VAL 18 - HN LEU 73 5.42 +/- 0.16 0.924% * 0.0501% (0.20 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 73 8.06 +/- 0.50 0.090% * 0.2528% (1.00 0.02 3.27) = 0.000% QD1 ILE 56 - HN LEU 73 11.69 +/- 0.21 0.009% * 0.2029% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 15.81 +/- 0.68 0.002% * 0.0632% (0.25 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 844 (0.57, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.574, support = 5.61, residual support = 132.1: QD1 LEU 73 - HN LEU 73 3.61 +/- 0.64 55.351% * 74.7797% (0.57 6.49 163.78) = 80.522% kept QG2 VAL 41 - HN LEU 73 3.93 +/- 0.45 41.597% * 24.0560% (0.61 1.95 1.26) = 19.467% kept QD2 LEU 98 - HN LEU 73 6.34 +/- 0.41 1.858% * 0.1673% (0.41 0.02 0.02) = 0.006% QD1 LEU 63 - HN LEU 73 7.92 +/- 0.44 0.575% * 0.2305% (0.57 0.02 0.02) = 0.003% QD2 LEU 63 - HN LEU 73 9.21 +/- 0.90 0.265% * 0.4071% (1.00 0.02 0.02) = 0.002% QD2 LEU 80 - HN LEU 73 8.95 +/- 0.47 0.262% * 0.0906% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 73 11.09 +/- 0.65 0.069% * 0.1673% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 73 13.28 +/- 0.39 0.024% * 0.1015% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.71, residual support = 3.0: QG1 VAL 42 - HN LEU 73 3.68 +/- 0.38 95.761% * 96.3238% (0.45 1.72 3.00) = 99.917% kept QB ALA 64 - HN LEU 73 6.38 +/- 0.24 4.176% * 1.8191% (0.73 0.02 0.02) = 0.082% QB ALA 47 - HN LEU 73 13.06 +/- 0.16 0.056% * 1.4183% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 18.50 +/- 0.68 0.007% * 0.4387% (0.18 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 1.99, residual support = 8.41: QG2 VAL 43 - HN LEU 73 4.28 +/- 0.13 86.108% * 91.9824% (0.25 2.00 8.46) = 99.404% kept QD2 LEU 31 - HN LEU 73 6.02 +/- 0.20 11.532% * 3.6871% (1.00 0.02 3.27) = 0.534% QG2 VAL 83 - HN LEU 73 8.97 +/- 0.49 1.081% * 2.6774% (0.73 0.02 0.02) = 0.036% QD1 ILE 89 - HN LEU 73 8.65 +/- 0.19 1.279% * 1.6531% (0.45 0.02 0.02) = 0.027% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.04, residual support = 80.1: O HB2 PHE 72 - HN PHE 72 2.14 +/- 0.03 99.598% * 98.7764% (0.53 4.04 80.13) = 99.996% kept HA ALA 64 - HN PHE 72 5.42 +/- 0.23 0.389% * 0.8965% (0.97 0.02 38.89) = 0.004% HB3 ASN 69 - HN PHE 72 9.69 +/- 0.26 0.012% * 0.1433% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 14.50 +/- 0.52 0.001% * 0.1838% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.02, residual support = 80.1: O HB3 PHE 72 - HN PHE 72 3.44 +/- 0.02 93.039% * 97.4958% (0.76 5.02 80.13) = 99.964% kept QG GLU- 15 - HN PHE 72 6.10 +/- 1.16 5.975% * 0.4811% (0.95 0.02 0.02) = 0.032% HB2 ASP- 44 - HN PHE 72 8.34 +/- 0.63 0.516% * 0.4412% (0.87 0.02 0.02) = 0.003% QG GLU- 14 - HN PHE 72 8.81 +/- 0.97 0.431% * 0.4248% (0.84 0.02 0.02) = 0.002% QB MET 11 - HN PHE 72 15.93 +/- 1.63 0.012% * 0.4561% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 16.54 +/- 0.65 0.008% * 0.1735% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 15.65 +/- 1.21 0.012% * 0.0891% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 20.72 +/- 0.35 0.002% * 0.3494% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 17.30 +/- 0.85 0.006% * 0.0891% (0.18 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.24, 9.36, 127.59 ppm): 10 chemical-shift based assignments, quality = 0.935, support = 0.0194, residual support = 5.23: HG13 ILE 19 - HN PHE 72 4.39 +/- 0.42 56.838% * 14.3788% (0.95 0.02 0.02) = 56.490% kept HG LEU 71 - HN PHE 72 4.74 +/- 0.72 38.803% * 15.0657% (0.99 0.02 12.92) = 40.408% kept QG2 THR 39 - HN PHE 72 6.86 +/- 0.32 3.637% * 9.8331% (0.65 0.02 0.02) = 2.472% HG2 LYS+ 74 - HN PHE 72 9.72 +/- 0.84 0.458% * 15.1664% (1.00 0.02 0.02) = 0.480% HG3 LYS+ 99 - HN PHE 72 13.07 +/- 1.19 0.090% * 15.2002% (1.00 0.02 0.02) = 0.095% QG2 ILE 56 - HN PHE 72 12.16 +/- 0.42 0.114% * 3.3841% (0.22 0.02 0.02) = 0.027% HG3 LYS+ 38 - HN PHE 72 15.70 +/- 0.32 0.024% * 5.7048% (0.38 0.02 0.02) = 0.009% QB ALA 91 - HN PHE 72 17.22 +/- 0.23 0.014% * 9.8331% (0.65 0.02 0.02) = 0.009% HG12 ILE 89 - HN PHE 72 16.49 +/- 0.25 0.018% * 6.2490% (0.41 0.02 0.02) = 0.008% HG3 LYS+ 111 - HN PHE 72 21.44 +/- 0.49 0.004% * 5.1849% (0.34 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.31, residual support = 12.9: QD2 LEU 71 - HN PHE 72 3.17 +/- 0.10 94.459% * 98.3528% (0.97 4.31 12.92) = 99.991% kept QD1 LEU 67 - HN PHE 72 6.34 +/- 0.80 4.361% * 0.1458% (0.31 0.02 35.15) = 0.007% QD2 LEU 40 - HN PHE 72 7.09 +/- 0.87 1.019% * 0.1313% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 72 9.83 +/- 0.40 0.109% * 0.2485% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.38 +/- 0.45 0.018% * 0.4714% (1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 13.85 +/- 0.39 0.014% * 0.4559% (0.97 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.03 +/- 0.29 0.020% * 0.1942% (0.41 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 6.12, residual support = 31.2: HB VAL 70 - HN LEU 71 4.11 +/- 0.08 98.214% * 98.9078% (0.98 6.12 31.16) = 99.996% kept QG GLN 17 - HN LEU 71 9.56 +/- 0.92 0.772% * 0.3291% (1.00 0.02 0.02) = 0.003% HB2 MET 96 - HN LEU 71 11.14 +/- 0.27 0.250% * 0.2134% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LEU 71 10.47 +/- 0.24 0.362% * 0.0917% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LEU 71 10.66 +/- 0.97 0.381% * 0.0734% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.41 +/- 0.48 0.012% * 0.3269% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.20 +/- 0.62 0.010% * 0.0578% (0.18 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.72, residual support = 126.6: O HB2 LEU 71 - HN LEU 71 2.67 +/- 0.31 94.664% * 98.3115% (0.98 5.72 126.65) = 99.991% kept HB VAL 41 - HN LEU 71 5.05 +/- 1.04 5.243% * 0.1572% (0.45 0.02 2.75) = 0.009% QB LYS+ 66 - HN LEU 71 10.58 +/- 0.21 0.028% * 0.2268% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.55 +/- 0.26 0.017% * 0.3475% (0.99 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 10.59 +/- 0.61 0.028% * 0.1845% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 13.39 +/- 1.01 0.008% * 0.3498% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.57 +/- 0.69 0.011% * 0.1082% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 18.41 +/- 0.33 0.001% * 0.3144% (0.90 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.75, support = 0.0197, residual support = 41.2: QG2 THR 39 - HN LEU 71 3.32 +/- 0.33 74.910% * 9.8331% (0.65 0.02 0.02) = 66.149% kept HG LEU 71 - HN LEU 71 4.20 +/- 0.59 24.048% * 15.0657% (0.99 0.02 126.65) = 32.535% kept HG13 ILE 19 - HN LEU 71 7.49 +/- 0.54 0.694% * 14.3788% (0.95 0.02 0.02) = 0.896% HG3 LYS+ 99 - HN LEU 71 9.19 +/- 1.24 0.264% * 15.2002% (1.00 0.02 0.02) = 0.361% HG2 LYS+ 74 - HN LEU 71 13.35 +/- 0.76 0.020% * 15.1664% (1.00 0.02 0.02) = 0.028% HG3 LYS+ 38 - HN LEU 71 11.66 +/- 0.32 0.044% * 5.7048% (0.38 0.02 0.02) = 0.022% QG2 ILE 56 - HN LEU 71 14.65 +/- 0.44 0.012% * 3.3841% (0.22 0.02 0.02) = 0.004% QB ALA 91 - HN LEU 71 18.52 +/- 0.29 0.003% * 9.8331% (0.65 0.02 0.02) = 0.002% HG12 ILE 89 - HN LEU 71 17.21 +/- 0.29 0.004% * 6.2490% (0.41 0.02 0.02) = 0.002% HG3 LYS+ 111 - HN LEU 71 23.20 +/- 0.54 0.001% * 5.1849% (0.34 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 2 structures by 0.02 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 5.34, residual support = 78.1: QG1 VAL 70 - HN LEU 71 4.13 +/- 0.15 44.583% * 55.1413% (0.98 5.50 31.16) = 50.833% kept QD1 LEU 71 - HN LEU 71 3.94 +/- 0.72 53.786% * 44.2028% (0.84 5.17 126.65) = 49.161% kept QG1 VAL 18 - HN LEU 71 7.49 +/- 0.14 1.274% * 0.2045% (1.00 0.02 0.02) = 0.005% HB3 LEU 63 - HN LEU 71 10.11 +/- 0.76 0.226% * 0.1405% (0.69 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 71 11.69 +/- 0.46 0.094% * 0.0996% (0.49 0.02 0.02) = 0.000% QD1 LEU 123 - HN LEU 71 14.24 +/- 0.59 0.030% * 0.1708% (0.84 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 18.06 +/- 0.55 0.007% * 0.0405% (0.20 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.14, residual support = 31.2: QG2 VAL 70 - HN LEU 71 2.43 +/- 0.10 100.000% *100.0000% (0.73 6.14 31.16) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.3: O HB VAL 70 - HN VAL 70 2.59 +/- 0.10 99.909% * 98.4205% (0.76 4.63 83.26) = 100.000% kept QG GLN 17 - HN VAL 70 8.70 +/- 0.55 0.079% * 0.4644% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 12.78 +/- 0.40 0.007% * 0.3148% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 13.92 +/- 0.26 0.004% * 0.1897% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.30 +/- 0.47 0.000% * 0.5133% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 18.60 +/- 1.02 0.001% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.848, support = 0.652, residual support = 0.0196: HB3 LEU 67 - HN VAL 70 3.67 +/- 0.83 71.997% * 49.9972% (0.87 0.67 0.02) = 97.791% kept HG LEU 40 - HN VAL 70 7.53 +/- 0.64 1.477% * 39.3456% (0.61 0.75 32.73) = 1.578% HG LEU 67 - HN VAL 70 4.97 +/- 0.80 25.223% * 0.8420% (0.49 0.02 0.02) = 0.577% QG LYS+ 66 - HN VAL 70 8.50 +/- 0.84 0.857% * 1.6956% (0.98 0.02 0.02) = 0.039% HG LEU 73 - HN VAL 70 10.72 +/- 0.62 0.133% * 1.7146% (0.99 0.02 0.02) = 0.006% HG12 ILE 19 - HN VAL 70 10.10 +/- 0.67 0.193% * 0.7112% (0.41 0.02 0.02) = 0.004% QB ALA 61 - HN VAL 70 11.22 +/- 0.32 0.095% * 1.2561% (0.73 0.02 0.02) = 0.003% HB3 LEU 115 - HN VAL 70 16.06 +/- 0.77 0.010% * 1.0492% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 70 17.96 +/- 1.55 0.007% * 1.6364% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 70 17.48 +/- 0.39 0.007% * 0.8420% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 21.10 +/- 0.55 0.002% * 0.9101% (0.53 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 4 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.16, residual support = 83.3: QG1 VAL 70 - HN VAL 70 2.26 +/- 0.31 99.385% * 98.3446% (0.92 5.16 83.26) = 99.998% kept QD1 LEU 71 - HN VAL 70 6.59 +/- 0.92 0.490% * 0.4127% (1.00 0.02 31.16) = 0.002% QG1 VAL 18 - HN VAL 70 8.00 +/- 0.23 0.071% * 0.3447% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 8.65 +/- 0.57 0.042% * 0.1408% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HN VAL 70 11.71 +/- 0.73 0.006% * 0.4127% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 12.15 +/- 0.47 0.005% * 0.3447% (0.84 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.21, residual support = 83.3: QG2 VAL 70 - HN VAL 70 3.79 +/- 0.06 100.000% *100.0000% (0.98 4.21 83.26) = 100.000% kept Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 862 (2.90, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 2.99, residual support = 61.5: O HB2 ASN 69 - HD22 ASN 69 3.56 +/- 0.05 99.416% * 98.4374% (0.55 2.99 61.47) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 9.65 +/- 1.67 0.496% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 12.52 +/- 1.87 0.084% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 24.64 +/- 0.90 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 21.94 +/- 1.61 0.002% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 28.42 +/- 0.96 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.29, residual support = 28.0: QG1 VAL 70 - HD22 ASN 69 2.77 +/- 0.84 99.306% * 97.6031% (0.56 3.29 28.00) = 99.996% kept QD1 LEU 71 - HD22 ASN 69 9.06 +/- 1.51 0.298% * 0.5626% (0.53 0.02 0.02) = 0.002% QD1 LEU 123 - HD22 ASN 69 10.61 +/- 1.09 0.134% * 0.5626% (0.53 0.02 0.02) = 0.001% HB3 LEU 63 - HD22 ASN 69 10.07 +/- 0.56 0.145% * 0.3129% (0.30 0.02 0.02) = 0.000% QG1 VAL 18 - HD22 ASN 69 10.78 +/- 0.38 0.076% * 0.5740% (0.54 0.02 0.02) = 0.000% HB3 LEU 104 - HD22 ASN 69 10.97 +/- 1.23 0.042% * 0.3847% (0.36 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.01, residual support = 3.01: HA LEU 67 - HN ASN 69 3.11 +/- 0.23 100.000% *100.0000% (0.92 3.01 3.01) = 100.000% kept Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.93, residual support = 27.2: HD2 PRO 68 - HN ASN 69 2.53 +/- 0.21 99.988% * 99.1775% (0.80 5.93 27.19) = 100.000% kept HA ALA 61 - HN ASN 69 11.90 +/- 0.52 0.011% * 0.3953% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.62 +/- 0.37 0.001% * 0.2703% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.60 +/- 0.19 0.001% * 0.1568% (0.38 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.93, residual support = 27.2: HD3 PRO 68 - HN ASN 69 3.76 +/- 0.09 99.976% * 98.4532% (0.99 5.93 27.19) = 100.000% kept HB2 PHE 59 - HN ASN 69 16.42 +/- 0.38 0.015% * 0.2561% (0.76 0.02 0.02) = 0.000% HB3 CYSS 53 - HN ASN 69 21.27 +/- 0.35 0.003% * 0.3234% (0.97 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 21.39 +/- 0.39 0.003% * 0.3234% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 23.07 +/- 0.37 0.002% * 0.3344% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 26.84 +/- 1.47 0.001% * 0.3094% (0.92 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.86, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.48, support = 0.0199, residual support = 0.0199: HA ALA 64 - HN ASN 69 6.64 +/- 0.42 85.758% * 14.1837% (0.31 0.02 0.02) = 68.113% kept QE LYS+ 66 - HN ASN 69 9.35 +/- 0.83 13.956% * 39.8620% (0.87 0.02 0.02) = 31.153% kept HB3 ASN 35 - HN ASN 69 17.26 +/- 0.48 0.285% * 45.9543% (1.00 0.02 0.02) = 0.734% Distance limit 4.07 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 3.84, residual support = 28.0: HB VAL 70 - HN ASN 69 4.31 +/- 0.22 98.699% * 89.1801% (0.15 3.84 28.00) = 99.988% kept QG GLN 17 - HN ASN 69 9.19 +/- 0.42 1.104% * 0.5955% (0.20 0.02 0.02) = 0.007% HB2 LYS+ 38 - HN ASN 69 13.67 +/- 0.53 0.102% * 2.9823% (0.99 0.02 0.02) = 0.003% QB GLU- 36 - HN ASN 69 15.08 +/- 0.63 0.058% * 0.5270% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 17.86 +/- 0.41 0.020% * 1.2370% (0.41 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 20.35 +/- 0.92 0.010% * 2.4094% (0.80 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.18 +/- 0.51 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 28.29 +/- 0.47 0.001% * 1.8250% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 25.41 +/- 0.57 0.002% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.898, support = 6.03, residual support = 27.2: O HB3 PRO 68 - HN ASN 69 4.35 +/- 0.21 45.187% * 86.3495% (0.99 6.04 27.19) = 89.154% kept HG2 PRO 68 - HN ASN 69 4.46 +/- 0.50 39.996% * 11.7905% (0.14 6.04 27.19) = 10.775% kept QB GLU- 15 - HN ASN 69 5.41 +/- 0.50 14.416% * 0.2096% (0.73 0.02 0.02) = 0.069% HB2 GLN 17 - HN ASN 69 11.17 +/- 0.33 0.166% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.17 +/- 0.34 0.060% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 14.30 +/- 0.32 0.037% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.42 +/- 0.27 0.086% * 0.0506% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 16.02 +/- 0.68 0.018% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 16.00 +/- 0.43 0.019% * 0.1634% (0.57 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 17.86 +/- 0.77 0.010% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.30 +/- 0.56 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.58 +/- 0.66 0.001% * 0.1519% (0.53 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 23.54 +/- 0.44 0.002% * 0.0985% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 26.43 +/- 0.39 0.001% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.47, residual support = 27.2: HG3 PRO 68 - HN ASN 69 3.58 +/- 0.35 99.784% * 92.7369% (0.38 5.47 27.19) = 99.999% kept QB LYS+ 33 - HN ASN 69 12.30 +/- 0.81 0.081% * 0.5476% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASN 69 13.42 +/- 0.62 0.045% * 0.8541% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASN 69 14.83 +/- 0.39 0.024% * 0.7230% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 13.89 +/- 0.43 0.036% * 0.4395% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 17.56 +/- 0.40 0.009% * 0.7230% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.52 +/- 0.41 0.009% * 0.4048% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.22 +/- 0.51 0.004% * 0.9009% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 18.60 +/- 0.40 0.006% * 0.3712% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 24.30 +/- 0.66 0.001% * 0.5841% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.19 +/- 0.26 0.001% * 0.6900% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 27.76 +/- 0.45 0.001% * 0.6202% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 26.07 +/- 0.52 0.001% * 0.4048% (0.45 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.46, residual support = 28.0: QG1 VAL 70 - HN ASN 69 3.05 +/- 0.35 98.999% * 97.9092% (0.73 4.46 28.00) = 99.996% kept QD1 LEU 71 - HN ASN 69 7.96 +/- 0.99 0.646% * 0.2943% (0.49 0.02 0.02) = 0.002% HB3 LEU 63 - HN ASN 69 9.48 +/- 0.43 0.134% * 0.5834% (0.97 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 9.29 +/- 0.26 0.149% * 0.5050% (0.84 0.02 0.02) = 0.001% QD1 LEU 123 - HN ASN 69 11.26 +/- 0.71 0.052% * 0.2943% (0.49 0.02 0.02) = 0.000% HB3 LEU 104 - HN ASN 69 13.08 +/- 0.48 0.019% * 0.1196% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 20.55 +/- 0.50 0.001% * 0.2943% (0.49 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 17.2: HD2 PRO 68 - HN LEU 67 4.24 +/- 0.17 85.337% * 99.0330% (1.00 3.99 17.25) = 99.979% kept HA ALA 61 - HN LEU 67 7.39 +/- 0.23 3.103% * 0.4802% (0.97 0.02 0.02) = 0.018% HA VAL 24 - HE3 TRP 27 5.95 +/- 0.11 11.420% * 0.0213% (0.04 0.02 23.79) = 0.003% HD3 PRO 58 - HN LEU 67 13.66 +/- 0.13 0.078% * 0.1536% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 15.58 +/- 0.56 0.037% * 0.0604% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 18.37 +/- 0.56 0.014% * 0.0624% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 22.23 +/- 0.44 0.004% * 0.1697% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 19.93 +/- 0.34 0.008% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 3.99, residual support = 17.2: HD3 PRO 68 - HN LEU 67 3.08 +/- 0.26 99.930% * 97.1934% (0.76 3.99 17.25) = 100.000% kept HB2 PHE 59 - HN LEU 67 11.60 +/- 0.24 0.041% * 0.2621% (0.41 0.02 0.02) = 0.000% HB3 CYSS 53 - HN LEU 67 17.19 +/- 0.19 0.004% * 0.6031% (0.95 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 17.28 +/- 0.22 0.004% * 0.4380% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 19.19 +/- 0.29 0.002% * 0.5106% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 22.17 +/- 1.44 0.001% * 0.6250% (0.98 0.02 0.02) = 0.000% HB3 CYSS 53 - HE3 TRP 27 15.81 +/- 0.53 0.006% * 0.0758% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 16.35 +/- 0.31 0.005% * 0.0642% (0.10 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.46 +/- 0.44 0.002% * 0.0613% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 18.78 +/- 0.41 0.002% * 0.0551% (0.09 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 19.86 +/- 0.38 0.002% * 0.0330% (0.05 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 23.42 +/- 0.89 0.001% * 0.0786% (0.12 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.638, support = 1.24, residual support = 4.78: HA ALA 64 - HN LEU 67 3.24 +/- 0.13 97.975% * 20.2427% (0.65 0.97 4.36) = 92.718% kept QE LYS+ 66 - HN LEU 67 6.29 +/- 0.33 1.970% * 79.0583% (0.53 4.68 10.14) = 7.282% kept HB3 ASN 35 - HE3 TRP 27 12.44 +/- 0.59 0.032% * 0.0675% (0.10 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.53 +/- 0.35 0.019% * 0.0523% (0.08 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 20.35 +/- 0.41 0.002% * 0.5368% (0.84 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 20.06 +/- 0.49 0.002% * 0.0425% (0.07 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 875 (1.98, 7.34, 119.88 ppm): 18 chemical-shift based assignments, quality = 0.609, support = 4.99, residual support = 58.1: O HB2 LEU 67 - HN LEU 67 3.10 +/- 0.46 91.679% * 53.7682% (0.61 5.06 60.48) = 94.409% kept HG2 PRO 68 - HN LEU 67 5.07 +/- 0.41 6.524% * 44.7328% (0.65 3.94 17.25) = 5.589% kept HB ILE 19 - HE3 TRP 27 6.44 +/- 0.22 1.381% * 0.0250% (0.07 0.02 0.02) = 0.001% HB VAL 18 - HN LEU 67 9.08 +/- 0.23 0.197% * 0.1196% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 12.26 +/- 0.20 0.031% * 0.1985% (0.57 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 14.30 +/- 0.46 0.012% * 0.3317% (0.95 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 14.76 +/- 0.14 0.010% * 0.3384% (0.97 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 14.96 +/- 0.65 0.010% * 0.1707% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 10.34 +/- 0.14 0.085% * 0.0087% (0.02 0.02 0.17) = 0.000% HB VAL 18 - HE3 TRP 27 11.36 +/- 0.20 0.049% * 0.0150% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 14.43 +/- 0.55 0.012% * 0.0267% (0.08 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 17.22 +/- 0.71 0.004% * 0.0215% (0.06 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 19.19 +/- 0.72 0.002% * 0.0417% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 21.88 +/- 0.15 0.001% * 0.0541% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.69 +/- 0.47 0.002% * 0.0285% (0.08 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 22.41 +/- 0.42 0.001% * 0.0425% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.31 +/- 0.50 0.000% * 0.0694% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 21.95 +/- 0.62 0.001% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.945, support = 4.43, residual support = 10.1: QB LYS+ 66 - HN LEU 67 3.33 +/- 0.13 83.973% * 96.9389% (0.95 4.43 10.14) = 99.935% kept QB LYS+ 65 - HN LEU 67 4.48 +/- 0.13 14.687% * 0.3537% (0.76 0.02 0.02) = 0.064% HB VAL 41 - HE3 TRP 27 7.84 +/- 0.78 0.624% * 0.0466% (0.10 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.70 +/- 0.18 0.077% * 0.3361% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.21 +/- 0.24 0.197% * 0.1030% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 8.72 +/- 0.55 0.291% * 0.0422% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 12.81 +/- 0.58 0.027% * 0.3706% (0.80 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 67 12.39 +/- 0.83 0.036% * 0.1737% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 16.38 +/- 0.29 0.006% * 0.4587% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.59 +/- 0.64 0.004% * 0.4015% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 17.17 +/- 0.89 0.005% * 0.2994% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 12.54 +/- 0.71 0.031% * 0.0376% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 15.32 +/- 0.38 0.009% * 0.0577% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 15.82 +/- 0.73 0.008% * 0.0505% (0.11 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 17.12 +/- 0.38 0.005% * 0.0550% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.87 +/- 0.31 0.005% * 0.0445% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.39 +/- 0.55 0.013% * 0.0130% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 22.26 +/- 0.29 0.001% * 0.1737% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 19.98 +/- 0.29 0.002% * 0.0218% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 25.47 +/- 0.67 0.000% * 0.0218% (0.05 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.785, support = 5.37, residual support = 57.9: HG LEU 67 - HN LEU 67 3.79 +/- 0.83 30.480% * 63.0294% (1.00 5.67 60.48) = 70.500% kept O HB3 LEU 67 - HN LEU 67 3.09 +/- 0.66 52.284% * 12.7214% (0.25 4.58 60.48) = 24.408% kept QG LYS+ 66 - HN LEU 67 4.28 +/- 0.40 6.057% * 22.8755% (0.41 4.99 10.14) = 5.084% kept HG LEU 73 - HE3 TRP 27 4.08 +/- 0.66 10.821% * 0.0170% (0.08 0.02 9.84) = 0.007% QB ALA 61 - HN LEU 67 7.63 +/- 0.17 0.203% * 0.0344% (0.15 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 67 10.31 +/- 0.65 0.031% * 0.2209% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 67 9.65 +/- 0.84 0.060% * 0.0999% (0.45 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 12.69 +/- 0.66 0.010% * 0.2209% (0.99 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 12.37 +/- 0.40 0.011% * 0.1531% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 13.10 +/- 0.64 0.008% * 0.1352% (0.61 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 14.13 +/- 1.06 0.005% * 0.1531% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.11 +/- 1.01 0.008% * 0.0278% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 13.59 +/- 0.65 0.006% * 0.0126% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.79 +/- 1.55 0.000% * 0.1618% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.09 +/- 0.75 0.002% * 0.0279% (0.13 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 18.33 +/- 0.53 0.001% * 0.0278% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 14.73 +/- 0.42 0.004% * 0.0070% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 18.32 +/- 1.01 0.001% * 0.0203% (0.09 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 14.71 +/- 0.51 0.004% * 0.0043% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 18.04 +/- 0.63 0.001% * 0.0115% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 20.70 +/- 1.07 0.000% * 0.0192% (0.09 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 21.01 +/- 0.46 0.000% * 0.0192% (0.09 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.309, support = 4.2, residual support = 60.4: QD1 LEU 67 - HN LEU 67 4.02 +/- 0.13 93.957% * 93.2420% (0.31 4.20 60.48) = 99.953% kept QD2 LEU 71 - HN LEU 67 8.14 +/- 0.25 1.413% * 1.3868% (0.97 0.02 0.02) = 0.022% QG2 ILE 119 - HN LEU 67 8.70 +/- 0.41 0.965% * 1.3868% (0.97 0.02 0.02) = 0.015% QD2 LEU 40 - HN LEU 67 8.72 +/- 0.45 0.962% * 0.3995% (0.28 0.02 0.02) = 0.004% QD2 LEU 71 - HE3 TRP 27 9.06 +/- 0.32 0.761% * 0.1743% (0.12 0.02 0.02) = 0.002% HG3 LYS+ 74 - HE3 TRP 27 8.87 +/- 0.22 0.841% * 0.0950% (0.07 0.02 0.02) = 0.001% QD1 ILE 103 - HE3 TRP 27 10.99 +/- 0.61 0.240% * 0.1802% (0.13 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 15.84 +/- 0.51 0.026% * 1.4338% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.62 +/- 0.76 0.043% * 0.7560% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 14.15 +/- 0.40 0.051% * 0.5908% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 9.87 +/- 0.79 0.492% * 0.0502% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.41 +/- 0.44 0.112% * 0.0743% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.14 +/- 0.50 0.128% * 0.0558% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 18.88 +/- 0.44 0.009% * 0.1743% (0.12 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 6.06, residual support = 26.4: O HA LYS+ 65 - HN LYS+ 66 3.56 +/- 0.03 98.845% * 96.5440% (0.61 6.06 26.45) = 99.995% kept HA2 GLY 16 - HN LYS+ 66 7.70 +/- 0.37 1.012% * 0.3611% (0.69 0.02 0.02) = 0.004% HA ALA 120 - HN LYS+ 66 12.00 +/- 0.58 0.071% * 0.5073% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 66 13.02 +/- 0.47 0.043% * 0.4715% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.60 +/- 0.38 0.021% * 0.2976% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.27 +/- 0.30 0.005% * 0.4973% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 22.77 +/- 0.41 0.001% * 0.5210% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 22.78 +/- 0.18 0.001% * 0.4391% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 25.08 +/- 0.27 0.001% * 0.3611% (0.69 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.6, residual support = 5.63: HA LEU 63 - HN LYS+ 66 3.33 +/- 0.14 99.998% * 98.5911% (0.99 1.60 5.63) = 100.000% kept HA2 GLY 101 - HN LYS+ 66 21.97 +/- 0.61 0.001% * 0.5564% (0.45 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 66 23.57 +/- 0.27 0.001% * 0.8525% (0.69 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.96, residual support = 18.2: HA ALA 64 - HN LYS+ 66 4.23 +/- 0.17 71.956% * 75.2295% (0.95 3.80 6.79) = 89.105% kept QE LYS+ 66 - HN LYS+ 66 5.04 +/- 0.31 27.041% * 24.4734% (0.22 5.25 111.86) = 10.893% kept HB2 PHE 72 - HN LYS+ 66 8.62 +/- 0.27 1.000% * 0.0932% (0.22 0.02 0.02) = 0.002% HB3 ASN 35 - HN LYS+ 66 22.51 +/- 0.45 0.003% * 0.2038% (0.49 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.749, support = 5.28, residual support = 86.6: O QB LYS+ 66 - HN LYS+ 66 2.27 +/- 0.09 81.347% * 35.0217% (0.65 5.00 111.86) = 70.465% kept QB LYS+ 65 - HN LYS+ 66 2.92 +/- 0.11 18.635% * 64.0771% (0.99 5.97 26.45) = 29.535% kept HB3 GLN 17 - HN LYS+ 66 9.86 +/- 0.32 0.012% * 0.1140% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.74 +/- 0.19 0.003% * 0.2124% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 15.53 +/- 0.26 0.001% * 0.1944% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 14.69 +/- 0.46 0.001% * 0.0972% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.93 +/- 0.59 0.000% * 0.2163% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 18.43 +/- 0.86 0.000% * 0.0669% (0.31 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.47, 7.27, 117.25 ppm): 10 chemical-shift based assignments, quality = 0.358, support = 4.18, residual support = 82.8: QG LYS+ 66 - HN LYS+ 66 2.86 +/- 0.54 90.717% * 19.5172% (0.15 4.56 111.86) = 71.415% kept HG LEU 67 - HN LYS+ 66 5.21 +/- 1.15 9.127% * 77.6451% (0.87 3.22 10.14) = 28.583% kept QB ALA 120 - HN LYS+ 66 11.75 +/- 0.44 0.030% * 0.5359% (0.97 0.02 0.02) = 0.001% HB3 LEU 115 - HN LYS+ 66 11.58 +/- 0.74 0.032% * 0.4243% (0.76 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.71 +/- 0.80 0.029% * 0.4446% (0.80 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 12.11 +/- 0.62 0.027% * 0.4243% (0.76 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 12.74 +/- 0.95 0.018% * 0.5359% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.45 +/- 0.30 0.012% * 0.1099% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 14.59 +/- 0.64 0.008% * 0.1544% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 22.36 +/- 1.64 0.001% * 0.2084% (0.38 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.01 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.15, residual support = 6.79: QB ALA 64 - HN LYS+ 66 4.44 +/- 0.09 100.000% *100.0000% (0.95 3.15 6.79) = 100.000% kept Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.07, residual support = 160.8: O HA LYS+ 65 - HN LYS+ 65 2.83 +/- 0.03 99.532% * 97.8002% (0.64 6.07 160.82) = 99.998% kept HA2 GLY 16 - HN LYS+ 65 7.03 +/- 0.34 0.447% * 0.3368% (0.67 0.02 0.02) = 0.002% HA ALA 120 - HN LYS+ 65 13.91 +/- 0.59 0.007% * 0.3301% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.89 +/- 0.46 0.005% * 0.1976% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.33 +/- 0.29 0.002% * 0.2258% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.47 +/- 0.39 0.004% * 0.0870% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 20.95 +/- 0.46 0.001% * 0.2667% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 21.02 +/- 0.20 0.001% * 0.1699% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 20.31 +/- 0.92 0.001% * 0.1190% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 24.06 +/- 0.30 0.000% * 0.3368% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 22.09 +/- 0.37 0.000% * 0.0691% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 25.26 +/- 0.26 0.000% * 0.0611% (0.12 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 4.63, residual support = 26.6: O HA ALA 64 - HN LYS+ 65 3.59 +/- 0.02 96.295% * 99.5761% (0.65 4.63 26.58) = 99.996% kept QE LYS+ 66 - HN LYS+ 65 6.87 +/- 0.49 2.189% * 0.1013% (0.15 0.02 26.45) = 0.002% HB2 PHE 72 - HN LYS+ 65 7.25 +/- 0.33 1.515% * 0.1013% (0.15 0.02 0.02) = 0.002% HB3 ASN 35 - HN LYS+ 65 22.41 +/- 0.46 0.002% * 0.2214% (0.34 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.528, support = 6.62, residual support = 160.8: O QB LYS+ 65 - HN LYS+ 65 2.19 +/- 0.06 98.451% * 97.7012% (0.53 6.62 160.82) = 99.994% kept QB LYS+ 66 - HN LYS+ 65 4.42 +/- 0.17 1.498% * 0.3654% (0.65 0.02 26.45) = 0.006% HB3 GLN 17 - HN LYS+ 65 8.05 +/- 0.39 0.042% * 0.0860% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 12.29 +/- 0.29 0.003% * 0.2805% (0.50 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 14.23 +/- 0.29 0.001% * 0.3828% (0.68 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 14.49 +/- 0.46 0.001% * 0.3093% (0.55 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 13.50 +/- 0.81 0.002% * 0.1450% (0.26 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 18.72 +/- 0.90 0.000% * 0.2499% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.73 +/- 0.53 0.000% * 0.3350% (0.60 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 19.97 +/- 0.26 0.000% * 0.1450% (0.26 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 5.43, residual support = 160.8: HG2 LYS+ 65 - HN LYS+ 65 3.21 +/- 0.32 97.203% * 91.2939% (0.14 5.43 160.82) = 99.971% kept HG LEU 67 - HN LYS+ 65 6.76 +/- 1.16 2.544% * 0.8932% (0.36 0.02 0.02) = 0.026% HB3 LEU 40 - HN LYS+ 65 12.57 +/- 0.92 0.034% * 1.6938% (0.69 0.02 0.02) = 0.001% HG LEU 115 - HN LYS+ 65 12.88 +/- 1.14 0.036% * 1.6059% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 11.50 +/- 0.32 0.054% * 0.8263% (0.34 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 65 13.20 +/- 0.45 0.025% * 1.6059% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 11.59 +/- 0.70 0.052% * 0.6979% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 12.92 +/- 0.73 0.028% * 0.6979% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.35 +/- 0.32 0.009% * 0.4233% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 14.83 +/- 0.98 0.014% * 0.2619% (0.11 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.203, support = 4.98, residual support = 146.1: HG3 LYS+ 65 - HN LYS+ 65 3.19 +/- 0.41 91.631% * 43.4702% (0.17 5.27 160.82) = 90.752% kept HB2 LEU 63 - HN LYS+ 65 4.99 +/- 0.24 7.961% * 50.9681% (0.50 2.12 1.25) = 9.245% kept HB3 ASP- 44 - HN LYS+ 65 10.23 +/- 0.39 0.112% * 0.5530% (0.58 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 65 9.00 +/- 0.36 0.217% * 0.1651% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 13.86 +/- 0.80 0.018% * 0.6263% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 65 14.66 +/- 0.31 0.012% * 0.6562% (0.68 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 15.99 +/- 0.69 0.008% * 0.6562% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 14.09 +/- 0.38 0.015% * 0.2043% (0.21 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 18.20 +/- 0.24 0.003% * 0.6606% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.11 +/- 0.39 0.005% * 0.2722% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 18.08 +/- 0.38 0.003% * 0.3483% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.44 +/- 0.50 0.004% * 0.1310% (0.14 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 21.17 +/- 0.39 0.001% * 0.4015% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 17.43 +/- 0.43 0.004% * 0.1159% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 19.88 +/- 0.47 0.002% * 0.2485% (0.26 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 20.51 +/- 0.44 0.002% * 0.2968% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 23.57 +/- 1.17 0.001% * 0.2258% (0.24 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.63, residual support = 26.6: QB ALA 64 - HN LYS+ 65 2.71 +/- 0.13 100.000% *100.0000% (0.65 4.63 26.58) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 7.13: HA ALA 61 - HN ALA 64 3.64 +/- 0.16 99.148% * 95.1123% (0.95 0.75 7.13) = 99.982% kept HD2 PRO 68 - HN ALA 64 8.72 +/- 0.14 0.550% * 2.1470% (0.80 0.02 0.02) = 0.013% HD3 PRO 58 - HN ALA 64 9.72 +/- 0.25 0.282% * 1.7345% (0.65 0.02 0.02) = 0.005% HA VAL 75 - HN ALA 64 15.19 +/- 0.31 0.020% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.22, residual support = 20.8: O HA ALA 64 - HN ALA 64 2.81 +/- 0.03 98.794% * 99.5357% (0.95 4.22 20.78) = 99.999% kept HB2 PHE 72 - HN ALA 64 6.11 +/- 0.28 0.975% * 0.1109% (0.22 0.02 38.89) = 0.001% QE LYS+ 66 - HN ALA 64 7.80 +/- 0.43 0.230% * 0.1109% (0.22 0.02 6.79) = 0.000% HB3 ASN 35 - HN ALA 64 21.27 +/- 0.50 0.001% * 0.2425% (0.49 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 894 (1.80, 6.46, 118.53 ppm): 9 chemical-shift based assignments, quality = 0.869, support = 4.67, residual support = 24.7: QB LYS+ 65 - HN ALA 64 4.44 +/- 0.10 65.122% * 82.2579% (0.92 4.88 26.58) = 90.760% kept QB LYS+ 66 - HN ALA 64 4.98 +/- 0.15 33.317% * 16.3555% (0.34 2.62 6.79) = 9.232% kept HB3 GLN 17 - HN ALA 64 8.96 +/- 0.27 0.994% * 0.3053% (0.84 0.02 1.97) = 0.005% HB2 LEU 71 - HN ALA 64 11.41 +/- 0.25 0.230% * 0.3457% (0.95 0.02 0.02) = 0.001% HG2 PRO 93 - HN ALA 64 12.06 +/- 0.28 0.165% * 0.2217% (0.61 0.02 0.02) = 0.001% HB VAL 41 - HN ALA 64 13.00 +/- 0.36 0.106% * 0.0723% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 18.17 +/- 0.47 0.014% * 0.3053% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 14.91 +/- 0.65 0.048% * 0.0723% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 22.02 +/- 0.67 0.004% * 0.0640% (0.18 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 6.84, residual support = 54.1: HB2 LEU 63 - HN ALA 64 2.81 +/- 0.25 96.674% * 96.6354% (0.73 6.84 54.14) = 99.996% kept HG3 LYS+ 65 - HN ALA 64 5.44 +/- 0.58 2.621% * 0.0970% (0.25 0.02 26.58) = 0.003% HB3 ASP- 44 - HN ALA 64 7.83 +/- 0.48 0.229% * 0.3249% (0.84 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 64 7.08 +/- 0.42 0.414% * 0.0970% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 64 12.44 +/- 0.31 0.014% * 0.3855% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 64 13.90 +/- 0.72 0.007% * 0.3855% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 14.15 +/- 0.67 0.007% * 0.3679% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 12.43 +/- 0.42 0.014% * 0.1201% (0.31 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 16.22 +/- 0.27 0.003% * 0.3881% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.75 +/- 0.43 0.003% * 0.2046% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 15.56 +/- 0.40 0.004% * 0.1599% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 17.62 +/- 0.52 0.002% * 0.1460% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 19.11 +/- 0.41 0.001% * 0.2359% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 18.97 +/- 0.43 0.001% * 0.1744% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 16.30 +/- 0.44 0.003% * 0.0681% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.85 +/- 0.50 0.002% * 0.0770% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 21.82 +/- 1.13 0.001% * 0.1327% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.05, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 6.8, residual support = 54.1: HG LEU 63 - HN ALA 64 4.41 +/- 0.81 94.078% * 98.5935% (0.53 6.80 54.14) = 99.992% kept QD1 ILE 119 - HN ALA 64 7.37 +/- 0.54 5.499% * 0.1091% (0.20 0.02 0.02) = 0.006% HG3 LYS+ 112 - HN ALA 64 13.86 +/- 0.87 0.134% * 0.5089% (0.92 0.02 0.02) = 0.001% HB2 LEU 104 - HN ALA 64 13.20 +/- 0.47 0.184% * 0.2472% (0.45 0.02 0.02) = 0.000% QG2 VAL 108 - HN ALA 64 14.95 +/- 0.29 0.082% * 0.3344% (0.61 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.60 +/- 0.47 0.023% * 0.2069% (0.38 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 3 structures by 0.02 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.83, residual support = 54.1: HB3 LEU 63 - HN ALA 64 3.34 +/- 0.50 84.443% * 99.3421% (0.97 6.83 54.14) = 99.972% kept QG1 VAL 18 - HN ALA 64 4.62 +/- 0.19 13.857% * 0.1586% (0.53 0.02 4.09) = 0.026% QG1 VAL 70 - HN ALA 64 7.25 +/- 0.61 1.355% * 0.1239% (0.41 0.02 0.02) = 0.002% QD1 LEU 123 - HN ALA 64 9.73 +/- 0.53 0.211% * 0.0671% (0.22 0.02 0.02) = 0.000% QD1 LEU 71 - HN ALA 64 10.45 +/- 0.76 0.123% * 0.0671% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 15.43 +/- 0.23 0.011% * 0.2413% (0.80 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.832, support = 6.19, residual support = 54.1: QD2 LEU 63 - HN ALA 64 4.31 +/- 0.62 49.404% * 60.6482% (1.00 5.89 54.14) = 61.235% kept QD1 LEU 63 - HN ALA 64 4.37 +/- 0.38 48.827% * 38.8442% (0.57 6.67 54.14) = 38.762% kept QD2 LEU 115 - HN ALA 64 8.23 +/- 0.43 1.074% * 0.0513% (0.25 0.02 0.02) = 0.001% QG2 VAL 41 - HN ALA 64 10.41 +/- 0.53 0.305% * 0.1248% (0.61 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.97 +/- 0.82 0.245% * 0.1165% (0.57 0.02 0.02) = 0.001% QD2 LEU 98 - HN ALA 64 12.34 +/- 0.62 0.106% * 0.0846% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.62 +/- 0.49 0.026% * 0.0458% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 17.51 +/- 0.65 0.013% * 0.0846% (0.41 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.22, residual support = 20.8: O QB ALA 64 - HN ALA 64 2.02 +/- 0.07 100.000% *100.0000% (0.95 4.22 20.78) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 41.8: O HA ASP- 62 - HN LEU 63 3.59 +/- 0.02 99.954% * 99.3502% (0.97 5.14 41.76) = 100.000% kept HA SER 117 - HN LEU 63 13.12 +/- 0.37 0.043% * 0.1646% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.30 +/- 0.42 0.002% * 0.3206% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 26.46 +/- 0.38 0.001% * 0.1646% (0.41 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 901 (3.93, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 11.6: HA PHE 60 - HN LEU 63 3.07 +/- 0.14 99.903% * 92.4872% (0.69 1.50 11.64) = 99.999% kept QB SER 117 - HN LEU 63 12.32 +/- 0.30 0.026% * 1.7794% (0.99 0.02 0.02) = 0.000% HA LYS+ 121 - HN LEU 63 12.75 +/- 0.36 0.021% * 1.3720% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN LEU 63 11.51 +/- 0.47 0.040% * 0.6124% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN LEU 63 14.92 +/- 0.30 0.008% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 18.83 +/- 0.14 0.002% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 19.90 +/- 0.36 0.001% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 236.7: O HA LEU 63 - HN LEU 63 2.80 +/- 0.03 99.999% * 99.6052% (0.76 7.54 236.73) = 100.000% kept HA2 GLY 101 - HN LEU 63 22.22 +/- 0.58 0.000% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 22.13 +/- 0.28 0.000% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.14, residual support = 41.8: HB2 ASP- 62 - HN LEU 63 2.97 +/- 0.39 99.982% * 99.7443% (0.98 5.14 41.76) = 100.000% kept HB2 PRO 52 - HN LEU 63 15.36 +/- 0.25 0.007% * 0.1774% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 14.06 +/- 0.30 0.011% * 0.0783% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.14, residual support = 41.8: HB3 ASP- 62 - HN LEU 63 3.37 +/- 0.32 99.984% * 98.9317% (0.95 5.14 41.76) = 100.000% kept HG3 MET 96 - HN LEU 63 15.10 +/- 0.44 0.014% * 0.3755% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 24.65 +/- 1.81 0.001% * 0.2953% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 25.05 +/- 0.61 0.001% * 0.2303% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 23.96 +/- 1.06 0.001% * 0.1672% (0.41 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 8.16, residual support = 236.7: O HB2 LEU 63 - HN LEU 63 2.12 +/- 0.09 99.830% * 97.1630% (0.73 8.16 236.73) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.64 +/- 0.49 0.116% * 0.0818% (0.25 0.02 1.25) = 0.000% HB3 ASP- 44 - HN LEU 63 8.89 +/- 0.41 0.022% * 0.2739% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 8.91 +/- 0.42 0.021% * 0.0818% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 12.47 +/- 0.27 0.003% * 0.3251% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 13.35 +/- 0.51 0.002% * 0.3102% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 15.17 +/- 0.70 0.001% * 0.3251% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.31 +/- 0.36 0.002% * 0.1348% (0.41 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 17.02 +/- 0.27 0.000% * 0.3272% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 15.81 +/- 0.45 0.001% * 0.1725% (0.53 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 14.64 +/- 0.45 0.001% * 0.1012% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.26 +/- 0.43 0.001% * 0.1231% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 20.62 +/- 0.39 0.000% * 0.1989% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 17.63 +/- 0.43 0.000% * 0.0574% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 21.16 +/- 0.44 0.000% * 0.1470% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 19.37 +/- 0.47 0.000% * 0.0649% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 22.56 +/- 1.17 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 0.02, residual support = 236.5: HG LEU 63 - HN LEU 63 3.22 +/- 0.54 99.606% * 34.6541% (1.00 0.02 236.73) = 99.889% kept QG1 VAL 107 - HN LEU 63 8.88 +/- 0.37 0.321% * 6.0825% (0.18 0.02 0.02) = 0.056% HG3 LYS+ 112 - HN LEU 63 11.73 +/- 0.84 0.071% * 25.2200% (0.73 0.02 0.02) = 0.052% QG2 VAL 24 - HN LEU 63 20.23 +/- 0.54 0.002% * 34.0434% (0.98 0.02 0.02) = 0.002% Distance limit 3.45 A violated in 8 structures by 0.15 A, eliminated. Peak unassigned. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.61, residual support = 236.7: O HB3 LEU 63 - HN LEU 63 3.39 +/- 0.11 96.986% * 99.4092% (0.97 7.61 236.73) = 99.996% kept QG1 VAL 18 - HN LEU 63 6.52 +/- 0.18 1.997% * 0.1424% (0.53 0.02 0.02) = 0.003% QG1 VAL 70 - HN LEU 63 8.52 +/- 0.55 0.460% * 0.1113% (0.41 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 63 8.24 +/- 0.46 0.504% * 0.0603% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 63 14.87 +/- 0.26 0.014% * 0.2167% (0.80 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 63 12.63 +/- 0.77 0.039% * 0.0603% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.859, support = 7.4, residual support = 236.7: QD2 LEU 63 - HN LEU 63 3.43 +/- 0.73 60.029% * 49.0398% (0.84 7.52 236.73) = 60.657% kept QD1 LEU 63 - HN LEU 63 3.85 +/- 0.19 37.799% * 50.5097% (0.90 7.21 236.73) = 39.339% kept QD2 LEU 115 - HN LEU 63 6.20 +/- 0.33 2.056% * 0.0884% (0.57 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 63 12.82 +/- 0.83 0.026% * 0.1401% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.22 +/- 0.66 0.033% * 0.0482% (0.31 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 12.24 +/- 0.52 0.033% * 0.0434% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 13.59 +/- 0.66 0.017% * 0.0241% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 17.14 +/- 0.56 0.004% * 0.0822% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 18.94 +/- 0.61 0.003% * 0.0241% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.62 +/- 0.32 99.993% * 99.6574% (0.84 3.84 41.01) = 100.000% kept HB2 PRO 52 - HN ASP- 62 15.07 +/- 0.33 0.003% * 0.2377% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.56 +/- 0.22 0.004% * 0.1049% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.45, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 3.84, residual support = 41.0: O HB3 ASP- 62 - HN ASP- 62 2.41 +/- 0.36 99.999% * 98.5729% (0.82 3.84 41.01) = 100.000% kept HG3 MET 96 - HN ASP- 62 17.07 +/- 0.45 0.001% * 0.5016% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 26.51 +/- 1.88 0.000% * 0.3945% (0.63 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 26.47 +/- 0.62 0.000% * 0.3076% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 25.19 +/- 1.11 0.000% * 0.2234% (0.35 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.299, support = 0.0185, residual support = 0.0185: QB LYS+ 66 - HN ASP- 62 5.90 +/- 0.13 94.402% * 5.0993% (0.32 0.02 0.02) = 92.477% kept HG LEU 123 - HN ASP- 62 12.61 +/- 0.54 1.026% * 12.8527% (0.82 0.02 0.02) = 2.534% HG3 PRO 68 - HN ASP- 62 12.69 +/- 0.20 0.958% * 8.7895% (0.56 0.02 0.02) = 1.618% HG2 PRO 93 - HN ASP- 62 11.41 +/- 0.33 1.829% * 2.3795% (0.15 0.02 0.02) = 0.836% HB3 ASP- 105 - HN ASP- 62 13.81 +/- 0.45 0.584% * 7.1484% (0.45 0.02 0.02) = 0.802% HG2 ARG+ 54 - HN ASP- 62 15.04 +/- 0.34 0.350% * 7.6923% (0.49 0.02 0.02) = 0.517% HB3 PRO 52 - HN ASP- 62 16.62 +/- 0.31 0.189% * 12.8527% (0.82 0.02 0.02) = 0.468% HB VAL 41 - HN ASP- 62 17.03 +/- 0.41 0.166% * 7.6923% (0.49 0.02 0.02) = 0.245% QB LYS+ 106 - HN ASP- 62 16.01 +/- 0.45 0.239% * 3.3879% (0.21 0.02 0.02) = 0.156% HG12 ILE 103 - HN ASP- 62 19.54 +/- 0.97 0.075% * 9.8662% (0.63 0.02 0.02) = 0.141% QB LYS+ 33 - HN ASP- 62 19.17 +/- 0.51 0.082% * 5.5858% (0.35 0.02 0.02) = 0.088% HB ILE 103 - HN ASP- 62 20.84 +/- 0.51 0.049% * 8.2409% (0.52 0.02 0.02) = 0.078% HB3 GLN 90 - HN ASP- 62 23.06 +/- 0.45 0.027% * 4.6346% (0.29 0.02 0.02) = 0.024% QB LYS+ 81 - HN ASP- 62 23.37 +/- 0.45 0.025% * 3.7777% (0.24 0.02 0.02) = 0.018% Distance limit 4.58 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 912 (1.42, 7.86, 120.86 ppm): 12 chemical-shift based assignments, quality = 0.796, support = 2.79, residual support = 8.25: QB ALA 61 - HN ASP- 62 2.78 +/- 0.09 97.954% * 94.7960% (0.80 2.79 8.25) = 99.990% kept QG LYS+ 66 - HN ASP- 62 5.75 +/- 0.98 1.902% * 0.4468% (0.52 0.02 0.02) = 0.009% HB3 LEU 67 - HN ASP- 62 9.24 +/- 0.94 0.083% * 0.5898% (0.69 0.02 0.02) = 0.001% QB ALA 110 - HN ASP- 62 10.27 +/- 0.26 0.040% * 0.7366% (0.86 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.53 +/- 0.36 0.005% * 0.7301% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 13.92 +/- 0.38 0.006% * 0.3585% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.11 +/- 0.47 0.004% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 15.76 +/- 0.59 0.003% * 0.3028% (0.35 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 17.20 +/- 0.40 0.002% * 0.1837% (0.21 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 21.89 +/- 0.89 0.000% * 0.7349% (0.86 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 22.27 +/- 1.06 0.000% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 24.69 +/- 1.57 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.82, 7.59, 120.97 ppm): 10 chemical-shift based assignments, quality = 0.852, support = 1.56, residual support = 3.38: QB LYS+ 65 - HN LEU 63 4.68 +/- 0.20 43.811% * 55.0892% (0.76 1.93 1.25) = 51.397% kept QB LYS+ 66 - HN LEU 63 4.49 +/- 0.11 55.418% * 41.1775% (0.95 1.17 5.63) = 48.596% kept HG2 PRO 93 - HN LEU 63 11.45 +/- 0.25 0.201% * 0.7392% (0.99 0.02 0.02) = 0.003% HG LEU 123 - HN LEU 63 11.51 +/- 0.56 0.203% * 0.2799% (0.38 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 11.34 +/- 0.36 0.216% * 0.1660% (0.22 0.02 0.02) = 0.001% HB2 LEU 71 - HN LEU 63 13.88 +/- 0.29 0.064% * 0.5416% (0.73 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 15.03 +/- 0.36 0.040% * 0.5972% (0.80 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 17.36 +/- 0.95 0.017% * 0.4825% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 18.79 +/- 0.47 0.010% * 0.6470% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 16.99 +/- 0.25 0.019% * 0.2799% (0.38 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.04, residual support = 41.6: O HA PHE 60 - HN ALA 61 3.63 +/- 0.01 99.882% * 97.6379% (0.69 5.04 41.57) = 100.000% kept QB SER 117 - HN ALA 61 14.10 +/- 0.26 0.029% * 0.5594% (0.99 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 14.21 +/- 0.57 0.029% * 0.3877% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 15.48 +/- 0.27 0.017% * 0.4715% (0.84 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 16.32 +/- 0.30 0.012% * 0.4314% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 14.84 +/- 0.32 0.022% * 0.1925% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 17.23 +/- 0.46 0.009% * 0.3196% (0.57 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.74, residual support = 17.9: O HA ALA 61 - HN ALA 61 2.76 +/- 0.03 98.156% * 98.6123% (0.95 2.74 17.86) = 99.991% kept HD3 PRO 58 - HN ALA 61 5.38 +/- 0.15 1.833% * 0.4924% (0.65 0.02 1.15) = 0.009% HD2 PRO 68 - HN ALA 61 13.20 +/- 0.20 0.008% * 0.6095% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 15.43 +/- 0.37 0.003% * 0.2857% (0.38 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.86, residual support = 41.6: HB2 PHE 60 - HN ALA 61 2.86 +/- 0.25 99.954% * 99.4636% (0.84 4.86 41.57) = 100.000% kept HB THR 46 - HN ALA 61 11.14 +/- 0.59 0.044% * 0.0970% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 19.11 +/- 0.51 0.001% * 0.4394% (0.90 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.04, residual support = 41.6: HB3 PHE 60 - HN ALA 61 2.79 +/- 0.46 99.982% * 99.1983% (0.98 5.04 41.57) = 100.000% kept HB2 PHE 97 - HN ALA 61 14.80 +/- 0.45 0.010% * 0.1652% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 17.29 +/- 0.90 0.005% * 0.3486% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 18.28 +/- 0.47 0.002% * 0.1508% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 23.97 +/- 0.62 0.000% * 0.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.99, residual support = 17.9: O QB ALA 61 - HN ALA 61 2.05 +/- 0.08 99.910% * 95.4462% (0.73 3.99 17.86) = 100.000% kept QG LYS+ 66 - HN ALA 61 7.98 +/- 0.91 0.036% * 0.6461% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.51 +/- 0.53 0.022% * 0.3998% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 8.82 +/- 0.29 0.017% * 0.3208% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.40 +/- 0.92 0.008% * 0.5718% (0.87 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 10.93 +/- 1.14 0.005% * 0.3208% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 14.79 +/- 0.56 0.001% * 0.6533% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 13.59 +/- 0.38 0.001% * 0.2710% (0.41 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 15.77 +/- 0.75 0.001% * 0.3998% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 19.81 +/- 0.99 0.000% * 0.3468% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 25.01 +/- 1.47 0.000% * 0.6235% (0.95 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 6.09, residual support = 37.9: HD3 PRO 58 - HN PHE 59 2.28 +/- 0.01 99.878% * 99.4986% (0.76 6.09 37.87) = 100.000% kept HA ALA 61 - HN PHE 59 7.00 +/- 0.14 0.121% * 0.1137% (0.26 0.02 0.94) = 0.000% HA VAL 75 - HN PHE 59 18.08 +/- 0.32 0.000% * 0.3217% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.73 +/- 0.16 0.001% * 0.0660% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 4.37, residual support = 56.2: O HB2 PHE 59 - HN PHE 59 2.80 +/- 0.07 99.625% * 98.1865% (0.76 4.37 56.19) = 99.998% kept QB PHE 55 - HN PHE 59 7.62 +/- 0.09 0.247% * 0.4285% (0.73 0.02 0.02) = 0.001% HB3 CYSS 53 - HN PHE 59 9.42 +/- 0.38 0.073% * 0.3111% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.12 +/- 0.34 0.026% * 0.3929% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 11.82 +/- 1.34 0.022% * 0.2747% (0.47 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.35 +/- 0.20 0.006% * 0.4062% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.98, residual support = 56.2: O HB3 PHE 59 - HN PHE 59 1.98 +/- 0.04 99.995% * 99.8372% (0.67 4.98 56.19) = 100.000% kept HB2 PHE 95 - HN PHE 59 10.41 +/- 0.22 0.005% * 0.0713% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 19.15 +/- 0.30 0.000% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.29, residual support = 37.9: O HB2 PRO 58 - HN PHE 59 4.15 +/- 0.05 99.466% * 95.4570% (0.19 6.29 37.87) = 99.994% kept HB2 GLN 116 - HN PHE 59 10.14 +/- 0.47 0.492% * 1.0166% (0.64 0.02 0.02) = 0.005% HB3 PHE 97 - HN PHE 59 15.85 +/- 0.22 0.032% * 0.8360% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 21.37 +/- 0.50 0.005% * 0.9745% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 25.90 +/- 0.64 0.002% * 1.1235% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 25.71 +/- 0.58 0.002% * 0.5924% (0.38 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.29, residual support = 37.9: HG2 PRO 58 - HN PHE 59 2.71 +/- 0.10 99.909% * 98.7263% (0.76 6.29 37.87) = 100.000% kept HB2 PRO 93 - HN PHE 59 9.63 +/- 0.35 0.055% * 0.1316% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.91 +/- 0.35 0.009% * 0.3139% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 11.15 +/- 0.26 0.021% * 0.0561% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 15.15 +/- 0.48 0.003% * 0.0433% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.17 +/- 0.67 0.002% * 0.0890% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 22.02 +/- 1.27 0.000% * 0.3195% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 28.29 +/- 3.40 0.000% * 0.3202% (0.77 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 6.29, residual support = 37.9: O HB3 PRO 58 - HN PHE 59 3.18 +/- 0.09 97.255% * 98.8026% (0.69 6.29 37.87) = 99.997% kept HB ILE 56 - HN PHE 59 5.78 +/- 0.10 2.726% * 0.0873% (0.19 0.02 17.78) = 0.002% HB2 MET 92 - HN PHE 59 14.98 +/- 0.35 0.009% * 0.2543% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 15.79 +/- 0.29 0.007% * 0.0873% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 21.17 +/- 0.29 0.001% * 0.1983% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 21.83 +/- 1.14 0.001% * 0.1843% (0.41 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 28.25 +/- 2.90 0.000% * 0.2543% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 26.88 +/- 0.38 0.000% * 0.1315% (0.29 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 3.57, residual support = 17.8: QG1 ILE 56 - HN PHE 59 2.99 +/- 0.13 99.956% * 97.3058% (0.67 3.57 17.78) = 100.000% kept HD2 LYS+ 111 - HN PHE 59 12.95 +/- 0.41 0.016% * 0.2141% (0.26 0.02 0.02) = 0.000% HB3 MET 92 - HN PHE 59 14.02 +/- 0.36 0.010% * 0.2815% (0.35 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 17.03 +/- 0.76 0.003% * 0.5027% (0.62 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 16.88 +/- 0.34 0.003% * 0.3808% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 19.15 +/- 0.50 0.002% * 0.5244% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 14.95 +/- 0.36 0.007% * 0.0969% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 20.52 +/- 0.70 0.001% * 0.4798% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 19.07 +/- 0.32 0.002% * 0.2141% (0.26 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.337, support = 0.0197, residual support = 1.97: HA ALA 61 - HN ALA 57 7.24 +/- 0.21 99.266% * 14.7090% (0.34 0.02 2.00) = 98.736% kept HD2 PRO 68 - HN ALA 57 17.14 +/- 0.21 0.572% * 22.6869% (0.53 0.02 0.02) = 0.877% HA VAL 24 - HN ALA 57 22.53 +/- 0.51 0.113% * 41.6148% (0.97 0.02 0.02) = 0.317% HA LYS+ 38 - HN ALA 57 25.81 +/- 0.25 0.049% * 20.9893% (0.49 0.02 0.02) = 0.070% Distance limit 3.72 A violated in 20 structures by 3.52 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.336, support = 0.02, residual support = 0.02: HB3 CYSS 53 - HN ALA 57 6.75 +/- 0.27 72.814% * 30.3140% (0.34 0.02 0.02) = 76.485% kept HD2 ARG+ 54 - HN ALA 57 9.83 +/- 1.27 10.630% * 36.5352% (0.41 0.02 0.02) = 13.457% kept HD3 PRO 93 - HN ALA 57 8.69 +/- 0.33 16.106% * 17.5871% (0.20 0.02 0.02) = 9.815% kept HD3 PRO 68 - HN ALA 57 15.81 +/- 0.26 0.450% * 15.5637% (0.18 0.02 0.02) = 0.243% Distance limit 4.73 A violated in 20 structures by 1.67 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.494, support = 4.58, residual support = 22.3: HB ILE 56 - HN ALA 57 3.94 +/- 0.07 83.800% * 23.6534% (0.25 4.79 20.90) = 62.141% kept HB3 PRO 58 - HN ALA 57 5.19 +/- 0.03 16.082% * 75.0909% (0.90 4.23 24.52) = 37.858% kept HB2 MET 92 - HN ALA 57 12.63 +/- 0.35 0.079% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 14.83 +/- 0.28 0.030% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 20.24 +/- 0.29 0.005% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 21.76 +/- 1.32 0.003% * 0.2085% (0.53 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 28.62 +/- 2.79 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 27.28 +/- 0.39 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.46, residual support = 22.7: O QB ALA 57 - HN ALA 57 3.05 +/- 0.02 99.899% * 97.6810% (0.92 4.46 22.73) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 11.52 +/- 0.65 0.037% * 0.4706% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.30 +/- 0.43 0.040% * 0.2311% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 13.55 +/- 0.26 0.013% * 0.4258% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 14.93 +/- 0.31 0.007% * 0.2498% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 18.05 +/- 0.50 0.002% * 0.3072% (0.65 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 21.33 +/- 1.00 0.001% * 0.3072% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 21.15 +/- 0.68 0.001% * 0.1952% (0.41 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 26.22 +/- 0.30 0.000% * 0.1320% (0.28 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 20.9: QG2 ILE 56 - HN ALA 57 2.38 +/- 0.26 99.980% * 97.2041% (0.87 4.79 20.90) = 100.000% kept QB ALA 91 - HN ALA 57 12.21 +/- 0.27 0.007% * 0.4518% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 57 11.96 +/- 1.16 0.010% * 0.2099% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 17.99 +/- 0.34 0.001% * 0.4518% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 17.06 +/- 0.37 0.001% * 0.3216% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 18.00 +/- 0.18 0.001% * 0.3216% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 19.44 +/- 0.82 0.000% * 0.1925% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 20.41 +/- 0.40 0.000% * 0.1597% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 22.69 +/- 0.82 0.000% * 0.2279% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 28.77 +/- 0.51 0.000% * 0.4589% (0.98 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 3.63, residual support = 61.5: O HB2 ASN 69 - HD21 ASN 69 2.38 +/- 0.11 99.975% * 98.2918% (0.36 3.63 61.47) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 10.56 +/- 1.70 0.024% * 0.6988% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 16.15 +/- 2.33 0.002% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.49 +/- 0.99 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.47 +/- 0.94 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 28.0: QG1 VAL 70 - HD21 ASN 69 3.35 +/- 0.73 98.516% * 97.4951% (0.32 4.15 28.00) = 99.994% kept QD1 LEU 71 - HD21 ASN 69 8.26 +/- 1.75 1.024% * 0.2833% (0.19 0.02 0.02) = 0.003% HB3 LEU 63 - HD21 ASN 69 10.93 +/- 0.62 0.162% * 0.8305% (0.56 0.02 0.02) = 0.001% QG1 VAL 18 - HD21 ASN 69 10.73 +/- 0.38 0.152% * 0.5705% (0.39 0.02 0.02) = 0.001% QD1 LEU 123 - HD21 ASN 69 11.82 +/- 1.10 0.143% * 0.2833% (0.19 0.02 0.02) = 0.000% QG1 VAL 108 - HD21 ASN 69 21.00 +/- 0.88 0.002% * 0.5373% (0.36 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.342, support = 0.0191, residual support = 0.0191: HA LYS+ 99 - HD21 ASN 69 10.92 +/- 2.20 12.696% * 19.7883% (0.53 0.02 0.02) = 35.259% kept HA LEU 40 - HD21 ASN 69 8.38 +/- 2.13 68.523% * 2.8311% (0.08 0.02 0.02) = 27.225% kept HA LEU 123 - HD21 ASN 69 13.15 +/- 1.36 12.902% * 14.3693% (0.39 0.02 0.02) = 26.018% kept HA ASN 35 - HD21 ASN 69 13.94 +/- 2.40 2.929% * 17.4728% (0.47 0.02 0.02) = 7.181% kept HA PHE 59 - HD21 ASN 69 16.40 +/- 0.85 2.373% * 8.6000% (0.23 0.02 0.02) = 2.865% HA ILE 56 - HD21 ASN 69 21.73 +/- 0.60 0.379% * 16.7505% (0.45 0.02 0.02) = 0.890% HA ASP- 113 - HD21 ASN 69 24.04 +/- 0.68 0.198% * 20.1881% (0.54 0.02 0.02) = 0.561% Distance limit 5.11 A violated in 20 structures by 2.67 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.51, residual support = 16.8: QB PHE 55 - HN ILE 56 2.46 +/- 0.05 97.215% * 97.8038% (0.97 4.51 16.84) = 99.987% kept HB3 CYSS 53 - HN ILE 56 4.89 +/- 0.11 1.622% * 0.4339% (0.97 0.02 0.02) = 0.007% HD3 PRO 93 - HN ILE 56 5.48 +/- 0.20 0.833% * 0.4486% (1.00 0.02 0.02) = 0.004% HD2 ARG+ 54 - HN ILE 56 7.03 +/- 0.80 0.243% * 0.4150% (0.92 0.02 0.02) = 0.001% HB2 PHE 59 - HN ILE 56 7.99 +/- 0.13 0.084% * 0.3436% (0.76 0.02 17.78) = 0.000% HD3 PRO 68 - HN ILE 56 20.07 +/- 0.29 0.000% * 0.4456% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 18.93 +/- 0.30 0.000% * 0.0195% (0.04 0.02 0.02) = 0.000% HB3 CYSS 53 - HZ2 TRP 87 19.83 +/- 0.64 0.000% * 0.0188% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 21.04 +/- 0.44 0.000% * 0.0188% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 21.18 +/- 0.66 0.000% * 0.0193% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 22.21 +/- 0.41 0.000% * 0.0149% (0.03 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 27.47 +/- 0.81 0.000% * 0.0180% (0.04 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 5.25, residual support = 115.3: O HB ILE 56 - HN ILE 56 2.45 +/- 0.08 99.543% * 97.3068% (0.87 5.25 115.32) = 100.000% kept HG2 ARG+ 54 - HN ILE 56 6.68 +/- 0.13 0.251% * 0.0748% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HN ILE 56 8.80 +/- 0.12 0.047% * 0.3421% (0.80 0.02 0.30) = 0.000% HB2 MET 92 - HN ILE 56 9.98 +/- 0.23 0.022% * 0.4042% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 8.19 +/- 0.36 0.075% * 0.0185% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 15.12 +/- 0.21 0.002% * 0.1916% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.80 +/- 0.43 0.001% * 0.1457% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.71 +/- 0.28 0.001% * 0.1757% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.65 +/- 0.30 0.001% * 0.0846% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 21.93 +/- 0.34 0.000% * 0.4263% (1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 11.54 +/- 0.53 0.010% * 0.0083% (0.02 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 10.80 +/- 0.44 0.014% * 0.0052% (0.01 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 10.32 +/- 0.63 0.019% * 0.0029% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 14.94 +/- 0.61 0.002% * 0.0179% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 12.95 +/- 0.15 0.005% * 0.0076% (0.02 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 16.30 +/- 0.60 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 23.71 +/- 0.37 0.000% * 0.1188% (0.28 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 22.04 +/- 0.36 0.000% * 0.0659% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 30.08 +/- 0.49 0.000% * 0.4123% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 15.20 +/- 0.51 0.002% * 0.0063% (0.01 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 13.96 +/- 0.67 0.003% * 0.0037% (0.01 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 22.80 +/- 0.29 0.000% * 0.0578% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 20.85 +/- 0.46 0.000% * 0.0161% (0.04 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 32.20 +/- 2.74 0.000% * 0.0659% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 25.43 +/- 0.48 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.31 +/- 0.63 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 25.68 +/- 0.47 0.000% * 0.0032% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 28.12 +/- 2.51 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 5.15, residual support = 115.3: QG1 ILE 56 - HN ILE 56 3.97 +/- 0.06 96.438% * 98.0186% (0.87 5.15 115.32) = 99.998% kept HB3 MET 92 - HN ILE 56 9.55 +/- 0.22 0.499% * 0.1967% (0.45 0.02 0.02) = 0.001% HD2 LYS+ 111 - HN ILE 56 10.36 +/- 0.51 0.324% * 0.1497% (0.34 0.02 2.31) = 0.001% HB2 LEU 73 - HZ2 TRP 87 7.93 +/- 0.44 1.593% * 0.0116% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 10.14 +/- 1.03 0.413% * 0.0152% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HN ILE 56 16.96 +/- 0.81 0.017% * 0.3514% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 17.27 +/- 0.27 0.014% * 0.2661% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HN ILE 56 16.01 +/- 0.20 0.022% * 0.1497% (0.34 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 9.85 +/- 0.08 0.413% * 0.0065% (0.01 0.02 13.57) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 12.02 +/- 0.60 0.131% * 0.0146% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 12.94 +/- 0.54 0.082% * 0.0159% (0.04 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 22.28 +/- 0.52 0.003% * 0.3665% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 23.46 +/- 0.64 0.002% * 0.3353% (0.76 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 20.36 +/- 0.39 0.005% * 0.0677% (0.15 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 15.25 +/- 0.34 0.030% * 0.0085% (0.02 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 18.78 +/- 0.47 0.009% * 0.0165% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.81 +/- 0.96 0.003% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 25.42 +/- 0.60 0.001% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.198, support = 0.86, residual support = 6.8: QB ALA 110 - HN ILE 56 2.93 +/- 0.15 99.091% * 52.0807% (0.20 0.86 6.80) = 99.964% kept HB3 LEU 115 - HN ILE 56 8.45 +/- 0.26 0.177% * 5.6492% (0.92 0.02 0.02) = 0.019% HG LEU 115 - HN ILE 56 8.71 +/- 0.57 0.162% * 2.2968% (0.38 0.02 0.02) = 0.007% QB ALA 61 - HN ILE 56 8.67 +/- 0.25 0.156% * 2.2968% (0.38 0.02 0.02) = 0.007% HG LEU 73 - HZ2 TRP 87 7.93 +/- 0.58 0.272% * 0.2382% (0.04 0.02 0.02) = 0.001% QG LYS+ 66 - HN ILE 56 14.66 +/- 0.75 0.007% * 4.4438% (0.73 0.02 0.02) = 0.001% QB ALA 120 - HN ILE 56 15.44 +/- 0.13 0.005% * 2.2968% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 56 18.04 +/- 1.02 0.002% * 5.1116% (0.84 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 56 18.90 +/- 0.66 0.001% * 5.4883% (0.90 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 56 17.76 +/- 0.93 0.002% * 3.2197% (0.53 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 12.29 +/- 0.77 0.020% * 0.2452% (0.04 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 56 20.91 +/- 0.80 0.001% * 5.6492% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 13.12 +/- 0.80 0.014% * 0.2563% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HZ2 TRP 87 10.65 +/- 1.07 0.056% * 0.0591% (0.01 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 19.77 +/- 1.23 0.001% * 1.3625% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 19.63 +/- 0.47 0.001% * 0.9442% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 27.72 +/- 1.36 0.000% * 5.9059% (0.97 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 21.97 +/- 0.61 0.001% * 1.2111% (0.20 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 13.34 +/- 0.52 0.012% * 0.0526% (0.01 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 17.83 +/- 0.88 0.002% * 0.2218% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 16.96 +/- 0.53 0.003% * 0.1397% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 14.72 +/- 0.83 0.007% * 0.0410% (0.01 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 19.63 +/- 0.42 0.001% * 0.2452% (0.04 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.35 +/- 0.82 0.001% * 0.1929% (0.03 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 18.53 +/- 0.57 0.002% * 0.0997% (0.02 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 16.90 +/- 0.34 0.003% * 0.0526% (0.01 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 20.67 +/- 0.57 0.001% * 0.0997% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 21.98 +/- 0.98 0.001% * 0.0997% (0.02 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.72, residual support = 115.3: QG2 ILE 56 - HN ILE 56 2.64 +/- 0.15 99.678% * 98.2083% (1.00 5.72 115.32) = 100.000% kept QB ALA 91 - HN ILE 56 10.08 +/- 0.19 0.034% * 0.2492% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 7.39 +/- 0.36 0.226% * 0.0141% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 12.74 +/- 0.82 0.008% * 0.0679% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 19.96 +/- 0.24 0.001% * 0.3246% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 20.72 +/- 0.41 0.000% * 0.2492% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 20.36 +/- 0.54 0.000% * 0.2220% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 12.35 +/- 0.48 0.010% * 0.0108% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 19.70 +/- 0.43 0.001% * 0.1288% (0.38 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 13.12 +/- 0.37 0.007% * 0.0096% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 14.77 +/- 0.78 0.004% * 0.0141% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 13.93 +/- 0.16 0.005% * 0.0108% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 16.16 +/- 0.32 0.002% * 0.0149% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 14.23 +/- 0.66 0.004% * 0.0056% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 13.16 +/- 0.58 0.007% * 0.0033% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 13.17 +/- 0.64 0.007% * 0.0026% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 22.35 +/- 0.86 0.000% * 0.0601% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 13.55 +/- 0.37 0.006% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 31.41 +/- 0.60 0.000% * 0.3246% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 25.28 +/- 0.74 0.000% * 0.0764% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 5.32, residual support = 67.9: HB3 CYSS 53 - HN ARG+ 54 4.17 +/- 0.11 35.812% * 34.6081% (0.94 5.13 29.61) = 46.423% kept HD2 ARG+ 54 - HN ARG+ 54 4.67 +/- 0.25 18.835% * 46.1852% (0.95 6.79 164.40) = 32.582% kept QB PHE 55 - HN ARG+ 54 4.30 +/- 0.15 29.801% * 18.7657% (0.76 3.45 2.63) = 20.947% kept HD3 PRO 93 - HN ARG+ 54 5.19 +/- 0.22 9.837% * 0.1220% (0.85 0.02 0.02) = 0.045% HB2 PHE 59 - HN ASP- 62 5.74 +/- 0.12 5.273% * 0.0134% (0.09 0.02 5.23) = 0.003% HD3 PRO 68 - HN ASP- 62 10.00 +/- 0.29 0.189% * 0.0221% (0.15 0.02 0.02) = 0.000% HB2 PHE 59 - HN ARG+ 54 12.28 +/- 0.16 0.055% * 0.0716% (0.50 0.02 0.02) = 0.000% HB3 CYSS 53 - HN ASP- 62 11.73 +/- 0.34 0.073% * 0.0252% (0.18 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 11.50 +/- 0.11 0.081% * 0.0204% (0.14 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 14.11 +/- 0.34 0.024% * 0.0228% (0.16 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 15.23 +/- 1.52 0.018% * 0.0255% (0.18 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 23.32 +/- 0.25 0.001% * 0.1180% (0.82 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.54, residual support = 164.4: O HB2 ARG+ 54 - HN ARG+ 54 3.18 +/- 0.48 99.487% * 91.2622% (0.26 6.54 164.40) = 99.999% kept HB2 LYS+ 111 - HN ARG+ 54 12.95 +/- 0.35 0.028% * 0.8035% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HN ASP- 62 9.92 +/- 0.34 0.137% * 0.1063% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 10.90 +/- 0.29 0.079% * 0.1363% (0.13 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 11.86 +/- 0.90 0.053% * 0.1861% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.68 +/- 0.89 0.021% * 0.2234% (0.21 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.98 +/- 0.42 0.011% * 0.3423% (0.32 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.20 +/- 0.39 0.025% * 0.1363% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 18.79 +/- 0.32 0.003% * 0.7287% (0.69 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 18.44 +/- 0.29 0.003% * 0.5681% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 15.21 +/- 0.23 0.010% * 0.1503% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 11.46 +/- 0.61 0.060% * 0.0254% (0.02 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.53 +/- 0.63 0.036% * 0.0418% (0.04 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 21.76 +/- 0.33 0.001% * 0.8705% (0.82 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 17.69 +/- 0.34 0.004% * 0.1629% (0.15 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.79 +/- 0.39 0.001% * 0.7287% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 14.89 +/- 0.20 0.012% * 0.0522% (0.05 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 24.62 +/- 0.97 0.001% * 0.9946% (0.94 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 22.99 +/- 0.34 0.001% * 0.5681% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 14.48 +/- 0.25 0.014% * 0.0329% (0.03 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.95 +/- 0.37 0.004% * 0.1063% (0.10 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 19.47 +/- 0.36 0.002% * 0.1757% (0.17 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 17.74 +/- 0.46 0.004% * 0.0640% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 26.81 +/- 0.63 0.000% * 0.5280% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 32.11 +/- 0.28 0.000% * 0.6492% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 24.82 +/- 0.45 0.001% * 0.1358% (0.13 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 24.54 +/- 0.45 0.001% * 0.1215% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 27.02 +/- 0.48 0.000% * 0.0988% (0.09 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.938, support = 6.68, residual support = 164.4: HG2 ARG+ 54 - HN ARG+ 54 3.16 +/- 0.16 95.314% * 97.0361% (0.94 6.68 164.40) = 99.995% kept HB3 PRO 52 - HN ARG+ 54 5.59 +/- 0.10 3.242% * 0.0905% (0.29 0.02 0.02) = 0.003% HB ILE 56 - HN ARG+ 54 6.59 +/- 0.16 1.219% * 0.1427% (0.46 0.02 0.02) = 0.002% HB ILE 56 - HN ASP- 62 9.66 +/- 0.18 0.121% * 0.0267% (0.09 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.69 +/- 0.20 0.023% * 0.0529% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 16.85 +/- 0.48 0.004% * 0.2829% (0.91 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 17.26 +/- 0.35 0.004% * 0.2706% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 17.50 +/- 0.20 0.003% * 0.2629% (0.85 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.81 +/- 0.45 0.014% * 0.0547% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 15.04 +/- 0.34 0.009% * 0.0544% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 20.09 +/- 0.33 0.001% * 0.2924% (0.94 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 12.61 +/- 0.54 0.025% * 0.0169% (0.05 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 16.01 +/- 0.45 0.006% * 0.0492% (0.16 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 24.62 +/- 0.36 0.000% * 0.2873% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.89 +/- 0.33 0.000% * 0.2905% (0.94 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 19.17 +/- 0.51 0.002% * 0.0544% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 25.91 +/- 0.23 0.000% * 0.2829% (0.91 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 16.62 +/- 0.31 0.005% * 0.0169% (0.05 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.84 +/- 0.51 0.001% * 0.0538% (0.17 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 23.45 +/- 0.39 0.001% * 0.0905% (0.29 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.86 +/- 0.37 0.001% * 0.0580% (0.19 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 23.06 +/- 0.45 0.001% * 0.0529% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 23.37 +/- 0.45 0.001% * 0.0506% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 18.90 +/- 0.38 0.002% * 0.0109% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 23.81 +/- 0.40 0.001% * 0.0187% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 32.63 +/- 0.47 0.000% * 0.1000% (0.32 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.78, residual support = 8.24: QB ALA 61 - HN ASP- 62 2.78 +/- 0.09 95.089% * 72.1179% (0.16 2.79 8.25) = 99.862% kept QB ALA 110 - HN ARG+ 54 5.01 +/- 0.19 2.890% * 2.9948% (0.95 0.02 0.02) = 0.126% QG LYS+ 66 - HN ASP- 62 5.75 +/- 0.98 1.841% * 0.3399% (0.11 0.02 0.02) = 0.009% QB ALA 61 - HN ARG+ 54 10.77 +/- 0.38 0.029% * 2.7645% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HN ASP- 62 9.24 +/- 0.94 0.081% * 0.4487% (0.14 0.02 0.02) = 0.001% QB ALA 110 - HN ASP- 62 10.27 +/- 0.26 0.039% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 14.87 +/- 0.40 0.004% * 1.4577% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 18.89 +/- 1.43 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.53 +/- 0.36 0.005% * 0.5554% (0.18 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 17.97 +/- 0.82 0.001% * 1.8164% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 19.01 +/- 0.93 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 13.92 +/- 0.38 0.006% * 0.2728% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 20.69 +/- 0.43 0.001% * 2.9683% (0.94 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 20.95 +/- 0.94 0.001% * 2.3980% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.11 +/- 0.47 0.004% * 0.2948% (0.09 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 20.28 +/- 0.49 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 15.76 +/- 0.59 0.003% * 0.2304% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 22.90 +/- 0.86 0.000% * 1.5756% (0.50 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.62 +/- 0.23 0.000% * 0.7468% (0.24 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 17.20 +/- 0.40 0.002% * 0.1397% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 21.89 +/- 0.89 0.000% * 0.5591% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 22.27 +/- 1.06 0.000% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 30.47 +/- 1.27 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 24.69 +/- 1.57 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 947 (3.96, 9.57, 121.38 ppm): 12 chemical-shift based assignments, quality = 0.395, support = 3.57, residual support = 13.7: HD2 PRO 52 - HN GLY 51 2.47 +/- 0.17 64.021% * 46.6845% (0.34 3.96 15.92) = 63.064% kept O HA2 GLY 51 - HN GLY 51 2.74 +/- 0.04 35.803% * 48.8915% (0.49 2.91 9.79) = 36.934% kept QB SER 48 - HN GLY 51 6.69 +/- 0.23 0.170% * 0.5284% (0.76 0.02 0.02) = 0.002% HB THR 94 - HN GLY 51 11.98 +/- 0.23 0.005% * 0.4473% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 16.06 +/- 0.39 0.001% * 0.6672% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 23.36 +/- 0.28 0.000% * 0.6382% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 18.35 +/- 0.29 0.000% * 0.1211% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 19.78 +/- 0.51 0.000% * 0.1724% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.77 +/- 0.28 0.000% * 0.6672% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 26.54 +/- 0.25 0.000% * 0.6540% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 27.11 +/- 0.33 0.000% * 0.3914% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 29.71 +/- 0.24 0.000% * 0.1368% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 948 (2.79, 6.60, 121.96 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 1.6, residual support = 7.87: O QB CYSS 50 - HN CYSS 50 2.86 +/- 0.03 99.367% * 96.4557% (0.69 1.60 7.87) = 99.990% kept HB3 ASP- 78 - HN CYSS 50 7.03 +/- 0.71 0.577% * 1.4624% (0.84 0.02 0.02) = 0.009% QE LYS+ 74 - HN CYSS 50 10.10 +/- 0.65 0.056% * 1.2714% (0.73 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYSS 50 24.66 +/- 0.38 0.000% * 0.2701% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYSS 50 28.93 +/- 0.32 0.000% * 0.5404% (0.31 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.29, residual support = 9.96: QB ALA 47 - HN CYSS 50 1.94 +/- 0.03 99.999% * 97.9636% (0.57 2.29 9.96) = 100.000% kept QB ALA 64 - HN CYSS 50 15.31 +/- 0.28 0.000% * 1.0957% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYSS 50 14.20 +/- 0.21 0.001% * 0.6765% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYSS 50 15.70 +/- 0.69 0.000% * 0.2643% (0.18 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.423, support = 3.91, residual support = 14.6: QB SER 48 - HN TRP 49 2.83 +/- 0.35 78.281% * 64.2431% (0.45 3.92 14.56) = 88.831% kept O HA SER 48 - HN TRP 49 3.61 +/- 0.00 20.116% * 31.4024% (0.22 3.86 14.56) = 11.158% kept HD2 PRO 52 - HN TRP 49 5.85 +/- 0.18 1.110% * 0.4729% (0.65 0.02 3.50) = 0.009% HA2 GLY 51 - HN TRP 49 6.75 +/- 0.03 0.469% * 0.1628% (0.22 0.02 0.02) = 0.001% QB SER 85 - HN TRP 49 13.72 +/- 0.40 0.007% * 0.7055% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 12.16 +/- 0.20 0.014% * 0.2494% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 17.01 +/- 0.28 0.002% * 0.3006% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 24.52 +/- 0.40 0.000% * 0.7246% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.25 +/- 0.36 0.000% * 0.7055% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 29.05 +/- 0.24 0.000% * 0.5022% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 27.89 +/- 0.28 0.000% * 0.3278% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 29.07 +/- 0.33 0.000% * 0.2033% (0.28 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 952 (3.15, 6.63, 116.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.12, residual support = 70.5: O HB3 TRP 49 - HN TRP 49 2.51 +/- 0.02 99.999% * 99.4965% (0.80 4.12 70.51) = 100.000% kept HB3 PHE 59 - HN TRP 49 17.84 +/- 0.22 0.001% * 0.5035% (0.84 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 954 (3.96, 9.44, 119.76 ppm): 12 chemical-shift based assignments, quality = 0.417, support = 2.61, residual support = 9.78: O QB SER 48 - HN SER 48 2.24 +/- 0.10 75.442% * 62.5678% (0.45 2.61 9.78) = 86.120% kept O HA SER 48 - HN SER 48 2.71 +/- 0.01 24.484% * 31.0702% (0.22 2.61 9.78) = 13.879% kept HD2 PRO 52 - HN SER 48 7.69 +/- 0.34 0.048% * 0.6910% (0.65 0.02 0.02) = 0.001% HA2 GLY 51 - HN SER 48 9.18 +/- 0.03 0.016% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 11.89 +/- 0.38 0.003% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.21 +/- 0.20 0.005% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 15.47 +/- 0.30 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 23.80 +/- 0.48 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 25.13 +/- 0.41 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 25.38 +/- 0.31 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 28.98 +/- 0.29 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.61 +/- 0.37 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 955 (0.38, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.08, residual support = 6.3: QB ALA 47 - HN SER 48 2.81 +/- 0.06 99.991% * 99.1201% (0.90 4.08 6.30) = 100.000% kept QG1 VAL 42 - HN SER 48 14.57 +/- 0.18 0.005% * 0.4337% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.13 +/- 0.36 0.003% * 0.2033% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 19.10 +/- 0.71 0.001% * 0.2428% (0.45 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 957 (3.40, 7.01, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 11.35 +/- 0.28 75.145% * 52.2208% (0.84 0.02 0.02) = 76.768% kept HB2 TRP 87 - HN ALA 47 13.67 +/- 0.23 24.855% * 47.7792% (0.76 0.02 0.02) = 23.232% kept Distance limit 4.41 A violated in 20 structures by 6.41 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.46, residual support = 9.95: QB CYSS 50 - HN ALA 47 3.34 +/- 0.30 96.444% * 98.0724% (0.97 2.46 9.96) = 99.980% kept QE LYS+ 74 - HN ALA 47 7.25 +/- 0.66 1.208% * 0.8086% (0.98 0.02 0.02) = 0.010% HB3 ASP- 78 - HN ALA 47 6.60 +/- 0.68 2.334% * 0.4016% (0.49 0.02 0.75) = 0.010% HB2 PHE 72 - HN ALA 47 15.02 +/- 0.32 0.014% * 0.1837% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 25.67 +/- 0.36 0.001% * 0.5337% (0.65 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.21, residual support = 12.7: QG2 THR 46 - HN ALA 47 2.83 +/- 0.61 99.815% * 97.5704% (0.97 3.21 12.69) = 99.999% kept QG2 VAL 18 - HN ALA 47 9.52 +/- 0.26 0.139% * 0.5657% (0.90 0.02 0.02) = 0.001% QG1 VAL 43 - HN ALA 47 12.00 +/- 0.38 0.030% * 0.4333% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 14.88 +/- 0.20 0.009% * 0.5967% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 16.31 +/- 0.64 0.005% * 0.3070% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.19 +/- 0.23 0.001% * 0.5269% (0.84 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 10.3: O QB ALA 47 - HN ALA 47 2.51 +/- 0.06 99.981% * 98.0236% (0.57 2.36 10.28) = 100.000% kept QG1 VAL 42 - HN ALA 47 11.47 +/- 0.19 0.011% * 0.6565% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 12.89 +/- 0.34 0.006% * 1.0634% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 15.09 +/- 0.67 0.002% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.25, residual support = 34.5: O HB THR 46 - HN THR 46 2.86 +/- 0.28 99.951% * 96.2187% (0.25 3.25 34.52) = 100.000% kept HB2 HIS 22 - HN THR 46 10.88 +/- 0.77 0.045% * 0.8102% (0.34 0.02 0.02) = 0.000% HA LYS+ 112 - HN THR 46 16.16 +/- 0.22 0.004% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 20.94 +/- 0.33 0.001% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.73, residual support = 12.3: QG2 THR 77 - HN THR 46 2.76 +/- 0.27 98.956% * 95.8016% (0.61 3.73 12.32) = 99.997% kept HB3 LEU 80 - HN THR 46 6.96 +/- 0.39 0.472% * 0.3478% (0.41 0.02 0.02) = 0.002% HB3 ASP- 44 - HN THR 46 6.88 +/- 0.46 0.535% * 0.1883% (0.22 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 11.61 +/- 0.15 0.021% * 0.8002% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 14.82 +/- 0.50 0.005% * 0.5472% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 13.95 +/- 0.49 0.007% * 0.2611% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 15.56 +/- 0.19 0.004% * 0.4789% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 21.37 +/- 0.26 0.001% * 0.7586% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 24.18 +/- 0.43 0.000% * 0.8163% (0.97 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 0.0184, residual support = 0.0184: QG2 VAL 108 - HN THR 46 11.28 +/- 0.48 75.281% * 32.0586% (0.99 0.02 0.02) = 82.121% kept QD1 ILE 119 - HN THR 46 15.52 +/- 0.46 11.366% * 25.8997% (0.80 0.02 0.02) = 10.017% kept HB2 LEU 104 - HN THR 46 18.12 +/- 0.32 4.428% * 32.0586% (0.99 0.02 0.02) = 4.830% HG3 LYS+ 112 - HN THR 46 16.24 +/- 0.76 8.925% * 9.9831% (0.31 0.02 0.02) = 3.032% Distance limit 4.93 A violated in 20 structures by 6.08 A, eliminated. Peak unassigned. Peak 964 (0.75, 8.46, 117.19 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.39, residual support = 34.5: QG2 THR 46 - HN THR 46 2.52 +/- 0.37 99.694% * 97.4006% (0.97 3.39 34.52) = 99.998% kept QG2 VAL 18 - HN THR 46 7.78 +/- 0.31 0.145% * 0.5947% (1.00 0.02 0.02) = 0.001% QG1 VAL 43 - HN THR 46 8.61 +/- 0.36 0.098% * 0.5638% (0.95 0.02 0.02) = 0.001% QD1 ILE 19 - HN THR 46 12.02 +/- 0.24 0.011% * 0.4094% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 12.87 +/- 0.67 0.008% * 0.4773% (0.80 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.85 +/- 0.37 0.038% * 0.0920% (0.15 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 13.25 +/- 0.31 0.006% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.48 +/- 0.24 0.001% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 965 (0.45, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.66, residual support = 1.9: QG1 VAL 75 - HN THR 46 4.16 +/- 0.41 99.875% * 99.0129% (0.92 1.66 1.90) = 99.999% kept QD1 LEU 115 - HN THR 46 12.92 +/- 0.42 0.125% * 0.9871% (0.76 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.2: HB THR 94 - HN PHE 45 4.24 +/- 0.06 98.833% * 94.1909% (0.65 3.30 27.20) = 99.994% kept QB SER 85 - HN PHE 45 11.51 +/- 0.26 0.249% * 0.8520% (0.97 0.02 0.02) = 0.002% QB SER 48 - HN PHE 45 11.82 +/- 0.13 0.211% * 0.6747% (0.76 0.02 0.02) = 0.002% HD2 PRO 52 - HN PHE 45 11.58 +/- 0.67 0.259% * 0.3012% (0.34 0.02 0.02) = 0.001% HA ALA 88 - HN PHE 45 11.57 +/- 0.31 0.242% * 0.1546% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 45 14.42 +/- 0.20 0.064% * 0.4297% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.48 +/- 0.31 0.029% * 0.8150% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.06 +/- 0.23 0.017% * 0.8520% (0.97 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.80 +/- 0.40 0.056% * 0.2201% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 19.83 +/- 0.26 0.009% * 0.8352% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.51 +/- 0.34 0.014% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 18.05 +/- 0.27 0.017% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.65, residual support = 77.1: O HB2 PHE 45 - HN PHE 45 2.15 +/- 0.04 99.982% * 99.2162% (0.99 3.65 77.06) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.26 +/- 0.24 0.016% * 0.2460% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.03 +/- 0.68 0.002% * 0.5378% (0.98 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.98, residual support = 77.1: O HB3 PHE 45 - HN PHE 45 3.44 +/- 0.02 98.988% * 98.0584% (0.87 3.98 77.06) = 99.997% kept HB VAL 107 - HN PHE 45 7.52 +/- 0.24 0.929% * 0.2549% (0.45 0.02 0.02) = 0.002% QE LYS+ 112 - HN PHE 45 12.96 +/- 0.44 0.035% * 0.4932% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 13.26 +/- 0.36 0.031% * 0.4553% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 15.42 +/- 0.47 0.012% * 0.2134% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 18.59 +/- 0.62 0.004% * 0.5248% (0.92 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.33, 8.74, 125.75 ppm): 13 chemical-shift based assignments, quality = 0.447, support = 3.32, residual support = 12.0: HB3 ASP- 44 - HN PHE 45 4.23 +/- 0.18 50.740% * 64.8341% (0.49 3.53 12.31) = 77.932% kept QG2 THR 77 - HN PHE 45 4.59 +/- 0.11 30.843% * 30.1142% (0.31 2.59 11.10) = 22.003% kept HB3 PRO 93 - HN PHE 45 5.36 +/- 0.24 12.539% * 0.1165% (0.15 0.02 0.02) = 0.035% QB ALA 84 - HN PHE 45 6.38 +/- 0.15 4.378% * 0.1322% (0.18 0.02 0.32) = 0.014% HB3 LEU 80 - HN PHE 45 9.08 +/- 0.30 0.534% * 0.5481% (0.73 0.02 0.02) = 0.007% QB ALA 88 - HN PHE 45 9.80 +/- 0.24 0.333% * 0.5185% (0.69 0.02 0.02) = 0.004% HB2 LEU 63 - HN PHE 45 11.00 +/- 0.51 0.171% * 0.4578% (0.61 0.02 0.02) = 0.002% HG LEU 98 - HN PHE 45 9.82 +/- 0.32 0.331% * 0.1882% (0.25 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 12.46 +/- 0.60 0.081% * 0.6967% (0.92 0.02 0.02) = 0.001% HB2 LEU 31 - HN PHE 45 14.27 +/- 0.27 0.034% * 0.6547% (0.87 0.02 0.02) = 0.001% HG2 LYS+ 99 - HN PHE 45 17.55 +/- 0.22 0.010% * 0.7531% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 21.32 +/- 0.41 0.003% * 0.7284% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 21.03 +/- 0.57 0.003% * 0.2575% (0.34 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 970 (0.08, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 1.11, residual support = 11.6: QD1 ILE 89 - HN PHE 45 4.10 +/- 0.17 97.058% * 96.0714% (0.80 1.11 11.64) = 99.936% kept QG2 VAL 83 - HN PHE 45 7.81 +/- 0.53 2.176% * 2.1211% (0.98 0.02 0.77) = 0.049% QD2 LEU 31 - HN PHE 45 9.24 +/- 0.24 0.766% * 1.8075% (0.84 0.02 0.02) = 0.015% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 3.20 +/- 0.14 99.916% * 98.4422% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 11.70 +/- 0.25 0.044% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 14.27 +/- 0.50 0.014% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 13.67 +/- 0.34 0.017% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 18.42 +/- 0.53 0.003% * 0.2918% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.27 +/- 1.04 0.003% * 0.1200% (0.25 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 17.69 +/- 0.38 0.004% * 0.0651% (0.14 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 973 (6.59, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.827, residual support = 8.33: HN CYSS 50 - HN CYSS 53 4.88 +/- 0.09 99.966% * 97.3813% (0.87 0.83 8.33) = 99.999% kept T HN VAL 83 - HN CYSS 53 18.43 +/- 0.21 0.034% * 2.6187% (0.97 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.47, residual support = 49.6: O HA PRO 52 - HN CYSS 53 3.46 +/- 0.01 99.826% * 99.5616% (0.61 7.47 49.56) = 99.999% kept HA LYS+ 111 - HN CYSS 53 10.00 +/- 0.33 0.174% * 0.4384% (1.00 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 975 (4.16, 8.09, 110.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.9, residual support = 38.4: O HA CYSS 53 - HN CYSS 53 2.74 +/- 0.02 99.996% * 98.8015% (0.90 4.90 38.42) = 100.000% kept HA GLU- 114 - HN CYSS 53 16.06 +/- 0.54 0.003% * 0.1848% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYSS 53 17.99 +/- 0.25 0.001% * 0.2908% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYSS 53 23.43 +/- 0.41 0.000% * 0.3436% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYSS 53 24.74 +/- 0.51 0.000% * 0.1848% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYSS 53 27.65 +/- 1.79 0.000% * 0.1250% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYSS 53 26.21 +/- 0.25 0.000% * 0.0694% (0.15 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.357, support = 6.78, residual support = 44.3: HD2 PRO 52 - HN CYSS 53 3.03 +/- 0.69 84.815% * 57.6539% (0.34 7.18 49.56) = 89.308% kept HA2 GLY 51 - HN CYSS 53 4.36 +/- 0.03 14.880% * 39.3355% (0.49 3.44 0.37) = 10.690% kept QB SER 48 - HN CYSS 53 9.13 +/- 0.17 0.186% * 0.3596% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN CYSS 53 10.05 +/- 0.22 0.102% * 0.3044% (0.65 0.02 0.02) = 0.001% QB SER 85 - HN CYSS 53 16.53 +/- 0.37 0.005% * 0.4541% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYSS 53 19.96 +/- 0.24 0.002% * 0.4343% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYSS 53 16.65 +/- 0.44 0.005% * 0.1173% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYSS 53 22.61 +/- 0.21 0.001% * 0.4451% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYSS 53 22.73 +/- 0.27 0.001% * 0.4541% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN CYSS 53 17.91 +/- 0.31 0.003% * 0.0824% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYSS 53 23.34 +/- 0.29 0.001% * 0.2664% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYSS 53 28.05 +/- 0.29 0.000% * 0.0931% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 977 (3.82, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.89, support = 5.32, residual support = 40.8: O HB2 CYSS 53 - HN CYSS 53 2.35 +/- 0.25 72.539% * 57.3487% (0.98 5.02 38.42) = 78.269% kept HD3 PRO 52 - HN CYSS 53 2.89 +/- 0.69 27.437% * 42.0954% (0.57 6.38 49.56) = 21.731% kept HD2 PRO 58 - HN CYSS 53 9.65 +/- 0.47 0.024% * 0.1507% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYSS 53 19.58 +/- 0.22 0.000% * 0.1319% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYSS 53 23.67 +/- 0.23 0.000% * 0.1507% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYSS 53 28.85 +/- 0.29 0.000% * 0.1226% (0.53 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.33, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.984, support = 3.42, residual support = 16.6: HD3 PRO 93 - HN CYSS 53 2.85 +/- 0.25 74.285% * 30.3052% (1.00 2.21 1.54) = 59.025% kept O HB3 CYSS 53 - HN CYSS 53 3.48 +/- 0.07 22.739% * 68.6930% (0.97 5.18 38.42) = 40.954% kept QB PHE 55 - HN CYSS 53 4.97 +/- 0.16 2.675% * 0.2654% (0.97 0.02 0.02) = 0.019% HD2 ARG+ 54 - HN CYSS 53 7.21 +/- 0.31 0.290% * 0.2538% (0.92 0.02 29.61) = 0.002% HB2 PHE 59 - HN CYSS 53 12.66 +/- 0.20 0.010% * 0.2101% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYSS 53 23.15 +/- 0.25 0.000% * 0.2725% (0.99 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 3.07, residual support = 8.33: QB CYSS 50 - HN CYSS 53 3.85 +/- 0.12 99.531% * 98.1163% (0.69 3.07 8.33) = 99.997% kept QE LYS+ 74 - HN CYSS 53 10.30 +/- 0.63 0.300% * 0.6757% (0.73 0.02 0.02) = 0.002% HB3 ASP- 78 - HN CYSS 53 11.42 +/- 0.70 0.165% * 0.7772% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYSS 53 21.02 +/- 0.29 0.004% * 0.1436% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYSS 53 26.90 +/- 0.36 0.001% * 0.2872% (0.31 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.29, residual support = 49.6: HG2 PRO 52 - HN CYSS 53 4.21 +/- 0.02 98.021% * 95.0354% (0.25 7.29 49.56) = 99.986% kept HG2 MET 92 - HN CYSS 53 8.73 +/- 0.25 1.244% * 0.7994% (0.76 0.02 0.02) = 0.011% QG GLU- 114 - HN CYSS 53 12.20 +/- 0.75 0.180% * 0.7185% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYSS 53 11.06 +/- 0.69 0.321% * 0.2608% (0.25 0.02 0.02) = 0.001% HB2 GLU- 79 - HN CYSS 53 14.70 +/- 0.40 0.055% * 0.6344% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYSS 53 12.89 +/- 0.86 0.131% * 0.1416% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYSS 53 15.50 +/- 0.26 0.039% * 0.1832% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYSS 53 22.28 +/- 0.83 0.005% * 0.3568% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYSS 53 22.82 +/- 1.04 0.004% * 0.2329% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYSS 53 30.15 +/- 2.55 0.001% * 0.8376% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYSS 53 32.37 +/- 0.58 0.000% * 0.7994% (0.76 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 7.29, residual support = 49.6: HG3 PRO 52 - HN CYSS 53 3.04 +/- 0.03 95.858% * 98.8986% (0.98 7.29 49.56) = 99.997% kept HB2 PRO 93 - HN CYSS 53 6.13 +/- 0.13 1.433% * 0.1138% (0.41 0.02 1.54) = 0.002% HB2 ARG+ 54 - HN CYSS 53 5.75 +/- 0.53 2.665% * 0.0485% (0.18 0.02 29.61) = 0.001% HG2 PRO 58 - HN CYSS 53 11.77 +/- 0.37 0.029% * 0.2714% (0.98 0.02 0.02) = 0.000% HB VAL 108 - HN CYSS 53 13.20 +/- 0.37 0.014% * 0.0375% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYSS 53 25.98 +/- 1.58 0.000% * 0.2763% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYSS 53 25.11 +/- 0.63 0.000% * 0.0770% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYSS 53 33.37 +/- 2.89 0.000% * 0.2769% (1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 982 (1.85, 8.09, 110.83 ppm): 13 chemical-shift based assignments, quality = 0.686, support = 6.78, residual support = 46.5: O HB3 PRO 52 - HN CYSS 53 4.32 +/- 0.01 75.395% * 55.9868% (0.65 7.29 49.56) = 84.520% kept HG2 ARG+ 54 - HN CYSS 53 5.49 +/- 0.20 18.230% * 42.3910% (0.90 3.98 29.61) = 15.474% kept HB ILE 56 - HN CYSS 53 6.56 +/- 0.22 6.211% * 0.0470% (0.20 0.02 0.02) = 0.006% HB3 GLN 90 - HN CYSS 53 14.33 +/- 0.46 0.058% * 0.1632% (0.69 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYSS 53 15.02 +/- 0.31 0.043% * 0.1441% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYSS 53 15.81 +/- 0.22 0.031% * 0.1345% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYSS 53 18.73 +/- 0.33 0.011% * 0.2060% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYSS 53 22.63 +/- 0.37 0.004% * 0.2193% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYSS 53 23.54 +/- 0.26 0.003% * 0.1815% (0.76 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYSS 53 21.46 +/- 0.60 0.005% * 0.0891% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HN CYSS 53 23.56 +/- 0.38 0.003% * 0.1537% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYSS 53 25.72 +/- 0.25 0.002% * 0.2247% (0.95 0.02 0.02) = 0.000% HB VAL 41 - HN CYSS 53 21.72 +/- 0.85 0.005% * 0.0592% (0.25 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.81, residual support = 44.9: T HN GLN 32 - HN LEU 31 2.78 +/- 0.07 95.800% * 98.9832% (0.78 5.81 44.94) = 99.997% kept HN ALA 34 - HN LEU 31 4.69 +/- 0.06 4.163% * 0.0629% (0.14 0.02 3.41) = 0.003% HN SER 85 - HN LEU 31 14.91 +/- 0.38 0.004% * 0.4070% (0.93 0.02 0.02) = 0.000% HN THR 94 - HN PHE 55 10.72 +/- 0.14 0.029% * 0.0496% (0.11 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 16.49 +/- 0.21 0.002% * 0.1017% (0.23 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 20.78 +/- 0.25 0.001% * 0.1986% (0.45 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 28.41 +/- 0.31 0.000% * 0.1662% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 27.39 +/- 0.27 0.000% * 0.0307% (0.07 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 6.96, residual support = 47.6: T HN GLN 30 - HN LEU 31 2.52 +/- 0.04 95.969% * 98.4460% (0.53 6.96 47.57) = 99.979% kept HN GLU- 29 - HN LEU 31 4.28 +/- 0.11 4.024% * 0.4897% (0.91 0.02 0.02) = 0.021% HN ASP- 86 - HN LEU 31 13.92 +/- 0.42 0.003% * 0.3232% (0.60 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 14.67 +/- 0.15 0.002% * 0.1389% (0.26 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 17.44 +/- 0.29 0.001% * 0.0678% (0.13 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 22.40 +/- 0.23 0.000% * 0.1576% (0.29 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 27.06 +/- 0.42 0.000% * 0.2389% (0.44 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 25.57 +/- 0.35 0.000% * 0.1380% (0.26 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 985 (4.47, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.93, residual support = 20.1: O HA PHE 55 - HN PHE 55 2.83 +/- 0.02 93.752% * 94.1241% (0.48 2.93 20.09) = 99.983% kept HA TRP 27 - HN LEU 31 4.53 +/- 0.18 5.689% * 0.1785% (0.13 0.02 13.67) = 0.012% HA ALA 110 - HN PHE 55 6.71 +/- 0.21 0.533% * 0.9492% (0.71 0.02 0.47) = 0.006% HA ALA 91 - HN PHE 55 12.14 +/- 0.28 0.015% * 0.4351% (0.33 0.02 0.02) = 0.000% HA VAL 107 - HN PHE 55 14.32 +/- 0.18 0.006% * 0.5992% (0.45 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 16.16 +/- 0.25 0.003% * 0.8475% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 19.62 +/- 0.32 0.001% * 0.6420% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.19 +/- 0.31 0.001% * 0.4539% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 21.80 +/- 0.34 0.000% * 0.7190% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 21.59 +/- 0.25 0.000% * 0.3296% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 22.73 +/- 0.44 0.000% * 0.2356% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 27.60 +/- 0.28 0.000% * 0.4863% (0.37 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 3.15, residual support = 20.1: O QB PHE 55 - HN PHE 55 2.00 +/- 0.12 99.175% * 94.6131% (0.79 3.15 20.09) = 99.995% kept HD2 ARG+ 54 - HN PHE 55 5.35 +/- 0.42 0.301% * 0.5264% (0.69 0.02 2.63) = 0.002% HD3 PRO 93 - HN PHE 55 5.48 +/- 0.19 0.250% * 0.6055% (0.79 0.02 0.02) = 0.002% HB3 CYSS 53 - HN PHE 55 5.41 +/- 0.09 0.268% * 0.5602% (0.73 0.02 0.02) = 0.002% HB2 PHE 59 - HN PHE 55 10.38 +/- 0.17 0.005% * 0.5069% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.99 +/- 0.42 0.000% * 0.4597% (0.60 0.02 0.02) = 0.000% HB3 CYSS 53 - HN LEU 31 20.94 +/- 0.50 0.000% * 0.4243% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 21.54 +/- 0.26 0.000% * 0.4587% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 22.58 +/- 0.22 0.000% * 0.6069% (0.79 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.16 +/- 0.37 0.000% * 0.4556% (0.60 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 23.53 +/- 0.27 0.000% * 0.3840% (0.50 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 28.50 +/- 0.97 0.000% * 0.3987% (0.52 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 987 (4.14, 7.84, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.457, support = 3.44, residual support = 14.9: HA ASN 28 - HN LEU 31 3.13 +/- 0.08 66.813% * 65.3507% (0.50 3.49 17.52) = 82.363% kept O HA ARG+ 54 - HN PHE 55 3.54 +/- 0.01 32.029% * 29.1798% (0.25 3.19 2.63) = 17.629% kept HA THR 26 - HN LEU 31 6.70 +/- 0.09 0.701% * 0.2903% (0.39 0.02 0.02) = 0.004% HA ALA 34 - HN LEU 31 7.34 +/- 0.10 0.405% * 0.4330% (0.58 0.02 3.41) = 0.003% HA1 GLY 101 - HN LEU 31 12.80 +/- 2.67 0.028% * 0.4477% (0.60 0.02 0.02) = 0.000% HA LEU 115 - HN PHE 55 12.65 +/- 0.21 0.016% * 0.5138% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 14.75 +/- 0.47 0.006% * 0.5603% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 21.90 +/- 0.34 0.001% * 0.3892% (0.52 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 24.71 +/- 0.52 0.000% * 0.4244% (0.57 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 26.46 +/- 0.53 0.000% * 0.4948% (0.66 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 27.87 +/- 0.30 0.000% * 0.5716% (0.77 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 26.49 +/- 0.47 0.000% * 0.3832% (0.51 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 29.25 +/- 1.50 0.000% * 0.5910% (0.79 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 25.61 +/- 0.42 0.000% * 0.1385% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 27.24 +/- 0.35 0.000% * 0.1319% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 27.08 +/- 1.02 0.000% * 0.0999% (0.13 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 988 (3.63, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 7.0, residual support = 223.7: O HA LEU 31 - HN LEU 31 2.78 +/- 0.03 100.000% * 99.8607% (0.60 7.00 223.74) = 100.000% kept HA LEU 31 - HN PHE 55 25.85 +/- 0.31 0.000% * 0.1393% (0.29 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 989 (2.03, 7.84, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.464, support = 5.29, residual support = 32.4: HB2 GLN 30 - HN LEU 31 3.67 +/- 0.12 37.741% * 34.1106% (0.48 6.13 47.57) = 53.695% kept HB2 ARG+ 54 - HN PHE 55 3.44 +/- 0.05 55.588% * 14.5775% (0.39 3.26 2.63) = 33.799% kept HG3 GLN 30 - HN LEU 31 4.97 +/- 0.10 6.088% * 49.2461% (0.60 7.14 47.57) = 12.505% kept HB2 PRO 93 - HN PHE 55 8.01 +/- 0.13 0.352% * 0.0409% (0.18 0.02 0.02) = 0.001% HB2 LYS+ 111 - HN PHE 55 10.87 +/- 0.34 0.057% * 0.1040% (0.45 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 31 9.92 +/- 0.46 0.103% * 0.0429% (0.19 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.71 +/- 0.52 0.014% * 0.1040% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 14.22 +/- 0.90 0.012% * 0.1206% (0.52 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.89 +/- 0.58 0.021% * 0.0677% (0.29 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 16.31 +/- 0.30 0.005% * 0.1470% (0.64 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 15.40 +/- 0.26 0.007% * 0.0677% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 18.51 +/- 0.56 0.002% * 0.1206% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 19.36 +/- 0.33 0.002% * 0.0894% (0.39 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 22.64 +/- 0.28 0.001% * 0.1820% (0.79 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 18.01 +/- 0.29 0.003% * 0.0310% (0.13 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 23.63 +/- 0.30 0.001% * 0.1470% (0.64 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 24.23 +/- 0.90 0.000% * 0.1593% (0.69 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 22.35 +/- 0.32 0.001% * 0.0787% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 22.88 +/- 0.41 0.001% * 0.0894% (0.39 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 25.31 +/- 0.41 0.000% * 0.1114% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 25.35 +/- 0.63 0.000% * 0.0787% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 31.64 +/- 0.25 0.000% * 0.1593% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 27.84 +/- 0.45 0.000% * 0.0677% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 28.40 +/- 0.58 0.000% * 0.0567% (0.25 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.13, residual support = 223.7: O HB2 LEU 31 - HN LEU 31 2.45 +/- 0.08 99.817% * 96.0032% (0.78 7.13 223.74) = 100.000% kept HB3 PRO 93 - HN PHE 55 7.86 +/- 0.13 0.093% * 0.1141% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 9.84 +/- 0.80 0.027% * 0.2795% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.51 +/- 0.32 0.010% * 0.3048% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 10.69 +/- 0.44 0.015% * 0.1201% (0.35 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 12.04 +/- 0.26 0.007% * 0.2463% (0.71 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 13.57 +/- 0.32 0.004% * 0.3215% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 11.78 +/- 0.29 0.008% * 0.1209% (0.35 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 12.59 +/- 0.42 0.006% * 0.1568% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 13.38 +/- 0.72 0.004% * 0.1568% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.97 +/- 0.31 0.003% * 0.1558% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 14.60 +/- 0.17 0.002% * 0.1201% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 18.03 +/- 0.67 0.001% * 0.3194% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 18.16 +/- 0.28 0.001% * 0.2340% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.67 +/- 0.82 0.001% * 0.0638% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 19.47 +/- 0.51 0.000% * 0.1487% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 23.43 +/- 0.93 0.000% * 0.3048% (0.88 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.55 +/- 0.43 0.000% * 0.1364% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 25.08 +/- 0.78 0.000% * 0.2463% (0.71 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 23.22 +/- 0.31 0.000% * 0.1487% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 19.93 +/- 0.37 0.000% * 0.0311% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 26.92 +/- 0.36 0.000% * 0.1313% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 27.91 +/- 0.22 0.000% * 0.0765% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.97 +/- 0.32 0.000% * 0.0590% (0.17 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.13, residual support = 223.7: O HB3 LEU 31 - HN LEU 31 3.53 +/- 0.02 98.531% * 98.4072% (0.83 7.13 223.74) = 99.999% kept QB ALA 20 - HN LEU 31 10.96 +/- 0.12 0.110% * 0.2759% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 8.41 +/- 0.78 0.639% * 0.0463% (0.14 0.02 0.24) = 0.000% QG1 VAL 24 - HN LEU 31 8.82 +/- 0.27 0.414% * 0.0685% (0.21 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 9.54 +/- 0.15 0.254% * 0.0463% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 14.52 +/- 0.18 0.020% * 0.1385% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 15.29 +/- 0.41 0.015% * 0.1346% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 16.84 +/- 0.27 0.008% * 0.0949% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 23.00 +/- 0.47 0.001% * 0.2840% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.80 +/- 0.73 0.001% * 0.1618% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 22.28 +/- 0.32 0.002% * 0.0790% (0.24 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 21.08 +/- 1.04 0.002% * 0.0334% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 26.82 +/- 0.43 0.001% * 0.1346% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 28.10 +/- 0.96 0.000% * 0.0949% (0.29 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.59, residual support = 223.7: HG LEU 31 - HN LEU 31 2.28 +/- 0.27 97.671% * 98.3651% (0.64 7.59 223.74) = 99.994% kept QD2 LEU 73 - HN LEU 31 5.12 +/- 0.27 1.450% * 0.3150% (0.78 0.02 3.27) = 0.005% QD1 ILE 56 - HN PHE 55 6.11 +/- 0.17 0.342% * 0.1823% (0.45 0.02 16.84) = 0.001% QG1 VAL 41 - HN LEU 31 5.62 +/- 0.34 0.535% * 0.0660% (0.16 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 31 18.41 +/- 0.30 0.000% * 0.3738% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 17.46 +/- 0.44 0.001% * 0.1537% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 21.29 +/- 0.75 0.000% * 0.2591% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 21.59 +/- 0.62 0.000% * 0.1264% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 24.52 +/- 0.42 0.000% * 0.1264% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.16 +/- 0.56 0.000% * 0.0322% (0.08 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.55, residual support = 223.7: QD2 LEU 31 - HN LEU 31 3.05 +/- 0.42 99.023% * 97.6340% (0.18 6.55 223.74) = 99.985% kept QG2 VAL 43 - HN LEU 31 7.03 +/- 0.23 0.965% * 1.4925% (0.92 0.02 0.02) = 0.015% QG2 VAL 43 - HN PHE 55 14.90 +/- 0.22 0.009% * 0.7281% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 19.83 +/- 0.30 0.002% * 0.1454% (0.09 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.602, support = 2.04, residual support = 3.27: QD1 LEU 73 - HN LEU 31 3.55 +/- 0.43 97.751% * 90.9805% (0.60 2.05 3.27) = 99.974% kept QD2 LEU 80 - HN LEU 31 8.05 +/- 0.23 0.899% * 1.3272% (0.90 0.02 0.02) = 0.013% QG1 VAL 83 - HN LEU 31 8.16 +/- 0.45 0.890% * 0.8897% (0.60 0.02 0.02) = 0.009% QD2 LEU 115 - HN PHE 55 9.99 +/- 0.16 0.243% * 0.6346% (0.43 0.02 0.02) = 0.002% QD1 LEU 104 - HN LEU 31 13.34 +/- 0.72 0.050% * 1.3631% (0.92 0.02 0.02) = 0.001% QD1 LEU 63 - HN PHE 55 11.53 +/- 0.42 0.111% * 0.4340% (0.29 0.02 0.02) = 0.001% QD1 LEU 63 - HN LEU 31 14.66 +/- 0.42 0.025% * 0.8897% (0.60 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 17.37 +/- 0.58 0.009% * 0.6474% (0.44 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 31 20.05 +/- 0.37 0.004% * 1.3009% (0.88 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 18.12 +/- 0.50 0.008% * 0.4340% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 19.20 +/- 1.02 0.006% * 0.4340% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 20.69 +/- 0.50 0.003% * 0.6649% (0.45 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.676, support = 8.01, residual support = 47.6: HB3 GLN 30 - HN LEU 31 2.64 +/- 0.14 97.049% * 97.9528% (0.68 8.01 47.57) = 99.998% kept HB ILE 56 - HN PHE 55 4.77 +/- 0.10 2.869% * 0.0617% (0.17 0.02 16.84) = 0.002% HB2 MET 92 - HN PHE 55 9.90 +/- 0.31 0.037% * 0.1426% (0.39 0.02 0.02) = 0.000% HB3 PRO 58 - HN PHE 55 10.77 +/- 0.29 0.022% * 0.1611% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.13 +/- 0.20 0.007% * 0.1773% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.33 +/- 1.57 0.005% * 0.1265% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.62 +/- 0.31 0.009% * 0.0520% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 19.62 +/- 0.62 0.001% * 0.2923% (0.81 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 21.98 +/- 2.87 0.001% * 0.1908% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 25.66 +/- 0.37 0.000% * 0.3303% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.91 +/- 0.16 0.001% * 0.0254% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 22.90 +/- 0.40 0.000% * 0.1265% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 23.62 +/- 0.32 0.000% * 0.1194% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 26.96 +/- 1.46 0.000% * 0.0617% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 32.36 +/- 0.47 0.000% * 0.0865% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 34.13 +/- 2.78 0.000% * 0.0931% (0.26 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.513, support = 6.46, residual support = 44.3: HG2 GLN 30 - HN LEU 31 4.32 +/- 0.12 71.283% * 76.6567% (0.49 7.06 47.57) = 89.222% kept HB3 ASN 28 - HN LEU 31 5.04 +/- 0.16 28.700% * 23.0005% (0.71 1.46 17.52) = 10.778% kept QE LYS+ 121 - HN LEU 31 20.21 +/- 1.08 0.007% * 0.0559% (0.13 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 24.16 +/- 0.30 0.002% * 0.1059% (0.24 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 20.44 +/- 0.98 0.007% * 0.0272% (0.06 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 28.76 +/- 0.53 0.001% * 0.1539% (0.35 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.38, residual support = 47.6: O HA GLN 30 - HN LEU 31 3.61 +/- 0.02 86.572% * 96.6597% (0.64 6.38 47.57) = 99.984% kept HD3 PRO 52 - HN PHE 55 6.23 +/- 0.32 3.443% * 0.1643% (0.35 0.02 0.02) = 0.007% HB2 CYSS 53 - HN PHE 55 5.25 +/- 0.19 9.347% * 0.0598% (0.13 0.02 0.02) = 0.007% HB THR 39 - HN LEU 31 9.65 +/- 0.61 0.253% * 0.3201% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 9.44 +/- 0.37 0.277% * 0.2496% (0.53 0.02 0.02) = 0.001% QB SER 13 - HN LEU 31 14.99 +/- 2.77 0.038% * 0.3369% (0.71 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 31 14.11 +/- 0.76 0.026% * 0.4321% (0.91 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 16.69 +/- 0.27 0.009% * 0.2496% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 16.37 +/- 0.29 0.010% * 0.1217% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 14.80 +/- 0.23 0.018% * 0.0479% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 24.04 +/- 0.73 0.001% * 0.3369% (0.71 0.02 0.02) = 0.000% HB2 CYSS 53 - HN LEU 31 21.83 +/- 0.68 0.002% * 0.1226% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 21.42 +/- 0.39 0.002% * 0.0981% (0.21 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 24.64 +/- 0.35 0.001% * 0.2108% (0.44 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 25.99 +/- 0.28 0.001% * 0.1477% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 26.64 +/- 1.07 0.001% * 0.1643% (0.35 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 27.44 +/- 0.50 0.000% * 0.1562% (0.33 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 29.98 +/- 0.60 0.000% * 0.1217% (0.26 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 998 (4.13, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.612, support = 6.47, residual support = 164.4: O HA ARG+ 54 - HN ARG+ 54 2.73 +/- 0.01 99.929% * 96.9729% (0.61 6.47 164.40) = 100.000% kept HA LEU 115 - HN ASP- 62 9.90 +/- 0.42 0.045% * 0.0865% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 14.54 +/- 0.23 0.004% * 0.4623% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 12.70 +/- 0.13 0.010% * 0.0561% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.86 +/- 0.49 0.002% * 0.2997% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.61 +/- 0.35 0.004% * 0.0561% (0.11 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 17.81 +/- 0.30 0.001% * 0.0811% (0.17 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.96 +/- 0.47 0.002% * 0.0456% (0.09 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 25.56 +/- 0.54 0.000% * 0.4633% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 20.06 +/- 0.34 0.001% * 0.0820% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 27.74 +/- 0.31 0.000% * 0.4383% (0.89 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 29.63 +/- 1.74 0.000% * 0.3710% (0.76 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 25.14 +/- 0.51 0.000% * 0.1430% (0.29 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 23.32 +/- 0.49 0.000% * 0.0867% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 29.00 +/- 0.37 0.000% * 0.2438% (0.50 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 24.08 +/- 1.09 0.000% * 0.0694% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 23.27 +/- 0.41 0.000% * 0.0268% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 23.81 +/- 0.49 0.000% * 0.0152% (0.03 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1000 (3.68, 6.63, 116.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.12, residual support = 70.5: O HB2 TRP 49 - HN TRP 49 3.57 +/- 0.00 99.911% * 98.1391% (0.98 4.12 70.51) = 100.000% kept HA2 GLY 109 - HN TRP 49 12.48 +/- 0.39 0.056% * 0.4356% (0.90 0.02 0.02) = 0.000% HA ALA 84 - HN TRP 49 13.67 +/- 0.14 0.032% * 0.4814% (0.99 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 24.65 +/- 0.35 0.001% * 0.4846% (1.00 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 24.56 +/- 0.25 0.001% * 0.4594% (0.95 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.65, residual support = 17.0: QB ALA 47 - HE1 TRP 49 2.02 +/- 0.03 99.998% * 98.6194% (1.00 2.65 16.99) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 14.11 +/- 0.24 0.001% * 0.7202% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 15.51 +/- 0.79 0.001% * 0.5126% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 16.30 +/- 0.34 0.000% * 0.1477% (0.20 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.93, residual support = 17.0: QB ALA 47 - HN TRP 49 2.85 +/- 0.03 99.992% * 99.0653% (1.00 3.93 16.99) = 100.000% kept QG1 VAL 42 - HN TRP 49 15.64 +/- 0.19 0.004% * 0.4876% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 18.12 +/- 0.71 0.002% * 0.3471% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.88 +/- 0.31 0.002% * 0.1000% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1003 (3.82, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 0.0199, residual support = 0.0199: HB2 CYSS 53 - HN ALA 47 4.75 +/- 0.72 74.425% * 22.3733% (0.90 0.02 0.02) = 86.238% kept HD3 PRO 52 - HN ALA 47 5.68 +/- 0.76 25.185% * 10.2560% (0.41 0.02 0.02) = 13.377% kept HD2 PRO 58 - HN ALA 47 13.12 +/- 0.54 0.265% * 19.9760% (0.80 0.02 0.02) = 0.275% HA VAL 83 - HN ALA 47 14.96 +/- 0.13 0.101% * 18.1153% (0.73 0.02 0.02) = 0.095% HA GLN 30 - HN ALA 47 19.75 +/- 0.20 0.019% * 12.1430% (0.49 0.02 0.02) = 0.012% HA GLU- 100 - HN ALA 47 26.31 +/- 0.39 0.004% * 17.1363% (0.69 0.02 0.02) = 0.003% Distance limit 4.61 A violated in 9 structures by 0.29 A, eliminated. Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 34.8: O HB2 ASP- 44 - HN ASP- 44 2.95 +/- 0.41 95.696% * 96.4617% (0.87 3.03 34.78) = 99.974% kept HB3 PHE 72 - HN ASP- 44 5.22 +/- 0.29 4.134% * 0.5609% (0.76 0.02 0.02) = 0.025% HG2 MET 92 - HN ASP- 44 9.69 +/- 0.86 0.122% * 0.1285% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 44 12.88 +/- 1.14 0.019% * 0.6943% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 14.43 +/- 1.15 0.010% * 0.6131% (0.84 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 13.92 +/- 0.26 0.011% * 0.5042% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 15.69 +/- 0.62 0.005% * 0.2504% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 21.92 +/- 1.89 0.001% * 0.6583% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 19.21 +/- 0.58 0.002% * 0.1285% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.7, residual support = 6.54: HB2 LEU 73 - HN ASP- 44 3.65 +/- 0.29 98.600% * 95.6117% (0.87 2.70 6.54) = 99.994% kept HB3 MET 92 - HN ASP- 44 9.38 +/- 0.34 0.398% * 0.5927% (0.73 0.02 0.02) = 0.003% QD LYS+ 106 - HN ASP- 44 11.53 +/- 1.16 0.133% * 0.8000% (0.98 0.02 0.02) = 0.001% QG1 ILE 56 - HN ASP- 44 11.18 +/- 0.33 0.139% * 0.4951% (0.61 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 10.23 +/- 0.26 0.238% * 0.2519% (0.31 0.02 0.02) = 0.001% HB ILE 89 - HN ASP- 44 9.38 +/- 0.22 0.382% * 0.1259% (0.15 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 13.97 +/- 0.51 0.035% * 0.8090% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ASP- 44 13.50 +/- 0.89 0.048% * 0.3973% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 17.63 +/- 0.93 0.009% * 0.4951% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.55 +/- 0.86 0.014% * 0.1429% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 20.82 +/- 0.55 0.003% * 0.2784% (0.34 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.598, support = 1.25, residual support = 5.96: HB2 LYS+ 74 - HN ASP- 44 4.92 +/- 0.13 74.563% * 61.8147% (0.65 1.22 5.97) = 86.734% kept HD3 LYS+ 74 - HN ASP- 44 6.02 +/- 0.23 22.929% * 30.6055% (0.28 1.41 5.97) = 13.206% kept QG2 THR 26 - HN ASP- 44 9.15 +/- 0.27 1.844% * 1.4014% (0.90 0.02 0.02) = 0.049% HG2 LYS+ 65 - HN ASP- 44 14.24 +/- 0.81 0.135% * 1.4782% (0.95 0.02 0.02) = 0.004% HG LEU 104 - HN ASP- 44 13.23 +/- 0.40 0.200% * 0.6424% (0.41 0.02 0.02) = 0.002% QD LYS+ 66 - HN ASP- 44 15.51 +/- 0.73 0.079% * 1.4014% (0.90 0.02 0.02) = 0.002% HD2 LYS+ 121 - HN ASP- 44 16.21 +/- 0.81 0.061% * 1.5317% (0.98 0.02 0.02) = 0.002% HB3 LYS+ 111 - HN ASP- 44 14.59 +/- 0.60 0.112% * 0.4823% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 121 - HN ASP- 44 15.58 +/- 0.52 0.075% * 0.6424% (0.41 0.02 0.02) = 0.001% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 34.8: O HB3 ASP- 44 - HN ASP- 44 3.49 +/- 0.19 97.599% * 95.3165% (0.99 3.33 34.78) = 99.987% kept HG LEU 98 - HN ASP- 44 8.34 +/- 0.41 0.560% * 0.5463% (0.95 0.02 0.02) = 0.003% QB ALA 84 - HN ASP- 44 8.27 +/- 0.17 0.591% * 0.5009% (0.87 0.02 0.02) = 0.003% HB3 PRO 93 - HN ASP- 44 8.25 +/- 0.26 0.587% * 0.4824% (0.84 0.02 0.02) = 0.003% HB3 LEU 80 - HN ASP- 44 9.42 +/- 0.36 0.274% * 0.5009% (0.87 0.02 0.02) = 0.001% HB2 LEU 63 - HN ASP- 44 9.93 +/- 0.59 0.198% * 0.5463% (0.95 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 11.60 +/- 0.28 0.077% * 0.4194% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 11.94 +/- 0.77 0.069% * 0.1606% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 15.83 +/- 0.59 0.012% * 0.3736% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.15 +/- 0.29 0.015% * 0.2167% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 19.96 +/- 0.71 0.003% * 0.5724% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 18.32 +/- 0.40 0.005% * 0.1606% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 18.21 +/- 0.31 0.005% * 0.1143% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 18.26 +/- 0.87 0.005% * 0.0891% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.16, residual support = 15.2: QG1 VAL 43 - HN ASP- 44 4.32 +/- 0.14 75.800% * 97.7598% (0.90 4.17 15.25) = 99.841% kept QG2 VAL 18 - HN ASP- 44 5.70 +/- 0.22 14.590% * 0.5218% (1.00 0.02 0.02) = 0.103% QG2 THR 46 - HN ASP- 44 7.00 +/- 0.66 5.269% * 0.5183% (0.99 0.02 0.02) = 0.037% QG1 VAL 41 - HN ASP- 44 7.88 +/- 0.65 2.234% * 0.3797% (0.73 0.02 0.02) = 0.011% QD1 ILE 19 - HN ASP- 44 8.69 +/- 0.23 1.161% * 0.3997% (0.76 0.02 0.02) = 0.006% HG LEU 31 - HN ASP- 44 9.25 +/- 0.41 0.835% * 0.1035% (0.20 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 12.84 +/- 0.28 0.112% * 0.3172% (0.61 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.7, residual support = 15.3: QG2 VAL 43 - HN ASP- 44 2.90 +/- 0.13 98.226% * 99.0013% (0.65 3.70 15.25) = 99.995% kept QD2 LEU 31 - HN ASP- 44 7.06 +/- 0.21 0.493% * 0.6317% (0.76 0.02 0.02) = 0.003% QD1 ILE 89 - HN ASP- 44 6.30 +/- 0.14 0.981% * 0.1119% (0.14 0.02 0.02) = 0.001% QG2 VAL 83 - HN ASP- 44 7.70 +/- 0.49 0.300% * 0.2551% (0.31 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.514, support = 0.0195, residual support = 0.0195: HA PHE 45 - HN VAL 43 8.07 +/- 0.06 97.160% * 36.5033% (0.53 0.02 0.02) = 97.708% kept HA ASP- 78 - HN VAL 43 17.09 +/- 0.09 1.083% * 42.0822% (0.61 0.02 0.02) = 1.256% HA THR 23 - HN VAL 43 15.81 +/- 0.47 1.757% * 21.4145% (0.31 0.02 0.02) = 1.036% Distance limit 4.81 A violated in 20 structures by 3.27 A, eliminated. Peak unassigned. Peak 1011 (5.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.5, residual support = 16.4: HA MET 96 - HN VAL 43 4.52 +/- 0.08 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 16.4: HB2 MET 96 - HN VAL 43 2.87 +/- 0.26 99.707% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 8.92 +/- 0.37 0.137% * 0.6123% (0.90 0.02 0.02) = 0.001% HB2 ASP- 105 - HN VAL 43 8.98 +/- 0.29 0.122% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.12 +/- 0.68 0.014% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.60 +/- 0.82 0.010% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.19 +/- 0.51 0.008% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.57 +/- 0.38 0.002% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 58.7: O HB VAL 43 - HN VAL 43 2.70 +/- 0.10 99.897% * 98.9712% (0.87 4.20 58.66) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 9.39 +/- 0.48 0.062% * 0.4150% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 10.21 +/- 0.22 0.035% * 0.0951% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 16.53 +/- 0.46 0.002% * 0.4348% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.69 +/- 0.40 0.004% * 0.0838% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.774, support = 4.56, residual support = 29.8: HB VAL 42 - HN VAL 43 4.46 +/- 0.11 36.608% * 82.9420% (0.84 5.21 36.02) = 82.497% kept HG LEU 98 - HN VAL 43 4.33 +/- 0.49 45.783% * 14.0139% (0.49 1.51 0.67) = 17.432% kept HB3 LEU 73 - HN VAL 43 6.87 +/- 0.52 2.964% * 0.3418% (0.90 0.02 8.46) = 0.028% HB3 ASP- 44 - HN VAL 43 6.06 +/- 0.42 6.067% * 0.0950% (0.25 0.02 15.25) = 0.016% QB LEU 98 - HN VAL 43 5.93 +/- 0.21 6.623% * 0.0668% (0.18 0.02 0.67) = 0.012% HG3 LYS+ 106 - HN VAL 43 8.30 +/- 0.72 0.995% * 0.3803% (1.00 0.02 0.02) = 0.010% QB ALA 84 - HN VAL 43 9.83 +/- 0.15 0.319% * 0.2312% (0.61 0.02 0.02) = 0.002% HB3 PRO 93 - HN VAL 43 11.07 +/- 0.23 0.160% * 0.2466% (0.65 0.02 0.02) = 0.001% HB2 LEU 63 - HN VAL 43 9.86 +/- 0.63 0.331% * 0.0668% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN VAL 43 13.05 +/- 0.24 0.058% * 0.2913% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 43 14.01 +/- 0.85 0.042% * 0.3519% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 15.14 +/- 0.68 0.026% * 0.3184% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 18.27 +/- 0.37 0.008% * 0.3679% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 17.69 +/- 0.72 0.010% * 0.1431% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.61 +/- 1.45 0.006% * 0.1431% (0.38 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.81, residual support = 58.7: QG1 VAL 43 - HN VAL 43 2.01 +/- 0.16 99.507% * 98.0534% (0.90 4.81 58.66) = 99.998% kept QG1 VAL 41 - HN VAL 43 5.41 +/- 0.57 0.435% * 0.3300% (0.73 0.02 1.39) = 0.001% QG2 VAL 18 - HN VAL 43 8.66 +/- 0.22 0.018% * 0.4534% (1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.18 +/- 0.28 0.013% * 0.2756% (0.61 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.51 +/- 0.62 0.006% * 0.4504% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.21 +/- 0.28 0.007% * 0.3473% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 8.89 +/- 0.55 0.015% * 0.0899% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.651, support = 1.7, residual support = 1.18: QG2 VAL 41 - HN VAL 43 4.89 +/- 0.52 22.763% * 81.0540% (0.73 2.20 1.39) = 74.239% kept QD2 LEU 98 - HN VAL 43 3.93 +/- 0.58 60.284% * 8.8039% (0.53 0.33 0.67) = 21.355% kept QD1 LEU 73 - HN VAL 43 5.25 +/- 0.68 13.776% * 7.8216% (0.45 0.34 8.46) = 4.335% QD1 LEU 63 - HN VAL 43 7.00 +/- 0.33 2.042% * 0.4555% (0.45 0.02 0.02) = 0.037% QD2 LEU 63 - HN VAL 43 8.52 +/- 0.79 0.755% * 0.9959% (0.98 0.02 0.02) = 0.030% QD1 LEU 80 - HN VAL 43 12.19 +/- 0.74 0.072% * 0.5345% (0.53 0.02 0.02) = 0.002% QD2 LEU 80 - HN VAL 43 10.19 +/- 0.53 0.225% * 0.1568% (0.15 0.02 0.02) = 0.001% QD2 LEU 115 - HN VAL 43 11.96 +/- 0.41 0.083% * 0.1779% (0.18 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.11, residual support = 36.0: QG1 VAL 42 - HN VAL 43 2.76 +/- 0.26 99.851% * 99.2428% (0.97 5.11 36.02) = 100.000% kept QB ALA 64 - HN VAL 43 8.49 +/- 0.29 0.136% * 0.0796% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 12.82 +/- 0.11 0.011% * 0.4013% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 17.06 +/- 0.76 0.002% * 0.2763% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1018 (0.08, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN VAL 43 5.98 +/- 0.17 48.710% * 34.1913% (0.90 0.02 0.02) = 52.861% kept QD2 LEU 31 - HN VAL 43 6.07 +/- 0.27 45.042% * 27.6841% (0.73 0.02 0.02) = 39.578% kept QG2 VAL 83 - HN VAL 43 8.49 +/- 0.48 6.248% * 38.1246% (1.00 0.02 0.02) = 7.561% kept Distance limit 4.24 A violated in 20 structures by 1.05 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.92, support = 5.16, residual support = 22.9: HB VAL 41 - HN VAL 42 4.21 +/- 0.23 62.842% * 88.0347% (0.97 5.32 24.18) = 93.946% kept HB2 LEU 71 - HN VAL 42 4.64 +/- 0.21 35.379% * 10.0684% (0.22 2.64 2.47) = 6.049% kept HG12 ILE 103 - HN VAL 42 9.75 +/- 0.72 0.491% * 0.3427% (1.00 0.02 0.02) = 0.003% QB LYS+ 66 - HN VAL 42 10.58 +/- 0.37 0.268% * 0.2862% (0.84 0.02 0.02) = 0.001% HB3 ASP- 105 - HN VAL 42 9.48 +/- 0.42 0.501% * 0.0529% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 42 12.22 +/- 0.68 0.109% * 0.1169% (0.34 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 11.76 +/- 0.36 0.141% * 0.0854% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 12.08 +/- 0.26 0.118% * 0.0678% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.45 +/- 0.46 0.101% * 0.0763% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 14.85 +/- 0.25 0.033% * 0.1940% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 17.97 +/- 0.57 0.011% * 0.3073% (0.90 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.60 +/- 0.32 0.005% * 0.3073% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 22.13 +/- 0.38 0.003% * 0.0600% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 86.1: O HB VAL 42 - HN VAL 42 2.23 +/- 0.07 99.368% * 96.9135% (0.98 5.25 86.09) = 99.999% kept HB3 LEU 73 - HN VAL 42 6.68 +/- 0.46 0.167% * 0.3562% (0.95 0.02 3.00) = 0.001% QB LEU 98 - HN VAL 42 6.72 +/- 0.19 0.139% * 0.2132% (0.57 0.02 0.49) = 0.000% HG LEU 98 - HN VAL 42 6.22 +/- 0.73 0.280% * 0.0510% (0.14 0.02 0.49) = 0.000% HG3 LYS+ 33 - HN VAL 42 9.82 +/- 0.34 0.014% * 0.3757% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.47 +/- 0.57 0.006% * 0.2877% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 10.28 +/- 0.22 0.011% * 0.1162% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 12.66 +/- 0.59 0.003% * 0.3690% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 14.88 +/- 1.13 0.001% * 0.3476% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 12.67 +/- 1.14 0.004% * 0.1047% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 16.30 +/- 1.43 0.001% * 0.3145% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 12.90 +/- 0.18 0.003% * 0.0745% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 13.90 +/- 0.25 0.002% * 0.0838% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 15.02 +/- 0.52 0.001% * 0.0659% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.48 +/- 0.28 0.000% * 0.3266% (0.87 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1021 (0.91, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 0.98, residual support = 1.3: QD1 LEU 40 - HN VAL 42 4.63 +/- 0.12 94.748% * 97.3905% (0.98 0.98 1.30) = 99.908% kept QD2 LEU 67 - HN VAL 42 7.63 +/- 0.51 5.156% * 1.6230% (0.80 0.02 0.02) = 0.091% QG1 VAL 108 - HN VAL 42 14.69 +/- 0.51 0.096% * 0.9866% (0.49 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.01 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.798, support = 4.77, residual support = 29.1: QG1 VAL 41 - HN VAL 42 4.32 +/- 0.23 53.783% * 51.3859% (0.73 5.32 24.18) = 58.033% kept QG1 VAL 43 - HN VAL 42 4.55 +/- 0.32 41.909% * 47.6685% (0.90 4.00 36.02) = 41.950% kept QG2 VAL 18 - HN VAL 42 7.99 +/- 0.17 1.319% * 0.2652% (1.00 0.02 0.02) = 0.007% QD1 ILE 19 - HN VAL 42 7.98 +/- 0.36 1.390% * 0.2031% (0.76 0.02 0.02) = 0.006% QD2 LEU 104 - HN VAL 42 9.19 +/- 0.38 0.591% * 0.1612% (0.61 0.02 0.02) = 0.002% HG LEU 31 - HN VAL 42 8.92 +/- 0.86 0.898% * 0.0526% (0.20 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.25 +/- 0.68 0.111% * 0.2635% (0.99 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.87, residual support = 24.2: QG2 VAL 41 - HN VAL 42 3.11 +/- 0.24 78.404% * 98.4961% (0.73 5.88 24.18) = 99.940% kept QD1 LEU 73 - HN VAL 42 4.57 +/- 0.88 17.583% * 0.2069% (0.45 0.02 3.00) = 0.047% QD2 LEU 98 - HN VAL 42 5.43 +/- 0.51 3.039% * 0.2428% (0.53 0.02 0.49) = 0.010% QD2 LEU 63 - HN VAL 42 8.08 +/- 1.07 0.409% * 0.4524% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 42 7.29 +/- 0.47 0.506% * 0.2069% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 42 13.74 +/- 0.78 0.012% * 0.2428% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 11.60 +/- 0.55 0.031% * 0.0712% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.86 +/- 0.45 0.016% * 0.0808% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1024 (0.36, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.46, residual support = 86.1: QG1 VAL 42 - HN VAL 42 3.58 +/- 0.10 99.980% * 99.2611% (0.87 5.46 86.09) = 100.000% kept QB ALA 47 - HN VAL 42 15.52 +/- 0.11 0.015% * 0.3205% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 18.97 +/- 0.71 0.005% * 0.4184% (1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.578, support = 5.07, residual support = 81.0: QG2 VAL 42 - HN VAL 42 2.88 +/- 0.20 45.665% * 94.6921% (0.61 5.31 86.09) = 94.046% kept QG2 VAL 70 - HN VAL 42 2.80 +/- 0.22 54.262% * 5.0444% (0.14 1.27 1.25) = 5.953% kept QG2 VAL 75 - HN VAL 42 8.57 +/- 0.40 0.073% * 0.2635% (0.45 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.82, 9.02, 128.16 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 4.37, residual support = 71.7: O HB VAL 41 - HN VAL 41 3.14 +/- 0.16 96.909% * 97.1001% (0.90 4.37 71.76) = 99.989% kept HB2 LEU 71 - HN VAL 41 5.93 +/- 0.25 2.310% * 0.3008% (0.61 0.02 2.75) = 0.007% HG12 ILE 103 - HN VAL 41 7.65 +/- 0.47 0.521% * 0.3790% (0.76 0.02 0.02) = 0.002% QB LYS+ 102 - HN VAL 41 9.07 +/- 1.00 0.211% * 0.3790% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 12.54 +/- 0.33 0.025% * 0.4916% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.61 +/- 0.27 0.010% * 0.3209% (0.65 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 18.06 +/- 0.24 0.003% * 0.4692% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 15.19 +/- 0.59 0.008% * 0.0765% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 18.89 +/- 0.62 0.002% * 0.2414% (0.49 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 23.50 +/- 0.38 0.001% * 0.2414% (0.49 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.76, residual support = 18.6: HG LEU 40 - HN VAL 41 3.61 +/- 0.54 95.900% * 80.5635% (0.18 3.77 18.57) = 99.915% kept HG LEU 73 - HN VAL 41 6.96 +/- 0.85 2.861% * 1.4815% (0.61 0.02 1.26) = 0.055% HB3 LEU 67 - HN VAL 41 9.06 +/- 0.65 0.598% * 2.3106% (0.95 0.02 0.02) = 0.018% HG2 LYS+ 102 - HN VAL 41 10.89 +/- 1.30 0.258% * 1.1889% (0.49 0.02 0.02) = 0.004% HG12 ILE 19 - HN VAL 41 11.87 +/- 1.09 0.130% * 2.1906% (0.90 0.02 0.02) = 0.004% QG LYS+ 66 - HN VAL 41 13.79 +/- 1.05 0.043% * 1.9559% (0.80 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN VAL 41 12.04 +/- 1.36 0.094% * 0.8332% (0.34 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 14.93 +/- 0.36 0.026% * 2.4372% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 41 16.85 +/- 0.69 0.013% * 2.3573% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 16.82 +/- 0.34 0.012% * 2.3106% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 13.97 +/- 0.14 0.037% * 0.7539% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 16.73 +/- 0.43 0.013% * 1.1889% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 16.30 +/- 0.56 0.015% * 0.4278% (0.18 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 6 structures by 0.09 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 1.43, residual support = 9.37: QB ALA 34 - HN VAL 41 3.77 +/- 0.13 89.319% * 95.5024% (0.90 1.43 9.38) = 99.947% kept QG2 THR 39 - HN VAL 41 5.45 +/- 0.25 10.358% * 0.4138% (0.28 0.02 0.02) = 0.050% HG3 LYS+ 38 - HN VAL 41 10.23 +/- 0.49 0.245% * 0.7830% (0.53 0.02 0.02) = 0.002% QG2 ILE 56 - HN VAL 41 14.93 +/- 0.30 0.024% * 1.0807% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 41 17.46 +/- 0.40 0.009% * 1.4750% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 14.29 +/- 0.19 0.031% * 0.3313% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 16.46 +/- 0.27 0.013% * 0.4138% (0.28 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.7, residual support = 18.6: QD2 LEU 40 - HN VAL 41 2.09 +/- 0.51 99.575% * 97.8401% (0.92 4.70 18.57) = 99.998% kept QD1 LEU 67 - HN VAL 41 7.07 +/- 0.40 0.160% * 0.4265% (0.95 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 7.95 +/- 0.14 0.079% * 0.4469% (0.99 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 41 7.77 +/- 0.21 0.089% * 0.2917% (0.65 0.02 2.75) = 0.000% QD1 ILE 103 - HN VAL 41 8.06 +/- 0.39 0.089% * 0.2372% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 15.24 +/- 0.43 0.002% * 0.4499% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.17 +/- 0.53 0.004% * 0.1538% (0.34 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 14.70 +/- 0.43 0.002% * 0.1538% (0.34 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1030 (0.76, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 71.8: QG1 VAL 41 - HN VAL 41 1.99 +/- 0.19 99.446% * 98.1606% (1.00 4.42 71.76) = 99.998% kept QG1 VAL 43 - HN VAL 41 5.35 +/- 0.37 0.269% * 0.4202% (0.95 0.02 1.39) = 0.001% QD2 LEU 73 - HN VAL 41 6.03 +/- 0.24 0.160% * 0.1991% (0.45 0.02 1.26) = 0.000% QD2 LEU 104 - HN VAL 41 6.59 +/- 0.40 0.094% * 0.0879% (0.20 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 8.85 +/- 0.77 0.018% * 0.2694% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.44 +/- 0.20 0.003% * 0.3395% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 10.09 +/- 0.40 0.008% * 0.1371% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.14 +/- 0.67 0.001% * 0.2873% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 14.73 +/- 0.25 0.001% * 0.0989% (0.22 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.56, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.704, support = 4.05, residual support = 65.4: QG2 VAL 41 - HN VAL 41 3.77 +/- 0.09 62.578% * 79.0006% (0.73 4.37 71.76) = 88.862% kept QD2 LEU 98 - HN VAL 41 4.29 +/- 0.49 31.482% * 19.6394% (0.53 1.50 14.90) = 11.114% kept QD1 LEU 73 - HN VAL 41 5.84 +/- 0.57 5.412% * 0.2231% (0.45 0.02 1.26) = 0.022% QD2 LEU 63 - HN VAL 41 10.06 +/- 1.08 0.224% * 0.4879% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 41 9.56 +/- 0.38 0.238% * 0.2231% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 41 15.30 +/- 0.85 0.015% * 0.2619% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.21 +/- 0.45 0.034% * 0.0768% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 14.81 +/- 0.45 0.017% * 0.0872% (0.18 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 2.74: QG2 VAL 70 - HN VAL 41 3.81 +/- 0.23 99.676% * 98.4599% (0.18 2.74 2.74) = 99.995% kept QG2 THR 118 - HN VAL 41 10.02 +/- 0.35 0.324% * 1.5401% (0.38 0.02 0.02) = 0.005% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 32.7: HA VAL 70 - HN LEU 40 3.88 +/- 0.23 97.273% * 90.5299% (0.28 1.50 32.73) = 99.876% kept HB2 SER 37 - HN LEU 40 7.28 +/- 0.62 2.575% * 4.0076% (0.92 0.02 0.02) = 0.117% HA1 GLY 16 - HN LEU 40 11.55 +/- 0.46 0.147% * 4.2554% (0.98 0.02 0.02) = 0.007% HA GLN 116 - HN LEU 40 20.23 +/- 0.62 0.005% * 1.2071% (0.28 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.89, residual support = 23.6: HB THR 39 - HN LEU 40 3.81 +/- 0.09 95.766% * 94.9410% (0.41 3.89 23.61) = 99.983% kept HB3 SER 37 - HN LEU 40 6.52 +/- 0.39 4.007% * 0.3301% (0.28 0.02 0.02) = 0.015% HA GLN 30 - HN LEU 40 11.21 +/- 0.31 0.150% * 1.1231% (0.95 0.02 0.02) = 0.002% QB SER 13 - HN LEU 40 13.74 +/- 2.19 0.068% * 0.5323% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 24.16 +/- 0.76 0.002% * 0.9074% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 20.41 +/- 0.31 0.004% * 0.3301% (0.28 0.02 0.02) = 0.000% HB2 CYSS 53 - HN LEU 40 24.37 +/- 0.58 0.001% * 0.6722% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 27.21 +/- 0.80 0.001% * 1.1638% (0.98 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.33, residual support = 15.5: QE LYS+ 99 - HN LEU 40 3.20 +/- 0.66 99.510% * 91.8056% (0.57 1.33 15.51) = 99.993% kept HB2 PHE 97 - HN LEU 40 10.33 +/- 0.24 0.139% * 2.3609% (0.97 0.02 0.75) = 0.004% QE LYS+ 38 - HN LEU 40 9.40 +/- 0.51 0.277% * 0.7551% (0.31 0.02 0.02) = 0.002% QE LYS+ 106 - HN LEU 40 14.93 +/- 0.96 0.021% * 1.3850% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 40 16.12 +/- 0.44 0.010% * 2.3979% (0.98 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 40 12.98 +/- 0.81 0.035% * 0.3775% (0.15 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 40 17.06 +/- 0.74 0.008% * 0.9181% (0.38 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.76, residual support = 106.5: O HB2 LEU 40 - HN LEU 40 2.31 +/- 0.11 99.994% * 98.8422% (0.97 4.76 106.50) = 100.000% kept HB3 MET 96 - HN LEU 40 13.95 +/- 0.25 0.002% * 0.3974% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 14.52 +/- 1.42 0.002% * 0.2785% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 14.86 +/- 0.24 0.001% * 0.0959% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 20.56 +/- 2.07 0.000% * 0.1930% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 28.64 +/- 0.43 0.000% * 0.1930% (0.45 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.46, 8.88, 128.13 ppm): 10 chemical-shift based assignments, quality = 0.632, support = 4.89, residual support = 106.5: O HB3 LEU 40 - HN LEU 40 2.58 +/- 0.13 95.204% * 34.8468% (0.61 4.81 106.50) = 92.005% kept HG LEU 40 - HN LEU 40 4.33 +/- 0.08 4.507% * 63.9550% (0.92 5.81 106.50) = 7.994% kept HG LEU 67 - HN LEU 40 8.68 +/- 1.37 0.122% * 0.2339% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 8.19 +/- 0.97 0.117% * 0.0368% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 10.15 +/- 0.64 0.029% * 0.1070% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 12.45 +/- 1.38 0.010% * 0.1351% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.96 +/- 1.11 0.008% * 0.0664% (0.28 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 15.73 +/- 0.59 0.002% * 0.1993% (0.84 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 18.35 +/- 0.70 0.001% * 0.2203% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 20.38 +/- 1.08 0.000% * 0.1993% (0.84 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.28, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 3.65, residual support = 23.6: QG2 THR 39 - HN LEU 40 2.32 +/- 0.32 98.471% * 93.3127% (0.28 3.65 23.61) = 99.973% kept QB ALA 34 - HN LEU 40 4.91 +/- 0.29 1.476% * 1.6472% (0.90 0.02 0.02) = 0.026% HG3 LYS+ 38 - HN LEU 40 8.67 +/- 0.17 0.050% * 0.9663% (0.53 0.02 0.02) = 0.001% QG2 ILE 56 - HN LEU 40 17.06 +/- 0.40 0.001% * 1.3337% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 19.96 +/- 0.52 0.000% * 1.8205% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 17.75 +/- 0.22 0.001% * 0.4089% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 19.82 +/- 0.31 0.000% * 0.5107% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.85, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 1.5, residual support = 32.7: QG1 VAL 70 - HN LEU 40 3.88 +/- 0.64 91.326% * 94.1973% (0.84 1.50 32.73) = 99.854% kept QD1 LEU 71 - HN LEU 40 6.93 +/- 1.10 7.955% * 1.4739% (0.98 0.02 0.02) = 0.136% HB3 LEU 104 - HN LEU 40 9.30 +/- 0.46 0.439% * 1.3881% (0.92 0.02 0.02) = 0.007% QG1 VAL 18 - HN LEU 40 11.02 +/- 0.22 0.155% * 1.0919% (0.73 0.02 0.02) = 0.002% QD1 LEU 123 - HN LEU 40 14.01 +/- 0.63 0.038% * 1.4739% (0.98 0.02 0.02) = 0.001% HB3 LEU 63 - HN LEU 40 12.16 +/- 0.61 0.087% * 0.3749% (0.25 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 1 structures by 0.11 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.12, residual support = 106.5: QD2 LEU 40 - HN LEU 40 4.11 +/- 0.10 92.167% * 96.6180% (0.53 5.13 106.50) = 99.952% kept QD2 LEU 71 - HN LEU 40 7.18 +/- 0.32 3.336% * 0.7021% (0.98 0.02 0.02) = 0.026% QD1 LEU 67 - HN LEU 40 7.05 +/- 0.47 3.915% * 0.4055% (0.57 0.02 0.02) = 0.018% QD1 ILE 103 - HN LEU 40 11.29 +/- 0.45 0.224% * 0.6612% (0.92 0.02 0.02) = 0.002% QG2 ILE 103 - HN LEU 40 10.69 +/- 0.18 0.301% * 0.4920% (0.69 0.02 0.02) = 0.002% QG2 ILE 119 - HN LEU 40 14.79 +/- 0.54 0.044% * 0.5474% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 40 17.98 +/- 0.46 0.013% * 0.5736% (0.80 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.93, residual support = 32.7: QG2 VAL 70 - HN LEU 40 3.74 +/- 0.23 100.000% *100.0000% (0.57 5.93 32.73) = 100.000% kept Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 2.0, residual support = 7.39: HA ALA 34 - HN THR 39 2.61 +/- 0.17 99.528% * 83.8885% (0.22 2.00 7.39) = 99.983% kept HA GLU- 36 - HN THR 39 6.47 +/- 0.08 0.462% * 3.0172% (0.80 0.02 0.02) = 0.017% HA ASN 28 - HN THR 39 12.40 +/- 0.25 0.009% * 1.4142% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 20.48 +/- 1.15 0.000% * 3.6364% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 24.03 +/- 0.26 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 21.43 +/- 0.40 0.000% * 1.2853% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 29.36 +/- 0.37 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.852, support = 2.52, residual support = 6.74: HA SER 37 - HN THR 39 4.22 +/- 0.04 81.563% * 49.2132% (0.90 2.37 3.08) = 82.179% kept HA LEU 40 - HN THR 39 5.43 +/- 0.08 17.897% * 48.6295% (0.65 3.24 23.61) = 17.818% kept HA GLU- 15 - HN THR 39 11.98 +/- 0.53 0.161% * 0.3871% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 10.76 +/- 0.12 0.297% * 0.1581% (0.34 0.02 0.02) = 0.001% HA SER 13 - HN THR 39 15.20 +/- 1.89 0.050% * 0.3871% (0.84 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 16.03 +/- 0.28 0.027% * 0.4156% (0.90 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 22.72 +/- 0.16 0.003% * 0.4384% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 24.31 +/- 0.35 0.002% * 0.3711% (0.80 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.374, support = 2.91, residual support = 25.3: O HB THR 39 - HN THR 39 2.60 +/- 0.09 50.045% * 69.0705% (0.41 3.31 33.93) = 72.036% kept HB3 SER 37 - HN THR 39 2.66 +/- 0.40 49.918% * 26.8803% (0.28 1.90 3.08) = 27.963% kept HA GLN 30 - HN THR 39 9.00 +/- 0.20 0.029% * 0.9617% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN THR 39 13.32 +/- 2.71 0.007% * 0.4558% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 23.01 +/- 0.81 0.000% * 0.7769% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 21.65 +/- 0.25 0.000% * 0.2827% (0.28 0.02 0.02) = 0.000% HB2 CYSS 53 - HN THR 39 26.58 +/- 0.54 0.000% * 0.5756% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 29.31 +/- 0.72 0.000% * 0.9965% (0.98 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 2.97, residual support = 17.7: QB ALA 34 - HN THR 39 3.50 +/- 0.14 52.547% * 24.3778% (1.00 2.00 7.39) = 52.646% kept QG2 THR 39 - HN THR 39 3.63 +/- 0.36 42.044% * 20.4277% (0.49 3.44 33.93) = 35.298% kept HG3 LYS+ 38 - HN THR 39 5.17 +/- 0.29 5.374% * 54.5898% (0.76 5.85 15.40) = 12.056% kept HG13 ILE 19 - HN THR 39 12.26 +/- 0.65 0.030% * 0.0484% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.71 +/- 0.42 0.002% * 0.2119% (0.87 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.56 +/- 0.32 0.002% * 0.2255% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 21.59 +/- 0.23 0.001% * 0.1189% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 209.3: O HA LYS+ 38 - HN LYS+ 38 2.22 +/- 0.00 99.706% * 99.2577% (0.80 6.07 209.30) = 99.999% kept HA GLU- 100 - HN LYS+ 38 6.27 +/- 0.94 0.293% * 0.2311% (0.57 0.02 0.02) = 0.001% HA VAL 83 - HN LYS+ 38 19.56 +/- 0.51 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 17.76 +/- 0.23 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 28.96 +/- 0.28 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 209.3: O HB2 LYS+ 38 - HN LYS+ 38 3.76 +/- 0.22 99.790% * 99.0694% (1.00 5.07 209.30) = 100.000% kept HG3 GLU- 29 - HN LYS+ 38 14.08 +/- 0.63 0.041% * 0.2837% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 12.62 +/- 0.26 0.073% * 0.1333% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HN LYS+ 38 12.60 +/- 0.24 0.074% * 0.0773% (0.20 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.78 +/- 1.22 0.014% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 18.87 +/- 0.51 0.007% * 0.1333% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 27.62 +/- 0.79 0.001% * 0.2056% (0.53 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 209.3: O HB3 LYS+ 38 - HN LYS+ 38 3.69 +/- 0.19 97.160% * 97.9177% (0.90 5.20 209.30) = 99.997% kept QB LYS+ 33 - HN LYS+ 38 6.81 +/- 0.34 2.686% * 0.0830% (0.20 0.02 0.02) = 0.002% HB3 GLN 30 - HN LYS+ 38 11.10 +/- 0.22 0.137% * 0.4159% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 18.02 +/- 0.23 0.008% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 21.20 +/- 3.12 0.005% * 0.0934% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 26.75 +/- 0.56 0.001% * 0.4159% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.48 +/- 0.38 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 23.76 +/- 0.39 0.001% * 0.1295% (0.31 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 28.41 +/- 0.30 0.000% * 0.3763% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 27.09 +/- 0.49 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 209.3: HG2 LYS+ 38 - HN LYS+ 38 2.59 +/- 0.14 99.760% * 98.4024% (0.65 5.85 209.30) = 99.999% kept HG2 LYS+ 99 - HN LYS+ 38 7.59 +/- 0.68 0.200% * 0.2735% (0.53 0.02 0.02) = 0.001% HB2 LEU 31 - HN LYS+ 38 9.72 +/- 0.21 0.038% * 0.1157% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 18.75 +/- 0.34 0.001% * 0.4918% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 19.62 +/- 0.24 0.001% * 0.4918% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.98 +/- 0.34 0.001% * 0.0802% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 29.10 +/- 0.76 0.000% * 0.1445% (0.28 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1051 (3.87, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.42, residual support = 25.4: O HB3 SER 37 - HN SER 37 2.61 +/- 0.14 97.970% * 97.1875% (0.99 3.42 25.44) = 99.988% kept HB THR 39 - HN SER 37 5.15 +/- 0.20 1.898% * 0.5689% (0.99 0.02 3.08) = 0.011% HA GLN 30 - HN SER 37 8.07 +/- 0.23 0.117% * 0.1136% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 13.40 +/- 3.03 0.015% * 0.5626% (0.98 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 22.95 +/- 0.26 0.000% * 0.5689% (0.99 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 22.39 +/- 0.83 0.000% * 0.4386% (0.76 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 23.13 +/- 0.47 0.000% * 0.4168% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 30.85 +/- 0.73 0.000% * 0.1431% (0.25 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 19.1: QB GLU- 36 - HN SER 37 3.37 +/- 0.25 99.536% * 98.2980% (1.00 3.70 19.08) = 99.999% kept HB3 GLU- 29 - HN SER 37 10.79 +/- 0.30 0.099% * 0.4603% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HN SER 37 9.05 +/- 0.77 0.319% * 0.0929% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 12.35 +/- 0.72 0.045% * 0.2583% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 23.87 +/- 0.85 0.001% * 0.5259% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 27.92 +/- 0.73 0.000% * 0.3645% (0.69 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.13, residual support = 8.39: HG2 LYS+ 38 - HN SER 37 4.49 +/- 0.08 98.548% * 97.0748% (0.38 4.13 8.39) = 99.994% kept HG2 LYS+ 99 - HN SER 37 9.33 +/- 0.75 1.395% * 0.3481% (0.28 0.02 0.02) = 0.005% QG2 THR 77 - HN SER 37 19.37 +/- 0.21 0.015% * 1.2409% (0.99 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 19.22 +/- 0.31 0.016% * 0.9091% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 17.79 +/- 0.41 0.026% * 0.4271% (0.34 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.9: HB2 ASN 35 - HN GLU- 36 3.16 +/- 0.21 97.800% * 97.9497% (0.65 6.05 45.90) = 99.990% kept QE LYS+ 33 - HN GLU- 36 6.49 +/- 0.77 2.129% * 0.4340% (0.87 0.02 0.02) = 0.010% HB2 ASN 28 - HN GLU- 36 10.80 +/- 0.23 0.067% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 17.75 +/- 0.52 0.003% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 21.55 +/- 1.24 0.001% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.84 +/- 0.43 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.85, residual support = 82.6: HG2 GLU- 36 - HN GLU- 36 3.25 +/- 0.49 99.989% * 99.4345% (0.97 4.85 82.56) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.97 +/- 0.59 0.010% * 0.3404% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 25.83 +/- 0.65 0.001% * 0.1595% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 31.99 +/- 0.55 0.000% * 0.0656% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.31, residual support = 82.6: O QB GLU- 36 - HN GLU- 36 2.09 +/- 0.08 99.976% * 99.1708% (0.90 7.31 82.56) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 9.69 +/- 0.23 0.010% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.34 +/- 0.76 0.008% * 0.1135% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 10.81 +/- 0.49 0.006% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.88 +/- 0.93 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 16.83 +/- 0.36 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 27.26 +/- 0.74 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1057 (2.29, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 4.85, residual support = 82.6: HG3 GLU- 36 - HN GLU- 36 3.88 +/- 0.07 99.775% * 97.3206% (0.65 4.85 82.56) = 99.999% kept QG GLU- 15 - HN GLU- 36 12.25 +/- 1.32 0.123% * 0.2783% (0.45 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 18.21 +/- 3.08 0.018% * 0.5566% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 14.35 +/- 1.35 0.047% * 0.1916% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 15.89 +/- 0.23 0.021% * 0.1548% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 18.76 +/- 0.60 0.008% * 0.2117% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 22.57 +/- 0.87 0.003% * 0.3021% (0.49 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 24.38 +/- 0.69 0.002% * 0.4015% (0.65 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.40 +/- 0.51 0.002% * 0.3514% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 24.54 +/- 0.64 0.002% * 0.1228% (0.20 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 30.55 +/- 0.22 0.000% * 0.1087% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.307, support = 0.0199, residual support = 0.0199: HA2 GLY 101 - HD22 ASN 35 8.41 +/- 2.53 86.849% * 14.8773% (0.20 0.02 0.02) = 69.774% kept HB2 TRP 27 - HD22 ASN 35 13.37 +/- 0.94 12.966% * 42.5614% (0.57 0.02 0.02) = 29.801% kept HD2 PRO 93 - HD22 ASN 35 26.81 +/- 0.99 0.185% * 42.5614% (0.57 0.02 0.02) = 0.425% Distance limit 5.09 A violated in 19 structures by 3.04 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.6, residual support = 54.3: O HB2 ASN 35 - HD22 ASN 35 3.64 +/- 0.14 99.619% * 97.2839% (0.76 3.60 54.29) = 99.998% kept HB2 ASN 28 - HD22 ASN 35 10.75 +/- 0.71 0.165% * 0.6140% (0.87 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 35 10.82 +/- 0.85 0.181% * 0.5409% (0.76 0.02 0.67) = 0.001% HB2 ASP- 86 - HD22 ASN 35 14.12 +/- 1.13 0.033% * 0.7016% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.50 +/- 1.31 0.001% * 0.6831% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 25.93 +/- 1.14 0.001% * 0.1765% (0.25 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 1.67, residual support = 7.26: HA GLN 32 - HD21 ASN 35 3.48 +/- 0.37 98.437% * 90.8986% (0.76 1.67 7.26) = 99.982% kept HA LYS+ 33 - HD21 ASN 35 7.42 +/- 0.19 1.153% * 0.9776% (0.69 0.02 0.67) = 0.013% HA GLU- 29 - HD21 ASN 35 8.86 +/- 0.49 0.373% * 1.1887% (0.83 0.02 0.02) = 0.005% HA VAL 70 - HD21 ASN 35 14.38 +/- 0.70 0.023% * 0.5341% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 18.16 +/- 1.19 0.006% * 1.3137% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 18.24 +/- 0.82 0.005% * 1.2345% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 19.68 +/- 0.99 0.003% * 1.1396% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 27.46 +/- 1.13 0.000% * 1.3734% (0.96 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.02 +/- 1.24 0.000% * 0.8057% (0.57 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 29.26 +/- 0.88 0.000% * 0.5341% (0.38 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1061 (2.93, 7.37, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.6, residual support = 54.3: O HB2 ASN 35 - HD21 ASN 35 2.55 +/- 0.31 99.899% * 96.3261% (0.61 3.60 54.29) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 9.65 +/- 0.94 0.059% * 0.7920% (0.90 0.02 0.67) = 0.000% HB2 ASN 28 - HD21 ASN 35 9.62 +/- 0.68 0.038% * 0.8522% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 14.36 +/- 1.01 0.003% * 0.8152% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 23.95 +/- 1.44 0.000% * 0.8831% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 25.54 +/- 1.16 0.000% * 0.3314% (0.38 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1062 (4.00, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.619, support = 4.01, residual support = 41.4: O HA GLN 32 - HN GLN 32 2.74 +/- 0.02 84.552% * 75.6930% (0.65 4.19 43.30) = 95.656% kept HA GLU- 29 - HN GLN 32 3.71 +/- 0.07 13.733% * 21.1059% (0.92 0.82 0.02) = 4.332% HA LYS+ 33 - HN GLN 32 5.26 +/- 0.05 1.700% * 0.4471% (0.80 0.02 12.89) = 0.011% HA VAL 18 - HN GLN 32 14.33 +/- 0.21 0.004% * 0.5282% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 13.03 +/- 0.40 0.007% * 0.2718% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 15.93 +/- 0.79 0.002% * 0.5474% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 19.26 +/- 0.46 0.001% * 0.3836% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 23.34 +/- 0.35 0.000% * 0.5008% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 26.92 +/- 0.73 0.000% * 0.2504% (0.45 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 28.18 +/- 0.44 0.000% * 0.2718% (0.49 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.01, 7.95, 120.58 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.91, residual support = 154.9: O HA LYS+ 33 - HN LYS+ 33 2.84 +/- 0.02 92.760% * 98.1030% (0.87 5.91 154.89) = 99.978% kept HA GLU- 29 - HN LYS+ 33 4.46 +/- 0.33 6.729% * 0.2781% (0.73 0.02 0.02) = 0.021% HB2 SER 37 - HN LYS+ 33 7.23 +/- 0.90 0.472% * 0.1864% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 11.21 +/- 0.43 0.026% * 0.3829% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.22 +/- 0.23 0.009% * 0.2631% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 18.29 +/- 0.80 0.001% * 0.2323% (0.61 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.92 +/- 0.50 0.003% * 0.0758% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 27.63 +/- 0.43 0.000% * 0.3829% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 24.20 +/- 0.38 0.000% * 0.0955% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1064 (4.16, 8.29, 121.00 ppm): 9 chemical-shift based assignments, quality = 0.763, support = 1.93, residual support = 8.69: HA THR 26 - HN GLU- 29 2.96 +/- 0.06 71.484% * 48.3523% (0.95 0.94 2.22) = 76.252% kept O HA ASN 28 - HN GLU- 29 3.60 +/- 0.01 22.190% * 48.4428% (0.18 5.11 29.51) = 23.714% kept HA GLU- 25 - HN GLU- 29 4.47 +/- 0.15 6.268% * 0.2410% (0.22 0.02 0.02) = 0.033% HA ILE 19 - HN GLU- 29 11.22 +/- 0.14 0.024% * 0.4450% (0.41 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 29 10.84 +/- 0.18 0.030% * 0.3341% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 16.72 +/- 2.72 0.004% * 0.5269% (0.49 0.02 0.02) = 0.000% HA CYSS 53 - HN GLU- 29 23.32 +/- 0.44 0.000% * 0.7435% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.00 +/- 0.61 0.000% * 0.7002% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 25.06 +/- 0.45 0.000% * 0.2142% (0.20 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.29, residual support = 87.2: O HB2 ASN 28 - HD22 ASN 28 3.55 +/- 0.06 99.475% * 97.6147% (0.95 3.29 87.19) = 99.997% kept HB2 ASP- 86 - HD22 ASN 28 9.29 +/- 0.57 0.333% * 0.5939% (0.95 0.02 0.02) = 0.002% HB2 ASN 35 - HD22 ASN 28 11.22 +/- 0.62 0.111% * 0.4062% (0.65 0.02 0.02) = 0.000% QE LYS+ 33 - HD22 ASN 28 12.41 +/- 1.54 0.073% * 0.5446% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 28 17.78 +/- 0.74 0.007% * 0.2142% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 24.96 +/- 1.63 0.001% * 0.6265% (1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.22, residual support = 160.1: O HG2 GLN 30 - HE21 GLN 30 2.70 +/- 0.65 99.920% * 99.2166% (0.61 4.22 160.12) = 99.999% kept HB3 ASN 28 - HE21 GLN 30 9.45 +/- 0.77 0.079% * 0.6476% (0.84 0.02 8.06) = 0.001% QE LYS+ 121 - HE21 GLN 30 21.36 +/- 1.71 0.001% * 0.1358% (0.18 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.77, residual support = 160.1: O HG2 GLN 30 - HE22 GLN 30 3.73 +/- 0.31 99.777% * 99.1235% (0.61 3.77 160.12) = 99.998% kept HB3 ASN 28 - HE22 GLN 30 10.45 +/- 0.61 0.220% * 0.7246% (0.84 0.02 8.06) = 0.002% QE LYS+ 121 - HE22 GLN 30 21.52 +/- 1.43 0.004% * 0.1519% (0.18 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.73, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.22, residual support = 87.2: O HB3 ASN 28 - HD22 ASN 28 3.68 +/- 0.19 99.649% * 98.5689% (0.90 3.22 87.19) = 99.998% kept HG2 GLN 30 - HD22 ASN 28 9.51 +/- 0.62 0.350% * 0.6802% (1.00 0.02 8.06) = 0.002% QE LYS+ 121 - HD22 ASN 28 25.09 +/- 1.18 0.001% * 0.4950% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 28.39 +/- 1.45 0.001% * 0.2559% (0.38 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.31, residual support = 12.1: QG2 VAL 24 - HD22 ASN 28 2.26 +/- 0.37 99.999% * 97.3944% (0.97 1.31 12.07) = 100.000% kept QG1 VAL 107 - HD22 ASN 28 19.71 +/- 0.81 0.000% * 0.5783% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HD22 ASN 28 24.69 +/- 1.64 0.000% * 1.3366% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 30.23 +/- 1.16 0.000% * 0.6908% (0.45 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.1, residual support = 89.2: O HA GLU- 29 - HN GLU- 29 2.73 +/- 0.01 99.605% * 97.8952% (0.84 6.10 89.18) = 99.999% kept HA LYS+ 33 - HN GLU- 29 8.59 +/- 0.35 0.107% * 0.3634% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.37 +/- 0.12 0.261% * 0.0593% (0.15 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 13.70 +/- 0.18 0.006% * 0.3076% (0.80 0.02 0.02) = 0.000% HB2 SER 82 - HN GLU- 29 13.71 +/- 0.68 0.007% * 0.2790% (0.73 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 13.21 +/- 1.00 0.009% * 0.1442% (0.38 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.41 +/- 0.27 0.003% * 0.3766% (0.98 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 20.19 +/- 0.39 0.001% * 0.1310% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 19.23 +/- 0.27 0.001% * 0.0673% (0.18 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 29.17 +/- 0.48 0.000% * 0.3766% (0.98 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.93, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.64, residual support = 29.5: HB2 ASN 28 - HN GLU- 29 2.65 +/- 0.09 99.641% * 98.6226% (0.97 5.64 29.51) = 99.999% kept QE LYS+ 33 - HN GLU- 29 7.68 +/- 1.55 0.299% * 0.3249% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 9.39 +/- 0.39 0.051% * 0.2198% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 13.07 +/- 0.33 0.007% * 0.3345% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 20.93 +/- 1.44 0.000% * 0.3623% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 18.62 +/- 0.57 0.001% * 0.1360% (0.38 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.74, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.713, support = 5.39, residual support = 27.6: HB3 ASN 28 - HN GLU- 29 3.74 +/- 0.12 71.486% * 48.1235% (0.65 5.74 29.51) = 70.100% kept HG2 GLN 30 - HN GLU- 29 4.37 +/- 0.14 28.512% * 51.4635% (0.87 4.58 23.27) = 29.900% kept QE LYS+ 121 - HN GLU- 29 23.82 +/- 1.04 0.001% * 0.2453% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 25.50 +/- 0.99 0.001% * 0.1677% (0.65 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.58, residual support = 89.2: HG2 GLU- 29 - HN GLU- 29 3.81 +/- 0.13 89.916% * 97.8302% (0.57 5.59 89.18) = 99.980% kept QG GLN 32 - HN GLU- 29 6.04 +/- 1.02 10.022% * 0.1720% (0.28 0.02 0.02) = 0.020% HB3 PHE 45 - HN GLU- 29 15.77 +/- 0.27 0.018% * 0.6133% (0.99 0.02 0.02) = 0.000% HB3 ASP- 86 - HN GLU- 29 13.92 +/- 0.44 0.040% * 0.2544% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.11 +/- 0.43 0.003% * 0.5168% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.91 +/- 0.57 0.001% * 0.6133% (0.99 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 1 structures by 0.01 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.608, support = 3.75, residual support = 7.03: HA ASN 28 - HN GLN 30 4.02 +/- 0.03 53.904% * 53.3207% (0.45 4.63 8.06) = 69.050% kept HA THR 26 - HN GLN 30 4.46 +/- 0.09 28.765% * 44.7637% (0.97 1.80 4.71) = 30.934% kept HA1 GLY 101 - HN LYS+ 99 5.09 +/- 0.65 16.077% * 0.0282% (0.05 0.02 1.43) = 0.011% HA ALA 34 - HN GLN 30 8.61 +/- 0.16 0.561% * 0.3325% (0.65 0.02 0.25) = 0.004% HA ILE 19 - HN GLN 30 9.42 +/- 0.13 0.327% * 0.0793% (0.15 0.02 15.21) = 0.001% HA1 GLY 101 - HN GLN 30 15.26 +/- 2.63 0.027% * 0.4293% (0.84 0.02 0.02) = 0.000% HA ALA 34 - HN LYS+ 99 9.74 +/- 0.35 0.272% * 0.0218% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 14.11 +/- 0.62 0.030% * 0.0151% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 22.83 +/- 0.38 0.002% * 0.2502% (0.49 0.02 0.02) = 0.000% HA CYSS 53 - HN GLN 30 21.86 +/- 0.37 0.002% * 0.1753% (0.34 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 25.94 +/- 0.54 0.001% * 0.4862% (0.95 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.44 +/- 0.50 0.008% * 0.0319% (0.06 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 16.17 +/- 0.24 0.013% * 0.0164% (0.03 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 19.01 +/- 0.57 0.005% * 0.0326% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.30 +/- 0.40 0.006% * 0.0052% (0.01 0.02 0.02) = 0.000% HA CYSS 53 - HN LYS+ 99 22.56 +/- 0.21 0.002% * 0.0115% (0.02 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 5.6, residual support = 23.3: O HA GLU- 29 - HN GLN 30 3.57 +/- 0.01 95.928% * 97.6414% (1.00 5.60 23.27) = 99.991% kept HA LYS+ 33 - HN GLN 30 7.21 +/- 0.23 1.436% * 0.3424% (0.98 0.02 0.02) = 0.005% HA GLN 32 - HN GLN 30 6.79 +/- 0.07 2.021% * 0.1311% (0.38 0.02 1.46) = 0.003% HA VAL 18 - HN GLN 30 11.39 +/- 0.18 0.091% * 0.3462% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 12.70 +/- 0.27 0.048% * 0.2669% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 14.91 +/- 0.68 0.019% * 0.3371% (0.97 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 11.25 +/- 0.87 0.111% * 0.0539% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 10.29 +/- 0.30 0.170% * 0.0175% (0.05 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 19.91 +/- 0.35 0.003% * 0.2259% (0.65 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 13.83 +/- 0.41 0.029% * 0.0225% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 18.93 +/- 0.23 0.004% * 0.1436% (0.41 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 12.63 +/- 0.64 0.052% * 0.0086% (0.02 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 16.05 +/- 0.34 0.012% * 0.0227% (0.07 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 16.56 +/- 0.61 0.010% * 0.0229% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 12.67 +/- 0.39 0.049% * 0.0035% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 26.82 +/- 0.44 0.001% * 0.2669% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 24.08 +/- 0.73 0.001% * 0.0778% (0.22 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 16.93 +/- 0.35 0.008% * 0.0094% (0.03 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 19.70 +/- 0.41 0.003% * 0.0175% (0.05 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 21.27 +/- 0.74 0.002% * 0.0221% (0.06 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.27 +/- 0.28 0.001% * 0.0148% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.63 +/- 0.58 0.001% * 0.0051% (0.01 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.41, residual support = 160.1: O HA GLN 30 - HN GLN 30 2.83 +/- 0.00 99.803% * 98.6146% (0.92 6.41 160.12) = 100.000% kept HB THR 39 - HN GLN 30 10.68 +/- 0.55 0.036% * 0.1494% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 10.37 +/- 0.39 0.042% * 0.1029% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 13.97 +/- 2.74 0.017% * 0.1622% (0.49 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 14.33 +/- 0.70 0.006% * 0.2668% (0.80 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.85 +/- 0.40 0.058% * 0.0098% (0.03 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 17.83 +/- 0.22 0.002% * 0.1029% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 11.54 +/- 0.48 0.022% * 0.0068% (0.02 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 13.89 +/- 0.60 0.007% * 0.0202% (0.06 0.02 0.02) = 0.000% HB2 CYSS 53 - HN GLN 30 21.47 +/- 0.67 0.001% * 0.1753% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 23.91 +/- 0.80 0.000% * 0.3216% (0.97 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 15.70 +/- 0.22 0.003% * 0.0068% (0.02 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 19.77 +/- 2.18 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 20.94 +/- 0.86 0.001% * 0.0175% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 25.51 +/- 0.57 0.000% * 0.0211% (0.06 0.02 0.02) = 0.000% HB2 CYSS 53 - HN LYS+ 99 23.85 +/- 0.70 0.000% * 0.0115% (0.03 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 7.38, residual support = 160.1: HG2 GLN 30 - HN GLN 30 2.31 +/- 0.12 99.334% * 99.4077% (1.00 7.38 160.12) = 99.998% kept HB3 ASN 28 - HN GLN 30 5.38 +/- 0.08 0.650% * 0.2420% (0.90 0.02 8.06) = 0.002% QE LYS+ 121 - HN LYS+ 99 10.75 +/- 1.23 0.012% * 0.0129% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 21.71 +/- 1.06 0.000% * 0.1959% (0.73 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 15.37 +/- 0.52 0.001% * 0.0177% (0.07 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 15.96 +/- 0.69 0.001% * 0.0159% (0.06 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 22.85 +/- 0.97 0.000% * 0.1013% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 15.15 +/- 1.10 0.001% * 0.0067% (0.02 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.86, residual support = 160.1: O HB3 GLN 30 - HN GLN 30 2.42 +/- 0.06 97.496% * 96.4167% (0.69 6.86 160.12) = 99.994% kept QB LYS+ 33 - HN GLN 30 4.80 +/- 0.54 1.896% * 0.2971% (0.73 0.02 0.02) = 0.006% HB ILE 103 - HN LYS+ 99 5.89 +/- 0.21 0.484% * 0.0141% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.61 +/- 0.24 0.049% * 0.0163% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.49 +/- 0.88 0.032% * 0.0233% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 14.81 +/- 0.13 0.002% * 0.3549% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.60 +/- 0.21 0.026% * 0.0241% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.84 +/- 0.28 0.001% * 0.3549% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 17.96 +/- 0.41 0.001% * 0.3669% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.92 +/- 0.53 0.001% * 0.2152% (0.53 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 18.77 +/- 0.66 0.000% * 0.2481% (0.61 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 12.49 +/- 0.35 0.005% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 13.03 +/- 0.51 0.004% * 0.0185% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.56 +/- 0.39 0.000% * 0.1991% (0.49 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 19.83 +/- 0.57 0.000% * 0.2152% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 22.09 +/- 0.42 0.000% * 0.3276% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 23.10 +/- 0.45 0.000% * 0.3948% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 26.05 +/- 0.56 0.000% * 0.2316% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 25.58 +/- 0.41 0.000% * 0.1396% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 17.49 +/- 0.66 0.001% * 0.0131% (0.03 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 19.75 +/- 0.56 0.000% * 0.0215% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 20.67 +/- 0.30 0.000% * 0.0233% (0.06 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 21.34 +/- 0.21 0.000% * 0.0259% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 20.96 +/- 0.60 0.000% * 0.0141% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 23.83 +/- 0.27 0.000% * 0.0092% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 28.60 +/- 0.28 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 5.65, residual support = 45.4: HG LEU 31 - HN GLN 30 4.27 +/- 0.33 54.198% * 87.5102% (0.80 5.91 47.57) = 95.506% kept QD2 LEU 73 - HN GLN 30 5.12 +/- 0.38 18.992% * 11.7334% (0.92 0.69 5.19) = 4.487% QG1 VAL 41 - HN GLN 30 7.32 +/- 0.38 2.182% * 0.0922% (0.25 0.02 0.02) = 0.004% QG1 VAL 41 - HN LYS+ 99 4.90 +/- 0.35 23.962% * 0.0061% (0.02 0.02 0.02) = 0.003% QD2 LEU 73 - HN LYS+ 99 10.01 +/- 0.39 0.321% * 0.0224% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 11.49 +/- 0.74 0.146% * 0.0195% (0.05 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 18.77 +/- 0.32 0.007% * 0.3689% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 11.28 +/- 0.68 0.171% * 0.0138% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 22.87 +/- 0.71 0.002% * 0.2093% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 16.06 +/- 0.20 0.018% * 0.0242% (0.07 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 1 structures by 0.06 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 4.71: QG2 THR 26 - HN GLN 30 4.09 +/- 0.06 94.306% * 94.2903% (0.73 2.00 4.71) = 99.992% kept HB2 LYS+ 74 - HN GLN 30 10.80 +/- 0.25 0.280% * 1.2283% (0.95 0.02 0.02) = 0.004% HB3 LEU 40 - HN LYS+ 99 6.97 +/- 0.76 5.050% * 0.0619% (0.05 0.02 15.51) = 0.004% HB3 LEU 40 - HN GLN 30 14.10 +/- 0.50 0.058% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 12.11 +/- 1.26 0.170% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 20.06 +/- 1.09 0.007% * 0.8400% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 23.23 +/- 1.26 0.003% * 0.7352% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 15.78 +/- 0.47 0.029% * 0.0619% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.72 +/- 0.73 0.006% * 0.2891% (0.22 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 23.67 +/- 0.42 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 15.24 +/- 0.52 0.036% * 0.0415% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 17.09 +/- 0.33 0.018% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 25.09 +/- 1.13 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.06 +/- 1.03 0.019% * 0.0190% (0.01 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 19.57 +/- 0.78 0.008% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.83 +/- 0.48 0.005% * 0.0552% (0.04 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.348, support = 6.45, residual support = 160.1: O HB2 GLN 30 - HN GLN 30 3.56 +/- 0.01 52.257% * 68.8621% (0.41 6.51 160.12) = 73.345% kept HG3 GLN 30 - HN GLN 30 3.63 +/- 0.05 46.159% * 28.3311% (0.18 6.28 160.12) = 26.654% kept HB3 GLU- 100 - HN LYS+ 99 6.47 +/- 0.27 1.491% * 0.0115% (0.02 0.02 40.29) = 0.000% HB2 GLU- 14 - HN GLN 30 13.10 +/- 1.47 0.028% * 0.2709% (0.53 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 18.22 +/- 0.35 0.003% * 0.4969% (0.97 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 16.44 +/- 0.92 0.006% * 0.1756% (0.34 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 20.45 +/- 2.86 0.003% * 0.2915% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 12.55 +/- 0.58 0.028% * 0.0139% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 23.57 +/- 0.33 0.001% * 0.3331% (0.65 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 22.68 +/- 0.26 0.001% * 0.2308% (0.45 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 18.23 +/- 0.12 0.003% * 0.0326% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 27.49 +/- 0.49 0.000% * 0.3739% (0.73 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 17.37 +/- 0.34 0.004% * 0.0219% (0.04 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 25.88 +/- 0.33 0.000% * 0.2308% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 26.19 +/- 0.43 0.000% * 0.2117% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 14.69 +/- 0.51 0.011% * 0.0059% (0.01 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 18.54 +/- 0.36 0.003% * 0.0139% (0.03 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 20.86 +/- 1.02 0.001% * 0.0178% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 23.28 +/- 0.18 0.001% * 0.0152% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 23.97 +/- 0.19 0.001% * 0.0152% (0.03 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 27.19 +/- 1.94 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 28.60 +/- 0.28 0.000% * 0.0246% (0.05 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 4.82, residual support = 23.3: HB3 GLU- 29 - HN GLN 30 3.52 +/- 0.22 83.896% * 42.4986% (0.90 4.62 23.27) = 80.254% kept HG3 GLU- 29 - HN GLN 30 4.80 +/- 0.50 15.422% * 56.8790% (0.98 5.66 23.27) = 19.745% kept QB GLU- 36 - HN GLN 30 9.07 +/- 0.28 0.276% * 0.1245% (0.61 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LYS+ 99 9.09 +/- 0.85 0.325% * 0.0082% (0.04 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 30 14.33 +/- 0.82 0.019% * 0.1080% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 14.79 +/- 0.17 0.015% * 0.1245% (0.61 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 12.88 +/- 0.44 0.034% * 0.0082% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 22.34 +/- 0.54 0.001% * 0.2034% (0.99 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 17.62 +/- 0.64 0.005% * 0.0121% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 18.85 +/- 0.68 0.003% * 0.0132% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 20.44 +/- 0.68 0.002% * 0.0134% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 23.11 +/- 0.79 0.001% * 0.0071% (0.03 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.71, residual support = 89.2: O HB2 GLU- 29 - HN GLU- 29 2.18 +/- 0.11 99.997% * 98.0315% (0.76 5.71 89.18) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 14.74 +/- 0.54 0.001% * 0.3900% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 14.41 +/- 0.38 0.001% * 0.1534% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 17.67 +/- 1.16 0.000% * 0.3600% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 19.01 +/- 0.47 0.000% * 0.3900% (0.87 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 22.30 +/- 0.53 0.000% * 0.4456% (0.99 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 20.26 +/- 0.74 0.000% * 0.0608% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 27.40 +/- 0.62 0.000% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 6.33, residual support = 89.2: HG3 GLU- 29 - HN GLU- 29 2.91 +/- 0.39 72.108% * 61.9822% (0.97 6.44 89.18) = 81.674% kept O HB3 GLU- 29 - HN GLU- 29 3.39 +/- 0.25 26.722% * 37.5278% (0.65 5.82 89.18) = 18.326% kept HB2 GLU- 25 - HN GLU- 29 5.76 +/- 0.40 1.122% * 0.0270% (0.14 0.02 0.02) = 0.001% QB GLU- 36 - HN GLU- 29 9.86 +/- 0.30 0.041% * 0.0680% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 13.90 +/- 0.84 0.006% * 0.0554% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 16.64 +/- 0.18 0.002% * 0.1730% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 22.86 +/- 0.53 0.000% * 0.1666% (0.84 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.03, 7.18, 111.61 ppm): 12 chemical-shift based assignments, quality = 0.943, support = 3.33, residual support = 160.1: O HG3 GLN 30 - HE21 GLN 30 2.79 +/- 0.35 75.126% * 48.3831% (0.99 3.11 160.12) = 74.675% kept HB2 GLN 30 - HE21 GLN 30 3.68 +/- 0.99 24.732% * 49.8406% (0.80 3.97 160.12) = 25.324% kept QB GLU- 15 - HE21 GLN 30 9.71 +/- 1.17 0.045% * 0.1528% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 10.70 +/- 1.62 0.066% * 0.0969% (0.31 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 10.66 +/- 1.06 0.025% * 0.1528% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 15.36 +/- 1.55 0.003% * 0.2722% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 17.86 +/- 1.56 0.001% * 0.2722% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 17.34 +/- 1.33 0.001% * 0.0699% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 24.60 +/- 1.68 0.000% * 0.2513% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 23.88 +/- 1.45 0.000% * 0.1777% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 25.79 +/- 1.57 0.000% * 0.1777% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 25.83 +/- 1.20 0.000% * 0.1528% (0.49 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1087 (0.72, 7.18, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.351, support = 2.12, residual support = 15.2: QD1 ILE 19 - HE21 GLN 30 2.80 +/- 0.18 54.806% * 69.0286% (0.41 2.13 15.21) = 74.657% kept QG2 ILE 19 - HE21 GLN 30 2.94 +/- 0.40 45.175% * 28.4273% (0.18 2.06 15.21) = 25.342% kept QD1 LEU 98 - HE21 GLN 30 12.05 +/- 1.10 0.010% * 1.4108% (0.90 0.02 0.02) = 0.000% QG2 THR 46 - HE21 GLN 30 12.19 +/- 1.03 0.008% * 0.2427% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HE21 GLN 30 15.93 +/- 1.37 0.002% * 0.8906% (0.57 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1088 (0.72, 6.64, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.392, support = 2.03, residual support = 14.5: QD1 ILE 19 - HE22 GLN 30 2.25 +/- 0.17 90.392% * 66.8398% (0.41 2.13 15.21) = 95.349% kept QG2 ILE 19 - HE22 GLN 30 3.33 +/- 0.28 9.602% * 30.6959% (0.18 2.30 15.21) = 4.651% QD1 LEU 98 - HE22 GLN 30 12.77 +/- 0.87 0.003% * 1.3665% (0.90 0.02 0.02) = 0.000% QD2 LEU 104 - HE22 GLN 30 16.12 +/- 1.08 0.001% * 0.8627% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HE22 GLN 30 13.10 +/- 0.88 0.003% * 0.2351% (0.15 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.61, 8.06, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.77, residual support = 44.9: O HA LEU 31 - HN GLN 32 3.62 +/- 0.01 99.992% * 99.9371% (0.97 5.77 44.94) = 100.000% kept HA THR 77 - HN GLN 32 17.50 +/- 0.31 0.008% * 0.0629% (0.18 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1090 (2.40, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.47, residual support = 43.3: QG GLN 32 - HN GLN 32 3.32 +/- 0.72 99.947% * 98.9184% (0.99 4.47 43.30) = 100.000% kept QG GLU- 79 - HN GLN 32 15.43 +/- 0.51 0.015% * 0.3578% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 14.31 +/- 0.69 0.026% * 0.0995% (0.22 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 17.12 +/- 0.31 0.008% * 0.1242% (0.28 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 20.34 +/- 0.37 0.003% * 0.3069% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 26.27 +/- 0.51 0.001% * 0.1242% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 29.82 +/- 0.38 0.000% * 0.0689% (0.15 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.25, residual support = 43.3: O QB GLN 32 - HN GLN 32 2.20 +/- 0.14 99.991% * 98.5684% (0.90 4.25 43.30) = 100.000% kept HB VAL 24 - HN GLN 32 11.22 +/- 0.34 0.006% * 0.4894% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 13.62 +/- 0.73 0.002% * 0.5071% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 19.42 +/- 0.58 0.000% * 0.3554% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 17.49 +/- 0.92 0.000% * 0.0798% (0.15 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.89, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.659, support = 3.13, residual support = 6.24: HB3 GLN 30 - HN GLN 32 5.17 +/- 0.11 30.923% * 73.4806% (0.99 2.49 1.46) = 58.171% kept QB LYS+ 33 - HN GLN 32 4.51 +/- 0.30 68.836% * 23.7353% (0.20 4.02 12.89) = 41.827% kept HB3 LYS+ 38 - HN GLN 32 12.17 +/- 0.14 0.180% * 0.5346% (0.90 0.02 0.02) = 0.002% QB LYS+ 81 - HN GLN 32 17.47 +/- 0.40 0.020% * 0.1840% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 32 17.98 +/- 0.45 0.017% * 0.2033% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 22.24 +/- 0.64 0.005% * 0.5908% (0.99 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 22.09 +/- 3.26 0.011% * 0.1327% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 25.56 +/- 0.41 0.002% * 0.4555% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 28.12 +/- 0.38 0.001% * 0.5346% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 23.13 +/- 0.50 0.004% * 0.1486% (0.25 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.9, residual support = 44.9: HB2 LEU 31 - HN GLN 32 2.56 +/- 0.11 99.944% * 97.3613% (0.98 5.90 44.94) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 10.39 +/- 0.25 0.023% * 0.2041% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.39 +/- 0.78 0.014% * 0.2177% (0.65 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 13.72 +/- 0.35 0.004% * 0.3358% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 13.52 +/- 0.75 0.005% * 0.2444% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 13.90 +/- 0.31 0.004% * 0.1771% (0.53 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 16.23 +/- 0.32 0.002% * 0.3018% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 15.93 +/- 0.42 0.002% * 0.0936% (0.28 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 20.29 +/- 0.63 0.000% * 0.3248% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 20.90 +/- 0.30 0.000% * 0.1638% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 24.34 +/- 0.98 0.000% * 0.2572% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 27.49 +/- 0.82 0.000% * 0.3184% (0.95 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.12, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.9, residual support = 44.9: HB3 LEU 31 - HN GLN 32 3.60 +/- 0.06 99.697% * 98.9088% (0.98 5.90 44.94) = 99.999% kept QG1 VAL 24 - HN GLN 32 9.83 +/- 0.31 0.247% * 0.1936% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HN GLN 32 12.88 +/- 0.14 0.048% * 0.1799% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.01 +/- 0.37 0.006% * 0.0853% (0.25 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 25.14 +/- 0.48 0.001% * 0.3300% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 24.21 +/- 0.77 0.001% * 0.0677% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 30.62 +/- 1.00 0.000% * 0.2349% (0.69 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.49, residual support = 12.9: QG GLN 32 - HN LYS+ 33 3.76 +/- 0.50 99.967% * 98.6838% (0.84 4.49 12.89) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.73 +/- 0.55 0.017% * 0.2768% (0.53 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 18.17 +/- 0.31 0.010% * 0.2768% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 20.58 +/- 0.20 0.005% * 0.4857% (0.92 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 26.16 +/- 0.51 0.001% * 0.2768% (0.53 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 12.9: QB GLN 32 - HN LYS+ 33 2.92 +/- 0.11 99.954% * 98.4261% (1.00 4.08 12.89) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 12.80 +/- 0.73 0.015% * 0.3860% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.36 +/- 0.35 0.011% * 0.4778% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.07 +/- 1.27 0.016% * 0.0744% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 17.19 +/- 0.65 0.003% * 0.4450% (0.92 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 26.00 +/- 0.23 0.000% * 0.0954% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 27.80 +/- 0.28 0.000% * 0.0954% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.87, 7.95, 120.58 ppm): 15 chemical-shift based assignments, quality = 0.965, support = 5.79, residual support = 154.9: O QB LYS+ 33 - HN LYS+ 33 2.16 +/- 0.26 99.395% * 96.9623% (0.97 5.79 154.89) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.31 +/- 0.15 0.594% * 0.1303% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 10.77 +/- 0.21 0.009% * 0.1965% (0.57 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 17.38 +/- 0.48 0.000% * 0.2900% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 18.34 +/- 0.58 0.000% * 0.2780% (0.80 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 18.55 +/- 0.35 0.000% * 0.3464% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.70 +/- 0.50 0.000% * 0.3113% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.27 +/- 0.39 0.000% * 0.3472% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 24.69 +/- 0.52 0.000% * 0.3441% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 25.53 +/- 0.39 0.000% * 0.2521% (0.73 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 23.23 +/- 0.63 0.000% * 0.0866% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 29.52 +/- 0.48 0.000% * 0.3011% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 27.72 +/- 0.85 0.000% * 0.0536% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 27.28 +/- 0.36 0.000% * 0.0470% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 28.48 +/- 0.27 0.000% * 0.0536% (0.15 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.33, residual support = 154.9: HG2 LYS+ 33 - HN LYS+ 33 3.73 +/- 0.21 99.988% * 98.5823% (0.61 4.33 154.89) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 19.25 +/- 1.12 0.006% * 0.7246% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 19.11 +/- 0.44 0.006% * 0.6931% (0.92 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 5.5, residual support = 154.8: HG3 LYS+ 33 - HN LYS+ 33 3.72 +/- 0.97 74.833% * 92.0989% (0.38 5.50 154.89) = 99.915% kept HB2 LEU 31 - HN LYS+ 33 4.86 +/- 0.11 24.282% * 0.2224% (0.25 0.02 0.02) = 0.078% HB3 LEU 73 - HN LYS+ 33 9.01 +/- 0.27 0.582% * 0.4693% (0.53 0.02 0.02) = 0.004% HG LEU 98 - HN LYS+ 33 11.77 +/- 0.77 0.125% * 0.7737% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 12.56 +/- 0.39 0.075% * 0.3999% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 15.32 +/- 0.30 0.025% * 0.8437% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 16.17 +/- 0.32 0.017% * 0.5410% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.39 +/- 0.37 0.024% * 0.3347% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 17.59 +/- 1.65 0.013% * 0.5050% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 18.80 +/- 0.69 0.007% * 0.6816% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 21.34 +/- 0.25 0.003% * 0.8608% (0.97 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 19.40 +/- 0.64 0.006% * 0.4341% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.11 +/- 0.79 0.005% * 0.3999% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 23.08 +/- 1.03 0.002% * 0.6816% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 30.49 +/- 0.36 0.000% * 0.5770% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.06 +/- 0.78 0.001% * 0.1765% (0.20 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.626, support = 0.0193, residual support = 0.0193: QD2 LEU 31 - HN LYS+ 33 5.48 +/- 0.31 97.841% * 25.0349% (0.65 0.02 0.02) = 96.750% kept QG2 VAL 83 - HN LYS+ 33 10.75 +/- 0.41 1.847% * 38.3570% (0.99 0.02 0.02) = 2.798% QD1 ILE 89 - HN LYS+ 33 14.42 +/- 0.23 0.313% * 36.6081% (0.95 0.02 0.02) = 0.452% Distance limit 4.87 A violated in 20 structures by 0.61 A, eliminated. Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.652, support = 1.69, residual support = 4.24: HA GLN 32 - HN ASN 35 3.40 +/- 0.08 72.403% * 27.1206% (0.38 1.73 7.26) = 54.141% kept HA LYS+ 33 - HN ASN 35 4.07 +/- 0.04 24.475% * 67.9219% (0.98 1.65 0.67) = 45.836% kept HA GLU- 29 - HN ASN 35 7.69 +/- 0.21 0.541% * 0.8359% (1.00 0.02 0.02) = 0.012% HB2 SER 37 - HN ASN 35 6.16 +/- 0.62 2.468% * 0.1293% (0.15 0.02 0.02) = 0.009% HA VAL 70 - HN ASN 35 10.32 +/- 0.40 0.096% * 0.6403% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.53 +/- 0.17 0.012% * 0.8304% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 19.39 +/- 0.83 0.002% * 0.8085% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 20.62 +/- 0.35 0.001% * 0.3444% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 26.67 +/- 0.46 0.000% * 0.6403% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 25.98 +/- 0.36 0.000% * 0.5420% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.46 +/- 0.71 0.000% * 0.1865% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1115 (4.10, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.95, support = 0.0197, residual support = 45.2: HA GLU- 36 - HN ASN 35 5.12 +/- 0.04 93.008% * 25.2403% (0.97 0.02 45.90) = 98.458% kept HA ASN 28 - HN ASN 35 7.90 +/- 0.14 6.950% * 5.1758% (0.20 0.02 0.02) = 1.509% HA LYS+ 81 - HN ASN 35 20.84 +/- 0.34 0.021% * 26.0958% (1.00 0.02 0.02) = 0.023% HA ALA 124 - HN ASN 35 24.77 +/- 1.14 0.008% * 20.9424% (0.80 0.02 0.02) = 0.007% HA LEU 115 - HN ASN 35 22.99 +/- 0.34 0.011% * 4.5804% (0.18 0.02 0.02) = 0.002% HA ARG+ 54 - HN ASN 35 29.34 +/- 0.40 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% Distance limit 4.30 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 5.57, residual support = 54.3: O HB2 ASN 35 - HN ASN 35 2.26 +/- 0.40 99.577% * 94.9358% (0.31 5.57 54.29) = 99.995% kept QE LYS+ 33 - HN ASN 35 6.35 +/- 0.50 0.389% * 1.1012% (1.00 0.02 0.67) = 0.005% HB2 ASN 28 - HN ASN 35 9.83 +/- 0.16 0.027% * 1.0651% (0.97 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 15.71 +/- 0.53 0.002% * 0.7140% (0.65 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 13.66 +/- 0.98 0.004% * 0.1933% (0.18 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.24 +/- 1.19 0.000% * 0.9573% (0.87 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.17 +/- 0.42 0.000% * 0.2752% (0.25 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 24.62 +/- 0.42 0.000% * 0.7581% (0.69 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.28, residual support = 18.3: QB ALA 34 - HN ASN 35 2.90 +/- 0.05 98.876% * 97.9751% (0.92 3.28 18.32) = 99.997% kept HG3 LYS+ 38 - HN ASN 35 6.95 +/- 0.39 0.558% * 0.3668% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 7.13 +/- 0.52 0.558% * 0.1999% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.57 +/- 0.36 0.004% * 0.6350% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.89 +/- 0.27 0.001% * 0.4951% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 16.86 +/- 0.22 0.003% * 0.1282% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 20.76 +/- 0.20 0.001% * 0.1999% (0.31 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1118 (2.93, 7.61, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.29, residual support = 87.2: O HB2 ASN 28 - HD21 ASN 28 2.45 +/- 0.40 99.871% * 97.6592% (0.97 3.29 87.19) = 99.999% kept HB2 ASP- 86 - HD21 ASN 28 10.75 +/- 0.73 0.073% * 0.5684% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HD21 ASN 28 11.57 +/- 1.45 0.024% * 0.5522% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - HD21 ASN 28 10.74 +/- 0.35 0.031% * 0.3734% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 28 18.76 +/- 0.89 0.002% * 0.2311% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 24.80 +/- 1.57 0.000% * 0.6157% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 1 structures by 0.02 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.22, residual support = 87.2: O HB3 ASN 28 - HD21 ASN 28 2.78 +/- 0.28 99.868% * 98.5689% (0.90 3.22 87.19) = 99.999% kept HG2 GLN 30 - HD21 ASN 28 8.98 +/- 0.35 0.132% * 0.6802% (1.00 0.02 8.06) = 0.001% QE LYS+ 121 - HD21 ASN 28 25.54 +/- 1.11 0.000% * 0.4950% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 28.64 +/- 1.29 0.000% * 0.2559% (0.38 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.08, residual support = 12.1: QG2 VAL 24 - HD21 ASN 28 3.29 +/- 0.44 99.996% * 97.2271% (0.76 2.08 12.07) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 20.10 +/- 1.19 0.002% * 0.3052% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 25.03 +/- 1.52 0.001% * 1.0977% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 21.70 +/- 0.89 0.001% * 0.1888% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 31.02 +/- 1.18 0.000% * 1.1812% (0.97 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 34.6: O HA TRP 27 - HN ASN 28 3.60 +/- 0.02 99.995% * 99.0116% (1.00 4.51 34.60) = 100.000% kept HA ALA 91 - HN ASN 28 21.05 +/- 0.41 0.003% * 0.4055% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.98 +/- 0.50 0.002% * 0.3518% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 25.59 +/- 0.49 0.001% * 0.2311% (0.53 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.76, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 12.1: HA VAL 24 - HN ASN 28 3.95 +/- 0.22 99.958% * 99.3358% (0.92 4.63 12.07) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.13 +/- 0.27 0.033% * 0.1911% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 20.66 +/- 0.52 0.005% * 0.1911% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 22.33 +/- 0.50 0.003% * 0.2819% (0.61 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.76, residual support = 34.6: HB2 TRP 27 - HN ASN 28 3.00 +/- 0.08 99.984% * 99.1489% (0.80 4.76 34.60) = 100.000% kept HA THR 77 - HN ASN 28 13.03 +/- 0.27 0.015% * 0.4345% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.75 +/- 0.52 0.001% * 0.4166% (0.80 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.74, residual support = 87.2: O HB2 ASN 28 - HN ASN 28 2.47 +/- 0.12 99.913% * 98.6451% (0.97 5.74 87.19) = 100.000% kept QE LYS+ 33 - HN ASN 28 9.51 +/- 1.46 0.047% * 0.3196% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.70 +/- 0.34 0.016% * 0.3290% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.17 +/- 0.40 0.022% * 0.2162% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 16.69 +/- 0.58 0.001% * 0.1338% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 21.47 +/- 1.41 0.000% * 0.3564% (1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 5.75, residual support = 87.2: O HB3 ASN 28 - HN ASN 28 3.54 +/- 0.02 92.881% * 99.1923% (0.90 5.75 87.19) = 99.970% kept HG2 GLN 30 - HN ASN 28 5.47 +/- 0.25 7.117% * 0.3839% (1.00 0.02 8.06) = 0.030% QE LYS+ 121 - HN ASN 28 23.40 +/- 0.98 0.001% * 0.2794% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 25.47 +/- 1.03 0.001% * 0.1444% (0.38 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.57, residual support = 19.4: HG3 GLU- 29 - HN ASN 28 5.05 +/- 0.46 62.312% * 44.5299% (0.20 3.71 29.51) = 58.584% kept HB2 GLU- 25 - HN ASN 28 5.47 +/- 0.17 37.355% * 52.5092% (0.90 0.97 5.00) = 41.412% kept HB2 MET 96 - HN ASN 28 13.13 +/- 0.50 0.194% * 0.3742% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 15.94 +/- 1.48 0.070% * 0.9708% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.33 +/- 0.47 0.036% * 0.8804% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 17.60 +/- 0.28 0.033% * 0.7354% (0.61 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 1 structures by 0.01 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.462, support = 2.88, residual support = 12.1: QG2 VAL 24 - HN ASN 28 3.66 +/- 0.21 89.069% * 55.2594% (0.45 2.99 12.07) = 91.230% kept QG1 VAL 24 - HN ASN 28 5.24 +/- 0.24 10.922% * 43.3233% (0.61 1.73 12.07) = 8.770% kept QG1 VAL 107 - HN ASN 28 18.07 +/- 0.49 0.006% * 0.7614% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 21.58 +/- 1.21 0.002% * 0.2546% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 29.46 +/- 1.02 0.000% * 0.4015% (0.49 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1129 (0.61, 8.80, 115.33 ppm): 7 chemical-shift based assignments, quality = 0.65, support = 1.87, residual support = 1.04: QD2 LEU 80 - HN ASN 28 5.34 +/- 0.18 44.535% * 52.6415% (0.45 2.42 1.45) = 63.062% kept QG1 VAL 83 - HN ASN 28 5.75 +/- 0.40 30.129% * 45.4467% (1.00 0.94 0.33) = 36.832% kept QD1 LEU 73 - HN ASN 28 6.02 +/- 0.67 24.979% * 0.1495% (0.15 0.02 0.02) = 0.100% QG2 ILE 89 - HN ASN 28 12.62 +/- 0.34 0.255% * 0.5487% (0.57 0.02 0.02) = 0.004% QD1 LEU 104 - HN ASN 28 16.83 +/- 0.82 0.048% * 0.6657% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 16.84 +/- 0.55 0.045% * 0.1495% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 21.94 +/- 0.47 0.009% * 0.3984% (0.41 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 23.8: HA VAL 24 - HN TRP 27 3.13 +/- 0.06 99.987% * 99.0583% (0.99 3.15 23.79) = 100.000% kept HA LYS+ 38 - HN TRP 27 16.82 +/- 0.26 0.004% * 0.4614% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 17.16 +/- 0.44 0.004% * 0.0778% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 19.18 +/- 0.51 0.002% * 0.1113% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 22.08 +/- 0.47 0.001% * 0.1961% (0.31 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 24.71 +/- 0.37 0.000% * 0.0570% (0.09 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.81 +/- 0.61 0.002% * 0.0138% (0.02 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 25.90 +/- 0.54 0.000% * 0.0242% (0.04 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.19, residual support = 90.5: O HB2 TRP 27 - HN TRP 27 2.11 +/- 0.05 99.963% * 99.2941% (0.99 5.19 90.50) = 100.000% kept HD2 PRO 93 - HN ALA 91 8.82 +/- 0.07 0.019% * 0.0473% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 11.57 +/- 0.17 0.004% * 0.2033% (0.53 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 9.35 +/- 0.24 0.014% * 0.0251% (0.07 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.25 +/- 0.49 0.000% * 0.3829% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 17.05 +/- 0.33 0.000% * 0.0473% (0.12 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 4.87, residual support = 90.5: O HB3 TRP 27 - HN TRP 27 2.89 +/- 0.09 99.792% * 98.6014% (0.99 4.87 90.50) = 100.000% kept QE LYS+ 106 - HN ALA 91 9.13 +/- 1.76 0.180% * 0.0306% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 18.35 +/- 0.45 0.002% * 0.4005% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 18.03 +/- 0.95 0.002% * 0.2478% (0.61 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 17.72 +/- 0.62 0.002% * 0.2150% (0.53 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 14.23 +/- 0.26 0.007% * 0.0495% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 18.63 +/- 0.66 0.001% * 0.1680% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.23 +/- 0.63 0.002% * 0.1136% (0.28 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 16.22 +/- 0.29 0.003% * 0.0500% (0.12 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 15.86 +/- 0.79 0.004% * 0.0208% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 19.92 +/- 0.99 0.001% * 0.0553% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 20.03 +/- 0.67 0.001% * 0.0266% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 17.46 +/- 0.89 0.002% * 0.0068% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 25.92 +/- 0.56 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1133 (2.60, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 0.749, residual support = 1.5: HB3 CYS 21 - HN TRP 27 3.24 +/- 0.43 99.863% * 96.3519% (0.53 0.75 1.50) = 99.999% kept HG2 MET 96 - HN ALA 91 10.71 +/- 0.54 0.118% * 0.3663% (0.07 0.02 0.02) = 0.000% HG2 MET 96 - HN TRP 27 14.91 +/- 0.92 0.014% * 2.9641% (0.61 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 17.76 +/- 0.29 0.005% * 0.3177% (0.07 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.42, residual support = 19.9: QG2 THR 26 - HN TRP 27 3.43 +/- 0.08 99.494% * 97.5708% (0.98 4.42 19.93) = 99.999% kept HB2 LYS+ 74 - HN TRP 27 10.10 +/- 0.33 0.158% * 0.3610% (0.80 0.02 0.02) = 0.001% HD3 LYS+ 74 - HN TRP 27 11.95 +/- 0.46 0.058% * 0.0790% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 9.66 +/- 0.59 0.220% * 0.0110% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 21.55 +/- 1.17 0.002% * 0.4499% (1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 17.72 +/- 0.55 0.005% * 0.0892% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 15.93 +/- 0.30 0.010% * 0.0446% (0.10 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 22.87 +/- 0.72 0.001% * 0.3446% (0.76 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 19.50 +/- 0.58 0.003% * 0.1254% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 25.31 +/- 1.07 0.001% * 0.4499% (1.00 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 17.72 +/- 0.23 0.005% * 0.0546% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 13.56 +/- 0.30 0.027% * 0.0098% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 19.02 +/- 1.15 0.004% * 0.0556% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 24.94 +/- 0.64 0.001% * 0.1254% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 24.25 +/- 0.81 0.001% * 0.0892% (0.20 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 18.69 +/- 0.35 0.004% * 0.0155% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 18.97 +/- 0.58 0.004% * 0.0155% (0.03 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 22.81 +/- 0.80 0.001% * 0.0426% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 23.79 +/- 0.60 0.001% * 0.0556% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 21.32 +/- 0.44 0.002% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1136 (0.58, 7.73, 123.24 ppm): 16 chemical-shift based assignments, quality = 0.733, support = 2.54, residual support = 9.02: QD2 LEU 80 - HN TRP 27 3.84 +/- 0.14 83.860% * 63.9126% (0.76 2.65 9.40) = 95.960% kept QD1 LEU 73 - HN TRP 27 6.09 +/- 0.69 6.675% * 33.6662% (1.00 1.07 9.84) = 4.024% QG1 VAL 83 - HN TRP 27 5.72 +/- 0.37 8.295% * 0.0974% (0.15 0.02 3.40) = 0.014% QG2 VAL 41 - HN TRP 27 8.46 +/- 0.24 0.767% * 0.0854% (0.14 0.02 0.02) = 0.001% QD1 LEU 63 - HN TRP 27 16.21 +/- 0.55 0.015% * 0.6297% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 13.01 +/- 0.23 0.057% * 0.0778% (0.12 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 12.69 +/- 0.46 0.068% * 0.0596% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 17.63 +/- 0.97 0.010% * 0.3828% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.48 +/- 0.81 0.010% * 0.3320% (0.53 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.26 +/- 0.42 0.033% * 0.0778% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 14.21 +/- 0.33 0.034% * 0.0624% (0.10 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 21.15 +/- 0.46 0.003% * 0.5053% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 11.90 +/- 0.88 0.112% * 0.0120% (0.02 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 15.03 +/- 0.45 0.024% * 0.0473% (0.07 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 17.03 +/- 0.53 0.012% * 0.0410% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 15.09 +/- 0.58 0.024% * 0.0106% (0.02 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.808, residual support = 3.88: QG2 VAL 75 - HN TRP 27 4.51 +/- 0.04 99.337% * 96.8613% (0.95 0.81 3.88) = 99.994% kept QG2 VAL 42 - HN TRP 27 13.20 +/- 0.48 0.163% * 2.5297% (1.00 0.02 0.02) = 0.004% QG2 VAL 75 - HN ALA 91 11.53 +/- 0.32 0.363% * 0.2963% (0.12 0.02 0.02) = 0.001% QG2 VAL 42 - HN ALA 91 13.53 +/- 0.26 0.137% * 0.3126% (0.12 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.609, support = 1.03, residual support = 5.64: QG1 VAL 83 - HE1 TRP 27 3.78 +/- 0.41 83.668% * 14.2609% (0.41 0.89 3.40) = 63.458% kept QD2 LEU 80 - HE1 TRP 27 5.75 +/- 0.47 8.443% * 56.3292% (0.99 1.46 9.40) = 25.294% kept QD1 LEU 73 - HE1 TRP 27 5.84 +/- 0.50 7.812% * 27.0663% (0.87 0.80 9.84) = 11.246% kept QD1 LEU 104 - HE1 TRP 27 14.56 +/- 0.76 0.033% * 0.6752% (0.87 0.02 0.02) = 0.001% QD1 LEU 63 - HE1 TRP 27 15.15 +/- 0.43 0.024% * 0.6752% (0.87 0.02 0.02) = 0.001% QD2 LEU 115 - HE1 TRP 27 19.90 +/- 0.43 0.005% * 0.7767% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 16.67 +/- 0.92 0.014% * 0.2164% (0.28 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.363, support = 1.49, residual support = 13.2: QD2 LEU 31 - HE1 TRP 27 3.98 +/- 0.22 84.453% * 67.8261% (0.31 1.60 13.67) = 91.969% kept QG2 VAL 43 - HE1 TRP 27 5.37 +/- 0.29 15.547% * 32.1739% (0.99 0.24 8.20) = 8.031% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 27.7: HB2 GLU- 25 - HN THR 26 2.76 +/- 0.17 97.627% * 98.9040% (0.90 5.31 27.74) = 99.998% kept HG3 GLU- 29 - HN THR 26 5.35 +/- 0.63 2.365% * 0.0822% (0.20 0.02 2.22) = 0.002% QG GLN 17 - HN THR 26 15.70 +/- 1.48 0.003% * 0.3324% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.76 +/- 0.40 0.003% * 0.1281% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.27 +/- 0.46 0.001% * 0.3015% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 20.96 +/- 0.20 0.001% * 0.2518% (0.61 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.02, 8.12, 116.43 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.26, residual support = 27.7: HB3 GLU- 25 - HN THR 26 3.24 +/- 0.23 99.024% * 95.5023% (0.57 5.26 27.74) = 99.995% kept HG3 GLN 30 - HN THR 26 7.62 +/- 0.18 0.644% * 0.5355% (0.84 0.02 4.71) = 0.004% HB2 GLN 30 - HN THR 26 9.19 +/- 0.12 0.207% * 0.3373% (0.53 0.02 4.71) = 0.001% HB ILE 19 - HN THR 26 10.25 +/- 0.24 0.109% * 0.1269% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 16.66 +/- 0.50 0.006% * 0.4900% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 16.64 +/- 0.22 0.006% * 0.4900% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 23.02 +/- 0.77 0.001% * 0.6397% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 22.24 +/- 0.89 0.001% * 0.3889% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 28.11 +/- 0.64 0.000% * 0.5355% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 23.75 +/- 0.71 0.001% * 0.1599% (0.25 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 25.23 +/- 0.47 0.000% * 0.1979% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 29.90 +/- 0.54 0.000% * 0.3373% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 24.72 +/- 0.36 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 27.07 +/- 0.59 0.000% * 0.1599% (0.25 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 27.9: QG2 THR 26 - HN THR 26 3.65 +/- 0.02 99.904% * 98.0837% (0.95 4.46 27.85) = 100.000% kept HB2 LYS+ 74 - HN THR 26 11.82 +/- 0.36 0.088% * 0.4611% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.91 +/- 0.55 0.004% * 0.2086% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 23.14 +/- 1.21 0.002% * 0.4173% (0.90 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.60 +/- 0.69 0.001% * 0.2086% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.82 +/- 1.08 0.001% * 0.3886% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 27.22 +/- 0.43 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 27.68 +/- 1.09 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1144 (1.32, 8.12, 116.43 ppm): 10 chemical-shift based assignments, quality = 0.579, support = 0.0192, residual support = 0.0192: HB2 LEU 31 - HN THR 26 9.15 +/- 0.12 40.516% * 11.0578% (0.69 0.02 0.02) = 47.026% kept HB3 LEU 80 - HN THR 26 8.87 +/- 0.28 48.987% * 8.4695% (0.53 0.02 0.02) = 43.549% kept QG2 THR 77 - HN THR 26 12.33 +/- 0.31 6.829% * 7.8357% (0.49 0.02 0.02) = 5.617% kept QB ALA 88 - HN THR 26 16.69 +/- 0.24 1.099% * 13.9639% (0.87 0.02 0.02) = 1.610% HB3 ASP- 44 - HN THR 26 15.81 +/- 0.55 1.557% * 4.9686% (0.31 0.02 0.02) = 0.812% HG2 LYS+ 38 - HN THR 26 19.56 +/- 0.24 0.425% * 16.0623% (1.00 0.02 0.02) = 0.716% HG2 LYS+ 99 - HN THR 26 21.31 +/- 0.71 0.259% * 15.5357% (0.97 0.02 0.02) = 0.423% HB2 LEU 63 - HN THR 26 21.77 +/- 0.68 0.227% * 6.6181% (0.41 0.02 0.02) = 0.158% HG2 LYS+ 111 - HN THR 26 27.32 +/- 0.79 0.058% * 12.3026% (0.76 0.02 0.02) = 0.075% QB ALA 124 - HN THR 26 28.80 +/- 0.85 0.043% * 3.1858% (0.20 0.02 0.02) = 0.014% Distance limit 4.80 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.62, residual support = 37.9: O HA VAL 24 - HN GLU- 25 3.58 +/- 0.01 99.994% * 99.4523% (0.92 5.62 37.88) = 100.000% kept HA LYS+ 38 - HN GLU- 25 19.78 +/- 0.28 0.004% * 0.1576% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 22.96 +/- 0.52 0.001% * 0.1576% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 26.17 +/- 0.47 0.001% * 0.2325% (0.61 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1146 (2.18, 8.78, 120.28 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 6.09, residual support = 126.4: O HB2 GLU- 25 - HN GLU- 25 2.67 +/- 0.47 99.401% * 98.5713% (0.61 6.09 126.36) = 99.999% kept HG3 GLU- 29 - HN GLU- 25 7.00 +/- 0.81 0.462% * 0.2394% (0.45 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLU- 25 8.71 +/- 0.31 0.133% * 0.0824% (0.15 0.02 0.02) = 0.000% QG GLN 17 - HN GLU- 25 18.05 +/- 1.43 0.002% * 0.2599% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.23 +/- 0.27 0.000% * 0.4789% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.28 +/- 0.51 0.001% * 0.2195% (0.41 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 21.02 +/- 0.59 0.001% * 0.1485% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.97, residual support = 126.4: O HB3 GLU- 25 - HN GLU- 25 2.58 +/- 0.65 99.884% * 96.0123% (0.57 5.97 126.36) = 100.000% kept HG3 GLN 30 - HN GLU- 25 9.93 +/- 0.17 0.064% * 0.4748% (0.84 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLU- 25 11.20 +/- 0.12 0.031% * 0.2991% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 12.65 +/- 0.23 0.015% * 0.1125% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.99 +/- 0.50 0.001% * 0.4344% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.22 +/- 0.23 0.001% * 0.4344% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 23.04 +/- 0.92 0.000% * 0.3448% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 25.51 +/- 0.74 0.000% * 0.5672% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 28.58 +/- 0.72 0.000% * 0.4748% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 24.29 +/- 0.76 0.000% * 0.1417% (0.25 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 25.27 +/- 0.61 0.000% * 0.1755% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 31.29 +/- 0.59 0.000% * 0.2991% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 27.92 +/- 0.65 0.000% * 0.1417% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 27.13 +/- 0.39 0.000% * 0.0877% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 6.34: QG2 THR 23 - HN GLU- 25 4.21 +/- 0.13 99.642% * 98.6274% (0.73 3.30 6.34) = 99.998% kept QG2 THR 77 - HN GLU- 25 12.19 +/- 0.41 0.174% * 0.5986% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.62 +/- 0.14 0.139% * 0.3094% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.89 +/- 0.35 0.035% * 0.2812% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 19.43 +/- 0.45 0.010% * 0.1835% (0.22 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.79, residual support = 37.9: QG2 VAL 24 - HN GLU- 25 3.56 +/- 0.13 99.996% * 99.2735% (0.97 4.79 37.88) = 100.000% kept QG1 VAL 107 - HN GLU- 25 20.46 +/- 0.50 0.003% * 0.1612% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HN GLU- 25 24.68 +/- 1.17 0.001% * 0.3727% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 29.63 +/- 0.88 0.000% * 0.1926% (0.45 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.38, residual support = 126.4: HG2 GLU- 25 - HN GLU- 25 3.82 +/- 0.27 99.941% * 99.4423% (0.97 5.38 126.36) = 100.000% kept HB3 TRP 87 - HN GLU- 25 13.63 +/- 0.45 0.053% * 0.1182% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 20.06 +/- 0.62 0.005% * 0.1865% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 31.67 +/- 0.60 0.000% * 0.1575% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 33.14 +/- 0.60 0.000% * 0.0955% (0.25 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.34, residual support = 65.6: O HA VAL 24 - HN VAL 24 2.77 +/- 0.05 99.999% * 99.2920% (0.92 4.34 65.63) = 100.000% kept HA LYS+ 38 - HN VAL 24 20.80 +/- 0.33 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 24 22.12 +/- 0.56 0.000% * 0.2037% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 26.32 +/- 0.50 0.000% * 0.3006% (0.61 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1152 (2.12, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.68, residual support = 65.6: O HB VAL 24 - HN VAL 24 2.48 +/- 0.14 99.769% * 98.7877% (0.95 4.68 65.63) = 100.000% kept HB3 GLU- 79 - HN VAL 24 7.50 +/- 0.94 0.221% * 0.0688% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 11.61 +/- 0.36 0.010% * 0.4000% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 23.52 +/- 0.63 0.000% * 0.4372% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 25.86 +/- 0.59 0.000% * 0.3064% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.44, residual support = 25.2: QG2 THR 23 - HN VAL 24 3.72 +/- 0.11 99.676% * 99.1635% (0.73 5.44 25.18) = 99.999% kept QG2 THR 77 - HN VAL 24 10.23 +/- 0.44 0.239% * 0.3648% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 24 13.29 +/- 0.16 0.048% * 0.1885% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.55 +/- 0.37 0.028% * 0.1714% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 18.00 +/- 0.46 0.008% * 0.1118% (0.22 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.09, residual support = 65.6: QG1 VAL 24 - HN VAL 24 2.05 +/- 0.16 96.915% * 98.7025% (0.90 4.09 65.63) = 99.997% kept QG2 VAL 24 - HN VAL 24 3.69 +/- 0.01 3.082% * 0.1065% (0.20 0.02 65.63) = 0.003% HB3 LEU 31 - HN VAL 24 12.19 +/- 0.21 0.002% * 0.1199% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 19.36 +/- 0.52 0.000% * 0.5336% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 29.49 +/- 1.03 0.000% * 0.4311% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 27.64 +/- 0.51 0.000% * 0.1065% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 3.16, residual support = 11.0: QD2 LEU 80 - HN VAL 24 2.85 +/- 0.25 92.676% * 96.6293% (0.76 3.16 10.95) = 99.989% kept QG1 VAL 83 - HN VAL 24 4.56 +/- 0.44 7.222% * 0.1233% (0.15 0.02 2.27) = 0.010% QD1 LEU 73 - HN VAL 24 9.51 +/- 0.63 0.078% * 0.7972% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 11.84 +/- 0.33 0.020% * 0.1081% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 18.58 +/- 0.58 0.001% * 0.7972% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 20.23 +/- 0.96 0.001% * 0.4846% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 20.40 +/- 0.82 0.001% * 0.4204% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 23.04 +/- 0.53 0.000% * 0.6398% (0.80 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.09, residual support = 23.4: HB2 HIS 22 - HN THR 23 4.50 +/- 0.04 99.985% * 99.6169% (0.99 5.09 23.36) = 100.000% kept HA LEU 63 - HN THR 23 22.07 +/- 0.35 0.007% * 0.3297% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 22.60 +/- 2.08 0.007% * 0.0534% (0.14 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.71, residual support = 23.4: HB3 HIS 22 - HN THR 23 3.80 +/- 0.11 99.990% * 99.7218% (0.76 5.71 23.36) = 100.000% kept HB2 PHE 95 - HN THR 23 18.42 +/- 0.52 0.008% * 0.0904% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 23.77 +/- 1.25 0.002% * 0.1878% (0.41 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.02, residual support = 4.39: HB3 CYS 21 - HN THR 23 3.40 +/- 0.64 100.000% *100.0000% (1.00 2.02 4.39) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.12, residual support = 14.3: QG2 THR 26 - HN THR 23 3.87 +/- 0.16 99.464% * 94.9538% (0.73 2.12 14.28) = 99.993% kept HB2 LYS+ 74 - HN THR 23 9.42 +/- 0.37 0.522% * 1.1696% (0.95 0.02 0.02) = 0.006% HB3 LEU 40 - HN THR 23 20.23 +/- 0.61 0.005% * 0.8978% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 21.42 +/- 1.22 0.004% * 0.7998% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 25.38 +/- 1.14 0.001% * 0.6018% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 26.11 +/- 0.42 0.001% * 0.6018% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.96 +/- 0.97 0.001% * 0.7000% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 23.55 +/- 0.60 0.002% * 0.2753% (0.22 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.79, residual support = 19.3: QG2 THR 23 - HN THR 23 3.39 +/- 0.22 99.780% * 97.7206% (0.41 4.79 19.27) = 99.998% kept QG2 THR 77 - HN THR 23 9.97 +/- 0.38 0.166% * 0.9574% (0.97 0.02 0.02) = 0.002% QB ALA 34 - HN THR 23 12.47 +/- 0.13 0.042% * 0.1531% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HN THR 23 15.93 +/- 0.28 0.010% * 0.6418% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.70 +/- 0.32 0.002% * 0.3062% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 22.25 +/- 0.61 0.001% * 0.2209% (0.22 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.262, support = 2.62, residual support = 8.11: QD2 LEU 80 - HN THR 23 3.14 +/- 0.33 75.636% * 45.3185% (0.20 3.02 8.11) = 74.247% kept QD1 LEU 80 - HN THR 23 3.94 +/- 0.78 23.977% * 49.5728% (0.45 1.46 8.11) = 25.746% kept QD1 LEU 73 - HN THR 23 8.30 +/- 0.58 0.300% * 0.7981% (0.53 0.02 0.02) = 0.005% QG2 VAL 41 - HN THR 23 10.76 +/- 0.17 0.056% * 0.9813% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 12.36 +/- 0.36 0.024% * 0.6801% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 18.28 +/- 0.95 0.002% * 1.5135% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 16.74 +/- 0.56 0.004% * 0.7981% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 21.26 +/- 0.45 0.001% * 0.3377% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.45, residual support = 33.3: O HB3 HIS 22 - HN HIS 22 2.61 +/- 0.08 100.000% * 99.5722% (0.98 3.45 33.34) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 22.84 +/- 1.30 0.000% * 0.4278% (0.73 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.263, support = 6.58, residual support = 164.2: HG3 ARG+ 54 - HN ARG+ 54 3.96 +/- 0.09 85.862% * 95.0488% (0.26 6.59 164.40) = 99.901% kept QB ALA 57 - HN ARG+ 54 5.76 +/- 0.20 9.199% * 0.7934% (0.72 0.02 0.02) = 0.089% QB ALA 57 - HN ASP- 62 6.45 +/- 0.11 4.627% * 0.1485% (0.14 0.02 0.02) = 0.008% HD2 LYS+ 74 - HN ARG+ 54 12.25 +/- 0.50 0.102% * 0.4654% (0.42 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN ARG+ 54 13.63 +/- 0.67 0.055% * 0.8313% (0.76 0.02 0.02) = 0.001% HB3 LEU 123 - HN ASP- 62 14.54 +/- 0.53 0.036% * 0.1904% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ASP- 62 13.07 +/- 0.73 0.070% * 0.0871% (0.08 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.51 +/- 1.16 0.009% * 0.1904% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.94 +/- 0.20 0.010% * 0.1555% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 25.02 +/- 0.87 0.001% * 1.0176% (0.93 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 15.41 +/- 0.83 0.026% * 0.0540% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 25.70 +/- 0.52 0.001% * 1.0176% (0.93 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1165 (3.08, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.34, residual support = 28.1: O HB2 CYS 21 - HN CYS 21 2.61 +/- 0.18 99.959% * 99.3895% (0.90 3.34 28.10) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.45 +/- 0.23 0.026% * 0.1162% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.88 +/- 0.63 0.013% * 0.0647% (0.10 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 20.70 +/- 0.71 0.000% * 0.2048% (0.31 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 16.35 +/- 0.25 0.002% * 0.0367% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 22.65 +/- 0.39 0.000% * 0.1881% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.28, residual support = 28.1: O HB3 CYS 21 - HN CYS 21 3.52 +/- 0.31 99.954% * 98.8953% (0.53 3.28 28.10) = 100.000% kept HG2 MET 96 - HN CYS 21 14.66 +/- 0.64 0.022% * 0.6947% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 14.72 +/- 0.62 0.022% * 0.2195% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 23.79 +/- 0.52 0.001% * 0.1904% (0.17 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.84, 7.93, 121.01 ppm): 26 chemical-shift based assignments, quality = 0.286, support = 0.0183, residual support = 0.187: HG LEU 123 - HN ILE 119 7.01 +/- 0.52 54.087% * 3.5886% (0.32 0.02 0.27) = 66.393% kept QB LYS+ 66 - HN ILE 119 8.60 +/- 0.37 16.071% * 2.1815% (0.19 0.02 0.02) = 11.992% kept HB3 ASP- 105 - HN ILE 119 8.33 +/- 0.40 19.578% * 1.1101% (0.10 0.02 0.02) = 7.434% kept HB VAL 41 - HN CYS 21 12.33 +/- 0.36 1.850% * 9.1141% (0.80 0.02 0.02) = 5.769% kept QB LYS+ 33 - HN CYS 21 11.46 +/- 0.30 2.864% * 2.5341% (0.22 0.02 0.02) = 2.483% HG2 PRO 93 - HN CYS 21 14.16 +/- 0.42 0.796% * 3.8825% (0.34 0.02 0.02) = 1.058% HG12 ILE 103 - HN CYS 21 17.60 +/- 0.64 0.218% * 10.5070% (0.92 0.02 0.02) = 0.784% HB3 PRO 52 - HN CYS 21 18.65 +/- 0.29 0.151% * 11.3569% (1.00 0.02 0.02) = 0.585% QB LYS+ 66 - HN CYS 21 17.29 +/- 0.23 0.239% * 6.9036% (0.61 0.02 0.02) = 0.564% HG2 PRO 93 - HN ILE 119 13.25 +/- 0.36 1.197% * 1.2268% (0.11 0.02 0.02) = 0.502% HG12 ILE 103 - HN ILE 119 15.86 +/- 0.65 0.412% * 3.3201% (0.29 0.02 0.02) = 0.468% HB3 PRO 52 - HN ILE 119 17.16 +/- 0.37 0.255% * 3.5886% (0.32 0.02 0.02) = 0.313% HG2 ARG+ 54 - HN CYS 21 17.89 +/- 0.64 0.197% * 3.8825% (0.34 0.02 0.02) = 0.261% HB ILE 103 - HN ILE 119 15.80 +/- 0.38 0.413% * 1.3499% (0.12 0.02 0.02) = 0.191% HB3 ASP- 105 - HN CYS 21 18.61 +/- 0.54 0.157% * 3.5131% (0.31 0.02 0.02) = 0.189% HB VAL 41 - HN ILE 119 18.04 +/- 0.70 0.190% * 2.8799% (0.25 0.02 0.02) = 0.187% HG3 PRO 68 - HN ILE 119 16.62 +/- 0.74 0.314% * 1.4786% (0.13 0.02 0.02) = 0.159% HG3 PRO 68 - HN CYS 21 20.05 +/- 0.41 0.099% * 4.6793% (0.41 0.02 0.02) = 0.158% HB ILE 103 - HN CYS 21 20.11 +/- 0.42 0.097% * 4.2718% (0.38 0.02 0.02) = 0.141% HB3 GLN 90 - HN CYS 21 18.98 +/- 0.32 0.136% * 1.9934% (0.18 0.02 0.02) = 0.093% QB LYS+ 102 - HN ILE 119 16.40 +/- 0.55 0.335% * 0.6299% (0.06 0.02 0.02) = 0.072% HG LEU 123 - HN CYS 21 26.55 +/- 0.57 0.018% * 11.3569% (1.00 0.02 0.02) = 0.071% QB LYS+ 102 - HN CYS 21 20.54 +/- 0.56 0.085% * 1.9934% (0.18 0.02 0.02) = 0.058% HG2 ARG+ 54 - HN ILE 119 20.03 +/- 0.24 0.099% * 1.2268% (0.11 0.02 0.02) = 0.042% HB3 GLN 90 - HN ILE 119 20.54 +/- 0.60 0.086% * 0.6299% (0.06 0.02 0.02) = 0.019% QB LYS+ 33 - HN ILE 119 22.17 +/- 0.60 0.054% * 0.8007% (0.07 0.02 0.02) = 0.015% Distance limit 3.82 A violated in 20 structures by 2.57 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.45, support = 6.25, residual support = 186.5: HG13 ILE 119 - HN ILE 119 2.76 +/- 0.55 75.755% * 42.8439% (0.31 7.29 256.04) = 71.334% kept QB ALA 20 - HN CYS 21 3.43 +/- 0.04 23.486% * 55.5307% (0.80 3.66 13.32) = 28.665% kept HG2 LYS+ 121 - HN ILE 119 7.37 +/- 0.20 0.242% * 0.0493% (0.13 0.02 1.24) = 0.000% QG2 VAL 107 - HN ILE 119 6.84 +/- 0.26 0.378% * 0.0267% (0.07 0.02 0.02) = 0.000% QG1 VAL 24 - HN CYS 21 8.86 +/- 0.46 0.082% * 0.1171% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.91 +/- 0.24 0.008% * 0.3661% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 10.17 +/- 1.26 0.044% * 0.0493% (0.13 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.63 +/- 0.29 0.004% * 0.0845% (0.22 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 20.67 +/- 0.38 0.000% * 0.3718% (0.98 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 19.22 +/- 0.30 0.001% * 0.0960% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 23.06 +/- 0.78 0.000% * 0.1560% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 24.44 +/- 0.57 0.000% * 0.1560% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 23.47 +/- 0.52 0.000% * 0.1157% (0.30 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 23.98 +/- 0.96 0.000% * 0.0370% (0.10 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1169 (0.76, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.541, support = 0.0186, residual support = 0.0186: QG2 VAL 18 - HN CYS 21 5.23 +/- 0.13 42.584% * 10.1476% (0.65 0.02 0.02) = 52.961% kept QG2 THR 46 - HN CYS 21 6.20 +/- 0.65 17.951% * 8.2529% (0.53 0.02 0.02) = 18.156% kept QD2 LEU 73 - HN CYS 21 6.26 +/- 0.17 14.631% * 8.8809% (0.57 0.02 0.02) = 15.925% kept QD1 ILE 19 - HN CYS 21 6.33 +/- 0.15 13.644% * 3.4923% (0.22 0.02 0.02) = 5.840% kept QG1 VAL 43 - HN CYS 21 8.75 +/- 0.35 2.014% * 13.6068% (0.87 0.02 0.02) = 3.358% QD1 ILE 56 - HN ILE 119 7.02 +/- 0.12 7.292% * 1.5299% (0.10 0.02 0.02) = 1.367% HG LEU 31 - HN CYS 21 10.03 +/- 0.38 0.885% * 11.3906% (0.73 0.02 0.02) = 1.235% QG1 VAL 41 - HN CYS 21 11.17 +/- 0.56 0.484% * 15.3758% (0.98 0.02 0.02) = 0.912% QG1 VAL 43 - HN ILE 119 13.66 +/- 0.44 0.136% * 4.2996% (0.27 0.02 0.02) = 0.072% QD1 ILE 56 - HN CYS 21 14.42 +/- 0.28 0.098% * 4.8416% (0.31 0.02 0.02) = 0.058% QG1 VAL 41 - HN ILE 119 15.18 +/- 0.33 0.072% * 4.8586% (0.31 0.02 0.02) = 0.043% QG2 VAL 18 - HN ILE 119 14.76 +/- 0.29 0.084% * 3.2065% (0.20 0.02 0.02) = 0.033% QD2 LEU 73 - HN ILE 119 15.53 +/- 0.41 0.063% * 2.8063% (0.18 0.02 0.02) = 0.022% QG2 THR 46 - HN ILE 119 16.93 +/- 0.39 0.037% * 2.6078% (0.17 0.02 0.02) = 0.012% HG LEU 31 - HN ILE 119 22.60 +/- 0.69 0.007% * 3.5993% (0.23 0.02 0.02) = 0.003% QD1 ILE 19 - HN ILE 119 18.94 +/- 0.45 0.019% * 1.1035% (0.07 0.02 0.02) = 0.003% Distance limit 4.71 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.0769, support = 4.0, residual support = 12.1: QD2 LEU 115 - HN ILE 119 3.33 +/- 0.15 79.147% * 25.0801% (0.07 4.31 13.31) = 90.552% kept QD2 LEU 80 - HN CYS 21 5.22 +/- 0.30 5.936% * 24.5798% (0.20 1.50 1.42) = 6.656% kept QD1 LEU 73 - HN CYS 21 6.68 +/- 0.33 1.276% * 42.9074% (0.53 0.98 0.02) = 2.498% QD2 LEU 63 - HN ILE 119 5.14 +/- 0.72 7.599% * 0.5221% (0.32 0.02 0.02) = 0.181% QD1 LEU 63 - HN ILE 119 5.46 +/- 0.42 4.485% * 0.2753% (0.17 0.02 0.02) = 0.056% QD1 LEU 80 - HN CYS 21 6.86 +/- 0.58 1.194% * 0.7425% (0.45 0.02 1.42) = 0.040% QG2 VAL 41 - HN CYS 21 8.87 +/- 0.27 0.225% * 1.0713% (0.65 0.02 0.02) = 0.011% QD2 LEU 98 - HN CYS 21 10.98 +/- 0.37 0.064% * 0.7425% (0.45 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 14.31 +/- 0.88 0.015% * 1.6524% (1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HN CYS 21 12.82 +/- 0.49 0.026% * 0.8713% (0.53 0.02 0.02) = 0.001% QG2 VAL 41 - HN ILE 119 15.30 +/- 0.50 0.009% * 0.3385% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 14.55 +/- 0.60 0.012% * 0.2346% (0.14 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 16.31 +/- 0.77 0.006% * 0.2753% (0.17 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 17.29 +/- 0.36 0.004% * 0.3687% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 22.39 +/- 0.54 0.001% * 0.2346% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.70 +/- 0.58 0.001% * 0.1036% (0.06 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1172 (8.16, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.278, support = 5.78, residual support = 35.7: HN THR 118 - HN ILE 119 2.47 +/- 0.05 97.313% * 95.8843% (0.28 5.78 35.75) = 99.981% kept HN GLN 116 - HN ILE 119 4.55 +/- 0.09 2.532% * 0.6280% (0.53 0.02 14.84) = 0.017% HN GLU- 114 - HN ILE 119 7.61 +/- 0.16 0.116% * 1.1291% (0.95 0.02 0.02) = 0.001% HN PHE 60 - HN ILE 119 9.49 +/- 0.29 0.031% * 0.1615% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 13.17 +/- 0.18 0.004% * 0.3568% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 16.91 +/- 0.49 0.001% * 1.1291% (0.95 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 15.45 +/- 0.29 0.002% * 0.0510% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.39 +/- 0.39 0.000% * 0.3568% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 22.56 +/- 0.37 0.000% * 0.1984% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 22.24 +/- 0.39 0.000% * 0.1049% (0.09 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1173 (7.23, 7.92, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.347, support = 2.66, residual support = 18.9: QE PHE 59 - HN ILE 119 3.64 +/- 0.31 87.363% * 41.0872% (0.22 3.00 20.45) = 83.950% kept HN HIS 122 - HN ILE 119 5.12 +/- 0.06 12.271% * 55.9062% (1.00 0.91 10.49) = 16.044% kept HN PHE 59 - HN ILE 119 9.43 +/- 0.18 0.306% * 0.6966% (0.57 0.02 20.45) = 0.005% HH2 TRP 87 - HN CYS 21 14.40 +/- 0.33 0.025% * 0.3879% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 19.90 +/- 0.53 0.004% * 1.2276% (1.00 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 14.78 +/- 0.57 0.023% * 0.0866% (0.07 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 17.93 +/- 0.32 0.007% * 0.2201% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 22.84 +/- 0.51 0.002% * 0.3879% (0.32 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.3: HN ALA 20 - HN CYS 21 4.33 +/- 0.04 99.995% * 99.7794% (0.95 2.86 13.32) = 100.000% kept HN ALA 20 - HN ILE 119 22.44 +/- 0.38 0.005% * 0.2206% (0.30 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 48.8: T HN ALA 120 - HN ILE 119 2.87 +/- 0.06 98.561% * 98.9537% (1.00 5.95 48.85) = 99.996% kept HE21 GLN 116 - HN ILE 119 6.54 +/- 1.13 1.354% * 0.2664% (0.80 0.02 14.84) = 0.004% HN ALA 57 - HN ILE 119 11.07 +/- 0.18 0.031% * 0.2416% (0.73 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.96 +/- 0.18 0.032% * 0.0830% (0.25 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 12.88 +/- 1.40 0.016% * 0.0184% (0.06 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 16.26 +/- 0.31 0.003% * 0.0764% (0.23 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 21.46 +/- 1.17 0.001% * 0.0583% (0.18 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 24.53 +/- 0.39 0.000% * 0.1051% (0.32 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 24.15 +/- 1.24 0.000% * 0.0842% (0.25 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 23.63 +/- 1.30 0.000% * 0.0659% (0.20 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 20.82 +/- 0.83 0.001% * 0.0208% (0.06 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 27.96 +/- 0.57 0.000% * 0.0262% (0.08 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.95, residual support = 35.8: HB THR 118 - HN ILE 119 2.90 +/- 0.09 99.969% * 98.2581% (0.98 5.95 35.75) = 100.000% kept HA ILE 89 - HN ILE 119 18.16 +/- 0.42 0.002% * 0.3020% (0.90 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 15.69 +/- 1.89 0.006% * 0.0773% (0.23 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 15.33 +/- 0.25 0.005% * 0.0954% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 13.85 +/- 0.52 0.009% * 0.0437% (0.13 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 15.88 +/- 0.53 0.004% * 0.0813% (0.24 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.93 +/- 0.46 0.003% * 0.0954% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 20.19 +/- 0.61 0.001% * 0.2574% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 23.22 +/- 0.81 0.000% * 0.3020% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 20.04 +/- 0.39 0.001% * 0.1043% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 23.52 +/- 1.15 0.000% * 0.2445% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 28.79 +/- 0.56 0.000% * 0.1384% (0.41 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.27, residual support = 256.0: HG12 ILE 119 - HN ILE 119 2.43 +/- 0.15 99.640% * 97.5563% (0.90 7.27 256.04) = 100.000% kept HB2 ASP- 44 - HN CYS 21 7.55 +/- 0.45 0.133% * 0.0848% (0.28 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.55 +/- 0.20 0.055% * 0.0912% (0.30 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 7.61 +/- 0.26 0.112% * 0.0405% (0.14 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 9.37 +/- 0.41 0.033% * 0.0497% (0.17 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 12.18 +/- 1.21 0.008% * 0.0873% (0.29 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 14.81 +/- 0.39 0.002% * 0.2888% (0.97 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 14.79 +/- 0.50 0.002% * 0.2683% (0.90 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 13.17 +/- 1.00 0.005% * 0.0757% (0.25 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 12.95 +/- 0.63 0.005% * 0.0389% (0.13 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.55 +/- 1.07 0.001% * 0.2396% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 19.85 +/- 0.97 0.000% * 0.2966% (0.99 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 16.93 +/- 0.36 0.001% * 0.0937% (0.31 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 18.58 +/- 0.75 0.001% * 0.1230% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 22.45 +/- 0.81 0.000% * 0.2762% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 21.72 +/- 0.63 0.000% * 0.0848% (0.28 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 19.93 +/- 2.40 0.001% * 0.0323% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 27.37 +/- 0.62 0.000% * 0.1574% (0.53 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 28.04 +/- 2.29 0.000% * 0.1021% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.49 +/- 0.42 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.52, residual support = 256.0: O HB ILE 119 - HN ILE 119 2.42 +/- 0.13 99.518% * 97.4755% (0.92 7.52 256.04) = 100.000% kept HG3 GLN 30 - HN CYS 21 6.26 +/- 0.19 0.355% * 0.0879% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.47 +/- 0.21 0.057% * 0.0819% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 10.05 +/- 0.31 0.020% * 0.1154% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.73 +/- 0.44 0.005% * 0.2039% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.60 +/- 0.15 0.015% * 0.0303% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 13.53 +/- 0.38 0.003% * 0.0958% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.01 +/- 0.22 0.012% * 0.0176% (0.06 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 12.23 +/- 0.38 0.006% * 0.0303% (0.11 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 17.31 +/- 0.63 0.001% * 0.2039% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 13.66 +/- 0.40 0.003% * 0.0303% (0.11 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 18.70 +/- 0.24 0.000% * 0.1816% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 21.42 +/- 0.37 0.000% * 0.2592% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.29 +/- 0.66 0.001% * 0.0958% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 21.92 +/- 0.47 0.000% * 0.2710% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 22.09 +/- 0.35 0.000% * 0.2783% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 19.38 +/- 0.43 0.000% * 0.0958% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.24 +/- 0.91 0.001% * 0.0644% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 19.70 +/- 0.56 0.000% * 0.0574% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 20.36 +/- 0.34 0.000% * 0.0644% (0.23 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 22.46 +/- 0.69 0.000% * 0.0856% (0.30 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 23.42 +/- 0.45 0.000% * 0.0819% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.02 +/- 0.46 0.000% * 0.0365% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 31.17 +/- 0.54 0.000% * 0.0556% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.12, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.962, support = 7.08, residual support = 248.6: HG13 ILE 119 - HN ILE 119 2.76 +/- 0.55 75.259% * 90.1931% (0.99 7.29 256.04) = 97.106% kept QB ALA 20 - HN CYS 21 3.43 +/- 0.04 23.126% * 8.7437% (0.19 3.66 13.32) = 2.893% QG1 VAL 107 - HN ILE 119 5.60 +/- 0.21 1.240% * 0.0494% (0.20 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 119 7.37 +/- 0.20 0.238% * 0.0622% (0.25 0.02 1.24) = 0.000% HD3 LYS+ 112 - HN ILE 119 10.17 +/- 1.26 0.043% * 0.1514% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN CYS 21 8.86 +/- 0.46 0.080% * 0.0384% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.91 +/- 0.24 0.008% * 0.0787% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 19.22 +/- 0.30 0.001% * 0.1514% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 23.47 +/- 0.52 0.000% * 0.2490% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.23 +/- 0.30 0.003% * 0.0156% (0.06 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 20.67 +/- 0.38 0.000% * 0.0782% (0.31 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 23.98 +/- 0.96 0.000% * 0.1215% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 23.06 +/- 0.78 0.000% * 0.0478% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 24.44 +/- 0.57 0.000% * 0.0197% (0.08 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 3 structures by 0.03 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.299, support = 0.0192, residual support = 5.08: HG3 LYS+ 74 - HN CYS 21 4.69 +/- 0.48 75.777% * 3.7747% (0.23 0.02 6.87) = 67.566% kept HB VAL 75 - HN CYS 21 6.11 +/- 0.32 18.582% * 3.9726% (0.24 0.02 2.51) = 17.437% kept QD1 LEU 67 - HN ILE 119 8.13 +/- 0.96 3.086% * 15.1858% (0.92 0.02 0.02) = 11.070% kept QD2 LEU 40 - HN ILE 119 11.30 +/- 0.42 0.404% * 15.5616% (0.95 0.02 0.02) = 1.484% QG2 ILE 103 - HN ILE 119 11.18 +/- 0.32 0.443% * 13.7407% (0.84 0.02 0.02) = 1.437% QD2 LEU 71 - HN CYS 21 9.65 +/- 0.29 1.042% * 1.2962% (0.08 0.02 0.02) = 0.319% QD2 LEU 40 - HN CYS 21 13.08 +/- 0.80 0.184% * 4.9173% (0.30 0.02 0.02) = 0.213% QD1 LEU 67 - HN CYS 21 13.44 +/- 0.69 0.172% * 4.7985% (0.29 0.02 0.02) = 0.195% QD1 ILE 103 - HN ILE 119 13.96 +/- 0.68 0.121% * 2.8810% (0.18 0.02 0.02) = 0.082% HG3 LYS+ 74 - HN ILE 119 18.96 +/- 0.79 0.020% * 11.9456% (0.73 0.02 0.02) = 0.057% QG2 ILE 103 - HN CYS 21 16.14 +/- 0.31 0.048% * 4.3419% (0.26 0.02 0.02) = 0.050% QD2 LEU 71 - HN ILE 119 16.57 +/- 0.39 0.040% * 4.1020% (0.25 0.02 0.02) = 0.038% HB VAL 75 - HN ILE 119 20.17 +/- 0.51 0.012% * 12.5720% (0.76 0.02 0.02) = 0.036% QD1 ILE 103 - HN CYS 21 15.25 +/- 0.51 0.070% * 0.9104% (0.06 0.02 0.02) = 0.015% Distance limit 3.73 A violated in 19 structures by 0.74 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.2, residual support = 35.8: QG2 THR 118 - HN ILE 119 3.69 +/- 0.04 99.984% * 99.8982% (0.57 6.20 35.75) = 100.000% kept QG2 THR 118 - HN CYS 21 15.88 +/- 0.35 0.016% * 0.1018% (0.18 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.46, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.812, support = 3.37, residual support = 43.5: QB ALA 120 - HN ILE 119 4.32 +/- 0.05 61.794% * 59.4602% (0.80 3.78 48.85) = 84.867% kept HB3 LEU 115 - HN ILE 119 5.31 +/- 0.33 18.995% * 18.3171% (0.95 0.98 13.31) = 8.037% kept HG LEU 115 - HN ILE 119 5.47 +/- 0.25 15.500% * 19.7944% (0.80 1.26 13.31) = 7.086% kept HG LEU 73 - HN CYS 21 7.80 +/- 0.67 2.120% * 0.0605% (0.15 0.02 0.02) = 0.003% HG LEU 67 - HN ILE 119 10.90 +/- 1.21 0.291% * 0.3898% (0.99 0.02 0.02) = 0.003% QG LYS+ 66 - HN ILE 119 8.75 +/- 0.39 0.927% * 0.1214% (0.31 0.02 0.02) = 0.003% HG LEU 40 - HN ILE 119 13.75 +/- 0.54 0.061% * 0.3720% (0.95 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 11.94 +/- 0.56 0.146% * 0.0689% (0.18 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 119 14.90 +/- 0.57 0.038% * 0.2227% (0.57 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.85 +/- 1.07 0.019% * 0.1176% (0.30 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 18.58 +/- 1.19 0.011% * 0.1914% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.80 +/- 1.58 0.008% * 0.2385% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 17.40 +/- 0.73 0.015% * 0.1232% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 17.05 +/- 0.73 0.017% * 0.0704% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.65 +/- 0.42 0.010% * 0.1176% (0.30 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.86 +/- 0.54 0.026% * 0.0218% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 20.79 +/- 1.16 0.005% * 0.0995% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.91 +/- 0.51 0.012% * 0.0384% (0.10 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 22.40 +/- 0.35 0.003% * 0.0995% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 23.76 +/- 0.96 0.002% * 0.0754% (0.19 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.76, residual support = 2.51: QG2 VAL 75 - HN CYS 21 3.96 +/- 0.35 99.106% * 98.2505% (1.00 1.76 2.51) = 99.995% kept QG2 VAL 42 - HN ILE 119 9.34 +/- 0.42 0.673% * 0.3352% (0.30 0.02 0.02) = 0.002% QG2 VAL 42 - HN CYS 21 11.37 +/- 0.60 0.206% * 1.0608% (0.95 0.02 0.02) = 0.002% QG2 VAL 75 - HN ILE 119 17.77 +/- 0.49 0.014% * 0.3536% (0.32 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.73, residual support = 15.2: O QB ALA 20 - HN ALA 20 2.18 +/- 0.07 99.998% * 98.1171% (0.84 3.73 15.23) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.21 +/- 0.27 0.001% * 0.5643% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.39 +/- 0.18 0.001% * 0.1942% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.51 +/- 0.37 0.000% * 0.2821% (0.45 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 20.70 +/- 0.43 0.000% * 0.2146% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.84 +/- 0.55 0.000% * 0.6278% (1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 25.4: QG2 ILE 19 - HN ALA 20 2.50 +/- 0.18 99.997% * 99.7547% (0.99 3.68 25.36) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.26 +/- 0.57 0.003% * 0.2453% (0.45 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1187 (2.00, 8.93, 131.32 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.63, residual support = 166.9: O HB ILE 19 - HN ILE 19 2.27 +/- 0.06 99.603% * 97.9163% (0.97 5.63 166.90) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.84 +/- 0.16 0.351% * 0.2618% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.59 +/- 0.41 0.037% * 0.2618% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.56 +/- 0.38 0.002% * 0.3329% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.10 +/- 0.92 0.005% * 0.1230% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.21 +/- 0.43 0.001% * 0.3234% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 17.06 +/- 0.72 0.001% * 0.3574% (0.99 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.24 +/- 0.63 0.001% * 0.0899% (0.25 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 17.61 +/- 0.39 0.000% * 0.1003% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 20.99 +/- 0.40 0.000% * 0.2333% (0.65 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1188 (1.43, 8.93, 131.32 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 5.95, residual support = 166.9: HG12 ILE 19 - HN ILE 19 3.31 +/- 0.19 88.402% * 96.6197% (0.73 5.95 166.90) = 99.980% kept HG LEU 73 - HN ILE 19 6.08 +/- 0.28 2.449% * 0.3582% (0.80 0.02 4.11) = 0.010% HB3 LYS+ 74 - HN ILE 19 4.94 +/- 0.24 8.654% * 0.0783% (0.18 0.02 5.43) = 0.008% QB ALA 61 - HN ILE 19 9.45 +/- 0.40 0.175% * 0.4317% (0.97 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 19 10.12 +/- 0.47 0.121% * 0.4474% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN ILE 19 12.71 +/- 0.62 0.031% * 0.3737% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 19 13.01 +/- 0.43 0.026% * 0.4232% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.79 +/- 0.79 0.057% * 0.0996% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 14.11 +/- 0.38 0.016% * 0.3582% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 12.60 +/- 1.08 0.038% * 0.1381% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.52 +/- 0.66 0.020% * 0.1381% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 15.99 +/- 0.54 0.007% * 0.1381% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 21.53 +/- 1.17 0.001% * 0.3073% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 18.71 +/- 0.86 0.003% * 0.0885% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.63, residual support = 166.9: HG13 ILE 19 - HN ILE 19 3.20 +/- 0.13 95.676% * 97.9034% (0.97 5.63 166.90) = 99.985% kept HG LEU 71 - HN ILE 19 6.88 +/- 1.22 2.272% * 0.3529% (0.98 0.02 0.02) = 0.009% HG2 LYS+ 74 - HN ILE 19 6.56 +/- 0.65 1.649% * 0.3569% (0.99 0.02 5.43) = 0.006% QG2 THR 39 - HN ILE 19 9.96 +/- 0.34 0.108% * 0.2473% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 19 8.81 +/- 0.12 0.223% * 0.0487% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.31 +/- 0.41 0.051% * 0.0898% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 16.46 +/- 1.18 0.006% * 0.3593% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 16.45 +/- 0.17 0.005% * 0.2473% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 15.75 +/- 0.20 0.007% * 0.1351% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 18.56 +/- 0.35 0.003% * 0.1480% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 21.01 +/- 0.47 0.001% * 0.1111% (0.31 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.72, residual support = 25.5: QG1 VAL 18 - HN ILE 19 3.02 +/- 0.08 94.236% * 96.2984% (0.34 4.72 25.47) = 99.948% kept QD1 LEU 71 - HN ILE 19 5.77 +/- 1.30 5.620% * 0.8213% (0.69 0.02 0.02) = 0.051% QG1 VAL 70 - HN ILE 19 9.42 +/- 0.63 0.136% * 0.5360% (0.45 0.02 0.02) = 0.001% HB3 LEU 104 - HN ILE 19 17.14 +/- 0.45 0.003% * 1.1539% (0.97 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 16.63 +/- 0.52 0.003% * 0.8213% (0.69 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 18.90 +/- 0.48 0.002% * 0.3690% (0.31 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1191 (0.75, 8.93, 131.32 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.18, residual support = 25.5: QG2 VAL 18 - HN ILE 19 2.79 +/- 0.05 76.514% * 98.3001% (0.97 5.18 25.47) = 99.961% kept QD2 LEU 73 - HN ILE 19 3.64 +/- 0.37 17.423% * 0.0875% (0.22 0.02 4.11) = 0.020% QD1 ILE 19 - HN ILE 19 4.30 +/- 0.07 5.751% * 0.2225% (0.57 0.02 166.90) = 0.017% QG1 VAL 43 - HN ILE 19 8.01 +/- 0.36 0.142% * 0.3895% (0.99 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 19 9.14 +/- 0.71 0.071% * 0.3524% (0.90 0.02 0.02) = 0.000% QG1 VAL 41 - HN ILE 19 9.06 +/- 0.53 0.070% * 0.3524% (0.90 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 19 10.57 +/- 0.35 0.026% * 0.1340% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.18 +/- 0.46 0.003% * 0.1616% (0.41 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.691, support = 4.23, residual support = 24.3: HG12 ILE 19 - HN ALA 20 4.46 +/- 0.58 53.502% * 88.7002% (0.73 4.42 25.36) = 93.607% kept HB3 LYS+ 74 - HN ALA 20 4.55 +/- 0.09 44.778% * 7.2220% (0.18 1.49 8.14) = 6.379% kept HG LEU 73 - HN ALA 20 8.74 +/- 0.68 1.114% * 0.4424% (0.80 0.02 0.02) = 0.010% QB ALA 61 - HN ALA 20 11.40 +/- 0.43 0.186% * 0.5332% (0.97 0.02 0.02) = 0.002% HG LEU 80 - HN ALA 20 11.54 +/- 0.72 0.172% * 0.4615% (0.84 0.02 0.02) = 0.002% HB3 LEU 67 - HN ALA 20 14.50 +/- 0.51 0.043% * 0.5525% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 20 12.73 +/- 0.70 0.106% * 0.1705% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 15.82 +/- 0.41 0.025% * 0.4424% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 16.48 +/- 0.51 0.020% * 0.5226% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.86 +/- 1.07 0.018% * 0.1705% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 16.19 +/- 0.93 0.024% * 0.1230% (0.22 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 19.52 +/- 0.47 0.007% * 0.1705% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 25.10 +/- 1.07 0.002% * 0.3795% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 23.12 +/- 0.80 0.003% * 0.1093% (0.20 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.174, support = 2.3, residual support = 6.83: HB3 LYS+ 74 - HN CYS 21 2.73 +/- 0.25 96.454% * 56.7374% (0.18 2.31 6.87) = 99.464% kept HB3 LEU 115 - HN ILE 119 5.31 +/- 0.33 2.027% * 13.4648% (0.10 0.98 13.31) = 0.496% HG LEU 80 - HN CYS 21 7.41 +/- 0.81 0.343% * 2.3421% (0.84 0.02 1.42) = 0.015% HG12 ILE 19 - HN CYS 21 7.50 +/- 0.14 0.252% * 2.0361% (0.73 0.02 0.02) = 0.009% HG LEU 73 - HN CYS 21 7.80 +/- 0.67 0.222% * 2.2453% (0.80 0.02 0.02) = 0.009% HB2 LEU 80 - HN CYS 21 8.54 +/- 0.75 0.159% * 0.8654% (0.31 0.02 1.42) = 0.003% QG LYS+ 66 - HN ILE 119 8.75 +/- 0.39 0.100% * 0.8381% (0.30 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN ILE 119 7.63 +/- 0.85 0.307% * 0.1753% (0.06 0.02 1.24) = 0.001% QB ALA 61 - HN CYS 21 12.56 +/- 0.46 0.012% * 2.7060% (0.97 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 119 10.74 +/- 0.24 0.029% * 0.7095% (0.25 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 119 11.21 +/- 0.19 0.023% * 0.8551% (0.30 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 11.94 +/- 0.56 0.015% * 0.8860% (0.32 0.02 0.02) = 0.000% QB ALA 110 - HN CYS 21 14.22 +/- 0.38 0.005% * 2.2453% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.86 +/- 0.54 0.003% * 2.8040% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 10.90 +/- 1.21 0.031% * 0.1973% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.91 +/- 0.51 0.001% * 2.6525% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 13.75 +/- 0.54 0.007% * 0.2735% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.85 +/- 1.07 0.002% * 0.8654% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 17.40 +/- 0.73 0.002% * 0.6243% (0.22 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.65 +/- 0.42 0.001% * 0.8654% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 18.58 +/- 1.19 0.001% * 0.7095% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.80 +/- 1.58 0.001% * 0.6086% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 23.76 +/- 0.96 0.000% * 1.9261% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.86 +/- 0.73 0.001% * 0.6434% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 22.52 +/- 0.63 0.000% * 0.5549% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 25.08 +/- 0.86 0.000% * 0.7401% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 19.76 +/- 0.36 0.001% * 0.1552% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 24.82 +/- 0.77 0.000% * 0.2735% (0.10 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.8: O QG GLN 17 - HE21 GLN 17 2.18 +/- 0.07 99.995% * 97.5028% (0.48 3.17 83.80) = 100.000% kept HB VAL 70 - HE21 GLN 17 12.28 +/- 0.55 0.003% * 0.5432% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.32 +/- 2.24 0.000% * 0.7171% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 18.04 +/- 2.55 0.001% * 0.2490% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.93 +/- 1.72 0.000% * 0.6503% (0.51 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 19.19 +/- 0.84 0.000% * 0.1994% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 28.98 +/- 1.03 0.000% * 0.1382% (0.11 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.67, residual support = 51.3: T HN VAL 18 - HN GLN 17 4.40 +/- 0.01 99.423% * 99.6675% (0.73 5.67 51.26) = 99.998% kept HN SER 13 - HN GLN 17 10.56 +/- 0.69 0.577% * 0.3325% (0.69 0.02 0.02) = 0.002% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.67, residual support = 51.3: T HN GLN 17 - HN VAL 18 4.40 +/- 0.01 99.844% * 99.2459% (0.89 5.67 51.26) = 99.999% kept HD21 ASN 69 - HN VAL 18 13.10 +/- 0.43 0.148% * 0.3783% (0.96 0.02 0.02) = 0.001% HN TRP 87 - HN VAL 18 21.00 +/- 0.26 0.009% * 0.3758% (0.96 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 2.31, residual support = 5.43: T HN LYS+ 74 - HN ILE 19 4.17 +/- 0.18 99.639% * 95.6648% (0.41 2.31 5.43) = 99.994% kept HN THR 46 - HN ILE 19 10.84 +/- 0.29 0.329% * 1.6822% (0.84 0.02 0.02) = 0.006% HN MET 92 - HN ILE 19 18.12 +/- 0.17 0.015% * 1.9436% (0.97 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 19.49 +/- 1.77 0.012% * 0.3107% (0.15 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 21.95 +/- 0.33 0.005% * 0.3986% (0.20 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 2.88, residual support = 2.86: HN THR 26 - HN VAL 24 4.46 +/- 0.05 89.902% * 99.4355% (0.87 2.88 2.86) = 99.982% kept HN LEU 80 - HN VAL 24 6.53 +/- 0.45 10.027% * 0.1577% (0.20 0.02 10.95) = 0.018% HN ALA 34 - HN VAL 24 15.04 +/- 0.14 0.062% * 0.1078% (0.14 0.02 0.02) = 0.000% HN CYSS 53 - HN VAL 24 20.69 +/- 0.59 0.009% * 0.2990% (0.38 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.38, residual support = 25.2: HN THR 23 - HN VAL 24 4.27 +/- 0.09 97.062% * 98.2424% (0.98 4.38 25.18) = 99.992% kept HE3 TRP 27 - HN VAL 24 8.39 +/- 0.12 1.702% * 0.3497% (0.76 0.02 23.79) = 0.006% HD2 HIS 22 - HN VAL 24 8.94 +/- 0.44 1.193% * 0.1019% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HN VAL 24 18.55 +/- 0.64 0.015% * 0.4535% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 17.32 +/- 0.52 0.022% * 0.1561% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 24.18 +/- 0.66 0.003% * 0.3822% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 24.31 +/- 0.38 0.003% * 0.3143% (0.69 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.75, residual support = 6.25: HE1 TRP 87 - HE1 TRP 27 2.38 +/- 0.37 100.000% *100.0000% (0.53 0.75 6.25) = 100.000% kept Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.93, residual support = 18.3: T HN ALA 34 - HN ASN 35 2.61 +/- 0.05 96.538% * 98.7818% (0.98 3.93 18.32) = 99.990% kept HN GLN 32 - HN ASN 35 4.54 +/- 0.06 3.461% * 0.2701% (0.53 0.02 7.26) = 0.010% T HN LEU 80 - HN ASN 35 19.18 +/- 0.38 0.001% * 0.4738% (0.92 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 19.26 +/- 0.40 0.001% * 0.1016% (0.20 0.02 0.02) = 0.000% HN CYSS 53 - HN ASN 35 27.09 +/- 0.24 0.000% * 0.3727% (0.73 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 19.1: T HN SER 37 - HN GLU- 36 2.56 +/- 0.07 99.998% * 98.8476% (0.98 3.97 19.08) = 100.000% kept HN CYS 21 - HN GLU- 36 17.17 +/- 0.16 0.001% * 0.2087% (0.41 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 21.10 +/- 0.31 0.000% * 0.5032% (0.99 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 26.02 +/- 0.45 0.000% * 0.4404% (0.87 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.76, residual support = 15.4: T HN LYS+ 38 - HN THR 39 2.80 +/- 0.03 99.942% * 99.4527% (1.00 4.76 15.40) = 100.000% kept HN LEU 31 - HN THR 39 9.73 +/- 0.18 0.058% * 0.1165% (0.28 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 20.72 +/- 0.32 0.001% * 0.1429% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 29.21 +/- 0.28 0.000% * 0.2878% (0.69 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 16.4: HN MET 96 - HN VAL 43 2.99 +/- 0.13 99.757% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.20 +/- 0.11 0.243% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 3.88, residual support = 6.54: HN LEU 73 - HN ASP- 44 3.56 +/- 0.23 97.217% * 98.1491% (0.38 3.88 6.54) = 99.985% kept HN VAL 42 - HN ASP- 44 6.49 +/- 0.15 2.737% * 0.5059% (0.38 0.02 0.02) = 0.015% HN LYS+ 106 - HN ASP- 44 12.89 +/- 0.22 0.046% * 1.3450% (1.00 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.27, residual support = 29.9: HN VAL 42 - HN VAL 43 4.45 +/- 0.08 56.616% * 72.2923% (0.38 6.11 36.02) = 77.924% kept HN LEU 73 - HN VAL 43 4.67 +/- 0.14 42.809% * 27.0785% (0.38 2.29 8.46) = 22.070% kept HN LYS+ 106 - HN VAL 43 9.59 +/- 0.22 0.575% * 0.6292% (1.00 0.02 0.02) = 0.007% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.89, support = 0.0196, residual support = 0.0196: HN ALA 84 - HN ASP- 44 10.51 +/- 0.27 48.057% * 23.7147% (1.00 0.02 0.02) = 54.696% kept HN LEU 63 - HN ASP- 44 11.59 +/- 0.37 26.999% * 15.3753% (0.65 0.02 0.02) = 19.923% kept HN LYS+ 111 - HN ASP- 44 13.03 +/- 0.35 13.338% * 23.7147% (1.00 0.02 0.02) = 15.180% kept HN ILE 56 - HN ASP- 44 13.75 +/- 0.25 9.572% * 18.1638% (0.76 0.02 0.02) = 8.344% kept HE21 GLN 32 - HN ASP- 44 17.97 +/- 0.87 2.034% * 19.0315% (0.80 0.02 0.02) = 1.858% Distance limit 4.44 A violated in 20 structures by 4.88 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.521, support = 0.0192, residual support = 0.457: QD PHE 60 - HN ASP- 44 6.70 +/- 0.21 83.454% * 13.9289% (0.41 0.02 0.63) = 71.288% kept QE PHE 59 - HN ASP- 44 9.20 +/- 0.42 12.845% * 31.2761% (0.92 0.02 0.02) = 24.638% kept HN LYS+ 66 - HN ASP- 44 13.53 +/- 0.38 1.254% * 30.3855% (0.90 0.02 0.02) = 2.338% HN PHE 59 - HN ASP- 44 13.78 +/- 0.33 1.112% * 19.1819% (0.57 0.02 0.02) = 1.309% HN LYS+ 81 - HN ASP- 44 13.42 +/- 0.28 1.334% * 5.2277% (0.15 0.02 0.02) = 0.428% Distance limit 4.77 A violated in 20 structures by 1.78 A, eliminated. Peak unassigned. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.65, support = 0.0198, residual support = 0.0198: HN GLN 17 - HN ASP- 62 11.11 +/- 0.26 81.298% * 29.1578% (0.63 0.02 0.02) = 77.903% kept HD21 ASN 69 - HN ASP- 62 14.48 +/- 0.97 17.740% * 36.0114% (0.77 0.02 0.02) = 20.995% kept HN TRP 87 - HN ASP- 62 23.34 +/- 0.43 0.962% * 34.8308% (0.75 0.02 0.02) = 1.101% Distance limit 3.59 A violated in 20 structures by 7.16 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 5.75, residual support = 41.8: T HN LEU 63 - HN ASP- 62 2.43 +/- 0.03 99.981% * 97.1186% (0.32 5.75 41.76) = 100.000% kept T HN ILE 56 - HN ASP- 62 10.66 +/- 0.10 0.014% * 0.4380% (0.42 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.07 +/- 0.36 0.004% * 0.7806% (0.75 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 22.65 +/- 0.47 0.000% * 0.7806% (0.75 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 27.86 +/- 0.74 0.000% * 0.8821% (0.84 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.91, support = 0.0197, residual support = 0.0197: HN PHE 45 - HN LEU 73 7.52 +/- 0.18 98.677% * 48.0011% (0.92 0.02 0.02) = 98.569% kept HN ALA 110 - HN LEU 73 15.58 +/- 0.58 1.323% * 51.9989% (1.00 0.02 0.02) = 1.431% Distance limit 4.19 A violated in 20 structures by 3.33 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.392, support = 3.93, residual support = 21.2: HN VAL 75 - HN ASP- 76 4.30 +/- 0.12 75.233% * 48.7677% (0.28 4.64 27.33) = 74.514% kept HN ASP- 78 - HN ASP- 76 5.20 +/- 0.16 24.759% * 50.6829% (0.73 1.85 3.27) = 25.485% kept HN LYS+ 112 - HN ASP- 76 20.58 +/- 0.25 0.006% * 0.3391% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 28.11 +/- 2.46 0.001% * 0.2103% (0.28 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.49, residual support = 27.3: T HN LYS+ 111 - HN LYS+ 112 4.28 +/- 0.07 95.939% * 98.8758% (0.87 5.49 27.26) = 99.991% kept HN ILE 56 - HN LYS+ 112 7.32 +/- 0.25 3.941% * 0.2019% (0.49 0.02 7.38) = 0.008% HN LEU 63 - HN LYS+ 112 13.18 +/- 0.34 0.113% * 0.1557% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 21.70 +/- 0.32 0.006% * 0.3599% (0.87 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.88 +/- 1.14 0.000% * 0.4067% (0.98 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.30, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 0.0195, residual support = 0.0195: QD PHE 60 - HN GLN 116 9.56 +/- 0.34 40.378% * 26.8436% (0.65 0.02 0.02) = 61.531% kept QD PHE 55 - HN GLN 116 9.08 +/- 0.78 55.197% * 11.5373% (0.28 0.02 0.02) = 36.151% kept HN LYS+ 66 - HN GLN 116 14.00 +/- 0.39 4.063% * 8.2119% (0.20 0.02 0.02) = 1.894% HE3 TRP 27 - HN GLN 116 21.98 +/- 0.48 0.269% * 14.1544% (0.34 0.02 0.02) = 0.216% HN LYS+ 81 - HN GLN 116 26.27 +/- 0.27 0.093% * 39.2529% (0.95 0.02 0.02) = 0.207% Distance limit 4.53 A violated in 20 structures by 3.70 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 4.94, residual support = 40.8: O HA ILE 119 - HN ALA 120 3.63 +/- 0.01 75.946% * 60.7870% (0.80 5.15 48.85) = 83.296% kept HA THR 118 - HN ALA 120 4.40 +/- 0.10 24.014% * 38.5522% (0.67 3.90 0.65) = 16.704% kept HD3 PRO 58 - HN ALA 120 13.50 +/- 0.12 0.029% * 0.0539% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 16.67 +/- 0.39 0.008% * 0.1119% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 23.78 +/- 0.41 0.001% * 0.1651% (0.56 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 24.20 +/- 0.35 0.001% * 0.1119% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 27.05 +/- 0.26 0.000% * 0.2180% (0.74 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 1.03, residual support = 5.07: HA SER 117 - HN ALA 120 3.75 +/- 0.06 99.900% * 96.4648% (0.92 1.03 5.07) = 99.999% kept HA ASP- 62 - HN ALA 120 12.42 +/- 0.48 0.078% * 0.9911% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 15.55 +/- 0.22 0.020% * 0.7745% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 29.28 +/- 0.50 0.000% * 1.4397% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 24.13 +/- 0.27 0.001% * 0.3299% (0.16 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.07, residual support = 112.1: O HG3 GLN 116 - HE21 GLN 116 2.95 +/- 0.42 99.997% * 99.1195% (0.69 4.07 112.10) = 100.000% kept HG3 MET 96 - HE21 GLN 116 19.11 +/- 1.28 0.002% * 0.1581% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 23.53 +/- 0.80 0.001% * 0.4306% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 33.35 +/- 2.06 0.000% * 0.2919% (0.41 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1219 (1.45, 7.41, 111.00 ppm): 13 chemical-shift based assignments, quality = 0.534, support = 3.81, residual support = 94.8: HG LEU 115 - HE21 GLN 116 4.32 +/- 0.91 81.085% * 25.2998% (0.41 3.61 94.81) = 76.862% kept HB3 LEU 115 - HE21 GLN 116 6.47 +/- 0.94 8.486% * 72.6035% (0.95 4.50 94.81) = 23.084% kept QB ALA 120 - HE21 GLN 116 7.78 +/- 1.18 8.687% * 0.1402% (0.41 0.02 0.02) = 0.046% QG LYS+ 66 - HE21 GLN 116 11.04 +/- 1.36 0.431% * 0.2343% (0.69 0.02 0.02) = 0.004% QB ALA 110 - HE21 GLN 116 9.38 +/- 0.90 0.808% * 0.0597% (0.18 0.02 0.02) = 0.002% QB ALA 61 - HE21 GLN 116 10.87 +/- 1.13 0.374% * 0.1163% (0.34 0.02 0.02) = 0.002% HG LEU 67 - HE21 GLN 116 15.49 +/- 1.91 0.060% * 0.2958% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HE21 GLN 116 16.27 +/- 1.50 0.039% * 0.1660% (0.49 0.02 0.02) = 0.000% HG LEU 40 - HE21 GLN 116 19.47 +/- 1.56 0.012% * 0.3226% (0.95 0.02 0.02) = 0.000% HG LEU 73 - HE21 GLN 116 22.51 +/- 1.68 0.005% * 0.2958% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 20.52 +/- 1.59 0.009% * 0.0759% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 25.83 +/- 1.69 0.002% * 0.3226% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 27.34 +/- 1.47 0.001% * 0.0675% (0.20 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 1 structures by 0.10 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 1.2, residual support = 0.733: QB GLU- 114 - HN SER 117 4.84 +/- 0.12 56.920% * 61.3050% (0.61 1.11 0.84) = 77.322% kept HB ILE 119 - HN SER 117 5.18 +/- 0.16 38.024% * 26.6762% (0.20 1.49 0.36) = 22.476% kept HB2 LYS+ 111 - HN SER 117 7.33 +/- 0.37 5.008% * 1.8110% (1.00 0.02 0.02) = 0.201% QB GLU- 15 - HN SER 117 21.63 +/- 0.61 0.007% * 1.8110% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HN SER 117 21.25 +/- 0.62 0.008% * 1.5161% (0.84 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 22.54 +/- 0.39 0.006% * 1.8110% (1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 20.10 +/- 0.50 0.011% * 0.8137% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.69 +/- 0.42 0.005% * 0.9549% (0.53 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 24.60 +/- 0.31 0.003% * 0.8137% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 24.14 +/- 0.49 0.004% * 0.4526% (0.25 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.02 +/- 0.33 0.004% * 0.3592% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.98 +/- 0.52 0.001% * 1.6755% (0.92 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 2.58, residual support = 2.86: HG LEU 115 - HN SER 117 5.14 +/- 0.72 47.800% * 36.4637% (0.84 2.69 2.45) = 56.315% kept HB3 LEU 115 - HN SER 117 5.97 +/- 0.15 18.135% * 47.8398% (0.92 3.19 2.45) = 28.032% kept QB ALA 120 - HN SER 117 5.34 +/- 0.08 33.610% * 14.4123% (0.84 1.06 5.07) = 15.651% kept HG LEU 67 - HN SER 117 14.73 +/- 1.16 0.084% * 0.3181% (0.98 0.02 0.02) = 0.001% QG LYS+ 66 - HN SER 117 12.20 +/- 0.34 0.235% * 0.0902% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 16.62 +/- 0.50 0.038% * 0.2996% (0.92 0.02 0.02) = 0.000% HB3 LEU 40 - HN SER 117 18.05 +/- 0.55 0.023% * 0.1969% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 15.70 +/- 0.57 0.054% * 0.0501% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.03 +/- 1.49 0.010% * 0.1838% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.95 +/- 1.21 0.010% * 0.1455% (0.45 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.53, residual support = 17.5: HB2 PHE 97 - HN LEU 104 3.32 +/- 0.31 94.746% * 98.3964% (1.00 3.53 17.45) = 99.982% kept QE LYS+ 106 - HN LEU 104 7.04 +/- 1.22 2.556% * 0.4267% (0.76 0.02 0.02) = 0.012% QE LYS+ 99 - HN LEU 104 6.45 +/- 0.72 2.662% * 0.2096% (0.38 0.02 18.57) = 0.006% HB3 TRP 27 - HN LEU 104 16.77 +/- 0.58 0.006% * 0.5534% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 104 16.24 +/- 1.09 0.008% * 0.3161% (0.57 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 13.90 +/- 0.58 0.021% * 0.0978% (0.18 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.83, 9.38, 128.74 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 5.65, residual support = 39.8: HG12 ILE 103 - HN LEU 104 4.11 +/- 0.44 81.947% * 98.0558% (0.97 5.65 39.81) = 99.958% kept QB LYS+ 102 - HN LEU 104 5.53 +/- 0.30 16.742% * 0.1751% (0.49 0.02 0.18) = 0.036% HB VAL 41 - HN LEU 104 9.25 +/- 0.94 1.073% * 0.3598% (1.00 0.02 0.02) = 0.005% QB LYS+ 66 - HN LEU 104 13.51 +/- 0.43 0.068% * 0.3403% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 104 12.51 +/- 0.27 0.113% * 0.1227% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 16.61 +/- 0.45 0.020% * 0.2750% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 17.45 +/- 0.26 0.015% * 0.2613% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 16.83 +/- 0.32 0.018% * 0.1350% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 22.02 +/- 0.41 0.004% * 0.2750% (0.76 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.01 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.606, support = 1.68, residual support = 29.5: QB LEU 98 - HN ILE 103 4.34 +/- 0.07 99.472% * 88.3349% (0.61 1.68 29.53) = 99.991% kept HD3 LYS+ 121 - HN ILE 103 11.09 +/- 0.71 0.389% * 1.5511% (0.90 0.02 0.02) = 0.007% QB ALA 110 - HN ILE 103 17.80 +/- 0.22 0.021% * 1.3849% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 16.08 +/- 0.57 0.040% * 0.7110% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 103 19.04 +/- 0.68 0.014% * 1.6953% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.00 +/- 0.35 0.010% * 1.5003% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 20.22 +/- 1.13 0.010% * 1.5003% (0.87 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 19.84 +/- 0.97 0.012% * 1.3218% (0.76 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.84 +/- 0.47 0.011% * 0.9792% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 18.67 +/- 1.11 0.017% * 0.4313% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 24.98 +/- 1.89 0.003% * 0.5900% (0.34 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.872, support = 5.43, residual support = 37.9: QD2 LEU 104 - HN ILE 103 4.50 +/- 0.44 47.143% * 81.7844% (1.00 5.76 39.81) = 81.556% kept QD1 LEU 98 - HN ILE 103 4.43 +/- 0.31 50.004% * 17.4330% (0.31 3.98 29.53) = 18.439% kept QG1 VAL 43 - HN ILE 103 8.24 +/- 0.24 1.231% * 0.0968% (0.34 0.02 0.02) = 0.003% QG1 VAL 41 - HN ILE 103 7.90 +/- 0.19 1.581% * 0.0562% (0.20 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 103 17.03 +/- 0.46 0.015% * 0.2739% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 17.17 +/- 0.31 0.015% * 0.1607% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.27 +/- 0.56 0.010% * 0.1950% (0.69 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 6.88, residual support = 220.1: QD1 LEU 104 - HN LEU 104 3.99 +/- 0.25 97.360% * 97.1240% (0.41 6.88 220.09) = 99.988% kept QD1 LEU 63 - HN LEU 104 9.29 +/- 0.33 0.649% * 0.6627% (0.97 0.02 0.02) = 0.005% QD1 LEU 73 - HN LEU 104 10.24 +/- 0.76 0.410% * 0.6627% (0.97 0.02 0.02) = 0.003% QD2 LEU 63 - HN LEU 104 9.88 +/- 0.89 0.514% * 0.4987% (0.73 0.02 0.02) = 0.003% QG2 VAL 41 - HN LEU 104 8.66 +/- 0.31 0.959% * 0.1359% (0.20 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 104 13.04 +/- 0.38 0.084% * 0.4717% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 15.97 +/- 0.62 0.025% * 0.4442% (0.65 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1227 (0.71, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.418, support = 4.92, residual support = 26.6: QD2 LEU 104 - HN ASP- 105 4.40 +/- 0.16 68.863% * 49.3355% (0.18 6.60 38.69) = 68.524% kept QD1 LEU 98 - HN ASP- 105 5.10 +/- 0.46 31.099% * 50.1814% (0.95 1.24 0.39) = 31.476% kept QG2 ILE 19 - HN ASP- 105 15.32 +/- 0.22 0.039% * 0.4831% (0.57 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.02, residual support = 131.0: HG3 LYS+ 106 - HN LYS+ 106 3.54 +/- 0.38 93.611% * 95.5363% (0.90 4.02 131.01) = 99.992% kept HD3 LYS+ 121 - HN LYS+ 106 6.37 +/- 1.17 5.363% * 0.0928% (0.18 0.02 0.02) = 0.006% QB LEU 98 - HN LYS+ 106 9.34 +/- 0.25 0.336% * 0.2177% (0.41 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 106 11.38 +/- 0.39 0.104% * 0.5285% (1.00 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 106 9.46 +/- 0.85 0.393% * 0.1179% (0.22 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN LYS+ 106 12.41 +/- 1.05 0.075% * 0.5250% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.30 +/- 0.44 0.024% * 0.5112% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 16.41 +/- 0.55 0.011% * 0.5285% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 13.93 +/- 0.25 0.029% * 0.1635% (0.31 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 14.51 +/- 0.16 0.023% * 0.1807% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 19.77 +/- 0.51 0.004% * 0.5285% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 15.06 +/- 0.75 0.019% * 0.0817% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 21.14 +/- 0.48 0.002% * 0.5192% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.55 +/- 0.28 0.005% * 0.1048% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 25.99 +/- 1.40 0.001% * 0.3638% (0.69 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.85, residual support = 19.9: QG1 VAL 107 - HN LYS+ 106 3.60 +/- 0.16 99.844% * 97.0491% (0.53 2.85 19.92) = 99.999% kept HG LEU 63 - HN LYS+ 106 11.45 +/- 0.53 0.101% * 0.9402% (0.73 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN LYS+ 106 14.42 +/- 0.91 0.028% * 0.3996% (0.31 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 106 18.26 +/- 0.66 0.006% * 1.1231% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 15.54 +/- 0.85 0.017% * 0.1998% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 19.48 +/- 1.11 0.004% * 0.2883% (0.22 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.5: QG1 VAL 108 - HN VAL 108 3.69 +/- 0.10 99.861% * 99.3900% (0.98 4.20 60.49) = 100.000% kept HB3 LEU 63 - HN VAL 108 13.02 +/- 0.35 0.053% * 0.2543% (0.53 0.02 0.02) = 0.000% QD1 LEU 40 - HN VAL 108 12.94 +/- 0.38 0.055% * 0.2352% (0.49 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 14.38 +/- 0.75 0.030% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.98, residual support = 7.94: QG2 ILE 89 - HN ALA 91 3.56 +/- 0.05 93.887% * 99.4070% (1.00 2.98 7.94) = 99.997% kept QG1 VAL 83 - HN TRP 27 5.72 +/- 0.37 5.952% * 0.0434% (0.07 0.02 3.40) = 0.003% QG1 VAL 83 - HN ALA 91 11.90 +/- 0.88 0.080% * 0.3513% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.96 +/- 0.27 0.066% * 0.0825% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 17.03 +/- 0.53 0.008% * 0.1030% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.48 +/- 0.81 0.007% * 0.0127% (0.02 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.32, residual support = 40.2: HG3 LYS+ 99 - HN GLU- 100 3.51 +/- 0.31 85.717% * 94.9768% (0.45 5.33 40.29) = 99.886% kept QB ALA 34 - HN GLU- 100 5.31 +/- 0.52 8.821% * 0.5776% (0.73 0.02 0.02) = 0.063% HG3 LYS+ 38 - HN GLU- 100 6.59 +/- 1.00 3.552% * 0.7884% (0.99 0.02 0.02) = 0.034% QG2 THR 39 - HN GLU- 100 6.70 +/- 0.36 1.814% * 0.7525% (0.95 0.02 0.02) = 0.017% HG LEU 71 - HN GLU- 100 11.66 +/- 0.75 0.072% * 0.2986% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 100 15.63 +/- 0.56 0.012% * 0.5146% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 19.09 +/- 0.22 0.004% * 0.7134% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 19.39 +/- 0.20 0.003% * 0.7525% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 19.41 +/- 0.80 0.003% * 0.3270% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 20.27 +/- 0.68 0.003% * 0.2986% (0.38 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 4.75: QB ALA 84 - HN LYS+ 81 4.24 +/- 0.03 99.697% * 70.7750% (0.57 0.75 4.75) = 99.991% kept HB3 LEU 73 - HN LYS+ 81 13.50 +/- 0.29 0.096% * 3.0773% (0.92 0.02 0.02) = 0.004% HB3 PRO 93 - HN LYS+ 81 13.96 +/- 0.33 0.079% * 2.0219% (0.61 0.02 0.02) = 0.002% HB VAL 42 - HN LYS+ 81 19.30 +/- 0.29 0.011% * 2.8917% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 81 15.41 +/- 0.38 0.043% * 0.7422% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 81 19.97 +/- 0.83 0.009% * 3.3336% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 81 17.50 +/- 0.60 0.021% * 1.4946% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 16.86 +/- 0.34 0.025% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 21.88 +/- 1.01 0.006% * 2.6693% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 25.36 +/- 1.04 0.002% * 3.1535% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 26.22 +/- 0.42 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 26.35 +/- 1.08 0.002% * 2.8917% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 26.23 +/- 1.88 0.002% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 22.72 +/- 0.56 0.004% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 30.75 +/- 0.66 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.9, residual support = 211.1: QD1 ILE 89 - HN ILE 89 3.55 +/- 0.05 95.886% * 99.3857% (0.92 5.91 211.11) = 99.984% kept QG2 VAL 83 - HN ILE 89 6.08 +/- 0.28 3.949% * 0.3638% (1.00 0.02 0.02) = 0.015% QD2 LEU 31 - HN ILE 89 10.30 +/- 0.36 0.165% * 0.2505% (0.69 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.368, support = 3.64, residual support = 8.54: QB ALA 88 - HN ILE 89 3.57 +/- 0.05 67.434% * 55.4812% (0.34 4.12 7.45) = 75.250% kept QB ALA 84 - HN ILE 89 4.04 +/- 0.11 32.116% * 38.3055% (0.45 2.16 11.85) = 24.744% kept HB3 LEU 80 - HN ILE 89 9.05 +/- 0.44 0.262% * 0.7740% (0.98 0.02 0.02) = 0.004% HG LEU 98 - HN ILE 89 11.38 +/- 0.48 0.066% * 0.4471% (0.57 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ILE 89 12.56 +/- 0.27 0.036% * 0.6596% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 11.94 +/- 0.21 0.048% * 0.3246% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 14.29 +/- 0.72 0.017% * 0.7740% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 14.78 +/- 0.35 0.013% * 0.7879% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 18.63 +/- 0.43 0.003% * 0.7290% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 19.68 +/- 0.20 0.002% * 0.6323% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 22.54 +/- 0.55 0.001% * 0.5424% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 25.26 +/- 0.74 0.001% * 0.5424% (0.69 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1236 (1.25, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.762, support = 3.41, residual support = 33.0: QB ALA 91 - HN GLN 90 3.88 +/- 0.09 80.341% * 61.1648% (0.84 3.04 33.11) = 87.570% kept HG12 ILE 89 - HN GLN 90 4.92 +/- 0.04 19.393% * 35.9651% (0.25 5.99 31.88) = 12.429% kept QG2 ILE 56 - HN GLN 90 12.00 +/- 0.31 0.093% * 0.1806% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLN 90 14.53 +/- 0.34 0.029% * 0.4443% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN GLN 90 11.59 +/- 0.67 0.119% * 0.0953% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 20.28 +/- 0.36 0.004% * 0.4020% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 21.41 +/- 0.42 0.003% * 0.4813% (1.00 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 16.83 +/- 0.22 0.012% * 0.1072% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 21.57 +/- 0.33 0.003% * 0.4553% (0.95 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 22.36 +/- 0.83 0.002% * 0.4317% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 26.63 +/- 0.78 0.001% * 0.2725% (0.57 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.56, residual support = 87.2: O HB2 GLN 90 - HN GLN 90 3.10 +/- 0.45 99.985% * 98.1952% (0.73 5.56 87.19) = 100.000% kept HB3 GLU- 79 - HN GLN 90 14.60 +/- 0.29 0.012% * 0.4769% (0.98 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLN 90 23.15 +/- 0.41 0.001% * 0.4363% (0.90 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 24.08 +/- 0.28 0.001% * 0.4855% (1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 23.25 +/- 0.53 0.001% * 0.2560% (0.53 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 22.86 +/- 0.27 0.001% * 0.0751% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 25.76 +/- 0.70 0.000% * 0.0751% (0.15 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.01, residual support = 28.7: QD2 LEU 73 - HN PHE 72 3.53 +/- 0.24 92.001% * 98.4174% (0.87 5.01 28.72) = 99.982% kept QG2 VAL 18 - HN PHE 72 5.69 +/- 0.13 5.366% * 0.1546% (0.34 0.02 2.25) = 0.009% QG1 VAL 41 - HN PHE 72 7.26 +/- 0.29 1.365% * 0.3463% (0.76 0.02 0.02) = 0.005% QG1 VAL 43 - HN PHE 72 7.59 +/- 0.33 1.027% * 0.2566% (0.57 0.02 0.02) = 0.003% HG LEU 31 - HN PHE 72 10.74 +/- 0.56 0.133% * 0.4373% (0.97 0.02 0.02) = 0.001% QD1 ILE 56 - HN PHE 72 13.08 +/- 0.32 0.037% * 0.2749% (0.61 0.02 0.02) = 0.000% QG2 THR 46 - HN PHE 72 11.86 +/- 0.73 0.071% * 0.1130% (0.25 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 38.9: QB ALA 64 - HN PHE 72 4.44 +/- 0.27 99.953% * 99.8593% (1.00 2.49 38.89) = 100.000% kept QB ALA 47 - HN PHE 72 16.03 +/- 0.22 0.047% * 0.1407% (0.18 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.31, residual support = 5.43: HB ILE 19 - HN LYS+ 74 3.80 +/- 0.22 99.348% * 95.4593% (0.71 2.31 5.43) = 99.996% kept HB2 GLN 17 - HN LYS+ 74 9.63 +/- 0.19 0.389% * 0.5022% (0.43 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LYS+ 74 12.40 +/- 0.35 0.090% * 0.6630% (0.57 0.02 0.02) = 0.001% QB GLU- 15 - HN LYS+ 74 11.96 +/- 0.48 0.105% * 0.5022% (0.43 0.02 0.02) = 0.001% QB GLU- 114 - HN LYS+ 74 16.73 +/- 0.67 0.015% * 0.8262% (0.71 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 74 17.40 +/- 0.36 0.011% * 0.8116% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.06 +/- 0.78 0.019% * 0.2065% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 17.52 +/- 0.58 0.011% * 0.2825% (0.24 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 18.97 +/- 0.38 0.007% * 0.3108% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.30 +/- 0.43 0.005% * 0.4356% (0.37 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.372, support = 5.64, residual support = 46.1: QD1 LEU 73 - HN LYS+ 74 4.71 +/- 0.14 79.713% * 97.2311% (0.37 5.64 46.15) = 99.857% kept QD2 LEU 80 - HN LYS+ 74 6.21 +/- 0.37 16.450% * 0.5874% (0.64 0.02 0.02) = 0.124% QG1 VAL 83 - HN LYS+ 74 8.91 +/- 0.61 1.986% * 0.5005% (0.54 0.02 0.02) = 0.013% QD1 LEU 63 - HN LYS+ 74 10.66 +/- 0.47 0.624% * 0.3446% (0.37 0.02 0.02) = 0.003% QG2 ILE 89 - HN LYS+ 74 9.69 +/- 0.20 1.060% * 0.1147% (0.12 0.02 0.02) = 0.002% QD1 LEU 104 - HN LYS+ 74 14.48 +/- 0.72 0.103% * 0.6535% (0.71 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 15.49 +/- 0.36 0.064% * 0.5681% (0.61 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 2 structures by 0.03 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.6, residual support = 28.3: QG2 THR 77 - HN ASP- 78 3.95 +/- 0.11 81.894% * 91.9947% (0.34 4.60 28.33) = 99.920% kept HB3 LEU 80 - HN ASP- 78 6.57 +/- 0.39 4.228% * 0.8056% (0.69 0.02 0.02) = 0.045% QB ALA 84 - HN ASP- 78 5.35 +/- 0.13 13.650% * 0.1810% (0.15 0.02 0.02) = 0.033% QB ALA 88 - HN ASP- 78 12.53 +/- 0.22 0.082% * 0.8517% (0.73 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 78 12.04 +/- 0.47 0.106% * 0.5258% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN ASP- 78 17.43 +/- 0.47 0.011% * 1.0519% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 78 17.97 +/- 0.23 0.009% * 0.9797% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 19.03 +/- 0.50 0.007% * 0.6640% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 17.68 +/- 0.35 0.010% * 0.2611% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 25.72 +/- 0.29 0.001% * 1.1729% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 27.80 +/- 0.43 0.001% * 1.1496% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 28.59 +/- 0.53 0.001% * 0.3620% (0.31 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 0.75: QB ALA 47 - HN ASP- 78 4.35 +/- 0.17 99.860% * 94.7883% (0.92 0.75 0.75) = 99.996% kept QG1 VAL 42 - HN ASP- 78 13.25 +/- 0.20 0.129% * 2.6840% (0.98 0.02 0.02) = 0.004% HG2 LYS+ 112 - HN ASP- 78 20.20 +/- 0.77 0.010% * 2.5277% (0.92 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.618, support = 4.26, residual support = 23.4: HB THR 77 - HN ASP- 78 4.15 +/- 0.16 74.040% * 37.3594% (0.45 4.60 28.33) = 64.192% kept HA GLU- 79 - HN ASP- 78 4.97 +/- 0.03 25.329% * 60.9135% (0.92 3.64 14.71) = 35.805% kept HA1 GLY 51 - HN ASP- 78 11.87 +/- 0.19 0.136% * 0.3616% (1.00 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 78 10.60 +/- 0.20 0.267% * 0.1625% (0.45 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.21 +/- 0.10 0.192% * 0.1360% (0.38 0.02 0.02) = 0.001% HA ALA 57 - HN ASP- 78 15.44 +/- 0.51 0.029% * 0.3250% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 21.25 +/- 0.25 0.004% * 0.2052% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 25.74 +/- 0.17 0.001% * 0.3497% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.29 +/- 0.30 0.001% * 0.0635% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 32.24 +/- 2.22 0.000% * 0.1236% (0.34 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.83, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 37.2: O HA ASP- 78 - HN ASP- 78 2.83 +/- 0.01 99.524% * 99.1977% (1.00 4.57 37.24) = 99.999% kept HA LEU 80 - HN ASP- 78 7.07 +/- 0.08 0.413% * 0.2111% (0.49 0.02 0.02) = 0.001% HA THR 23 - HN ASP- 78 10.20 +/- 0.61 0.050% * 0.3763% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.80 +/- 0.65 0.012% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.18 +/- 0.21 0.000% * 0.0669% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1248 (3.69, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 8.05, residual support = 228.2: O HA ILE 119 - HN ILE 119 2.75 +/- 0.02 73.434% * 58.7718% (1.00 8.34 256.04) = 87.356% kept O HA THR 118 - HN ILE 119 3.57 +/- 0.02 15.375% * 40.6237% (0.97 5.98 35.75) = 12.642% kept HA VAL 75 - HN CYS 21 3.83 +/- 0.30 11.170% * 0.0078% (0.06 0.02 2.51) = 0.002% HA ALA 84 - HN CYS 21 11.59 +/- 0.31 0.013% * 0.0399% (0.28 0.02 0.02) = 0.000% HA2 GLY 109 - HN ILE 119 14.03 +/- 0.34 0.004% * 0.1023% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 17.70 +/- 0.33 0.001% * 0.0441% (0.31 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 21.26 +/- 0.35 0.000% * 0.1263% (0.90 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 17.99 +/- 0.42 0.001% * 0.0323% (0.23 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 24.26 +/- 0.25 0.000% * 0.1396% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 21.28 +/- 0.40 0.000% * 0.0445% (0.32 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 22.14 +/- 0.42 0.000% * 0.0430% (0.30 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 21.60 +/- 0.32 0.000% * 0.0247% (0.18 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.24, residual support = 29.6: HB2 CYSS 53 - HN ARG+ 54 3.39 +/- 0.36 82.512% * 98.0438% (0.72 5.24 29.61) = 99.970% kept HD3 PRO 52 - HN ARG+ 54 4.78 +/- 0.45 15.986% * 0.1361% (0.26 0.02 0.02) = 0.027% HD2 PRO 58 - HN ARG+ 54 8.24 +/- 0.34 0.424% * 0.4520% (0.87 0.02 0.02) = 0.002% HD2 PRO 58 - HN ASP- 62 7.11 +/- 0.11 1.045% * 0.0846% (0.16 0.02 0.02) = 0.001% HB2 CYSS 53 - HN ASP- 62 13.39 +/- 0.34 0.022% * 0.0700% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 22.13 +/- 0.29 0.001% * 0.4247% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 17.24 +/- 0.65 0.006% * 0.0255% (0.05 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 25.25 +/- 0.33 0.001% * 0.1670% (0.32 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 30.63 +/- 0.28 0.000% * 0.4090% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 20.04 +/- 0.37 0.002% * 0.0313% (0.06 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 23.47 +/- 0.44 0.001% * 0.0765% (0.15 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 24.63 +/- 0.56 0.001% * 0.0795% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 0.0186, residual support = 0.0186: QG2 VAL 18 - HN ALA 61 7.20 +/- 0.23 81.492% * 17.9827% (0.95 0.02 0.02) = 85.915% kept QG2 THR 46 - HN ALA 61 10.84 +/- 0.45 7.309% * 16.4898% (0.87 0.02 0.02) = 7.066% kept QG1 VAL 43 - HN ALA 61 12.71 +/- 0.45 2.773% * 18.9678% (1.00 0.02 0.02) = 3.083% QD1 ILE 19 - HN ALA 61 13.22 +/- 0.30 2.143% * 10.0016% (0.53 0.02 0.02) = 1.256% QD2 LEU 73 - HN ALA 61 11.70 +/- 0.32 4.463% * 4.7402% (0.25 0.02 0.02) = 1.240% QG1 VAL 41 - HN ALA 61 14.82 +/- 0.57 1.109% * 17.5485% (0.92 0.02 0.02) = 1.141% QD2 LEU 104 - HN ALA 61 16.80 +/- 0.53 0.517% * 7.1347% (0.38 0.02 0.02) = 0.216% HG LEU 31 - HN ALA 61 19.74 +/- 0.53 0.196% * 7.1347% (0.38 0.02 0.02) = 0.082% Distance limit 4.88 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.38, residual support = 45.9: QB GLU- 36 - HN ASN 35 4.38 +/- 0.14 94.634% * 98.1739% (0.92 4.38 45.90) = 99.986% kept HB3 GLU- 29 - HN ASN 35 9.09 +/- 0.22 1.208% * 0.4814% (0.99 0.02 0.02) = 0.006% HB2 LYS+ 38 - HN ASN 35 7.59 +/- 0.15 3.573% * 0.1350% (0.28 0.02 0.02) = 0.005% HG3 GLU- 29 - HN ASN 35 10.34 +/- 0.45 0.574% * 0.3527% (0.73 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ASN 35 20.88 +/- 0.91 0.009% * 0.4213% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 24.80 +/- 0.75 0.003% * 0.4356% (0.90 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 47.2: O QB MET 11 - HN MET 11 2.83 +/- 0.38 99.861% * 95.9228% (0.69 3.00 47.25) = 100.000% kept QG GLU- 14 - HN MET 11 10.24 +/- 1.31 0.103% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 11.90 +/- 1.32 0.029% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 19.69 +/- 3.95 0.006% * 0.8075% (0.87 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 26.11 +/- 4.08 0.000% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 30.49 +/- 2.79 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 32.81 +/- 1.65 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 25.67 +/- 1.78 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 34.44 +/- 2.61 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 37.69 +/- 2.52 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 47.2: HG2 MET 11 - HN MET 11 3.63 +/- 0.75 99.638% * 97.3782% (0.92 3.31 47.25) = 99.998% kept HB2 GLU- 14 - HN MET 11 10.85 +/- 1.35 0.308% * 0.6025% (0.95 0.02 0.02) = 0.002% HB2 PRO 68 - HN MET 11 15.95 +/- 2.41 0.044% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 19.29 +/- 3.37 0.009% * 0.1771% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 31.41 +/- 3.32 0.001% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 35.97 +/- 2.50 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 29.04 +/- 3.25 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 31.02 +/- 2.26 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 47.2: HG3 MET 11 - HN MET 11 3.14 +/- 0.57 99.882% * 98.0255% (0.92 3.31 47.25) = 99.999% kept HB3 GLU- 14 - HN MET 11 11.14 +/- 1.65 0.112% * 0.4900% (0.76 0.02 0.02) = 0.001% HB3 GLN 30 - HN MET 11 21.16 +/- 2.55 0.003% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 22.69 +/- 2.88 0.002% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 22.62 +/- 1.56 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 29.75 +/- 3.45 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 30.24 +/- 1.71 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 35.03 +/- 2.31 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.901, support = 0.0185, residual support = 0.0185: HG2 LYS+ 33 - HN MET 11 17.39 +/- 2.78 78.362% * 22.9200% (1.00 0.02 0.02) = 87.430% kept HD3 LYS+ 74 - HN MET 11 26.43 +/- 2.30 8.585% * 12.0587% (0.53 0.02 0.02) = 5.040% kept QG LYS+ 81 - HN MET 11 31.62 +/- 2.41 2.378% * 19.1444% (0.84 0.02 0.02) = 2.216% HG LEU 104 - HN MET 11 28.03 +/- 1.65 4.860% * 8.6021% (0.38 0.02 0.02) = 2.035% HG2 LYS+ 106 - HN MET 11 33.88 +/- 1.41 1.646% * 17.5161% (0.76 0.02 0.02) = 1.403% HB3 LYS+ 121 - HN MET 11 30.99 +/- 1.82 3.118% * 8.6021% (0.38 0.02 0.02) = 1.305% HB3 LYS+ 111 - HN MET 11 37.34 +/- 2.29 1.052% * 11.1564% (0.49 0.02 0.02) = 0.571% Distance limit 4.58 A violated in 20 structures by 12.43 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.59, residual support = 12.1: HG2 MET 11 - HN ALA 12 3.78 +/- 0.56 97.915% * 97.8403% (0.72 3.59 12.14) = 99.988% kept HB2 GLU- 14 - HN ALA 12 8.25 +/- 1.33 2.004% * 0.5445% (0.72 0.02 0.02) = 0.011% HB2 PRO 68 - HN ALA 12 13.55 +/- 2.21 0.080% * 0.1517% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 29.17 +/- 2.52 0.001% * 0.5349% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 28.60 +/- 1.78 0.001% * 0.2243% (0.30 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 33.62 +/- 1.88 0.000% * 0.5349% (0.71 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 34.23 +/- 2.28 0.000% * 0.0956% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 35.79 +/- 1.57 0.000% * 0.0739% (0.10 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.3, residual support = 12.3: O QB ALA 12 - HN ALA 12 2.64 +/- 0.29 99.987% * 93.3849% (0.68 2.30 12.32) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 15.14 +/- 2.74 0.007% * 0.8119% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 17.28 +/- 2.35 0.003% * 0.7697% (0.65 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 20.03 +/- 1.97 0.001% * 0.7169% (0.60 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 20.47 +/- 1.43 0.001% * 0.7697% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 20.76 +/- 1.98 0.001% * 0.3848% (0.32 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 22.69 +/- 1.77 0.000% * 0.6232% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 31.27 +/- 2.41 0.000% * 0.6873% (0.58 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 27.91 +/- 2.54 0.000% * 0.2386% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 30.90 +/- 1.34 0.000% * 0.5206% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 29.46 +/- 1.99 0.000% * 0.3529% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 35.56 +/- 2.18 0.000% * 0.6232% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 28.85 +/- 1.82 0.000% * 0.1162% (0.10 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.39, 8.24, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.946, support = 1.76, residual support = 5.15: QB ALA 12 - HN SER 13 2.94 +/- 0.58 99.923% * 91.5358% (0.95 1.76 5.15) = 99.999% kept HG3 LYS+ 33 - HN SER 13 13.18 +/- 2.40 0.051% * 1.0389% (0.95 0.02 0.02) = 0.001% HG3 LYS+ 65 - HN SER 13 15.20 +/- 1.15 0.009% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 17.54 +/- 1.66 0.005% * 0.9173% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 17.99 +/- 1.07 0.004% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 18.25 +/- 1.40 0.004% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 20.72 +/- 1.64 0.002% * 0.7975% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 29.40 +/- 1.99 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 25.67 +/- 1.95 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 28.60 +/- 1.07 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 27.35 +/- 1.67 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 33.29 +/- 1.04 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 26.36 +/- 1.11 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.47, residual support = 6.66: QB SER 13 - HN GLU- 14 3.15 +/- 0.62 99.878% * 95.5819% (0.45 2.47 6.66) = 99.999% kept HB3 SER 37 - HN GLU- 14 12.35 +/- 1.62 0.058% * 0.9984% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 12.05 +/- 1.37 0.062% * 0.8210% (0.48 0.02 0.02) = 0.001% HB THR 118 - HN GLU- 14 24.35 +/- 0.54 0.001% * 1.1926% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 27.45 +/- 1.33 0.000% * 0.9984% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 27.20 +/- 2.04 0.000% * 0.4077% (0.24 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1260 (2.26, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.522, support = 3.74, residual support = 41.0: QG GLU- 14 - HN GLU- 14 3.66 +/- 0.56 76.862% * 71.7590% (0.53 3.94 45.03) = 90.845% kept QG GLU- 15 - HN GLU- 14 5.01 +/- 0.86 21.579% * 25.7488% (0.42 1.78 0.96) = 9.152% kept QB MET 11 - HN GLU- 14 7.82 +/- 1.20 1.472% * 0.0943% (0.14 0.02 0.02) = 0.002% HB3 PHE 72 - HN GLU- 14 12.95 +/- 1.01 0.047% * 0.3981% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 14.05 +/- 2.32 0.029% * 0.3461% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 17.36 +/- 1.26 0.008% * 0.3461% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 24.82 +/- 0.95 0.001% * 0.4724% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 26.43 +/- 1.39 0.001% * 0.2891% (0.42 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 28.89 +/- 1.23 0.000% * 0.4274% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 24.05 +/- 0.64 0.001% * 0.1188% (0.17 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.76, residual support = 45.0: O HB2 GLU- 14 - HN GLU- 14 3.01 +/- 0.58 99.288% * 97.9327% (0.70 3.76 45.03) = 99.997% kept HG2 MET 11 - HN GLU- 14 8.93 +/- 1.56 0.514% * 0.5220% (0.70 0.02 0.02) = 0.003% HB2 PRO 68 - HN GLU- 14 9.85 +/- 1.50 0.196% * 0.1451% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 24.49 +/- 0.98 0.001% * 0.5117% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 22.93 +/- 1.12 0.001% * 0.2146% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 28.09 +/- 1.22 0.000% * 0.5117% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 29.28 +/- 1.15 0.000% * 0.0914% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 30.12 +/- 0.85 0.000% * 0.0706% (0.09 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 3.76, residual support = 45.0: O HB3 GLU- 14 - HN GLU- 14 3.02 +/- 0.39 99.434% * 98.4178% (0.62 3.76 45.03) = 99.998% kept HG3 MET 11 - HN GLU- 14 8.87 +/- 1.39 0.557% * 0.4238% (0.51 0.02 0.02) = 0.002% HB2 LEU 40 - HN GLU- 14 15.64 +/- 1.19 0.007% * 0.4461% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 22.11 +/- 1.12 0.001% * 0.5824% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 29.12 +/- 1.26 0.000% * 0.1299% (0.16 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.63, residual support = 83.8: QG GLN 17 - HN GLN 17 3.00 +/- 0.60 99.234% * 98.8411% (1.00 5.63 83.80) = 99.997% kept HB VAL 70 - HN GLN 17 7.50 +/- 0.36 0.746% * 0.3448% (0.98 0.02 0.02) = 0.003% HB2 MET 96 - HN GLN 17 15.60 +/- 0.25 0.008% * 0.2276% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.62 +/- 0.50 0.002% * 0.3487% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.71 +/- 0.48 0.004% * 0.0978% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 18.29 +/- 1.01 0.003% * 0.0783% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 18.32 +/- 0.93 0.003% * 0.0616% (0.18 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.73, residual support = 69.2: O HB2 GLN 17 - HN GLN 17 3.82 +/- 0.08 61.455% * 70.5382% (0.92 5.30 83.80) = 82.412% kept QB GLU- 15 - HN GLN 17 4.25 +/- 0.24 33.000% * 28.0050% (0.92 2.10 0.70) = 17.569% kept HB3 PRO 68 - HN GLN 17 6.46 +/- 1.08 3.504% * 0.1634% (0.57 0.02 0.02) = 0.011% HB ILE 19 - HN GLN 17 7.33 +/- 0.17 1.238% * 0.2311% (0.80 0.02 0.02) = 0.005% HG2 PRO 68 - HN GLN 17 8.26 +/- 0.61 0.636% * 0.2095% (0.73 0.02 0.02) = 0.003% HG3 GLN 30 - HN GLN 17 10.32 +/- 0.24 0.159% * 0.0642% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 18.90 +/- 0.75 0.004% * 0.2503% (0.87 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 20.13 +/- 0.58 0.003% * 0.2879% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 23.43 +/- 0.43 0.001% * 0.2503% (0.87 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.3, residual support = 83.8: O HB3 GLN 17 - HN GLN 17 3.04 +/- 0.32 98.998% * 98.6163% (0.98 5.30 83.80) = 99.997% kept QB LYS+ 65 - HN GLN 17 7.43 +/- 0.40 0.518% * 0.2759% (0.73 0.02 0.02) = 0.001% HB2 LEU 71 - HN GLN 17 8.02 +/- 0.37 0.351% * 0.2904% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 9.61 +/- 0.24 0.113% * 0.0665% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 14.55 +/- 0.39 0.010% * 0.1056% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 16.23 +/- 0.73 0.006% * 0.1426% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 17.69 +/- 0.29 0.003% * 0.1426% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 19.92 +/- 0.80 0.002% * 0.2304% (0.61 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 23.23 +/- 0.50 0.001% * 0.1296% (0.34 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.55, residual support = 7.62: QB GLU- 15 - HN GLY 16 2.43 +/- 0.31 96.332% * 95.2064% (0.98 2.55 7.63) = 99.976% kept HB3 PRO 68 - HN GLY 16 4.82 +/- 0.98 2.813% * 0.5977% (0.78 0.02 0.02) = 0.018% HB2 GLN 17 - HN GLY 16 6.11 +/- 0.10 0.476% * 0.7465% (0.98 0.02 18.18) = 0.004% HG2 PRO 68 - HN GLY 16 6.73 +/- 0.60 0.286% * 0.3633% (0.47 0.02 0.02) = 0.001% HB ILE 19 - HN GLY 16 8.63 +/- 0.25 0.062% * 0.4226% (0.55 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 11.14 +/- 0.33 0.013% * 0.3069% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.89 +/- 0.41 0.016% * 0.1307% (0.17 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 19.27 +/- 0.76 0.000% * 0.4829% (0.63 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 21.15 +/- 0.65 0.000% * 0.7061% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 18.93 +/- 0.81 0.001% * 0.1662% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 24.19 +/- 0.47 0.000% * 0.7399% (0.97 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 18.56 +/- 0.60 0.001% * 0.1307% (0.17 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.3: QG GLN 17 - HN VAL 18 3.43 +/- 0.14 99.757% * 98.7513% (0.70 5.81 51.26) = 99.999% kept HB VAL 70 - HN VAL 18 9.67 +/- 0.32 0.212% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.63 +/- 0.25 0.017% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 18.67 +/- 0.35 0.004% * 0.3909% (0.81 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 16.98 +/- 0.91 0.008% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 20.57 +/- 0.25 0.002% * 0.3215% (0.66 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 79.8: O HB VAL 18 - HN VAL 18 2.12 +/- 0.03 99.865% * 97.8725% (0.70 4.99 79.82) = 100.000% kept HB ILE 19 - HN VAL 18 6.58 +/- 0.08 0.114% * 0.1202% (0.21 0.02 25.47) = 0.000% HB2 LEU 67 - HN VAL 18 9.27 +/- 0.44 0.015% * 0.5109% (0.91 0.02 0.02) = 0.000% HG2 PRO 68 - HN VAL 18 11.41 +/- 0.64 0.004% * 0.1502% (0.27 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 14.84 +/- 0.38 0.001% * 0.4986% (0.89 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 16.70 +/- 0.65 0.000% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 18.63 +/- 0.35 0.000% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 17.50 +/- 0.77 0.000% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.2: HB3 GLN 17 - HN VAL 18 3.72 +/- 0.02 97.979% * 93.7826% (0.33 5.47 51.26) = 99.981% kept QB LYS+ 65 - HN VAL 18 7.60 +/- 0.42 1.448% * 0.9011% (0.87 0.02 0.02) = 0.014% HB2 LEU 71 - HN VAL 18 9.99 +/- 0.32 0.267% * 0.8715% (0.84 0.02 0.02) = 0.003% QB LYS+ 66 - HN VAL 18 10.46 +/- 0.24 0.201% * 0.8392% (0.81 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 12.95 +/- 0.52 0.057% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 14.30 +/- 0.30 0.031% * 0.9958% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 20.96 +/- 0.62 0.003% * 0.9696% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 19.17 +/- 0.82 0.005% * 0.4891% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 19.98 +/- 0.24 0.004% * 0.2505% (0.24 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 20.13 +/- 0.69 0.004% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.76, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 5.52, residual support = 79.8: QG2 VAL 18 - HN VAL 18 3.07 +/- 0.04 98.342% * 98.3738% (0.91 5.52 79.82) = 99.997% kept QD1 ILE 19 - HN VAL 18 6.72 +/- 0.12 0.908% * 0.1983% (0.51 0.02 25.47) = 0.002% QD2 LEU 73 - HN VAL 18 7.24 +/- 0.27 0.593% * 0.0940% (0.24 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 18 10.37 +/- 0.62 0.073% * 0.3270% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 11.12 +/- 0.28 0.045% * 0.3761% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 12.02 +/- 0.45 0.029% * 0.3479% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.07 +/- 0.38 0.007% * 0.1415% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 16.95 +/- 0.47 0.004% * 0.1415% (0.36 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.41, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.5, residual support = 4.09: QB ALA 64 - HN VAL 18 3.69 +/- 0.11 99.957% * 99.7924% (0.84 1.50 4.09) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.51 +/- 0.59 0.043% * 0.2076% (0.13 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1272 (7.24, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.441, support = 4.44, residual support = 16.8: HN PHE 59 - HN PHE 60 2.73 +/- 0.06 91.850% * 94.9693% (0.44 4.44 16.81) = 99.980% kept QE PHE 59 - HN PHE 60 4.66 +/- 0.25 4.049% * 0.2744% (0.28 0.02 16.81) = 0.013% QE PHE 59 - HN THR 118 4.77 +/- 0.30 3.539% * 0.1550% (0.16 0.02 6.11) = 0.006% HN HIS 122 - HN THR 118 6.75 +/- 0.07 0.406% * 0.2047% (0.21 0.02 2.30) = 0.001% HN LYS+ 66 - HN PHE 60 8.64 +/- 0.11 0.092% * 0.0792% (0.08 0.02 0.02) = 0.000% HN PHE 59 - HN THR 118 10.55 +/- 0.17 0.028% * 0.2418% (0.25 0.02 6.11) = 0.000% HN HIS 122 - HN PHE 60 12.10 +/- 0.28 0.012% * 0.3622% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.32 +/- 0.42 0.011% * 0.1697% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.32 +/- 0.62 0.001% * 0.5879% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.82 +/- 0.59 0.001% * 0.9169% (0.95 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 20.45 +/- 0.58 0.001% * 0.7761% (0.80 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 20.61 +/- 0.55 0.001% * 0.7038% (0.73 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 13.16 +/- 0.39 0.008% * 0.0448% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 19.74 +/- 0.45 0.001% * 0.3285% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 19.07 +/- 0.52 0.001% * 0.1856% (0.19 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.467, support = 5.42, residual support = 41.6: HN ALA 61 - HN PHE 60 2.71 +/- 0.09 99.969% * 95.1492% (0.47 5.42 41.57) = 100.000% kept HN ALA 61 - HN GLU- 15 15.70 +/- 0.65 0.003% * 0.7523% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.74 +/- 0.30 0.010% * 0.1984% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 16.87 +/- 0.71 0.002% * 0.5749% (0.76 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 13.64 +/- 0.74 0.007% * 0.1489% (0.20 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 16.49 +/- 0.39 0.002% * 0.3480% (0.46 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 16.17 +/- 0.52 0.002% * 0.1967% (0.26 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 18.58 +/- 0.41 0.001% * 0.3046% (0.40 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 17.47 +/- 0.47 0.001% * 0.1721% (0.23 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 22.95 +/- 0.61 0.000% * 0.6526% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 20.93 +/- 0.41 0.000% * 0.2683% (0.36 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 27.75 +/- 0.59 0.000% * 0.7457% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 19.58 +/- 0.42 0.001% * 0.0615% (0.08 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 22.55 +/- 0.54 0.000% * 0.1318% (0.18 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 21.48 +/- 0.26 0.000% * 0.0695% (0.09 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.74 +/- 0.50 0.000% * 0.1516% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 20.88 +/- 0.41 0.000% * 0.0347% (0.05 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 21.94 +/- 0.49 0.000% * 0.0393% (0.05 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.467, support = 4.64, residual support = 70.1: O HB3 PHE 60 - HN PHE 60 2.57 +/- 0.62 99.857% * 95.5129% (0.47 4.64 70.07) = 100.000% kept QE LYS+ 106 - HN THR 118 11.18 +/- 0.68 0.039% * 0.2202% (0.25 0.02 2.18) = 0.000% HB2 PHE 97 - HN THR 118 9.89 +/- 0.37 0.055% * 0.1224% (0.14 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.97 +/- 0.80 0.022% * 0.2327% (0.26 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 16.22 +/- 0.78 0.003% * 0.8824% (1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 13.52 +/- 0.37 0.010% * 0.2167% (0.25 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 15.63 +/- 0.88 0.005% * 0.3896% (0.44 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 16.76 +/- 0.74 0.003% * 0.4295% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 17.39 +/- 0.94 0.002% * 0.2200% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 19.61 +/- 0.48 0.001% * 0.4643% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 23.11 +/- 0.77 0.000% * 0.8348% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 18.61 +/- 0.47 0.001% * 0.2005% (0.23 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 23.04 +/- 0.59 0.000% * 0.1133% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 24.23 +/- 0.63 0.000% * 0.1027% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 24.96 +/- 0.73 0.000% * 0.0580% (0.07 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 4.01, residual support = 16.8: HB3 PHE 59 - HN PHE 60 2.73 +/- 0.13 99.908% * 96.9700% (0.39 4.01 16.81) = 100.000% kept HB3 PHE 59 - HN THR 118 8.82 +/- 0.19 0.090% * 0.2734% (0.22 0.02 6.11) = 0.000% HB3 PHE 59 - HN GLU- 15 20.24 +/- 0.59 0.001% * 1.0367% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 60 18.45 +/- 0.19 0.001% * 0.4639% (0.37 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 29.34 +/- 0.66 0.000% * 0.9939% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 24.24 +/- 0.37 0.000% * 0.2621% (0.21 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 2.88, residual support = 4.82: T HN SER 117 - HN THR 118 2.57 +/- 0.10 99.983% * 95.5407% (0.17 2.88 4.82) = 100.000% kept T HN SER 117 - HN PHE 60 11.46 +/- 0.29 0.013% * 1.2030% (0.30 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 14.23 +/- 0.37 0.004% * 1.3384% (0.34 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 19.66 +/- 0.54 0.001% * 0.7391% (0.19 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 23.61 +/- 0.37 0.000% * 0.7594% (0.19 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 26.78 +/- 0.37 0.000% * 0.4194% (0.11 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 4.17, residual support = 37.0: QG2 THR 118 - HN THR 118 3.68 +/- 0.01 99.006% * 99.1400% (0.13 4.17 36.96) = 99.991% kept QG2 THR 118 - HN PHE 60 8.00 +/- 0.40 0.994% * 0.8600% (0.23 0.02 0.02) = 0.009% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.90, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.145, support = 4.19, residual support = 54.1: O HA PHE 60 - HN PHE 60 2.81 +/- 0.02 19.020% * 77.0136% (0.22 4.64 70.07) = 56.457% kept O HB THR 118 - HN THR 118 2.29 +/- 0.03 64.697% * 15.7446% (0.05 4.00 36.96) = 39.261% kept QB SER 117 - HN THR 118 2.90 +/- 0.16 16.251% * 6.8365% (0.03 3.13 4.82) = 4.282% HB THR 118 - HN PHE 60 8.96 +/- 0.39 0.019% * 0.1427% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 9.92 +/- 0.30 0.010% * 0.1834% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.97 +/- 0.29 0.003% * 0.0792% (0.05 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.145, support = 3.8, residual support = 36.9: O HA THR 118 - HN THR 118 2.86 +/- 0.01 85.779% * 35.2933% (0.14 3.69 36.96) = 94.184% kept HA ILE 119 - HN THR 118 5.01 +/- 0.04 2.990% * 62.2078% (0.17 5.54 35.75) = 5.787% kept HD3 PRO 58 - HN PHE 60 4.04 +/- 0.13 11.071% * 0.0794% (0.06 0.02 0.02) = 0.027% HA ILE 119 - HN PHE 60 9.00 +/- 0.30 0.092% * 0.4066% (0.30 0.02 0.02) = 0.001% HA THR 118 - HN PHE 60 11.76 +/- 0.38 0.018% * 0.3465% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.33 +/- 0.27 0.014% * 0.2033% (0.15 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 12.50 +/- 0.42 0.013% * 0.1122% (0.08 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 12.06 +/- 0.20 0.015% * 0.0438% (0.03 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.65 +/- 0.15 0.002% * 0.3787% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 15.66 +/- 0.26 0.003% * 0.1702% (0.13 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 18.27 +/- 0.38 0.001% * 0.2933% (0.22 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 20.13 +/- 0.38 0.001% * 0.1620% (0.12 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 23.58 +/- 0.35 0.000% * 0.2091% (0.16 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 21.35 +/- 0.35 0.001% * 0.0940% (0.07 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1282 (4.35, 8.18, 120.93 ppm): 18 chemical-shift based assignments, quality = 0.957, support = 0.0194, residual support = 16.3: O HA PHE 59 - HN PHE 60 3.61 +/- 0.02 87.609% * 16.0661% (0.99 0.02 16.81) = 96.762% kept HA ILE 56 - HN PHE 60 5.23 +/- 0.11 9.569% * 2.4844% (0.15 0.02 3.86) = 1.634% HA ASP- 113 - HN THR 118 6.64 +/- 0.23 2.333% * 7.8708% (0.48 0.02 0.02) = 1.262% HA PHE 59 - HN THR 118 9.20 +/- 0.19 0.323% * 12.9479% (0.80 0.02 6.11) = 0.287% HA ASP- 113 - HN PHE 60 12.61 +/- 0.38 0.049% * 9.7663% (0.60 0.02 0.02) = 0.033% HA ILE 56 - HN THR 118 11.74 +/- 0.20 0.075% * 2.0022% (0.12 0.02 0.02) = 0.010% HA PHE 59 - HN GLU- 15 18.91 +/- 0.62 0.004% * 6.3895% (0.39 0.02 0.02) = 0.002% HA TRP 87 - HN THR 118 19.72 +/- 0.49 0.003% * 7.8708% (0.48 0.02 0.02) = 0.002% HA TRP 87 - HN PHE 60 20.49 +/- 0.42 0.003% * 9.7663% (0.60 0.02 0.02) = 0.002% HA LYS+ 99 - HN THR 118 17.38 +/- 0.43 0.007% * 3.6080% (0.22 0.02 0.02) = 0.002% HA LYS+ 99 - HN PHE 60 19.26 +/- 0.35 0.004% * 4.4769% (0.28 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLU- 15 17.35 +/- 0.78 0.007% * 1.7805% (0.11 0.02 0.02) = 0.001% HA ASN 35 - HN GLU- 15 17.15 +/- 0.75 0.008% * 1.1215% (0.07 0.02 0.02) = 0.001% HA ASN 35 - HN PHE 60 23.63 +/- 0.26 0.001% * 2.8199% (0.17 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 25.06 +/- 0.56 0.001% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 23.60 +/- 0.47 0.001% * 2.2726% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 22.61 +/- 0.61 0.001% * 0.9881% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 28.98 +/- 0.66 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 20 structures by 0.37 A, eliminated. Peak unassigned. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.852, support = 4.37, residual support = 58.7: O HA PHE 60 - HN PHE 60 2.81 +/- 0.02 54.201% * 79.0159% (0.96 4.64 70.07) = 82.502% kept QB SER 117 - HN THR 118 2.90 +/- 0.16 45.556% * 19.9381% (0.36 3.13 4.82) = 17.497% kept HA LYS+ 121 - HN THR 118 7.25 +/- 0.23 0.188% * 0.0498% (0.14 0.02 7.61) = 0.000% HA PHE 60 - HN THR 118 9.92 +/- 0.30 0.028% * 0.2746% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.97 +/- 0.29 0.009% * 0.1583% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 12.59 +/- 0.44 0.007% * 0.0478% (0.13 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.93 +/- 0.60 0.002% * 0.1355% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 14.56 +/- 0.10 0.003% * 0.0786% (0.22 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.94 +/- 0.32 0.002% * 0.0618% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.85 +/- 0.42 0.004% * 0.0385% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 20.88 +/- 0.32 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.16 +/- 0.49 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 22.97 +/- 0.61 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.15 +/- 0.56 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 28.01 +/- 0.66 0.000% * 0.0313% (0.09 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1286 (2.26, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.473, support = 2.99, residual support = 15.9: HG12 ILE 119 - HN THR 118 4.20 +/- 0.18 11.620% * 63.0099% (0.72 4.32 35.75) = 35.228% kept QG GLU- 14 - HN GLU- 15 3.41 +/- 0.76 39.996% * 17.4114% (0.36 2.35 0.96) = 33.505% kept QG GLU- 15 - HN GLU- 15 3.21 +/- 0.70 46.329% * 14.0215% (0.32 2.18 9.65) = 31.254% kept HG12 ILE 119 - HN PHE 60 7.90 +/- 0.46 0.297% * 0.3620% (0.89 0.02 0.02) = 0.005% HB2 ASP- 44 - HN PHE 60 8.86 +/- 0.39 0.134% * 0.3620% (0.89 0.02 0.63) = 0.002% HB2 ASP- 105 - HN THR 118 6.47 +/- 0.32 0.932% * 0.0440% (0.11 0.02 5.77) = 0.002% HB3 PHE 72 - HN PHE 60 9.73 +/- 0.27 0.076% * 0.3895% (0.96 0.02 7.79) = 0.001% QB MET 11 - HN GLU- 15 9.91 +/- 1.83 0.510% * 0.0548% (0.13 0.02 0.02) = 0.001% HB3 PHE 72 - HN GLU- 15 10.74 +/- 0.48 0.043% * 0.1549% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 14.85 +/- 0.51 0.006% * 0.2917% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.54 +/- 0.86 0.005% * 0.3232% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.50 +/- 0.40 0.005% * 0.3139% (0.77 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.53 +/- 0.47 0.007% * 0.1659% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 17.63 +/- 0.77 0.003% * 0.3726% (0.91 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.70 +/- 0.48 0.015% * 0.0546% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.38 +/- 0.77 0.005% * 0.1440% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 18.40 +/- 0.77 0.002% * 0.4000% (0.98 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 18.26 +/- 1.02 0.002% * 0.3224% (0.79 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 14.50 +/- 0.63 0.006% * 0.0844% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.43 +/- 0.83 0.002% * 0.1337% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 19.76 +/- 1.10 0.001% * 0.2605% (0.64 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 23.61 +/- 0.85 0.000% * 0.3003% (0.74 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 22.79 +/- 0.48 0.000% * 0.2123% (0.52 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 22.16 +/- 0.77 0.001% * 0.1440% (0.35 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 24.15 +/- 2.69 0.000% * 0.1377% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 27.54 +/- 0.64 0.000% * 0.1711% (0.42 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 27.50 +/- 0.64 0.000% * 0.1591% (0.39 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 24.70 +/- 0.79 0.000% * 0.0660% (0.16 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 29.43 +/- 2.16 0.000% * 0.1110% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 21.87 +/- 0.44 0.001% * 0.0217% (0.05 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.211, support = 1.7, residual support = 6.58: O QB GLU- 15 - HN GLU- 15 2.95 +/- 0.36 86.387% * 10.1303% (0.06 2.03 9.65) = 67.059% kept QB GLU- 114 - HN THR 118 4.53 +/- 0.30 7.743% * 45.4004% (0.48 1.14 0.39) = 26.938% kept HB2 LEU 115 - HN THR 118 5.39 +/- 0.12 2.691% * 28.0776% (0.69 0.49 0.11) = 5.790% kept HG3 PRO 58 - HN PHE 60 6.30 +/- 0.15 1.049% * 1.4573% (0.89 0.02 0.02) = 0.117% HB2 LEU 115 - HN PHE 60 7.04 +/- 0.45 0.598% * 1.4095% (0.86 0.02 0.02) = 0.065% HB2 GLN 17 - HN GLU- 15 6.79 +/- 0.72 0.930% * 0.0997% (0.06 0.02 0.70) = 0.007% QB GLU- 114 - HN PHE 60 10.10 +/- 0.75 0.070% * 0.9856% (0.60 0.02 0.02) = 0.005% HB ILE 19 - HN GLU- 15 9.39 +/- 0.66 0.117% * 0.4439% (0.27 0.02 0.02) = 0.004% HB VAL 18 - HN PHE 60 9.00 +/- 0.33 0.125% * 0.4052% (0.25 0.02 0.02) = 0.004% HG2 PRO 68 - HN GLU- 15 9.84 +/- 0.71 0.074% * 0.4939% (0.30 0.02 0.02) = 0.003% HB2 LEU 67 - HN PHE 60 11.01 +/- 0.76 0.042% * 0.7909% (0.48 0.02 0.02) = 0.003% HB2 LEU 67 - HN GLU- 15 10.87 +/- 0.46 0.043% * 0.3146% (0.19 0.02 0.02) = 0.001% HG3 PRO 58 - HN THR 118 13.81 +/- 0.23 0.010% * 1.1745% (0.72 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.28 +/- 0.55 0.063% * 0.1611% (0.10 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 14.68 +/- 0.42 0.007% * 1.2418% (0.76 0.02 0.02) = 0.001% HB ILE 19 - HN PHE 60 14.51 +/- 0.27 0.007% * 1.1162% (0.68 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.56 +/- 0.68 0.011% * 0.6374% (0.39 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 12.48 +/- 0.40 0.017% * 0.2507% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 118 18.10 +/- 0.55 0.002% * 1.0008% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 15.25 +/- 0.46 0.005% * 0.2507% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 17.35 +/- 0.37 0.002% * 0.3265% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.57 +/- 0.44 0.001% * 0.8996% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 22.06 +/- 0.61 0.001% * 0.5796% (0.35 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 19.59 +/- 0.67 0.001% * 0.2021% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 23.32 +/- 0.76 0.000% * 0.5606% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 20.23 +/- 1.01 0.001% * 0.1797% (0.11 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 22.84 +/- 0.78 0.000% * 0.3920% (0.24 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.69 +/- 0.40 0.001% * 0.2021% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 26.02 +/- 0.45 0.000% * 0.4518% (0.28 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 31.00 +/- 0.56 0.000% * 0.3641% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.0923, support = 2.14, residual support = 3.86: QG1 ILE 56 - HN PHE 60 3.09 +/- 0.25 99.003% * 44.6504% (0.09 2.14 3.86) = 99.974% kept HG3 PRO 93 - HN PHE 60 8.45 +/- 0.31 0.290% * 1.6115% (0.36 0.02 0.02) = 0.011% HB2 LEU 123 - HN THR 118 9.12 +/- 0.33 0.170% * 0.9541% (0.21 0.02 0.02) = 0.004% HD2 LYS+ 111 - HN THR 118 10.13 +/- 0.73 0.101% * 1.1680% (0.26 0.02 0.02) = 0.003% HB2 LEU 73 - HN GLU- 15 13.87 +/- 0.64 0.015% * 4.3602% (0.97 0.02 0.02) = 0.002% QD LYS+ 106 - HN THR 118 11.07 +/- 0.57 0.058% * 0.9953% (0.22 0.02 2.18) = 0.001% HB3 MET 92 - HN PHE 60 12.51 +/- 0.34 0.027% * 2.1086% (0.47 0.02 0.02) = 0.001% QG1 ILE 56 - HN THR 118 8.67 +/- 0.22 0.237% * 0.2358% (0.05 0.02 0.02) = 0.001% HD2 LYS+ 111 - HN PHE 60 13.40 +/- 0.54 0.018% * 2.0669% (0.46 0.02 0.02) = 0.001% HB2 LEU 73 - HN PHE 60 14.19 +/- 0.35 0.012% * 2.0350% (0.45 0.02 0.02) = 0.001% QD LYS+ 99 - HN GLU- 15 16.21 +/- 0.67 0.006% * 3.6178% (0.80 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 60 15.12 +/- 0.38 0.008% * 1.6884% (0.37 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 60 15.57 +/- 0.88 0.008% * 1.7613% (0.39 0.02 0.02) = 0.000% QD LYS+ 99 - HN THR 118 14.54 +/- 0.59 0.010% * 0.9541% (0.21 0.02 0.02) = 0.000% HG3 PRO 93 - HN THR 118 14.46 +/- 0.42 0.011% * 0.9106% (0.20 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 60 17.43 +/- 0.50 0.004% * 1.6884% (0.37 0.02 0.02) = 0.000% HB3 MET 92 - HN THR 118 16.44 +/- 0.40 0.005% * 1.1916% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN GLU- 15 17.44 +/- 0.95 0.004% * 1.0059% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - HN THR 118 16.85 +/- 1.11 0.005% * 0.6746% (0.15 0.02 0.02) = 0.000% HB2 LEU 73 - HN THR 118 18.24 +/- 0.56 0.003% * 1.1499% (0.25 0.02 0.02) = 0.000% QD LYS+ 106 - HN GLU- 15 22.53 +/- 0.97 0.001% * 3.7738% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - HN GLU- 15 22.21 +/- 0.59 0.001% * 3.4528% (0.76 0.02 0.02) = 0.000% HB3 MET 92 - HN GLU- 15 23.64 +/- 0.64 0.001% * 4.5181% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HN GLU- 15 23.42 +/- 0.68 0.001% * 3.6178% (0.80 0.02 0.02) = 0.000% QG1 ILE 56 - HN GLU- 15 19.00 +/- 0.63 0.002% * 0.8941% (0.20 0.02 0.02) = 0.000% QD LYS+ 102 - HN GLU- 15 23.60 +/- 0.89 0.001% * 2.5579% (0.57 0.02 0.02) = 0.000% QD LYS+ 102 - HN PHE 60 21.72 +/- 1.03 0.001% * 1.1938% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN GLU- 15 29.85 +/- 0.90 0.000% * 4.4286% (0.98 0.02 0.02) = 0.000% QD LYS+ 38 - HN PHE 60 23.89 +/- 0.30 0.001% * 0.4695% (0.10 0.02 0.02) = 0.000% QD LYS+ 38 - HN THR 118 22.54 +/- 0.58 0.001% * 0.2653% (0.06 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.245, support = 2.66, residual support = 41.4: QB ALA 61 - HN PHE 60 4.24 +/- 0.06 77.970% * 72.6183% (0.25 2.67 41.57) = 99.657% kept HG12 ILE 19 - HN GLU- 15 7.09 +/- 0.73 4.323% * 1.8508% (0.84 0.02 0.02) = 0.141% QB ALA 12 - HN GLU- 15 7.27 +/- 1.00 4.249% * 0.8316% (0.38 0.02 0.02) = 0.062% HD3 LYS+ 121 - HN THR 118 7.22 +/- 1.28 6.177% * 0.5395% (0.24 0.02 7.61) = 0.059% QB ALA 110 - HN PHE 60 7.02 +/- 0.27 3.891% * 0.7903% (0.36 0.02 0.02) = 0.054% QG LYS+ 66 - HN PHE 60 8.52 +/- 0.75 1.311% * 0.2302% (0.10 0.02 0.02) = 0.005% HB3 LEU 67 - HN GLU- 15 11.20 +/- 0.59 0.244% * 0.8316% (0.38 0.02 0.02) = 0.004% QB ALA 110 - HN THR 118 10.18 +/- 0.25 0.412% * 0.4466% (0.20 0.02 0.02) = 0.003% QB ALA 61 - HN GLU- 15 12.23 +/- 0.63 0.144% * 1.1658% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 13.72 +/- 0.59 0.071% * 1.9872% (0.90 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.04 +/- 0.94 0.289% * 0.3881% (0.18 0.02 0.02) = 0.002% HB3 LYS+ 74 - HN PHE 60 12.77 +/- 0.28 0.105% * 0.9275% (0.42 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN PHE 60 14.68 +/- 0.60 0.046% * 0.9546% (0.43 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.26 +/- 0.47 0.085% * 0.4933% (0.22 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.79 +/- 0.44 0.299% * 0.1301% (0.06 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.47 +/- 0.20 0.120% * 0.3075% (0.14 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 15.18 +/- 0.42 0.038% * 0.8638% (0.39 0.02 0.02) = 0.001% QB LEU 98 - HN GLU- 15 16.93 +/- 0.64 0.020% * 1.4334% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 13.37 +/- 0.54 0.082% * 0.2193% (0.10 0.02 0.02) = 0.000% QB LEU 98 - HN THR 118 14.83 +/- 0.33 0.043% * 0.3780% (0.17 0.02 0.02) = 0.000% QB LEU 98 - HN PHE 60 16.39 +/- 0.33 0.023% * 0.6690% (0.30 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 20.52 +/- 0.57 0.006% * 1.6934% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.91 +/- 0.66 0.004% * 2.1962% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 20.97 +/- 0.72 0.005% * 1.6090% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 22.34 +/- 1.32 0.004% * 2.0455% (0.92 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 20.05 +/- 0.97 0.007% * 1.0250% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 19.83 +/- 0.98 0.008% * 0.7509% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 20.03 +/- 0.40 0.007% * 0.5241% (0.24 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 21.14 +/- 1.39 0.006% * 0.3881% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 21.69 +/- 0.75 0.005% * 0.4881% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 24.13 +/- 0.72 0.002% * 0.5792% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 24.53 +/- 0.89 0.002% * 0.4244% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.20 +/- 1.47 0.002% * 0.2193% (0.10 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.71, residual support = 25.3: O QB ALA 34 - HN ALA 34 2.04 +/- 0.08 99.427% * 96.2243% (0.89 3.71 25.33) = 99.999% kept QG2 THR 23 - HN LEU 80 6.74 +/- 0.55 0.089% * 0.5131% (0.89 0.02 8.11) = 0.000% QG2 THR 77 - HN LEU 80 5.41 +/- 0.06 0.289% * 0.1153% (0.20 0.02 0.27) = 0.000% QG2 THR 39 - HN ALA 34 6.28 +/- 0.56 0.173% * 0.1607% (0.28 0.02 7.39) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.71 +/- 0.39 0.017% * 0.3041% (0.52 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.42 +/- 0.39 0.001% * 0.5729% (0.99 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.00 +/- 0.20 0.001% * 0.3759% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.01 +/- 0.29 0.001% * 0.4643% (0.80 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 12.71 +/- 0.16 0.002% * 0.1439% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.42 +/- 0.29 0.000% * 0.4197% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 15.84 +/- 0.20 0.000% * 0.1287% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 19.11 +/- 0.46 0.000% * 0.1439% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 20.10 +/- 0.15 0.000% * 0.1607% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 25.74 +/- 0.59 0.000% * 0.2724% (0.47 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1292 (4.12, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.565, support = 3.52, residual support = 25.3: O HA ALA 34 - HN ALA 34 2.80 +/- 0.02 96.094% * 90.9535% (0.56 3.52 25.33) = 99.980% kept HA LYS+ 81 - HN LEU 80 4.92 +/- 0.06 3.230% * 0.4306% (0.47 0.02 28.95) = 0.016% HA ASN 28 - HN ALA 34 7.52 +/- 0.08 0.255% * 0.6983% (0.76 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.07 +/- 0.03 0.369% * 0.3756% (0.41 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 11.45 +/- 2.08 0.034% * 0.3429% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.36 +/- 0.30 0.013% * 0.6254% (0.68 0.02 1.45) = 0.000% HA ARG+ 54 - HN LEU 80 18.58 +/- 0.37 0.001% * 0.8021% (0.88 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.06 +/- 0.31 0.001% * 0.4807% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.10 +/- 0.33 0.001% * 0.4633% (0.51 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.83 +/- 0.32 0.000% * 0.6635% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.71 +/- 0.30 0.000% * 0.5942% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 24.15 +/- 1.13 0.000% * 0.8434% (0.92 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 22.20 +/- 2.59 0.000% * 0.3071% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 27.36 +/- 0.40 0.000% * 0.8956% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.95 +/- 0.38 0.000% * 0.3364% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 23.92 +/- 0.44 0.000% * 0.2041% (0.22 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.79 +/- 0.48 0.000% * 0.2278% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 33.57 +/- 0.83 0.000% * 0.7554% (0.82 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.989, support = 6.84, residual support = 43.1: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.00 76.546% * 96.3991% (0.99 6.84 43.11) = 99.966% kept HA GLN 32 - HN ALA 34 4.79 +/- 0.06 14.603% * 0.0970% (0.34 0.02 0.02) = 0.019% HA GLU- 29 - HN ALA 34 6.88 +/- 0.26 1.692% * 0.2817% (0.99 0.02 0.02) = 0.006% HB2 SER 37 - HN ALA 34 5.91 +/- 0.69 5.405% * 0.0498% (0.17 0.02 0.56) = 0.004% HB2 SER 82 - HN LEU 80 7.80 +/- 0.64 0.892% * 0.2408% (0.85 0.02 0.02) = 0.003% HA VAL 70 - HN ALA 34 8.84 +/- 0.39 0.386% * 0.2276% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.07 +/- 0.25 0.318% * 0.1544% (0.54 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 12.10 +/- 0.17 0.056% * 0.2786% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 12.88 +/- 0.22 0.039% * 0.0955% (0.34 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 15.46 +/- 0.25 0.013% * 0.2523% (0.89 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.57 +/- 0.31 0.012% * 0.2495% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.13 +/- 0.79 0.004% * 0.2689% (0.94 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 14.54 +/- 0.52 0.019% * 0.0504% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.19 +/- 0.38 0.003% * 0.2523% (0.89 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.39 +/- 0.35 0.005% * 0.0868% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.31 +/- 0.25 0.002% * 0.2039% (0.72 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 20.62 +/- 0.32 0.002% * 0.1067% (0.37 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.21 +/- 0.33 0.001% * 0.1724% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 25.45 +/- 0.44 0.001% * 0.2276% (0.80 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.04 +/- 0.30 0.001% * 0.2039% (0.72 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.55 +/- 0.85 0.001% * 0.0446% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.87 +/- 0.77 0.000% * 0.0562% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.762, support = 5.71, residual support = 43.1: HG3 LYS+ 33 - HN ALA 34 3.34 +/- 0.16 86.774% * 92.8174% (0.76 5.71 43.11) = 99.962% kept QB ALA 84 - HN LEU 80 4.68 +/- 0.17 12.024% * 0.2312% (0.54 0.02 0.02) = 0.034% HB3 LEU 73 - HN ALA 34 8.53 +/- 0.22 0.319% * 0.3816% (0.89 0.02 0.02) = 0.002% HB VAL 42 - HN ALA 34 10.50 +/- 0.34 0.096% * 0.3554% (0.83 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 9.92 +/- 0.81 0.149% * 0.2071% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 10.68 +/- 0.33 0.084% * 0.3418% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 34 8.31 +/- 0.38 0.376% * 0.0745% (0.17 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 11.76 +/- 0.33 0.047% * 0.2465% (0.58 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 14.62 +/- 2.15 0.023% * 0.1597% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 15.76 +/- 1.57 0.009% * 0.3928% (0.92 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 12.64 +/- 0.45 0.031% * 0.0950% (0.22 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 15.22 +/- 0.26 0.010% * 0.2581% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 16.89 +/- 0.62 0.005% * 0.4245% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 16.70 +/- 0.37 0.006% * 0.3183% (0.75 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.10 +/- 0.51 0.007% * 0.1855% (0.44 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 14.85 +/- 0.34 0.012% * 0.1061% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.54 +/- 0.72 0.003% * 0.3554% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.18 +/- 0.80 0.002% * 0.3803% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 19.57 +/- 1.00 0.003% * 0.2913% (0.68 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 15.83 +/- 0.32 0.008% * 0.0667% (0.16 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 20.37 +/- 0.22 0.002% * 0.2753% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 17.44 +/- 0.59 0.004% * 0.0745% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 22.96 +/- 1.10 0.001% * 0.3183% (0.75 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 20.95 +/- 1.03 0.002% * 0.1597% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 24.58 +/- 0.33 0.001% * 0.3678% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 24.88 +/- 1.02 0.001% * 0.3518% (0.82 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 19.92 +/- 0.62 0.002% * 0.0667% (0.16 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 23.54 +/- 1.75 0.001% * 0.1430% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 28.66 +/- 0.34 0.000% * 0.4106% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 28.81 +/- 0.69 0.000% * 0.1430% (0.34 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 2 structures by 0.04 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.724, support = 5.94, residual support = 43.1: QB LYS+ 33 - HN ALA 34 2.78 +/- 0.13 96.616% * 93.0647% (0.72 5.94 43.11) = 99.988% kept QB LYS+ 81 - HN LEU 80 5.58 +/- 0.15 1.543% * 0.3352% (0.78 0.02 28.95) = 0.006% HB3 GLN 30 - HN ALA 34 5.49 +/- 0.14 1.682% * 0.2963% (0.69 0.02 0.25) = 0.006% HB3 LYS+ 38 - HN ALA 34 8.95 +/- 0.16 0.089% * 0.3742% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 10.63 +/- 0.33 0.033% * 0.2033% (0.47 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.69 +/- 0.36 0.011% * 0.2654% (0.61 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 14.02 +/- 0.38 0.006% * 0.3094% (0.72 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.51 +/- 0.42 0.003% * 0.2270% (0.52 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.91 +/- 0.30 0.002% * 0.3869% (0.89 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.43 +/- 0.52 0.002% * 0.2806% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 17.12 +/- 0.33 0.002% * 0.3465% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.41 +/- 0.46 0.002% * 0.2617% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.32 +/- 0.49 0.002% * 0.2100% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.40 +/- 0.27 0.001% * 0.3729% (0.86 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.68 +/- 0.33 0.001% * 0.3742% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 18.41 +/- 0.50 0.001% * 0.2188% (0.51 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 20.96 +/- 0.50 0.001% * 0.2344% (0.54 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.47 +/- 0.43 0.001% * 0.2033% (0.47 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 24.06 +/- 0.39 0.000% * 0.4163% (0.96 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.92 +/- 0.51 0.000% * 0.3454% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 22.51 +/- 0.60 0.000% * 0.2270% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.81 +/- 0.47 0.000% * 0.3352% (0.78 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 24.17 +/- 0.51 0.000% * 0.1318% (0.30 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 25.56 +/- 0.31 0.000% * 0.1472% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.22 +/- 0.41 0.000% * 0.1881% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.69 +/- 0.45 0.000% * 0.2442% (0.56 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.498, support = 7.5, residual support = 80.2: O HA LEU 80 - HN LEU 80 2.86 +/- 0.02 96.974% * 97.5764% (0.50 7.50 80.20) = 99.985% kept HA ASP- 78 - HN LEU 80 5.72 +/- 0.05 1.518% * 0.4933% (0.94 0.02 0.02) = 0.008% HA THR 23 - HN LEU 80 5.96 +/- 0.49 1.348% * 0.4434% (0.85 0.02 8.11) = 0.006% HB THR 23 - HN LEU 80 8.54 +/- 0.53 0.149% * 0.1856% (0.36 0.02 8.11) = 0.000% HA THR 23 - HN ALA 34 15.85 +/- 0.12 0.003% * 0.3666% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.51 +/- 0.37 0.004% * 0.1534% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.80 +/- 0.42 0.002% * 0.2151% (0.41 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.10 +/- 0.26 0.000% * 0.4079% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.98 +/- 0.31 0.002% * 0.0716% (0.14 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.24 +/- 0.25 0.000% * 0.0866% (0.17 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1297 (4.26, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 5.13, residual support = 45.5: O HA GLU- 79 - HN LEU 80 3.64 +/- 0.00 95.108% * 95.7972% (0.76 5.13 45.51) = 99.990% kept HB THR 77 - HN LEU 80 6.37 +/- 0.10 3.325% * 0.1439% (0.29 0.02 0.27) = 0.005% HA THR 39 - HN ALA 34 7.63 +/- 0.24 1.140% * 0.3344% (0.68 0.02 7.39) = 0.004% HA SER 85 - HN LEU 80 9.95 +/- 0.18 0.229% * 0.1439% (0.29 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 11.64 +/- 0.24 0.090% * 0.1163% (0.24 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 13.14 +/- 0.37 0.044% * 0.1585% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 16.42 +/- 0.19 0.011% * 0.4410% (0.89 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 17.85 +/- 0.49 0.007% * 0.4570% (0.93 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 14.62 +/- 0.12 0.023% * 0.0961% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 21.27 +/- 0.44 0.002% * 0.3087% (0.63 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 22.06 +/- 0.31 0.002% * 0.3779% (0.77 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 20.03 +/- 0.30 0.003% * 0.1917% (0.39 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 19.11 +/- 2.58 0.007% * 0.0858% (0.17 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.56 +/- 0.31 0.001% * 0.4044% (0.82 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 20.37 +/- 0.35 0.003% * 0.1190% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 20.73 +/- 0.24 0.003% * 0.1190% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.28 +/- 0.17 0.000% * 0.3647% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 26.01 +/- 0.42 0.001% * 0.1072% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 27.92 +/- 0.36 0.000% * 0.1296% (0.26 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 30.13 +/- 2.44 0.000% * 0.1038% (0.21 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1298 (2.15, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 5.18, residual support = 45.5: HB3 GLU- 79 - HN LEU 80 2.76 +/- 0.64 96.823% * 96.5184% (0.79 5.18 45.51) = 99.989% kept QB GLU- 36 - HN ALA 34 5.55 +/- 0.25 2.489% * 0.3311% (0.70 0.02 0.02) = 0.009% HB3 GLU- 29 - HN ALA 34 7.57 +/- 0.32 0.417% * 0.3683% (0.78 0.02 0.02) = 0.002% HG3 GLU- 29 - HN ALA 34 9.32 +/- 0.61 0.102% * 0.2821% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 8.97 +/- 0.17 0.142% * 0.1139% (0.24 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 13.82 +/- 0.44 0.011% * 0.4121% (0.87 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 15.15 +/- 0.36 0.006% * 0.4455% (0.94 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 14.67 +/- 0.64 0.008% * 0.3412% (0.72 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.47 +/- 0.36 0.001% * 0.4004% (0.85 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 19.41 +/- 0.83 0.001% * 0.3083% (0.65 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 24.35 +/- 0.63 0.000% * 0.3408% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 25.63 +/- 0.49 0.000% * 0.1378% (0.29 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 3.93, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.61 +/- 0.05 99.992% * 97.8586% (0.80 3.93 18.32) = 100.000% kept HN ALA 12 - HN ALA 34 17.80 +/- 2.47 0.002% * 0.6170% (0.99 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.85 +/- 0.13 0.004% * 0.1386% (0.22 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 19.18 +/- 0.38 0.001% * 0.4464% (0.72 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.26 +/- 0.22 0.001% * 0.1241% (0.20 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 28.64 +/- 2.27 0.000% * 0.5526% (0.89 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 22.04 +/- 0.28 0.000% * 0.1241% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.94 +/- 0.36 0.000% * 0.1386% (0.22 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 5.03, residual support = 29.0: HN LYS+ 81 - HN LEU 80 3.69 +/- 0.06 99.000% * 98.3136% (0.89 5.03 28.95) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.98 +/- 0.21 0.482% * 0.0974% (0.22 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 9.16 +/- 0.43 0.454% * 0.0872% (0.20 0.02 9.40) = 0.000% QD PHE 60 - HN LEU 80 14.55 +/- 0.25 0.027% * 0.3138% (0.72 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 15.51 +/- 0.20 0.018% * 0.3503% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.97 +/- 0.39 0.004% * 0.4365% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.85 +/- 0.37 0.008% * 0.1350% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 19.06 +/- 0.55 0.005% * 0.0686% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.60 +/- 0.36 0.001% * 0.1209% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 25.97 +/- 0.35 0.001% * 0.0766% (0.17 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.635, support = 0.934, residual support = 2.47: HA GLN 30 - HN ALA 34 4.06 +/- 0.19 59.569% * 15.0601% (0.80 0.35 0.25) = 40.006% kept HB3 SER 37 - HN ALA 34 4.77 +/- 0.40 24.541% * 27.5957% (0.45 1.15 0.56) = 30.200% kept HB THR 39 - HN ALA 34 5.34 +/- 0.54 13.698% * 48.6437% (0.61 1.50 7.39) = 29.714% kept HB3 SER 82 - HN LEU 80 7.35 +/- 0.40 1.790% * 0.8841% (0.82 0.02 0.02) = 0.071% QB SER 13 - HN ALA 34 12.85 +/- 2.88 0.183% * 0.6918% (0.65 0.02 0.02) = 0.006% HA ILE 89 - HN LEU 80 11.71 +/- 0.21 0.104% * 0.4294% (0.40 0.02 0.02) = 0.002% HD3 PRO 52 - HN LEU 80 14.40 +/- 0.55 0.031% * 0.8308% (0.78 0.02 0.02) = 0.001% HA GLN 30 - HN LEU 80 15.39 +/- 0.30 0.020% * 0.7669% (0.72 0.02 0.02) = 0.001% HB2 CYSS 53 - HN LEU 80 13.94 +/- 0.73 0.038% * 0.3595% (0.34 0.02 0.02) = 0.001% HB3 SER 82 - HN ALA 34 18.62 +/- 0.78 0.007% * 0.9871% (0.92 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 19.40 +/- 0.25 0.005% * 0.4794% (0.45 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 21.59 +/- 0.59 0.003% * 0.5809% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 22.75 +/- 2.14 0.002% * 0.6196% (0.58 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.46 +/- 0.59 0.002% * 0.4294% (0.40 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 26.71 +/- 0.74 0.001% * 0.9276% (0.87 0.02 0.02) = 0.000% HB2 CYSS 53 - HN ALA 34 24.09 +/- 0.59 0.001% * 0.4013% (0.37 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 20.94 +/- 0.37 0.003% * 0.1650% (0.15 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 22.55 +/- 0.34 0.002% * 0.1478% (0.14 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.737, support = 1.17, residual support = 3.3: HA LEU 31 - HN ALA 34 3.33 +/- 0.12 74.409% * 89.1433% (0.76 1.21 3.41) = 96.713% kept HA THR 77 - HN LEU 80 3.99 +/- 0.11 25.581% * 8.8127% (0.34 0.27 0.27) = 3.287% HA LEU 31 - HN LEU 80 15.39 +/- 0.38 0.008% * 1.3202% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 18.97 +/- 0.25 0.002% * 0.7238% (0.37 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.85, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.372, support = 0.0199, residual support = 2.56: HA ASP- 78 - HN LEU 80 5.72 +/- 0.05 39.151% * 14.0445% (0.40 0.02 0.02) = 51.445% kept HA THR 23 - HN LEU 80 5.96 +/- 0.49 32.380% * 6.1994% (0.18 0.02 8.11) = 18.781% kept HA PHE 45 - HN LEU 80 7.31 +/- 0.22 9.230% * 21.5182% (0.61 0.02 0.02) = 18.583% kept HA VAL 41 - HN ALA 34 6.47 +/- 0.30 18.999% * 6.1252% (0.17 0.02 9.38) = 10.888% kept HA PHE 45 - HN ALA 34 15.73 +/- 0.23 0.092% * 24.0246% (0.69 0.02 0.02) = 0.207% HA THR 23 - HN ALA 34 15.85 +/- 0.12 0.087% * 6.9215% (0.20 0.02 0.02) = 0.056% HA VAL 41 - HN LEU 80 17.25 +/- 0.34 0.053% * 5.4862% (0.16 0.02 0.02) = 0.027% HA ASP- 78 - HN ALA 34 23.10 +/- 0.26 0.009% * 15.6804% (0.45 0.02 0.02) = 0.013% Distance limit 4.22 A violated in 20 structures by 0.66 A, eliminated. Peak unassigned. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.685, support = 3.51, residual support = 14.7: HB2 ASP- 76 - HN LEU 80 3.77 +/- 0.48 72.918% * 43.3219% (0.75 2.88 3.79) = 72.234% kept QE LYS+ 33 - HN ALA 34 4.75 +/- 0.39 22.364% * 54.2266% (0.52 5.13 43.11) = 27.731% kept HB2 ASP- 78 - HN LEU 80 6.32 +/- 0.40 4.006% * 0.3526% (0.88 0.02 0.02) = 0.032% HB2 ASN 28 - HN ALA 34 9.41 +/- 0.17 0.322% * 0.1651% (0.41 0.02 0.02) = 0.001% HB2 ASN 69 - HN ALA 34 12.44 +/- 0.90 0.069% * 0.2916% (0.72 0.02 0.02) = 0.000% HB2 ASP- 86 - HN LEU 80 10.05 +/- 0.26 0.225% * 0.0487% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HN LEU 80 12.73 +/- 0.37 0.053% * 0.1479% (0.37 0.02 1.45) = 0.000% QE LYS+ 33 - HN LEU 80 17.17 +/- 1.38 0.010% * 0.1893% (0.47 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.50 +/- 0.44 0.006% * 0.3355% (0.83 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.82 +/- 0.51 0.014% * 0.0544% (0.14 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.21 +/- 1.25 0.007% * 0.1117% (0.28 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.13 +/- 0.40 0.002% * 0.3937% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 22.01 +/- 1.26 0.002% * 0.1000% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.19 +/- 0.61 0.001% * 0.2612% (0.65 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.02, residual support = 45.5: HB2 GLU- 79 - HN LEU 80 2.49 +/- 0.69 99.465% * 94.1746% (0.44 5.02 45.51) = 99.998% kept HG3 GLU- 36 - HN ALA 34 7.26 +/- 0.60 0.439% * 0.2934% (0.34 0.02 0.02) = 0.001% HG2 MET 92 - HN LEU 80 9.75 +/- 0.63 0.069% * 0.2628% (0.30 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 80 13.22 +/- 0.46 0.011% * 0.7551% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.77 +/- 0.26 0.006% * 0.8430% (0.98 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 14.86 +/- 0.21 0.005% * 0.6682% (0.78 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.12 +/- 0.86 0.001% * 0.4186% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 19.01 +/- 0.47 0.001% * 0.3167% (0.37 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 20.73 +/- 0.72 0.001% * 0.2934% (0.34 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.45 +/- 0.52 0.001% * 0.3536% (0.41 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.60 +/- 0.21 0.000% * 0.7460% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.93 +/- 0.64 0.000% * 0.2891% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.70 +/- 0.51 0.000% * 0.2628% (0.30 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 26.00 +/- 0.38 0.000% * 0.3228% (0.37 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.18, residual support = 45.5: HB3 GLU- 79 - HN LEU 80 2.76 +/- 0.64 92.520% * 97.1486% (0.78 5.18 45.51) = 99.984% kept QB GLU- 36 - HN ALA 34 5.55 +/- 0.25 2.319% * 0.3869% (0.80 0.02 0.02) = 0.010% QB GLN 32 - HN ALA 34 5.11 +/- 0.10 3.832% * 0.0846% (0.17 0.02 0.02) = 0.004% HB3 GLU- 29 - HN ALA 34 7.57 +/- 0.32 0.387% * 0.2352% (0.49 0.02 0.02) = 0.001% HB VAL 24 - HN LEU 80 7.22 +/- 1.05 0.759% * 0.0963% (0.20 0.02 10.95) = 0.001% HG3 GLU- 100 - HN ALA 34 10.54 +/- 0.70 0.049% * 0.2352% (0.49 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.32 +/- 0.61 0.095% * 0.0846% (0.17 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 13.82 +/- 0.44 0.011% * 0.1336% (0.28 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 15.15 +/- 0.36 0.006% * 0.2106% (0.44 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 14.62 +/- 0.22 0.007% * 0.1076% (0.22 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 14.67 +/- 0.64 0.007% * 0.0758% (0.16 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 19.41 +/- 0.83 0.001% * 0.4191% (0.87 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.78 +/- 0.38 0.005% * 0.0758% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.47 +/- 0.36 0.001% * 0.3465% (0.72 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 24.78 +/- 0.34 0.000% * 0.2106% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 24.35 +/- 0.63 0.000% * 0.1491% (0.31 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1308 (0.43, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 0.272, residual support = 0.543: QG1 VAL 75 - HN LEU 80 3.53 +/- 1.05 99.662% * 78.7270% (0.68 0.27 0.54) = 99.972% kept QG1 VAL 75 - HN ALA 34 12.11 +/- 0.44 0.310% * 6.4663% (0.76 0.02 0.02) = 0.026% QD1 LEU 115 - HN LEU 80 18.46 +/- 0.42 0.018% * 6.9959% (0.82 0.02 0.02) = 0.002% QD1 LEU 115 - HN ALA 34 20.46 +/- 0.37 0.009% * 7.8107% (0.92 0.02 0.02) = 0.001% Distance limit 4.81 A violated in 4 structures by 0.15 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.258, support = 7.29, residual support = 80.2: QD1 LEU 80 - HN LEU 80 2.72 +/- 0.66 70.887% * 31.0597% (0.18 7.49 80.20) = 63.547% kept QD2 LEU 80 - HN LEU 80 3.55 +/- 0.32 19.332% * 65.2289% (0.40 6.94 80.20) = 36.396% kept QG2 VAL 41 - HN ALA 34 3.95 +/- 0.46 7.604% * 0.1596% (0.34 0.02 9.38) = 0.035% QD1 LEU 73 - HN ALA 34 4.91 +/- 0.28 1.935% * 0.3909% (0.83 0.02 0.02) = 0.022% QD2 LEU 98 - HN ALA 34 7.28 +/- 0.34 0.175% * 0.0926% (0.20 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 80 10.46 +/- 0.48 0.020% * 0.3501% (0.75 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 11.72 +/- 0.26 0.009% * 0.2098% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.28 +/- 0.55 0.012% * 0.1167% (0.25 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 14.28 +/- 0.42 0.003% * 0.3909% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.83 +/- 1.08 0.002% * 0.4197% (0.89 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 12.72 +/- 0.44 0.006% * 0.1430% (0.30 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 12.44 +/- 0.30 0.007% * 0.0830% (0.18 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.18 +/- 0.34 0.001% * 0.3501% (0.75 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 13.67 +/- 0.80 0.005% * 0.0926% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.12 +/- 0.75 0.001% * 0.3759% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.82 +/- 0.39 0.000% * 0.2278% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.73 +/- 0.29 0.000% * 0.2040% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.04 +/- 0.67 0.000% * 0.1045% (0.22 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1310 (0.82, 8.08, 121.56 ppm): 6 chemical-shift based assignments, quality = 0.472, support = 0.0187, residual support = 0.0187: HB3 LEU 104 - HN ALA 34 15.37 +/- 0.44 66.573% * 7.0378% (0.22 0.02 0.02) = 43.964% kept QD2 LEU 123 - HN ALA 34 22.01 +/- 0.51 7.739% * 31.5414% (1.00 0.02 0.02) = 22.905% kept HG3 LYS+ 121 - HN ALA 34 19.66 +/- 0.73 15.563% * 14.1725% (0.45 0.02 0.02) = 20.696% kept QD2 LEU 123 - HN LEU 80 27.01 +/- 0.40 2.273% * 28.2508% (0.89 0.02 0.02) = 6.026% kept HG3 LYS+ 121 - HN LEU 80 25.94 +/- 0.79 2.943% * 12.6939% (0.40 0.02 0.02) = 3.505% HB3 LEU 104 - HN LEU 80 23.74 +/- 0.29 4.910% * 6.3036% (0.20 0.02 0.02) = 2.904% Distance limit 4.67 A violated in 20 structures by 9.88 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.74, support = 5.94, residual support = 43.1: QB LYS+ 33 - HN ALA 34 2.78 +/- 0.13 96.616% * 93.4069% (0.74 5.94 43.11) = 99.990% kept QB LYS+ 81 - HN LEU 80 5.58 +/- 0.15 1.543% * 0.4011% (0.94 0.02 28.95) = 0.007% HB3 GLN 30 - HN ALA 34 5.49 +/- 0.14 1.682% * 0.1366% (0.32 0.02 0.25) = 0.003% HB3 LYS+ 38 - HN ALA 34 8.95 +/- 0.16 0.089% * 0.2016% (0.47 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 10.63 +/- 0.33 0.033% * 0.1118% (0.26 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 14.02 +/- 0.38 0.006% * 0.3940% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.69 +/- 0.36 0.011% * 0.1653% (0.39 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.43 +/- 0.52 0.002% * 0.3803% (0.89 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.51 +/- 0.42 0.003% * 0.2662% (0.63 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 17.12 +/- 0.33 0.002% * 0.4020% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.41 +/- 0.46 0.002% * 0.2883% (0.68 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.91 +/- 0.30 0.002% * 0.3324% (0.78 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 16.32 +/- 0.49 0.002% * 0.2540% (0.60 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 18.41 +/- 0.50 0.001% * 0.3358% (0.79 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.40 +/- 0.27 0.001% * 0.3072% (0.72 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.68 +/- 0.33 0.001% * 0.3316% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.47 +/- 0.43 0.001% * 0.3219% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 20.96 +/- 0.50 0.001% * 0.3487% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.92 +/- 0.51 0.000% * 0.3258% (0.77 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 24.06 +/- 0.39 0.000% * 0.2540% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 25.81 +/- 0.47 0.000% * 0.2438% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.22 +/- 0.41 0.000% * 0.3072% (0.72 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 22.51 +/- 0.60 0.000% * 0.0924% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.69 +/- 0.45 0.000% * 0.2776% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 24.17 +/- 0.51 0.000% * 0.0620% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 25.56 +/- 0.31 0.000% * 0.0513% (0.12 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1312 (1.29, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.241, support = 3.71, residual support = 25.3: O QB ALA 34 - HN ALA 34 2.04 +/- 0.08 99.587% * 91.6673% (0.24 3.71 25.33) = 99.994% kept QG2 THR 77 - HN LEU 80 5.41 +/- 0.06 0.289% * 1.5495% (0.76 0.02 0.27) = 0.005% QG2 THR 23 - HN LEU 80 6.74 +/- 0.55 0.089% * 1.2518% (0.61 0.02 8.11) = 0.001% HG2 LYS+ 38 - HN ALA 34 8.01 +/- 0.26 0.028% * 0.2469% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 12.22 +/- 0.15 0.002% * 0.7956% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.42 +/- 0.39 0.001% * 1.0350% (0.51 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 15.84 +/- 0.20 0.000% * 1.2812% (0.63 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.01 +/- 0.29 0.001% * 0.5973% (0.29 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.00 +/- 0.20 0.001% * 0.3389% (0.17 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 16.75 +/- 0.29 0.000% * 0.6578% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.42 +/- 0.29 0.000% * 0.2802% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 24.79 +/- 0.57 0.000% * 0.2986% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.43, 8.09, 121.65 ppm): 28 chemical-shift based assignments, quality = 0.656, support = 6.8, residual support = 80.2: HG LEU 80 - HN LEU 80 3.12 +/- 1.11 57.085% * 71.6063% (0.76 6.81 80.20) = 79.564% kept O HB2 LEU 80 - HN LEU 80 3.19 +/- 0.58 42.479% * 24.7138% (0.26 6.77 80.20) = 20.434% kept HG LEU 73 - HN ALA 34 6.93 +/- 0.26 0.279% * 0.1814% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HN ALA 34 10.00 +/- 0.83 0.034% * 0.1492% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 10.33 +/- 0.70 0.030% * 0.0741% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 9.56 +/- 0.30 0.048% * 0.0405% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 12.74 +/- 0.37 0.008% * 0.2194% (0.79 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.48 +/- 0.58 0.005% * 0.2167% (0.78 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 14.26 +/- 0.24 0.004% * 0.2007% (0.72 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 15.44 +/- 0.90 0.004% * 0.1739% (0.63 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.51 +/- 0.34 0.002% * 0.1804% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 15.41 +/- 1.08 0.002% * 0.1577% (0.57 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 17.26 +/- 0.65 0.001% * 0.2484% (0.89 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.97 +/- 0.83 0.001% * 0.2095% (0.75 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 14.71 +/- 1.13 0.004% * 0.0541% (0.20 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 17.51 +/- 0.37 0.001% * 0.2054% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 13.79 +/- 0.17 0.005% * 0.0335% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 15.74 +/- 0.37 0.002% * 0.0604% (0.22 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 21.97 +/- 0.50 0.000% * 0.2620% (0.94 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 20.53 +/- 0.29 0.000% * 0.1659% (0.60 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 23.18 +/- 0.53 0.000% * 0.2534% (0.91 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 21.17 +/- 0.92 0.000% * 0.0896% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 20.97 +/- 0.30 0.000% * 0.0896% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 19.21 +/- 1.33 0.001% * 0.0380% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 25.03 +/- 0.71 0.000% * 0.1907% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 22.16 +/- 0.50 0.000% * 0.0741% (0.27 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 23.21 +/- 0.57 0.000% * 0.0655% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 25.28 +/- 0.55 0.000% * 0.0460% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.747, support = 0.766, residual support = 8.7: QG1 VAL 41 - HN ALA 34 4.35 +/- 0.16 60.759% * 48.1100% (0.78 0.75 9.38) = 88.983% kept HG LEU 31 - HN ALA 34 6.07 +/- 0.29 8.590% * 39.5452% (0.51 0.95 3.41) = 10.341% kept QD2 LEU 73 - HN ALA 34 5.41 +/- 0.34 17.241% * 0.6259% (0.38 0.02 0.02) = 0.328% QG2 THR 46 - HN LEU 80 6.18 +/- 0.24 7.536% * 0.9432% (0.57 0.02 0.02) = 0.216% QG1 VAL 43 - HN ALA 34 7.96 +/- 0.57 1.711% * 1.1869% (0.72 0.02 0.02) = 0.062% QD1 ILE 19 - HN ALA 34 7.28 +/- 0.27 2.855% * 0.3575% (0.22 0.02 0.02) = 0.031% QG1 VAL 43 - HN LEU 80 10.52 +/- 0.26 0.309% * 1.4356% (0.87 0.02 0.02) = 0.014% QG2 VAL 18 - HN LEU 80 11.18 +/- 0.33 0.212% * 1.1292% (0.69 0.02 0.02) = 0.007% QD2 LEU 73 - HN LEU 80 11.52 +/- 0.36 0.181% * 0.7570% (0.46 0.02 0.02) = 0.004% QG2 VAL 18 - HN ALA 34 11.97 +/- 0.13 0.140% * 0.9337% (0.57 0.02 0.02) = 0.004% HG LEU 31 - HN LEU 80 12.52 +/- 0.58 0.110% * 1.0060% (0.61 0.02 0.02) = 0.003% QG1 VAL 41 - HN LEU 80 14.26 +/- 0.64 0.052% * 1.5517% (0.94 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 12.81 +/- 0.27 0.094% * 0.4324% (0.26 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 34 11.95 +/- 0.42 0.144% * 0.2252% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 15.96 +/- 0.70 0.026% * 0.7799% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 15.92 +/- 0.24 0.025% * 0.3878% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 19.04 +/- 0.21 0.009% * 0.3206% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 20.15 +/- 0.33 0.006% * 0.2723% (0.17 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.94, residual support = 80.2: QD2 LEU 80 - HN LEU 80 3.55 +/- 0.32 79.380% * 97.3302% (0.85 6.94 80.20) = 99.951% kept QD1 LEU 73 - HN ALA 34 4.91 +/- 0.28 12.206% * 0.2534% (0.77 0.02 0.02) = 0.040% QG1 VAL 83 - HN LEU 80 5.45 +/- 0.47 8.007% * 0.0780% (0.24 0.02 0.02) = 0.008% QD1 LEU 73 - HN LEU 80 10.46 +/- 0.48 0.133% * 0.3065% (0.93 0.02 0.02) = 0.001% QD2 LEU 80 - HN ALA 34 11.72 +/- 0.26 0.067% * 0.2319% (0.70 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.28 +/- 0.55 0.086% * 0.1776% (0.54 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 14.28 +/- 0.42 0.021% * 0.2534% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.90 +/- 0.43 0.059% * 0.0645% (0.20 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.18 +/- 0.34 0.009% * 0.3065% (0.93 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.83 +/- 1.08 0.019% * 0.1159% (0.35 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.73 +/- 0.29 0.003% * 0.2886% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.12 +/- 0.75 0.005% * 0.1402% (0.42 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.82 +/- 0.39 0.003% * 0.2386% (0.72 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.04 +/- 0.67 0.003% * 0.2148% (0.65 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.272, residual support = 0.543: QG1 VAL 75 - HN LEU 80 3.53 +/- 1.05 99.662% * 87.2566% (0.46 0.27 0.54) = 99.980% kept QG1 VAL 75 - HN ALA 34 12.11 +/- 0.44 0.310% * 5.3075% (0.38 0.02 0.02) = 0.019% QD1 LEU 115 - HN LEU 80 18.46 +/- 0.42 0.018% * 4.0704% (0.29 0.02 0.02) = 0.001% QD1 LEU 115 - HN ALA 34 20.46 +/- 0.37 0.009% * 3.3655% (0.24 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 4 structures by 0.19 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.626, support = 3.52, residual support = 25.3: O HA ALA 34 - HN ALA 34 2.80 +/- 0.02 96.039% * 91.8820% (0.63 3.52 25.33) = 99.988% kept HA LYS+ 81 - HN LEU 80 4.92 +/- 0.06 3.228% * 0.2436% (0.29 0.02 28.95) = 0.009% HA ASN 28 - HN ALA 34 7.52 +/- 0.08 0.255% * 0.6173% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.07 +/- 0.03 0.369% * 0.1453% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 11.45 +/- 2.08 0.034% * 0.3958% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.36 +/- 0.30 0.013% * 0.7466% (0.89 0.02 1.45) = 0.000% HA THR 26 - HN ALA 34 10.19 +/- 0.19 0.041% * 0.1143% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 12.06 +/- 0.20 0.015% * 0.1382% (0.17 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 18.58 +/- 0.37 0.001% * 0.6593% (0.79 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.10 +/- 0.33 0.001% * 0.6320% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.71 +/- 0.30 0.000% * 0.7286% (0.87 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.83 +/- 0.32 0.000% * 0.6024% (0.72 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 22.20 +/- 2.59 0.000% * 0.4787% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.06 +/- 0.31 0.001% * 0.2014% (0.24 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 24.15 +/- 1.13 0.000% * 0.4739% (0.57 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 23.92 +/- 0.44 0.000% * 0.3539% (0.42 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 27.36 +/- 0.40 0.000% * 0.5451% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.79 +/- 0.48 0.000% * 0.2926% (0.35 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 23.95 +/- 0.38 0.000% * 0.1757% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 33.57 +/- 0.83 0.000% * 0.5731% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1318 (3.60, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.571, support = 1.16, residual support = 3.26: HA LEU 31 - HN ALA 34 3.33 +/- 0.12 74.409% * 86.0872% (0.60 1.21 3.41) = 95.612% kept HA THR 77 - HN LEU 80 3.99 +/- 0.11 25.581% * 11.4922% (0.36 0.27 0.27) = 4.388% HA LEU 31 - HN LEU 80 15.39 +/- 0.38 0.008% * 1.7216% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 18.97 +/- 0.25 0.002% * 0.6990% (0.29 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.582, support = 3.7, residual support = 18.0: HB2 ASP- 76 - HN LEU 80 3.77 +/- 0.48 72.918% * 34.1429% (0.57 2.88 3.79) = 63.719% kept QE LYS+ 33 - HN ALA 34 4.75 +/- 0.39 22.364% * 63.3099% (0.60 5.13 43.11) = 36.238% kept HB2 ASP- 78 - HN LEU 80 6.32 +/- 0.40 4.006% * 0.3827% (0.93 0.02 0.02) = 0.039% HB2 ASN 28 - HN ALA 34 9.41 +/- 0.17 0.322% * 0.2088% (0.51 0.02 0.02) = 0.002% HB2 ASP- 86 - HN LEU 80 10.05 +/- 0.26 0.225% * 0.1086% (0.26 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.73 +/- 0.37 0.053% * 0.2526% (0.61 0.02 1.45) = 0.000% HB2 ASN 69 - HN ALA 34 12.44 +/- 0.90 0.069% * 0.1571% (0.38 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.17 +/- 1.38 0.010% * 0.2984% (0.72 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.82 +/- 0.51 0.014% * 0.0898% (0.22 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.50 +/- 0.44 0.006% * 0.1958% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.21 +/- 1.25 0.007% * 0.1571% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.13 +/- 0.40 0.002% * 0.3164% (0.77 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 22.01 +/- 1.26 0.002% * 0.1900% (0.46 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.19 +/- 0.61 0.001% * 0.1900% (0.46 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.02, residual support = 45.5: HB2 GLU- 79 - HN LEU 80 2.49 +/- 0.69 99.465% * 94.9806% (0.46 5.02 45.51) = 99.999% kept HG3 GLU- 36 - HN ALA 34 7.26 +/- 0.60 0.439% * 0.2191% (0.27 0.02 0.02) = 0.001% HG2 MET 92 - HN LEU 80 9.75 +/- 0.63 0.069% * 0.2650% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 80 13.22 +/- 0.46 0.011% * 0.7615% (0.93 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 14.86 +/- 0.21 0.005% * 0.6739% (0.82 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.77 +/- 0.26 0.006% * 0.6296% (0.77 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 19.01 +/- 0.47 0.001% * 0.3194% (0.39 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.12 +/- 0.86 0.001% * 0.3127% (0.38 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 20.73 +/- 0.72 0.001% * 0.2191% (0.27 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.45 +/- 0.52 0.001% * 0.2641% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.93 +/- 0.64 0.000% * 0.2916% (0.36 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 26.60 +/- 0.21 0.000% * 0.5572% (0.68 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.70 +/- 0.51 0.000% * 0.2650% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 26.00 +/- 0.38 0.000% * 0.2411% (0.29 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.782, support = 6.84, residual support = 43.1: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.00 76.546% * 95.9246% (0.78 6.84 43.11) = 99.968% kept HA GLN 32 - HN ALA 34 4.79 +/- 0.06 14.603% * 0.0779% (0.22 0.02 0.02) = 0.015% HA GLU- 29 - HN ALA 34 6.88 +/- 0.26 1.692% * 0.2705% (0.75 0.02 0.02) = 0.006% HB2 SER 37 - HN ALA 34 5.91 +/- 0.69 5.405% * 0.0624% (0.17 0.02 0.56) = 0.005% HB2 SER 82 - HN LEU 80 7.80 +/- 0.64 0.892% * 0.3041% (0.85 0.02 0.02) = 0.004% HA VAL 70 - HN ALA 34 8.84 +/- 0.39 0.386% * 0.2432% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 9.07 +/- 0.25 0.318% * 0.1784% (0.50 0.02 0.02) = 0.001% HA VAL 18 - HN ALA 34 12.10 +/- 0.17 0.056% * 0.2652% (0.74 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 15.46 +/- 0.25 0.013% * 0.3272% (0.91 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 12.88 +/- 0.22 0.039% * 0.1046% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 15.57 +/- 0.31 0.012% * 0.3207% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 14.54 +/- 0.52 0.019% * 0.0523% (0.15 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.13 +/- 0.79 0.004% * 0.2514% (0.70 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.19 +/- 0.38 0.003% * 0.3391% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.31 +/- 0.25 0.002% * 0.2941% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.39 +/- 0.35 0.005% * 0.0943% (0.26 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 20.62 +/- 0.32 0.002% * 0.0865% (0.24 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.04 +/- 0.30 0.001% * 0.2941% (0.82 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 25.45 +/- 0.44 0.001% * 0.2432% (0.68 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.21 +/- 0.33 0.001% * 0.1475% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.55 +/- 0.85 0.001% * 0.0755% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.87 +/- 0.77 0.000% * 0.0433% (0.12 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 0.0192, residual support = 0.156: HN GLN 30 - HN ALA 34 5.94 +/- 0.14 79.315% * 5.3388% (0.17 0.02 0.25) = 58.727% kept HN GLU- 29 - HN ALA 34 8.07 +/- 0.17 12.600% * 18.4898% (0.61 0.02 0.02) = 32.310% kept HN ASP- 86 - HN LEU 80 9.17 +/- 0.17 5.964% * 6.0789% (0.20 0.02 0.02) = 5.028% kept HN GLU- 29 - HN LEU 80 12.76 +/- 0.25 0.820% * 16.5608% (0.54 0.02 0.02) = 1.882% HN VAL 18 - HN ALA 34 14.64 +/- 0.17 0.358% * 22.1363% (0.72 0.02 0.02) = 1.100% HN GLN 30 - HN LEU 80 13.13 +/- 0.25 0.689% * 4.7818% (0.16 0.02 0.02) = 0.457% HN VAL 18 - HN LEU 80 17.10 +/- 0.38 0.141% * 19.8269% (0.65 0.02 0.02) = 0.389% T HN ASP- 86 - HN ALA 34 17.75 +/- 0.42 0.113% * 6.7869% (0.22 0.02 0.02) = 0.106% Distance limit 3.96 A violated in 20 structures by 1.77 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.207, support = 0.0189, residual support = 0.145: HN GLN 30 - HN ALA 34 5.94 +/- 0.14 79.315% * 3.7410% (0.11 0.02 0.25) = 54.476% kept HN GLU- 29 - HN ALA 34 8.07 +/- 0.17 12.600% * 14.5433% (0.41 0.02 0.02) = 33.642% kept HN ASP- 86 - HN LEU 80 9.17 +/- 0.17 5.964% * 5.8551% (0.17 0.02 0.02) = 6.411% kept HN GLU- 29 - HN LEU 80 12.76 +/- 0.25 0.820% * 17.5897% (0.50 0.02 0.02) = 2.647% HN VAL 18 - HN ALA 34 14.64 +/- 0.17 0.358% * 22.1344% (0.63 0.02 0.02) = 1.457% HN VAL 18 - HN LEU 80 17.10 +/- 0.38 0.141% * 26.7708% (0.76 0.02 0.02) = 0.695% HN GLN 30 - HN LEU 80 13.13 +/- 0.25 0.689% * 4.5246% (0.13 0.02 0.02) = 0.572% T HN ASP- 86 - HN ALA 34 17.75 +/- 0.42 0.113% * 4.8411% (0.14 0.02 0.02) = 0.100% Distance limit 3.95 A violated in 20 structures by 1.79 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.93, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.61 +/- 0.05 99.992% * 96.8410% (0.54 3.93 18.32) = 100.000% kept HN ALA 12 - HN ALA 34 17.80 +/- 2.47 0.002% * 0.7165% (0.78 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.85 +/- 0.13 0.004% * 0.2216% (0.24 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 19.18 +/- 0.38 0.001% * 0.5966% (0.65 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.26 +/- 0.22 0.001% * 0.2681% (0.29 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 22.04 +/- 0.28 0.000% * 0.2681% (0.29 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 28.64 +/- 2.27 0.000% * 0.8666% (0.94 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.94 +/- 0.36 0.000% * 0.2216% (0.24 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 5.03, residual support = 29.0: HN LYS+ 81 - HN LEU 80 3.69 +/- 0.06 99.006% * 98.6188% (0.94 5.03 28.95) = 99.999% kept HE3 TRP 27 - HN LEU 80 9.16 +/- 0.43 0.454% * 0.0611% (0.15 0.02 9.40) = 0.000% HE3 TRP 27 - HN ALA 34 8.98 +/- 0.21 0.482% * 0.0505% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.55 +/- 0.25 0.027% * 0.3549% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 15.51 +/- 0.20 0.018% * 0.2934% (0.70 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.97 +/- 0.39 0.004% * 0.3243% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.85 +/- 0.37 0.008% * 0.1345% (0.32 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.60 +/- 0.36 0.001% * 0.1627% (0.39 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.599, support = 1.82, residual support = 3.38: HG2 LYS+ 111 - HN GLU- 114 5.25 +/- 0.29 56.382% * 65.4793% (0.73 1.54 4.08) = 77.759% kept HB2 LYS+ 112 - HN GLU- 114 5.51 +/- 0.16 42.166% * 25.0141% (0.15 2.78 0.91) = 22.216% kept HB2 LEU 63 - HN GLU- 114 12.44 +/- 0.57 0.335% * 1.1443% (0.98 0.02 0.02) = 0.008% HB3 PRO 93 - HN GLU- 114 12.59 +/- 0.31 0.297% * 0.8922% (0.76 0.02 0.02) = 0.006% HB3 ASP- 44 - HN GLU- 114 13.61 +/- 0.42 0.189% * 1.1675% (1.00 0.02 0.02) = 0.005% HG3 LYS+ 106 - HN GLU- 114 12.04 +/- 0.65 0.420% * 0.2599% (0.22 0.02 0.02) = 0.002% QB ALA 84 - HN GLU- 114 15.86 +/- 0.31 0.076% * 0.9348% (0.80 0.02 0.02) = 0.001% QB ALA 124 - HN GLU- 114 16.89 +/- 0.62 0.054% * 1.1267% (0.97 0.02 0.02) = 0.001% HG LEU 98 - HN GLU- 114 16.99 +/- 0.83 0.053% * 1.0470% (0.90 0.02 0.02) = 0.001% HB3 LEU 80 - HN GLU- 114 22.21 +/- 0.54 0.010% * 1.0777% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLU- 114 21.77 +/- 0.46 0.011% * 0.5234% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLU- 114 25.64 +/- 0.64 0.004% * 0.9348% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLU- 114 28.40 +/- 0.52 0.002% * 0.3982% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 773 with multiple volume contributions : 190 eliminated by violation filter : 52 Peaks: selected : 1094 without assignment : 68 with assignment : 1026 with unique assignment : 854 with multiple assignment : 172 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 897 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.8 HN ALA 57 3.9 HN ASP- 62 2.7 HN LEU 80 3.1 HN LYS+ 102 3.9 Peak 1 (4.29, 4.29, 56.56 ppm): 2 diagonal assignments: * HA MET 11 - HA MET 11 (1.00) kept HA GLU- 14 - HA GLU- 14 (0.16) kept Peak 4 (2.08, 4.29, 56.56 ppm): 16 chemical-shift based assignments, quality = 0.706, support = 3.5, residual support = 46.2: * O T HG2 MET 11 - HA MET 11 3.59 +/- 0.62 23.602% * 75.9285% (1.00 4.00 47.25) = 51.699% kept O T HB2 GLU- 14 - HA GLU- 14 2.80 +/- 0.18 76.173% * 21.9790% (0.39 2.96 45.03) = 48.300% kept T HB2 GLU- 14 - HA MET 11 9.95 +/- 1.39 0.067% * 0.3788% (1.00 0.02 0.02) = 0.001% T HG2 MET 11 - HA GLU- 14 9.68 +/- 1.84 0.088% * 0.1490% (0.39 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 9.35 +/- 0.96 0.064% * 0.0414% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 14.97 +/- 2.56 0.005% * 0.1056% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.35 +/- 0.59 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 30.69 +/- 3.08 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 22.13 +/- 0.61 0.000% * 0.0612% (0.16 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.23 +/- 0.63 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 30.25 +/- 2.02 0.000% * 0.1561% (0.41 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 35.25 +/- 2.16 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 28.11 +/- 0.68 0.000% * 0.0261% (0.07 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 35.79 +/- 2.78 0.000% * 0.0665% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 29.62 +/- 0.55 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 37.36 +/- 1.72 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 5 (1.92, 4.29, 56.56 ppm): 14 chemical-shift based assignments, quality = 0.8, support = 3.67, residual support = 46.5: * O T HG3 MET 11 - HA MET 11 3.23 +/- 0.69 36.916% * 77.2598% (1.00 4.00 47.25) = 68.128% kept O T HB3 GLU- 14 - HA GLU- 14 2.84 +/- 0.17 62.930% * 21.2028% (0.37 2.96 45.03) = 31.871% kept T HB3 GLU- 14 - HA MET 11 10.24 +/- 1.65 0.069% * 0.3654% (0.95 0.02 0.02) = 0.001% T HG3 MET 11 - HA GLU- 14 9.61 +/- 1.59 0.075% * 0.1516% (0.39 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 13.71 +/- 0.89 0.006% * 0.0265% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 15.86 +/- 0.92 0.002% * 0.0468% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 20.38 +/- 2.43 0.001% * 0.0677% (0.18 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.74 +/- 1.64 0.000% * 0.1192% (0.31 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 21.88 +/- 0.62 0.000% * 0.1041% (0.27 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.89 +/- 0.62 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.42 +/- 1.73 0.000% * 0.2654% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.02 +/- 3.24 0.000% * 0.1732% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 26.31 +/- 0.69 0.000% * 0.0421% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 34.30 +/- 2.10 0.000% * 0.1074% (0.28 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.776, support = 3.72, residual support = 46.6: * O T HA MET 11 - HG2 MET 11 3.59 +/- 0.62 22.932% * 85.7585% (1.00 4.00 47.25) = 73.522% kept O T HA GLU- 14 - HB2 GLU- 14 2.80 +/- 0.18 72.484% * 9.7605% (0.15 2.96 45.03) = 26.449% kept HA ALA 12 - HG2 MET 11 5.10 +/- 0.75 3.152% * 0.2256% (0.53 0.02 12.14) = 0.027% HA ALA 12 - HB2 GLU- 14 7.52 +/- 1.09 0.346% * 0.0845% (0.20 0.02 0.02) = 0.001% T HA GLU- 14 - HG2 MET 11 9.68 +/- 1.84 0.084% * 0.1763% (0.41 0.02 0.02) = 0.001% HA1 GLY 51 - HB2 ARG+ 54 6.22 +/- 0.60 0.862% * 0.0156% (0.04 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 9.95 +/- 1.39 0.063% * 0.1606% (0.37 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 9.13 +/- 0.19 0.063% * 0.0064% (0.01 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 14.69 +/- 1.19 0.004% * 0.0782% (0.18 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 19.91 +/- 2.42 0.001% * 0.2087% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.50 +/- 1.36 0.001% * 0.1602% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.86 +/- 0.36 0.002% * 0.0414% (0.10 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.55 +/- 0.62 0.002% * 0.0406% (0.09 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 26.46 +/- 2.08 0.000% * 0.4278% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 22.67 +/- 1.07 0.000% * 0.1482% (0.35 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.37 +/- 1.86 0.000% * 0.3958% (0.92 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.58 +/- 1.64 0.000% * 0.1574% (0.37 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 24.72 +/- 1.95 0.000% * 0.0909% (0.21 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 20.24 +/- 1.46 0.001% * 0.0248% (0.06 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 33.57 +/- 2.42 0.000% * 0.4203% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 20.53 +/- 0.59 0.000% * 0.0235% (0.05 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 28.45 +/- 1.54 0.000% * 0.1574% (0.37 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.77 +/- 0.70 0.000% * 0.0406% (0.09 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 32.33 +/- 2.94 0.000% * 0.2428% (0.57 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 27.08 +/- 3.20 0.000% * 0.0662% (0.15 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 36.28 +/- 2.38 0.000% * 0.4203% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.21 +/- 1.49 0.000% * 0.0782% (0.18 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 35.76 +/- 2.59 0.000% * 0.2087% (0.49 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 26.67 +/- 0.28 0.000% * 0.0383% (0.09 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 29.86 +/- 1.64 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 37.15 +/- 2.97 0.000% * 0.1609% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.81 +/- 0.62 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 28.11 +/- 0.68 0.000% * 0.0170% (0.04 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 35.79 +/- 2.78 0.000% * 0.0415% (0.10 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 30.97 +/- 0.39 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.54 +/- 1.89 0.000% * 0.0218% (0.05 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.882, support = 3.29, residual support = 46.9: * O T QB MET 11 - HG2 MET 11 2.31 +/- 0.15 52.147% * 80.4444% (1.00 3.31 47.25) = 85.088% kept O T QG GLU- 14 - HB2 GLU- 14 2.37 +/- 0.14 44.843% * 16.3860% (0.21 3.18 45.03) = 14.904% kept T QG GLU- 15 - HB2 GLU- 14 4.99 +/- 1.17 2.915% * 0.1321% (0.27 0.02 0.96) = 0.008% T QG GLU- 14 - HG2 MET 11 9.56 +/- 1.82 0.043% * 0.2750% (0.57 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 8.92 +/- 1.77 0.033% * 0.1819% (0.37 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.06 +/- 1.98 0.010% * 0.3527% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.24 +/- 1.24 0.003% * 0.0885% (0.18 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 19.72 +/- 3.80 0.000% * 0.1823% (0.38 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 15.72 +/- 1.69 0.001% * 0.0683% (0.14 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.51 +/- 1.59 0.000% * 0.1103% (0.23 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.24 +/- 1.94 0.000% * 0.2364% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 15.30 +/- 0.76 0.001% * 0.0285% (0.06 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 14.36 +/- 0.60 0.001% * 0.0176% (0.04 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 14.44 +/- 0.82 0.001% * 0.0145% (0.03 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 24.53 +/- 2.23 0.000% * 0.2946% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.47 +/- 1.18 0.000% * 0.0193% (0.04 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.87 +/- 0.35 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 22.06 +/- 2.18 0.000% * 0.0454% (0.09 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 16.94 +/- 0.29 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 25.42 +/- 1.92 0.000% * 0.0683% (0.14 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 25.40 +/- 1.32 0.000% * 0.0561% (0.12 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 29.74 +/- 2.90 0.000% * 0.1211% (0.25 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 19.64 +/- 0.71 0.000% * 0.0117% (0.02 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 24.55 +/- 0.77 0.000% * 0.0341% (0.07 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 28.10 +/- 1.27 0.000% * 0.0748% (0.15 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 31.68 +/- 1.92 0.000% * 0.1499% (0.31 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 33.35 +/- 2.77 0.000% * 0.1823% (0.38 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 24.63 +/- 1.39 0.000% * 0.0281% (0.06 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.94 +/- 1.01 0.000% * 0.0266% (0.05 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 30.61 +/- 3.29 0.000% * 0.0749% (0.15 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 35.07 +/- 2.05 0.000% * 0.1997% (0.41 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 31.82 +/- 2.96 0.000% * 0.0470% (0.10 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 36.68 +/- 0.80 0.000% * 0.0176% (0.04 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.864, support = 3.79, residual support = 46.8: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.995% * 77.6889% (1.00 4.00 47.25) = 79.008% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.996% * 20.6410% (0.35 3.00 45.03) = 20.992% kept T HB3 GLU- 14 - HG2 MET 11 10.53 +/- 2.09 0.004% * 0.3675% (0.95 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 10.15 +/- 1.77 0.003% * 0.1455% (0.37 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.77 +/- 1.44 0.000% * 0.0255% (0.07 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 12.06 +/- 0.41 0.000% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 12.02 +/- 0.73 0.001% * 0.0104% (0.03 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 15.79 +/- 1.13 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 20.55 +/- 2.47 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 21.69 +/- 2.05 0.000% * 0.1199% (0.31 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 21.49 +/- 1.25 0.000% * 0.0999% (0.26 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 28.31 +/- 3.82 0.000% * 0.1742% (0.45 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 22.68 +/- 1.28 0.000% * 0.0652% (0.17 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 29.23 +/- 1.94 0.000% * 0.2668% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.93 +/- 0.36 0.000% * 0.0258% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 26.06 +/- 1.60 0.000% * 0.0404% (0.10 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 33.92 +/- 2.50 0.000% * 0.1080% (0.28 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 28.21 +/- 1.53 0.000% * 0.0355% (0.09 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 27.55 +/- 0.69 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 35.08 +/- 3.05 0.000% * 0.0376% (0.10 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 25.68 +/- 0.49 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.871, support = 3.84, residual support = 46.9: * O T HA MET 11 - HG3 MET 11 3.23 +/- 0.69 35.819% * 86.5341% (1.00 4.00 47.25) = 84.949% kept O T HA GLU- 14 - HB3 GLU- 14 2.84 +/- 0.17 58.688% * 9.3373% (0.15 2.96 45.03) = 15.018% kept HA ALA 12 - HG3 MET 11 4.95 +/- 0.88 5.092% * 0.2276% (0.53 0.02 12.14) = 0.032% HA ALA 12 - HB3 GLU- 14 7.76 +/- 1.33 0.260% * 0.0808% (0.19 0.02 0.02) = 0.001% T HA GLU- 14 - HG3 MET 11 9.61 +/- 1.59 0.071% * 0.1779% (0.41 0.02 0.02) = 0.000% T HA MET 11 - HB3 GLU- 14 10.24 +/- 1.65 0.063% * 0.1536% (0.36 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 14.58 +/- 1.55 0.005% * 0.0748% (0.17 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 18.29 +/- 1.26 0.001% * 0.1533% (0.35 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 20.13 +/- 2.41 0.001% * 0.2106% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 26.57 +/- 1.76 0.000% * 0.4317% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 22.50 +/- 1.30 0.000% * 0.1418% (0.33 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 29.59 +/- 1.75 0.000% * 0.3994% (0.92 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.37 +/- 1.46 0.000% * 0.1506% (0.35 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 24.54 +/- 1.75 0.000% * 0.0870% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 20.04 +/- 1.42 0.001% * 0.0237% (0.05 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 28.25 +/- 1.46 0.000% * 0.1506% (0.35 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 33.70 +/- 2.27 0.000% * 0.4241% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 32.46 +/- 2.84 0.000% * 0.2450% (0.57 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 27.04 +/- 2.78 0.000% * 0.0668% (0.15 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 36.49 +/- 2.30 0.000% * 0.4241% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 28.02 +/- 1.52 0.000% * 0.0748% (0.17 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 36.02 +/- 2.60 0.000% * 0.2106% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 29.65 +/- 1.51 0.000% * 0.0577% (0.13 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 37.15 +/- 2.65 0.000% * 0.1624% (0.38 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 12 (2.29, 1.92, 30.22 ppm): 22 chemical-shift based assignments, quality = 0.854, support = 3.29, residual support = 46.8: * O T QB MET 11 - HG3 MET 11 2.45 +/- 0.13 45.161% * 81.3740% (1.00 3.31 47.25) = 81.687% kept O T QG GLU- 14 - HB3 GLU- 14 2.39 +/- 0.13 52.406% * 15.7144% (0.20 3.18 45.03) = 18.305% kept T QG GLU- 15 - HB3 GLU- 14 4.89 +/- 0.91 2.296% * 0.1267% (0.26 0.02 0.96) = 0.006% T QB MET 11 - HB3 GLU- 14 9.26 +/- 2.06 0.081% * 0.1744% (0.36 0.02 0.02) = 0.000% T QG GLU- 14 - HG3 MET 11 9.49 +/- 1.82 0.040% * 0.2782% (0.57 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.14 +/- 1.57 0.009% * 0.3568% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.05 +/- 1.17 0.004% * 0.0849% (0.17 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 20.04 +/- 3.85 0.000% * 0.1844% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 16.29 +/- 1.42 0.001% * 0.1058% (0.22 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 15.72 +/- 1.83 0.001% * 0.0655% (0.13 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 20.32 +/- 1.61 0.000% * 0.2392% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 24.61 +/- 1.84 0.000% * 0.2980% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 21.89 +/- 1.98 0.000% * 0.0435% (0.09 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 25.20 +/- 1.67 0.000% * 0.0655% (0.13 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 29.86 +/- 2.81 0.000% * 0.1225% (0.25 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 25.23 +/- 1.31 0.000% * 0.0538% (0.11 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 31.77 +/- 1.62 0.000% * 0.1516% (0.31 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 33.47 +/- 2.61 0.000% * 0.1844% (0.38 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 27.92 +/- 1.18 0.000% * 0.0717% (0.15 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 24.46 +/- 0.84 0.000% * 0.0269% (0.05 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 35.23 +/- 1.87 0.000% * 0.2020% (0.41 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 30.63 +/- 2.70 0.000% * 0.0758% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.864, support = 3.79, residual support = 46.8: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.995% * 77.3690% (1.00 4.00 47.25) = 79.008% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.996% * 20.5560% (0.35 3.00 45.03) = 20.992% kept T HB2 GLU- 14 - HG3 MET 11 10.15 +/- 1.77 0.003% * 0.3860% (1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.53 +/- 2.09 0.004% * 0.1373% (0.36 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 10.36 +/- 1.27 0.002% * 0.0382% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 14.68 +/- 2.66 0.000% * 0.1076% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 23.84 +/- 1.19 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 29.92 +/- 3.20 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 21.88 +/- 1.41 0.000% * 0.0565% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 26.95 +/- 1.44 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 29.87 +/- 2.17 0.000% * 0.1590% (0.41 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 34.81 +/- 2.37 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 28.21 +/- 1.53 0.000% * 0.0241% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 35.08 +/- 3.05 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 29.30 +/- 1.24 0.000% * 0.0186% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 37.10 +/- 1.80 0.000% * 0.0524% (0.14 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.859, support = 3.38, residual support = 46.9: * O T HA MET 11 - QB MET 11 2.35 +/- 0.17 40.129% * 82.7360% (1.00 3.37 47.25) = 83.732% kept O T HA GLU- 14 - QG GLU- 14 2.24 +/- 0.40 57.147% * 11.2795% (0.13 3.45 45.03) = 16.256% kept HA ALA 12 - QB MET 11 4.23 +/- 0.28 1.475% * 0.2581% (0.53 0.02 12.14) = 0.010% T HA GLU- 14 - QB MET 11 8.68 +/- 1.74 0.237% * 0.2017% (0.41 0.02 0.02) = 0.001% T HA GLU- 14 - QG GLU- 15 4.67 +/- 0.62 0.878% * 0.0486% (0.10 0.02 0.96) = 0.001% HA ALA 12 - QG GLU- 14 7.04 +/- 0.63 0.061% * 0.0838% (0.17 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.38 +/- 1.10 0.013% * 0.1592% (0.32 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.77 +/- 1.25 0.023% * 0.0622% (0.13 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 9.24 +/- 1.01 0.015% * 0.0576% (0.12 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.01 +/- 1.55 0.006% * 0.1183% (0.24 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 10.51 +/- 1.41 0.009% * 0.0298% (0.06 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 14.61 +/- 1.10 0.001% * 0.1180% (0.24 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 13.79 +/- 1.19 0.001% * 0.0775% (0.16 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 17.72 +/- 2.05 0.000% * 0.2388% (0.49 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.45 +/- 1.06 0.000% * 0.1589% (0.32 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 16.68 +/- 1.27 0.000% * 0.1092% (0.22 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 17.91 +/- 3.40 0.001% * 0.0322% (0.07 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.83 +/- 1.94 0.000% * 0.4895% (1.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 19.06 +/- 3.77 0.000% * 0.0611% (0.12 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 20.64 +/- 1.23 0.000% * 0.1470% (0.30 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.27 +/- 1.75 0.000% * 0.4529% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.15 +/- 0.44 0.000% * 0.0564% (0.12 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 16.78 +/- 1.61 0.000% * 0.0251% (0.05 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.54 +/- 1.18 0.000% * 0.1561% (0.32 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 21.58 +/- 1.39 0.000% * 0.0901% (0.18 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.17 +/- 1.13 0.000% * 0.1159% (0.24 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 17.78 +/- 0.91 0.000% * 0.0246% (0.05 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 16.71 +/- 0.75 0.000% * 0.0182% (0.04 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 30.10 +/- 2.33 0.000% * 0.4809% (0.98 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.28 +/- 1.32 0.000% * 0.1561% (0.32 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 24.61 +/- 2.77 0.000% * 0.0757% (0.15 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.19 +/- 1.25 0.000% * 0.1159% (0.24 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 21.69 +/- 0.58 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 28.90 +/- 2.79 0.000% * 0.2777% (0.57 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 22.74 +/- 1.10 0.000% * 0.0670% (0.14 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.42 +/- 2.41 0.000% * 0.4809% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.16 +/- 1.35 0.000% * 0.0775% (0.16 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.85 +/- 1.34 0.000% * 0.0576% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 31.87 +/- 2.66 0.000% * 0.2388% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 26.21 +/- 1.07 0.000% * 0.0598% (0.12 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 25.89 +/- 0.64 0.000% * 0.0599% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 23.11 +/- 0.91 0.000% * 0.0298% (0.06 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 33.52 +/- 2.62 0.000% * 0.1841% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 26.07 +/- 0.80 0.000% * 0.0444% (0.09 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 27.11 +/- 0.37 0.000% * 0.0599% (0.12 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.77 +/- 0.62 0.000% * 0.0346% (0.07 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 28.91 +/- 0.96 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.21 +/- 0.46 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 17 (2.29, 2.29, 36.10 ppm): 4 diagonal assignments: * QB MET 11 - QB MET 11 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.18) kept QG GLU- 15 - QG GLU- 15 (0.18) kept HG3 GLU- 36 - HG3 GLU- 36 (0.05) kept Peak 19 (2.08, 2.29, 36.10 ppm): 32 chemical-shift based assignments, quality = 0.857, support = 3.28, residual support = 46.8: * O T HG2 MET 11 - QB MET 11 2.31 +/- 0.15 51.569% * 73.8716% (1.00 3.31 47.25) = 78.921% kept O T HB2 GLU- 14 - QG GLU- 14 2.37 +/- 0.14 44.259% * 22.9812% (0.32 3.18 45.03) = 21.071% kept T HB2 GLU- 14 - QG GLU- 15 4.99 +/- 1.17 2.896% * 0.1073% (0.24 0.02 0.96) = 0.006% HB2 PRO 68 - QG GLU- 15 5.40 +/- 1.34 1.178% * 0.0299% (0.07 0.02 0.02) = 0.001% T HB2 GLU- 14 - QB MET 11 8.92 +/- 1.77 0.033% * 0.4450% (1.00 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 14 9.56 +/- 1.82 0.040% * 0.1447% (0.32 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 11.06 +/- 1.98 0.010% * 0.1075% (0.24 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 9.75 +/- 1.12 0.011% * 0.0402% (0.09 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 13.48 +/- 2.50 0.003% * 0.1240% (0.28 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 15.72 +/- 1.69 0.001% * 0.0555% (0.12 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 19.72 +/- 3.80 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 19.44 +/- 0.77 0.000% * 0.1054% (0.24 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 21.27 +/- 0.75 0.000% * 0.1419% (0.32 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 27.29 +/- 3.11 0.000% * 0.4372% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 18.14 +/- 0.97 0.000% * 0.0442% (0.10 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 19.53 +/- 1.05 0.000% * 0.0595% (0.13 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 23.94 +/- 1.06 0.000% * 0.1419% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 23.11 +/- 0.91 0.000% * 0.1054% (0.24 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 26.92 +/- 2.26 0.000% * 0.1834% (0.41 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 31.36 +/- 2.42 0.000% * 0.4372% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 19.23 +/- 2.00 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 24.94 +/- 1.01 0.000% * 0.0253% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 31.82 +/- 2.96 0.000% * 0.0781% (0.18 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 23.64 +/- 1.16 0.000% * 0.0146% (0.03 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 24.55 +/- 0.77 0.000% * 0.0188% (0.04 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 26.37 +/- 1.05 0.000% * 0.0196% (0.04 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 26.95 +/- 0.60 0.000% * 0.0228% (0.05 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 32.08 +/- 0.45 0.000% * 0.0545% (0.12 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 33.28 +/- 1.90 0.000% * 0.0604% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 32.80 +/- 1.18 0.000% * 0.0545% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 30.28 +/- 0.59 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 36.68 +/- 0.80 0.000% * 0.0097% (0.02 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.823, support = 3.28, residual support = 46.7: * O T HG3 MET 11 - QB MET 11 2.45 +/- 0.13 45.146% * 75.3997% (1.00 3.31 47.25) = 74.498% kept O T HB3 GLU- 14 - QG GLU- 14 2.39 +/- 0.13 52.387% * 22.2383% (0.31 3.18 45.03) = 25.496% kept T HB3 GLU- 14 - QG GLU- 15 4.89 +/- 0.91 2.296% * 0.1038% (0.23 0.02 0.96) = 0.005% T HB3 GLU- 14 - QB MET 11 9.26 +/- 2.06 0.081% * 0.4306% (0.95 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 14 9.49 +/- 1.82 0.040% * 0.1477% (0.32 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.14 +/- 1.57 0.009% * 0.1098% (0.24 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 9.77 +/- 1.30 0.017% * 0.0339% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.40 +/- 1.40 0.006% * 0.0259% (0.06 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.69 +/- 1.43 0.008% * 0.0192% (0.04 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 14.67 +/- 1.14 0.001% * 0.0456% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 15.72 +/- 1.83 0.001% * 0.0537% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.81 +/- 0.36 0.004% * 0.0099% (0.02 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.70 +/- 1.20 0.000% * 0.0754% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 18.22 +/- 2.44 0.000% * 0.0797% (0.18 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.46 +/- 1.58 0.000% * 0.1405% (0.31 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 20.04 +/- 3.85 0.000% * 0.0567% (0.12 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 14.41 +/- 1.26 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.29 +/- 1.18 0.000% * 0.1015% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 18.19 +/- 0.77 0.000% * 0.0492% (0.11 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.81 +/- 3.24 0.000% * 0.2041% (0.45 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.23 +/- 1.89 0.000% * 0.3127% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.09 +/- 0.73 0.000% * 0.0662% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 20.73 +/- 0.31 0.000% * 0.0390% (0.09 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 22.99 +/- 1.14 0.000% * 0.0411% (0.09 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 22.15 +/- 1.01 0.000% * 0.0305% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 30.52 +/- 2.33 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 29.34 +/- 0.59 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 32.04 +/- 1.30 0.000% * 0.0254% (0.06 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.3: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.02 99.996% * 92.4662% (0.82 2.00 12.32) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 14.51 +/- 2.61 0.002% * 0.9247% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 16.66 +/- 1.60 0.001% * 0.8766% (0.78 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 19.27 +/- 1.85 0.000% * 0.8165% (0.72 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 19.71 +/- 1.23 0.000% * 0.8766% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 19.99 +/- 1.71 0.000% * 0.4382% (0.39 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 22.08 +/- 1.81 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 30.71 +/- 2.11 0.000% * 0.7827% (0.69 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 27.25 +/- 2.30 0.000% * 0.2718% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 30.21 +/- 1.17 0.000% * 0.5929% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 28.82 +/- 1.88 0.000% * 0.4019% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 34.89 +/- 1.60 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 28.09 +/- 1.52 0.000% * 0.1323% (0.12 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 2.0, residual support = 12.3: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.02 97.404% * 95.7393% (0.82 2.00 12.32) = 99.990% kept HA MET 11 - QB ALA 12 4.03 +/- 0.26 2.334% * 0.2752% (0.24 0.02 12.14) = 0.007% HA GLU- 14 - QB ALA 12 5.98 +/- 0.72 0.261% * 1.0441% (0.89 0.02 0.02) = 0.003% HA LEU 104 - QB ALA 12 24.12 +/- 1.71 0.000% * 1.0441% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.70 +/- 1.27 0.000% * 0.2457% (0.21 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 28.40 +/- 2.06 0.000% * 0.9898% (0.85 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 26.23 +/- 1.86 0.000% * 0.2752% (0.24 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 26.58 +/- 1.46 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 28.84 +/- 1.81 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.928, support = 1.99, residual support = 10.1: * O T QB SER 13 - HA SER 13 2.42 +/- 0.15 77.326% * 58.1010% (1.00 1.93 7.42) = 85.393% kept O T HB3 SER 37 - HA SER 37 3.01 +/- 0.13 21.883% * 35.1089% (0.51 2.31 25.44) = 14.603% kept HB THR 39 - HA SER 37 5.64 +/- 0.32 0.567% * 0.3205% (0.53 0.02 3.08) = 0.003% HD3 PRO 52 - HA THR 46 7.05 +/- 0.82 0.163% * 0.1241% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.90 +/- 0.28 0.017% * 0.3442% (0.57 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 12.91 +/- 2.99 0.009% * 0.3212% (0.53 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 13.26 +/- 2.09 0.005% * 0.5687% (0.95 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 13.29 +/- 1.72 0.004% * 0.5998% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 13.03 +/- 2.56 0.008% * 0.1671% (0.28 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.29 +/- 0.35 0.014% * 0.0893% (0.15 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.25 +/- 0.30 0.001% * 0.3156% (0.52 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.45 +/- 0.27 0.001% * 0.2207% (0.37 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.36 +/- 0.46 0.000% * 0.3630% (0.60 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.38 +/- 1.35 0.000% * 0.3638% (0.61 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 17.97 +/- 0.20 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.34 +/- 0.59 0.000% * 0.3442% (0.57 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.16 +/- 0.83 0.000% * 0.3646% (0.61 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 25.39 +/- 0.28 0.000% * 0.3039% (0.51 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.26 +/- 0.83 0.000% * 0.2786% (0.46 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.76 +/- 2.64 0.000% * 0.5215% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.15 +/- 0.52 0.000% * 0.1948% (0.32 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.36 +/- 1.72 0.000% * 0.5687% (0.95 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 30.97 +/- 1.91 0.000% * 0.2051% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 32.94 +/- 0.74 0.000% * 0.1096% (0.18 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.928, support = 1.99, residual support = 10.2: * O T HA SER 13 - QB SER 13 2.42 +/- 0.15 77.218% * 57.1329% (1.00 1.93 7.42) = 84.810% kept O T HA SER 37 - HB3 SER 37 3.01 +/- 0.13 21.854% * 36.1414% (0.53 2.31 25.44) = 15.184% kept HA GLU- 15 - QB SER 13 6.46 +/- 0.94 0.354% * 0.5911% (1.00 0.02 0.02) = 0.004% HA ASN 35 - HB3 SER 37 5.85 +/- 0.25 0.410% * 0.1230% (0.21 0.02 0.02) = 0.001% HA LEU 40 - HB3 SER 37 7.68 +/- 0.49 0.083% * 0.5226% (0.88 0.02 0.02) = 0.001% HA GLU- 15 - HB3 SER 37 10.94 +/- 0.58 0.010% * 0.5525% (0.93 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.47 +/- 0.73 0.013% * 0.3347% (0.57 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 12.91 +/- 2.99 0.009% * 0.3347% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 8.79 +/- 0.52 0.038% * 0.0748% (0.13 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 13.26 +/- 2.09 0.005% * 0.5525% (0.93 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 15.39 +/- 2.18 0.002% * 0.5592% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.67 +/- 0.41 0.001% * 0.3128% (0.53 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 16.36 +/- 2.93 0.002% * 0.1316% (0.22 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.98 +/- 1.20 0.000% * 0.5898% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 17.52 +/- 2.23 0.001% * 0.0800% (0.14 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.38 +/- 1.35 0.000% * 0.3824% (0.65 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 24.87 +/- 0.52 0.000% * 0.5513% (0.93 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.34 +/- 0.59 0.000% * 0.3574% (0.60 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 21.62 +/- 1.54 0.000% * 0.2016% (0.34 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 22.11 +/- 0.97 0.000% * 0.1885% (0.32 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 23.98 +/- 0.98 0.000% * 0.1474% (0.25 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 27.11 +/- 0.60 0.000% * 0.1378% (0.23 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.86, 3.86, 64.22 ppm): 2 diagonal assignments: * QB SER 13 - QB SER 13 (1.00) kept HB3 SER 37 - HB3 SER 37 (0.88) kept Peak 34 (4.31, 4.31, 56.62 ppm): 2 diagonal assignments: * HA GLU- 14 - HA GLU- 14 (1.00) kept HA MET 11 - HA MET 11 (0.16) kept Peak 35 (2.08, 4.31, 56.62 ppm): 16 chemical-shift based assignments, quality = 0.914, support = 3.1, residual support = 45.3: * O T HB2 GLU- 14 - HA GLU- 14 2.80 +/- 0.18 76.168% * 63.8135% (1.00 2.96 45.03) = 85.902% kept O T HG2 MET 11 - HA MET 11 3.59 +/- 0.62 23.601% * 33.7987% (0.39 4.00 47.25) = 14.097% kept T HG2 MET 11 - HA GLU- 14 9.68 +/- 1.84 0.088% * 0.4306% (1.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 9.95 +/- 1.39 0.067% * 0.1694% (0.39 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 9.35 +/- 0.96 0.064% * 0.1332% (0.31 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 14.97 +/- 2.56 0.005% * 0.0523% (0.12 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 14.99 +/- 0.95 0.004% * 0.0666% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 23.35 +/- 0.59 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 18.71 +/- 3.20 0.003% * 0.0261% (0.06 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 22.13 +/- 0.61 0.000% * 0.1620% (0.38 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.23 +/- 0.63 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 30.69 +/- 3.08 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 28.11 +/- 0.68 0.000% * 0.0666% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 35.25 +/- 2.16 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 30.25 +/- 2.02 0.000% * 0.0636% (0.15 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 35.79 +/- 2.78 0.000% * 0.0261% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.896, support = 3.44, residual support = 45.3: * O T QG GLU- 14 - HA GLU- 14 2.24 +/- 0.40 57.868% * 79.0831% (1.00 3.45 45.03) = 86.655% kept O T QB MET 11 - HA MET 11 2.35 +/- 0.17 40.962% * 17.1944% (0.22 3.37 47.25) = 13.336% kept T QG GLU- 15 - HA GLU- 14 4.67 +/- 0.62 0.897% * 0.4429% (0.97 0.02 0.96) = 0.008% T QB MET 11 - HA GLU- 14 8.68 +/- 1.74 0.249% * 0.2598% (0.57 0.02 0.02) = 0.001% T QG GLU- 14 - HA MET 11 9.38 +/- 1.10 0.014% * 0.1801% (0.39 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 11.01 +/- 1.55 0.006% * 0.1738% (0.38 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 12.26 +/- 0.58 0.002% * 0.4548% (0.99 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 16.66 +/- 0.73 0.000% * 0.4579% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 14.42 +/- 0.93 0.001% * 0.1416% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 20.51 +/- 1.55 0.000% * 0.1785% (0.39 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 19.69 +/- 3.24 0.000% * 0.0556% (0.12 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 24.08 +/- 0.79 0.000% * 0.3152% (0.69 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 24.86 +/- 1.69 0.000% * 0.1797% (0.39 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 28.56 +/- 0.68 0.000% * 0.4429% (0.97 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 25.83 +/- 0.86 0.000% * 0.1022% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 31.18 +/- 2.73 0.000% * 0.1237% (0.27 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 35.30 +/- 1.84 0.000% * 0.1738% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 33.75 +/- 1.92 0.000% * 0.0401% (0.09 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 38 (4.31, 2.08, 30.50 ppm): 30 chemical-shift based assignments, quality = 0.948, support = 3.02, residual support = 45.2: * O T HA GLU- 14 - HB2 GLU- 14 2.80 +/- 0.18 73.243% * 79.5299% (1.00 2.96 45.03) = 93.833% kept O T HA MET 11 - HG2 MET 11 3.59 +/- 0.62 23.066% * 16.5619% (0.15 4.00 47.25) = 6.154% kept HA ALA 12 - HG2 MET 11 5.10 +/- 0.75 3.185% * 0.1974% (0.37 0.02 12.14) = 0.010% HA ALA 12 - HB2 GLU- 14 7.52 +/- 1.09 0.349% * 0.5272% (0.98 0.02 0.02) = 0.003% T HA GLU- 14 - HG2 MET 11 9.68 +/- 1.84 0.085% * 0.2014% (0.37 0.02 0.02) = 0.000% T HA MET 11 - HB2 GLU- 14 9.95 +/- 1.39 0.064% * 0.2211% (0.41 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.50 +/- 1.36 0.001% * 0.2019% (0.38 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 24.08 +/- 0.88 0.000% * 0.4307% (0.80 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 15.86 +/- 0.36 0.002% * 0.0297% (0.06 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.55 +/- 0.62 0.002% * 0.0244% (0.05 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 28.21 +/- 1.49 0.000% * 0.5331% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 22.67 +/- 1.07 0.000% * 0.1198% (0.22 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.58 +/- 1.64 0.000% * 0.1660% (0.31 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 28.45 +/- 1.54 0.000% * 0.1660% (0.31 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 25.51 +/- 1.42 0.000% * 0.0728% (0.14 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 26.46 +/- 2.08 0.000% * 0.0756% (0.14 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 30.22 +/- 1.98 0.000% * 0.1613% (0.30 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.81 +/- 0.62 0.000% * 0.0784% (0.15 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.77 +/- 0.70 0.000% * 0.0244% (0.05 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 28.11 +/- 0.68 0.000% * 0.0791% (0.15 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 27.51 +/- 0.21 0.000% * 0.0633% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 35.76 +/- 2.59 0.000% * 0.1996% (0.37 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 29.37 +/- 1.86 0.000% * 0.0448% (0.08 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.54 +/- 1.89 0.000% * 0.0775% (0.14 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 33.57 +/- 2.42 0.000% * 0.0622% (0.12 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 26.67 +/- 0.28 0.000% * 0.0176% (0.03 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 24.73 +/- 0.57 0.000% * 0.0107% (0.02 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 36.28 +/- 2.38 0.000% * 0.0622% (0.12 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 33.13 +/- 2.24 0.000% * 0.0273% (0.05 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 35.79 +/- 2.78 0.000% * 0.0325% (0.06 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 39 (2.08, 2.08, 30.50 ppm): 3 diagonal assignments: * HB2 GLU- 14 - HB2 GLU- 14 (1.00) kept HG2 MET 11 - HG2 MET 11 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 40 (2.27, 2.08, 30.50 ppm): 27 chemical-shift based assignments, quality = 0.839, support = 3.21, residual support = 45.5: * O T QG GLU- 14 - HB2 GLU- 14 2.37 +/- 0.14 44.843% * 78.2992% (1.00 3.18 45.03) = 79.554% kept O T QB MET 11 - HG2 MET 11 2.31 +/- 0.15 52.147% * 17.2783% (0.21 3.31 47.25) = 20.415% kept T QG GLU- 15 - HB2 GLU- 14 4.99 +/- 1.17 2.915% * 0.4749% (0.97 0.02 0.96) = 0.031% T QB MET 11 - HB2 GLU- 14 8.92 +/- 1.77 0.033% * 0.2786% (0.57 0.02 0.02) = 0.000% T QG GLU- 14 - HG2 MET 11 9.56 +/- 1.82 0.043% * 0.1843% (0.37 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.06 +/- 1.98 0.010% * 0.1778% (0.36 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.24 +/- 1.24 0.003% * 0.4877% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 13.19 +/- 1.59 0.002% * 0.1519% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.51 +/- 1.59 0.000% * 0.4910% (1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 15.30 +/- 0.76 0.001% * 0.0722% (0.15 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.24 +/- 1.94 0.000% * 0.1826% (0.37 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.47 +/- 1.18 0.000% * 0.0698% (0.14 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 16.94 +/- 0.29 0.000% * 0.0497% (0.10 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 20.04 +/- 3.29 0.000% * 0.0569% (0.12 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 14.33 +/- 0.67 0.001% * 0.0161% (0.03 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.87 +/- 0.35 0.000% * 0.0717% (0.15 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 24.63 +/- 1.39 0.000% * 0.3380% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 28.10 +/- 1.27 0.000% * 0.4749% (0.97 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 24.53 +/- 2.23 0.000% * 0.1839% (0.37 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 25.46 +/- 1.58 0.000% * 0.1096% (0.22 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 24.55 +/- 0.77 0.000% * 0.0698% (0.14 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.94 +/- 1.01 0.000% * 0.0724% (0.15 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 30.61 +/- 3.29 0.000% * 0.1266% (0.26 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 35.07 +/- 2.05 0.000% * 0.1778% (0.36 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 31.82 +/- 2.96 0.000% * 0.0410% (0.08 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 28.90 +/- 0.78 0.000% * 0.0223% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 33.44 +/- 2.35 0.000% * 0.0410% (0.08 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.927, support = 3.44, residual support = 45.2: * O T HA GLU- 14 - QG GLU- 14 2.24 +/- 0.40 57.159% * 83.6982% (1.00 3.45 45.03) = 91.589% kept O T HA MET 11 - QB MET 11 2.35 +/- 0.17 40.144% * 10.9277% (0.13 3.37 47.25) = 8.398% kept T HA GLU- 14 - QG GLU- 15 4.67 +/- 0.62 0.879% * 0.4273% (0.88 0.02 0.96) = 0.007% HA ALA 12 - QB MET 11 4.23 +/- 0.28 1.475% * 0.1545% (0.32 0.02 12.14) = 0.004% T HA GLU- 14 - QB MET 11 8.68 +/- 1.74 0.237% * 0.1576% (0.32 0.02 0.02) = 0.001% HA ALA 12 - QG GLU- 14 7.04 +/- 0.63 0.061% * 0.4761% (0.98 0.02 0.02) = 0.001% HA ALA 12 - QG GLU- 15 8.77 +/- 1.25 0.023% * 0.4189% (0.86 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.38 +/- 1.10 0.013% * 0.1997% (0.41 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 11.01 +/- 1.55 0.006% * 0.1757% (0.36 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 14.61 +/- 1.10 0.001% * 0.1604% (0.33 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 17.41 +/- 1.11 0.000% * 0.3422% (0.70 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.45 +/- 1.06 0.000% * 0.1823% (0.38 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 16.68 +/- 1.27 0.000% * 0.0951% (0.20 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 21.98 +/- 1.07 0.000% * 0.3889% (0.80 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 23.85 +/- 1.34 0.000% * 0.4235% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.16 +/- 1.35 0.000% * 0.4814% (0.99 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 20.64 +/- 1.23 0.000% * 0.1081% (0.22 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.54 +/- 1.18 0.000% * 0.1499% (0.31 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.17 +/- 1.13 0.000% * 0.1319% (0.27 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 20.89 +/- 1.28 0.000% * 0.0578% (0.12 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.19 +/- 1.25 0.000% * 0.1319% (0.27 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.28 +/- 1.32 0.000% * 0.1499% (0.31 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 22.83 +/- 1.33 0.000% * 0.0657% (0.14 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.83 +/- 1.94 0.000% * 0.0592% (0.12 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 27.10 +/- 1.65 0.000% * 0.1262% (0.26 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 31.87 +/- 2.66 0.000% * 0.1562% (0.32 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 26.27 +/- 1.75 0.000% * 0.0351% (0.07 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 30.10 +/- 2.33 0.000% * 0.0486% (0.10 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 32.42 +/- 2.41 0.000% * 0.0486% (0.10 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 29.57 +/- 2.29 0.000% * 0.0213% (0.04 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.27, 2.27, 36.31 ppm): 3 diagonal assignments: * QG GLU- 14 - QG GLU- 14 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 45 (1.92, 2.27, 36.31 ppm): 18 chemical-shift based assignments, quality = 0.85, support = 3.21, residual support = 45.5: * O T HB3 GLU- 14 - QG GLU- 14 2.39 +/- 0.13 52.398% * 73.3667% (1.00 3.18 45.03) = 78.394% kept O T HG3 MET 11 - QB MET 11 2.45 +/- 0.13 45.156% * 23.4424% (0.31 3.31 47.25) = 21.587% kept T HB3 GLU- 14 - QG GLU- 15 4.89 +/- 0.91 2.296% * 0.4057% (0.88 0.02 0.96) = 0.019% T HG3 MET 11 - QG GLU- 14 9.49 +/- 1.82 0.040% * 0.4362% (0.95 0.02 0.02) = 0.000% T HB3 GLU- 14 - QB MET 11 9.26 +/- 2.06 0.081% * 0.1496% (0.32 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.14 +/- 1.57 0.009% * 0.3837% (0.83 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 9.77 +/- 1.30 0.017% * 0.1975% (0.43 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 14.67 +/- 1.14 0.001% * 0.2244% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 16.70 +/- 1.20 0.000% * 0.3519% (0.76 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.29 +/- 1.18 0.000% * 0.3999% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 18.19 +/- 0.77 0.000% * 0.1128% (0.24 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.09 +/- 0.73 0.000% * 0.1282% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 19.46 +/- 1.58 0.000% * 0.0728% (0.16 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 22.15 +/- 1.01 0.000% * 0.0626% (0.14 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 22.99 +/- 1.14 0.000% * 0.0711% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.23 +/- 1.89 0.000% * 0.1298% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.81 +/- 3.24 0.000% * 0.0416% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 30.52 +/- 2.33 0.000% * 0.0231% (0.05 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 1.94, residual support = 9.64: * O T QG GLU- 15 - HA GLU- 15 2.50 +/- 0.52 96.668% * 89.3314% (1.00 1.94 9.65) = 99.966% kept T QG GLU- 14 - HA GLU- 15 4.76 +/- 0.70 3.078% * 0.8872% (0.97 0.02 0.96) = 0.032% HB3 PHE 72 - HA GLU- 15 8.50 +/- 0.31 0.118% * 0.8486% (0.92 0.02 0.02) = 0.001% T QB MET 11 - HA GLU- 15 11.47 +/- 1.63 0.029% * 0.6675% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.72 +/- 0.16 0.028% * 0.6863% (0.75 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 10.50 +/- 1.16 0.020% * 0.7434% (0.81 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.31 +/- 0.56 0.007% * 0.9011% (0.98 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.72 +/- 0.57 0.006% * 0.7287% (0.79 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 14.90 +/- 1.20 0.003% * 0.7174% (0.78 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 13.57 +/- 0.38 0.007% * 0.1819% (0.20 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.03 +/- 1.33 0.005% * 0.1704% (0.19 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 17.62 +/- 0.61 0.001% * 0.3911% (0.43 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 15.19 +/- 0.23 0.003% * 0.1573% (0.17 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 15.45 +/- 0.32 0.003% * 0.1471% (0.16 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 19.98 +/- 1.81 0.001% * 0.5398% (0.59 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.44 +/- 0.16 0.012% * 0.0337% (0.04 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 15.94 +/- 1.33 0.002% * 0.1645% (0.18 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 20.20 +/- 0.76 0.001% * 0.4837% (0.53 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 21.04 +/- 0.43 0.000% * 0.6449% (0.70 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.71 +/- 0.61 0.001% * 0.1671% (0.18 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 20.29 +/- 2.69 0.001% * 0.1238% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 25.56 +/- 0.31 0.000% * 0.7974% (0.87 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 20.16 +/- 0.62 0.001% * 0.1006% (0.11 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 22.69 +/- 0.63 0.000% * 0.1478% (0.16 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 22.67 +/- 0.42 0.000% * 0.1244% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 24.84 +/- 0.55 0.000% * 0.0897% (0.10 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 22.93 +/- 0.57 0.000% * 0.0231% (0.03 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 9.65: * O T QB GLU- 15 - HA GLU- 15 2.42 +/- 0.14 98.679% * 91.5754% (1.00 3.00 9.65) = 99.995% kept T HB2 GLN 17 - HA GLU- 15 6.10 +/- 0.14 0.404% * 0.6105% (1.00 0.02 0.70) = 0.003% T HB3 PRO 68 - HA GLU- 15 6.94 +/- 0.87 0.222% * 0.4889% (0.80 0.02 0.02) = 0.001% HB ILE 19 - HA GLU- 15 7.66 +/- 0.21 0.105% * 0.3456% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 8.99 +/- 0.49 0.041% * 0.2972% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 7.76 +/- 0.47 0.102% * 0.1099% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ASN 35 6.92 +/- 1.06 0.285% * 0.0252% (0.04 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 10.90 +/- 0.76 0.013% * 0.4937% (0.81 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 9.82 +/- 0.31 0.024% * 0.2510% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.75 +/- 0.40 0.025% * 0.1069% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 9.71 +/- 0.27 0.025% * 0.0865% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.17 +/- 0.22 0.006% * 0.2795% (0.46 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 11.90 +/- 0.25 0.007% * 0.2030% (0.33 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 13.44 +/- 0.49 0.004% * 0.3953% (0.65 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 13.75 +/- 1.08 0.005% * 0.2403% (0.39 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 9.33 +/- 0.13 0.031% * 0.0198% (0.03 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 15.97 +/- 0.28 0.001% * 0.4937% (0.81 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 15.74 +/- 0.67 0.001% * 0.3194% (0.52 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.74 +/- 0.11 0.008% * 0.0465% (0.08 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 13.72 +/- 0.66 0.003% * 0.1132% (0.19 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 19.37 +/- 0.71 0.000% * 0.5775% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 13.94 +/- 0.13 0.003% * 0.0641% (0.10 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.64 +/- 0.45 0.000% * 0.4670% (0.76 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 20.80 +/- 0.74 0.000% * 0.3949% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.52 +/- 0.59 0.000% * 0.4893% (0.80 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.21 +/- 0.46 0.001% * 0.1071% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 19.15 +/- 0.95 0.000% * 0.1359% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 17.89 +/- 0.50 0.001% * 0.0865% (0.14 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 18.63 +/- 0.63 0.001% * 0.0906% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 25.84 +/- 0.47 0.000% * 0.6051% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.60 +/- 0.32 0.000% * 0.1132% (0.19 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 20.91 +/- 0.59 0.000% * 0.1069% (0.18 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 19.53 +/- 1.05 0.000% * 0.0551% (0.09 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 21.14 +/- 0.70 0.000% * 0.0732% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.29 +/- 0.63 0.000% * 0.1122% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 25.28 +/- 0.48 0.000% * 0.0198% (0.03 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.999, support = 1.94, residual support = 9.64: * O T HA GLU- 15 - QG GLU- 15 2.50 +/- 0.52 91.001% * 88.0809% (1.00 1.94 9.65) = 99.923% kept HA SER 13 - QG GLU- 14 5.00 +/- 0.57 3.116% * 0.7975% (0.88 0.02 6.66) = 0.031% T HA GLU- 15 - QG GLU- 14 4.76 +/- 0.70 2.800% * 0.7975% (0.88 0.02 0.96) = 0.028% HA SER 13 - QG GLU- 15 6.48 +/- 0.99 1.010% * 0.9064% (1.00 0.02 0.02) = 0.011% HA SER 13 - QB MET 11 6.33 +/- 0.84 1.578% * 0.2185% (0.24 0.02 0.02) = 0.004% HA GLN 17 - QG GLU- 15 7.14 +/- 0.47 0.273% * 0.5132% (0.57 0.02 0.70) = 0.002% HA GLN 17 - QG GLU- 14 8.16 +/- 0.65 0.105% * 0.4515% (0.50 0.02 0.02) = 0.001% T HA LEU 40 - QG GLU- 15 10.50 +/- 1.16 0.018% * 0.8574% (0.95 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 10.56 +/- 1.09 0.019% * 0.5132% (0.57 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.47 +/- 1.63 0.025% * 0.2185% (0.24 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 13.59 +/- 1.41 0.006% * 0.4515% (0.50 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 14.90 +/- 1.20 0.003% * 0.7544% (0.83 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 14.96 +/- 2.28 0.016% * 0.1237% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 16.48 +/- 0.72 0.002% * 0.9044% (1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.03 +/- 1.33 0.005% * 0.2018% (0.22 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 16.20 +/- 2.85 0.006% * 0.1237% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 17.99 +/- 0.76 0.001% * 0.7957% (0.88 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 12.85 +/- 1.20 0.006% * 0.1227% (0.14 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 17.04 +/- 1.13 0.002% * 0.3092% (0.34 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 18.80 +/- 0.97 0.001% * 0.5864% (0.65 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 15.94 +/- 1.33 0.002% * 0.1776% (0.20 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 19.27 +/- 1.11 0.001% * 0.5159% (0.57 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 19.98 +/- 1.81 0.001% * 0.2067% (0.23 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 23.97 +/- 3.18 0.001% * 0.2180% (0.24 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 17.07 +/- 1.25 0.001% * 0.1079% (0.12 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 20.04 +/- 0.82 0.001% * 0.2260% (0.25 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 21.76 +/- 0.88 0.000% * 0.2720% (0.30 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 21.67 +/- 0.86 0.000% * 0.1989% (0.22 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 20.29 +/- 2.69 0.001% * 0.0487% (0.05 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 26.89 +/- 2.26 0.000% * 0.1414% (0.16 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 21.97 +/- 1.86 0.000% * 0.0296% (0.03 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 25.50 +/- 2.59 0.000% * 0.0745% (0.08 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 28.29 +/- 2.79 0.000% * 0.0545% (0.06 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 55 (2.27, 2.27, 36.40 ppm): 3 diagonal assignments: * QG GLU- 15 - QG GLU- 15 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 59 (4.04, 4.04, 45.84 ppm): 1 diagonal assignment: * HA1 GLY 16 - HA1 GLY 16 (1.00) kept Peak 60 (4.42, 4.42, 54.38 ppm): 1 diagonal assignment: * HA GLN 17 - HA GLN 17 (1.00) kept Peak 61 (2.01, 4.42, 54.38 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.8: * O T HB2 GLN 17 - HA GLN 17 2.60 +/- 0.09 99.257% * 96.8891% (1.00 4.00 83.80) = 99.997% kept T QB GLU- 15 - HA GLN 17 6.69 +/- 0.19 0.347% * 0.4844% (1.00 0.02 0.70) = 0.002% T HB3 PRO 68 - HA GLN 17 7.60 +/- 1.19 0.201% * 0.3879% (0.80 0.02 0.02) = 0.001% HB ILE 19 - HA GLN 17 8.14 +/- 0.12 0.108% * 0.2743% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 8.99 +/- 0.77 0.063% * 0.2358% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 11.56 +/- 0.17 0.013% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.16 +/- 0.23 0.010% * 0.0848% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 17.91 +/- 0.78 0.001% * 0.3134% (0.65 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.08 +/- 0.50 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 21.89 +/- 0.41 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 17.41 +/- 0.49 0.001% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 22.16 +/- 0.66 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 62 (2.21, 4.42, 54.38 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.8: * O T QG GLN 17 - HA GLN 17 2.75 +/- 0.54 99.833% * 97.6147% (0.76 4.31 83.80) = 99.999% kept T HB VAL 70 - HA GLN 17 8.65 +/- 0.37 0.156% * 0.4947% (0.84 0.02 0.02) = 0.001% HB2 MET 96 - HA GLN 17 15.72 +/- 0.22 0.005% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 17.33 +/- 1.00 0.003% * 0.3353% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 17.80 +/- 0.42 0.002% * 0.2020% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 20.27 +/- 0.94 0.001% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 20.56 +/- 0.40 0.001% * 0.3831% (0.65 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.205, support = 3.58, residual support = 52.6: * O T HA GLN 17 - HB2 GLN 17 2.60 +/- 0.09 39.244% * 62.5456% (0.24 4.00 83.80) = 57.934% kept O T HA GLU- 15 - QB GLU- 15 2.42 +/- 0.14 59.778% * 29.8094% (0.15 3.00 9.65) = 42.059% kept HA SER 13 - QB GLU- 15 6.08 +/- 0.67 0.343% * 0.1987% (0.15 0.02 0.02) = 0.002% T HA GLN 17 - HB3 PRO 68 7.60 +/- 1.19 0.080% * 0.7846% (0.61 0.02 0.02) = 0.001% T HA GLU- 15 - HB3 PRO 68 6.94 +/- 0.87 0.129% * 0.4442% (0.34 0.02 0.02) = 0.001% T HA GLN 17 - QB GLU- 15 6.69 +/- 0.19 0.133% * 0.3510% (0.27 0.02 0.70) = 0.001% T HA GLU- 15 - HB2 GLN 17 6.10 +/- 0.14 0.237% * 0.1771% (0.14 0.02 0.70) = 0.001% HA SER 13 - HB3 PRO 68 11.27 +/- 1.78 0.010% * 0.4442% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 11.03 +/- 1.37 0.014% * 0.1771% (0.14 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 11.13 +/- 0.69 0.007% * 0.3510% (0.27 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 10.90 +/- 0.76 0.008% * 0.1317% (0.10 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 11.92 +/- 0.68 0.004% * 0.2129% (0.16 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.14 +/- 0.32 0.002% * 0.4759% (0.37 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 13.44 +/- 0.49 0.002% * 0.2945% (0.23 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 16.10 +/- 0.91 0.001% * 0.7846% (0.61 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 12.65 +/- 0.41 0.003% * 0.1645% (0.13 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.22 +/- 0.94 0.001% * 0.4128% (0.32 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 13.45 +/- 0.22 0.002% * 0.1897% (0.15 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.60 +/- 0.37 0.001% * 0.3100% (0.24 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 16.03 +/- 0.40 0.001% * 0.1847% (0.14 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.01 +/- 0.48 0.000% * 0.3479% (0.27 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 18.83 +/- 0.58 0.000% * 0.3127% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 15.97 +/- 0.28 0.001% * 0.1174% (0.09 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 21.94 +/- 0.79 0.000% * 0.7777% (0.60 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.185, support = 4.31, residual support = 83.8: * O T QG GLN 17 - HB2 GLN 17 2.37 +/- 0.07 98.794% * 88.4947% (0.18 4.31 83.80) = 99.992% kept T QG GLN 17 - QB GLU- 15 5.61 +/- 0.69 0.784% * 0.4606% (0.21 0.02 0.70) = 0.004% T QG GLN 17 - HB3 PRO 68 7.42 +/- 1.00 0.129% * 1.0295% (0.46 0.02 0.02) = 0.002% T HB VAL 70 - HB3 PRO 68 7.54 +/- 0.25 0.096% * 1.1252% (0.51 0.02 0.02) = 0.001% T HB VAL 70 - QB GLU- 15 7.03 +/- 0.65 0.175% * 0.5034% (0.23 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 10.60 +/- 0.36 0.013% * 0.4485% (0.20 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 14.63 +/- 1.08 0.002% * 0.3899% (0.18 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 15.76 +/- 0.68 0.001% * 0.5973% (0.27 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.64 +/- 0.42 0.000% * 1.3352% (0.60 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 17.86 +/- 1.16 0.001% * 0.8715% (0.39 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.58 +/- 0.26 0.001% * 0.5322% (0.24 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 16.30 +/- 1.00 0.001% * 0.3040% (0.14 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.27 +/- 0.51 0.000% * 0.4595% (0.21 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 18.49 +/- 0.69 0.000% * 0.3899% (0.18 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 19.03 +/- 0.33 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 17.57 +/- 0.73 0.001% * 0.2056% (0.09 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 19.69 +/- 0.98 0.000% * 0.3412% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 24.16 +/- 1.45 0.000% * 0.7627% (0.34 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 21.51 +/- 1.05 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 25.31 +/- 0.98 0.000% * 0.8715% (0.39 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 19.69 +/- 0.40 0.000% * 0.1831% (0.08 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T HA GLN 17 - QG GLN 17 2.75 +/- 0.54 76.436% * 97.3877% (0.76 4.31 83.80) = 99.922% kept HA GLU- 15 - QG GLN 17 4.62 +/- 1.17 22.248% * 0.2557% (0.43 0.02 0.70) = 0.076% HA SER 13 - QG GLN 17 8.84 +/- 1.43 0.353% * 0.2557% (0.43 0.02 0.02) = 0.001% HA VAL 42 - HB VAL 70 6.95 +/- 0.36 0.334% * 0.0561% (0.09 0.02 1.25) = 0.000% HA LEU 40 - HB VAL 70 6.86 +/- 0.08 0.371% * 0.0347% (0.06 0.02 32.73) = 0.000% T HA GLN 17 - HB VAL 70 8.65 +/- 0.37 0.087% * 0.0925% (0.16 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 8.18 +/- 0.47 0.119% * 0.0524% (0.09 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 12.46 +/- 0.63 0.013% * 0.2739% (0.46 0.02 0.02) = 0.000% HA PRO 58 - QG GLN 17 11.76 +/- 1.35 0.011% * 0.2376% (0.40 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.19 +/- 0.45 0.003% * 0.4476% (0.76 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 16.32 +/- 1.24 0.003% * 0.4516% (0.76 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.16 +/- 0.83 0.006% * 0.1695% (0.29 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 13.19 +/- 0.33 0.007% * 0.0925% (0.16 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 14.46 +/- 0.73 0.004% * 0.0524% (0.09 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 14.89 +/- 0.33 0.003% * 0.0487% (0.08 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 17.47 +/- 0.43 0.001% * 0.0917% (0.16 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.8: * O T HB2 GLN 17 - QG GLN 17 2.37 +/- 0.07 98.378% * 96.4483% (0.76 4.31 83.80) = 99.995% kept T QB GLU- 15 - QG GLN 17 5.61 +/- 0.69 0.779% * 0.4472% (0.76 0.02 0.70) = 0.004% HB ILE 19 - QG GLN 17 7.34 +/- 1.33 0.209% * 0.2532% (0.43 0.02 0.02) = 0.001% T HB3 PRO 68 - QG GLN 17 7.42 +/- 1.00 0.129% * 0.3581% (0.61 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 7.03 +/- 0.65 0.174% * 0.0916% (0.16 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 8.93 +/- 0.88 0.040% * 0.2177% (0.37 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 7.54 +/- 0.25 0.096% * 0.0734% (0.13 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.81 +/- 0.59 0.101% * 0.0446% (0.08 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 10.24 +/- 1.46 0.022% * 0.1839% (0.31 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 10.60 +/- 0.36 0.013% * 0.0916% (0.16 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 10.98 +/- 1.41 0.014% * 0.0783% (0.13 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.00 +/- 0.37 0.018% * 0.0519% (0.09 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 11.75 +/- 0.35 0.007% * 0.0377% (0.06 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 18.28 +/- 1.37 0.001% * 0.4230% (0.72 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 10.57 +/- 0.37 0.013% * 0.0160% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 17.86 +/- 0.80 0.001% * 0.2893% (0.49 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 14.80 +/- 0.71 0.002% * 0.0593% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 21.58 +/- 0.66 0.000% * 0.4433% (0.76 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 17.71 +/- 0.95 0.001% * 0.0783% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 14.34 +/- 0.45 0.002% * 0.0204% (0.03 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 14.32 +/- 0.45 0.002% * 0.0160% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 19.90 +/- 0.58 0.000% * 0.0908% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 20.64 +/- 1.11 0.000% * 0.0996% (0.17 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 22.04 +/- 0.68 0.000% * 0.0867% (0.15 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 79.8: * O T HB VAL 18 - HA VAL 18 2.85 +/- 0.01 99.781% * 98.2768% (1.00 3.59 79.82) = 99.999% kept HB2 LEU 67 - HA VAL 18 8.13 +/- 0.44 0.195% * 0.4910% (0.90 0.02 0.02) = 0.001% HB2 LEU 40 - HA VAL 18 12.30 +/- 0.71 0.017% * 0.1867% (0.34 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.07 +/- 0.64 0.003% * 0.2880% (0.53 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 15.97 +/- 0.35 0.003% * 0.2665% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 19.19 +/- 0.41 0.001% * 0.4910% (0.90 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.16, residual support = 79.8: * O T QG1 VAL 18 - HA VAL 18 2.10 +/- 0.04 99.686% * 98.1008% (1.00 4.16 79.82) = 99.999% kept QD1 LEU 71 - HA VAL 18 6.40 +/- 1.12 0.260% * 0.3944% (0.84 0.02 0.02) = 0.001% T QG1 VAL 70 - HA VAL 18 8.49 +/- 0.66 0.032% * 0.4628% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 18 8.89 +/- 0.85 0.020% * 0.3243% (0.69 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 15.08 +/- 0.53 0.001% * 0.3944% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 16.56 +/- 0.46 0.000% * 0.2298% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.84 +/- 0.35 0.000% * 0.0934% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 79.8: * O T QG2 VAL 18 - HA VAL 18 2.96 +/- 0.02 97.429% * 98.1019% (1.00 4.32 79.82) = 99.991% kept QD1 ILE 19 - HA VAL 18 5.57 +/- 0.11 2.230% * 0.3295% (0.73 0.02 25.47) = 0.008% QG1 VAL 43 - HA VAL 18 8.78 +/- 0.31 0.148% * 0.4189% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HA VAL 18 9.83 +/- 0.68 0.082% * 0.4448% (0.98 0.02 0.02) = 0.000% T QG1 VAL 41 - HA VAL 18 9.67 +/- 0.48 0.085% * 0.3468% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.34 +/- 0.41 0.019% * 0.1010% (0.22 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 14.97 +/- 0.46 0.006% * 0.2569% (0.57 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 79.8: * O T HA VAL 18 - HB VAL 18 2.85 +/- 0.01 99.961% * 96.6367% (1.00 3.59 79.82) = 100.000% kept HA VAL 70 - HB VAL 18 11.41 +/- 0.14 0.024% * 0.3698% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.59 +/- 0.47 0.004% * 0.3909% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 16.97 +/- 0.14 0.002% * 0.5371% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 17.20 +/- 0.25 0.002% * 0.5092% (0.95 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 17.39 +/- 0.41 0.002% * 0.3698% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 17.08 +/- 0.98 0.002% * 0.1497% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 18.93 +/- 0.18 0.001% * 0.2413% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 22.05 +/- 0.58 0.000% * 0.5335% (0.99 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 21.97 +/- 0.31 0.000% * 0.2620% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 79.8: * O T QG1 VAL 18 - HB VAL 18 2.13 +/- 0.01 99.931% * 97.7148% (1.00 3.44 79.82) = 100.000% kept QD1 LEU 71 - HB VAL 18 8.74 +/- 1.09 0.030% * 0.4745% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 18 8.73 +/- 0.80 0.025% * 0.3903% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 9.94 +/- 0.67 0.012% * 0.5569% (0.98 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 14.85 +/- 0.45 0.001% * 0.4745% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 17.91 +/- 0.48 0.000% * 0.2765% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 16.48 +/- 0.30 0.000% * 0.1124% (0.20 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.47, residual support = 79.8: * O T QG2 VAL 18 - HB VAL 18 2.14 +/- 0.00 99.908% * 97.6434% (1.00 3.47 79.82) = 100.000% kept QD1 ILE 19 - HB VAL 18 7.43 +/- 0.09 0.057% * 0.4091% (0.73 0.02 25.47) = 0.000% QG2 THR 46 - HB VAL 18 8.92 +/- 0.61 0.021% * 0.5523% (0.98 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 10.17 +/- 0.29 0.009% * 0.5201% (0.92 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 11.69 +/- 0.51 0.004% * 0.4306% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.39 +/- 0.45 0.001% * 0.3190% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 14.59 +/- 0.41 0.001% * 0.1254% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.16, residual support = 79.8: * O T HA VAL 18 - QG1 VAL 18 2.10 +/- 0.04 99.965% * 97.0806% (1.00 4.16 79.82) = 100.000% kept T HA VAL 70 - QG1 VAL 18 8.35 +/- 0.13 0.025% * 0.3210% (0.69 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.27 +/- 0.20 0.002% * 0.4662% (1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 12.78 +/- 0.33 0.002% * 0.3393% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.40 +/- 0.24 0.002% * 0.4420% (0.95 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 13.57 +/- 0.35 0.001% * 0.3210% (0.69 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.50 +/- 0.23 0.001% * 0.2095% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 13.64 +/- 0.79 0.001% * 0.1299% (0.28 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 17.07 +/- 0.46 0.000% * 0.4631% (0.99 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 16.50 +/- 0.22 0.000% * 0.2274% (0.49 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 79.8: * O T HB VAL 18 - QG1 VAL 18 2.13 +/- 0.01 99.876% * 98.2028% (1.00 3.44 79.82) = 99.999% kept HB2 LEU 67 - QG1 VAL 18 6.75 +/- 0.43 0.106% * 0.5121% (0.90 0.02 0.02) = 0.001% HB2 LEU 40 - QG1 VAL 18 10.54 +/- 0.63 0.007% * 0.1948% (0.34 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 11.34 +/- 0.53 0.005% * 0.3004% (0.53 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 11.51 +/- 0.32 0.004% * 0.2779% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 13.95 +/- 0.36 0.001% * 0.5121% (0.90 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 79.8: * O T QG2 VAL 18 - QG1 VAL 18 2.10 +/- 0.01 99.626% * 98.0318% (1.00 4.17 79.82) = 99.999% kept QD1 ILE 19 - QG1 VAL 18 6.12 +/- 0.08 0.163% * 0.3417% (0.73 0.02 25.47) = 0.001% QG2 THR 46 - QG1 VAL 18 6.98 +/- 0.55 0.085% * 0.4613% (0.98 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 6.80 +/- 0.24 0.089% * 0.4344% (0.92 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 8.29 +/- 0.46 0.028% * 0.3596% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 12.15 +/- 0.37 0.003% * 0.2664% (0.57 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 10.63 +/- 0.41 0.006% * 0.1048% (0.22 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 79.8: * O T HA VAL 18 - QG2 VAL 18 2.96 +/- 0.02 97.095% * 94.3682% (1.00 4.32 79.82) = 99.993% kept HA VAL 70 - QG1 VAL 41 6.17 +/- 0.37 1.284% * 0.2292% (0.52 0.02 2.74) = 0.003% HA LYS+ 33 - QG1 VAL 41 7.30 +/- 0.20 0.443% * 0.3156% (0.72 0.02 0.02) = 0.002% HA GLN 32 - QG1 VAL 41 6.80 +/- 0.28 0.692% * 0.1496% (0.34 0.02 0.02) = 0.001% HA GLU- 29 - QG1 VAL 41 9.10 +/- 0.29 0.118% * 0.3329% (0.76 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 41 9.67 +/- 0.48 0.085% * 0.3336% (0.76 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 10.40 +/- 0.11 0.052% * 0.2999% (0.69 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 11.39 +/- 0.37 0.031% * 0.3170% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 12.98 +/- 0.11 0.014% * 0.4356% (1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.54 +/- 0.43 0.091% * 0.0461% (0.11 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 13.91 +/- 0.20 0.009% * 0.4130% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 15.31 +/- 0.81 0.005% * 0.3307% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.34 +/- 0.80 0.013% * 0.1214% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 16.56 +/- 0.50 0.003% * 0.4327% (0.99 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 15.60 +/- 0.32 0.005% * 0.2999% (0.69 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 14.20 +/- 0.49 0.008% * 0.1624% (0.37 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.02 +/- 0.13 0.006% * 0.1957% (0.45 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 17.13 +/- 0.29 0.003% * 0.2125% (0.49 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 17.52 +/- 0.38 0.002% * 0.2292% (0.52 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.33 +/- 0.43 0.008% * 0.0635% (0.15 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 14.97 +/- 0.46 0.006% * 0.0671% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 19.04 +/- 0.69 0.001% * 0.2423% (0.55 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 13.78 +/- 0.58 0.010% * 0.0301% (0.07 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 14.84 +/- 0.49 0.006% * 0.0461% (0.11 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 17.07 +/- 0.54 0.003% * 0.0669% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 15.95 +/- 0.39 0.004% * 0.0327% (0.07 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 19.93 +/- 0.96 0.001% * 0.0928% (0.21 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 20.71 +/- 0.65 0.001% * 0.0665% (0.15 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.81 +/- 0.26 0.000% * 0.0487% (0.11 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 22.34 +/- 0.44 0.001% * 0.0187% (0.04 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.47, residual support = 79.8: * O T HB VAL 18 - QG2 VAL 18 2.14 +/- 0.00 99.348% * 96.1417% (1.00 3.47 79.82) = 99.999% kept HB2 LEU 40 - QG1 VAL 41 5.46 +/- 0.35 0.388% * 0.1446% (0.26 0.02 18.57) = 0.001% HB2 LEU 67 - QG2 VAL 18 9.26 +/- 0.40 0.016% * 0.4975% (0.90 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 9.09 +/- 0.44 0.018% * 0.3802% (0.69 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 6.20 +/- 0.68 0.209% * 0.0291% (0.05 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 11.69 +/- 0.51 0.004% * 0.4240% (0.76 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 12.23 +/- 0.38 0.003% * 0.2700% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 13.66 +/- 0.39 0.001% * 0.4975% (0.90 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 13.07 +/- 0.52 0.002% * 0.2919% (0.53 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 10.73 +/- 0.63 0.007% * 0.0765% (0.14 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 12.77 +/- 0.59 0.002% * 0.1892% (0.34 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.79 +/- 0.46 0.001% * 0.2231% (0.40 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.57 +/- 0.36 0.001% * 0.0449% (0.08 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.39 +/- 0.45 0.000% * 0.0852% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 21.96 +/- 0.64 0.000% * 0.3802% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 20.01 +/- 0.53 0.000% * 0.2064% (0.37 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 20.79 +/- 0.33 0.000% * 0.0415% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 23.98 +/- 0.20 0.000% * 0.0765% (0.14 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.976, support = 4.06, residual support = 77.9: * O T QG1 VAL 18 - QG2 VAL 18 2.10 +/- 0.01 79.306% * 87.7124% (1.00 4.17 79.82) = 97.554% kept O T HB3 LEU 104 - QD2 LEU 104 2.66 +/- 0.14 20.067% * 8.6846% (0.07 5.52 220.09) = 2.444% QD1 LEU 71 - QG1 VAL 41 5.40 +/- 0.21 0.281% * 0.2688% (0.64 0.02 2.75) = 0.001% QG1 VAL 70 - QG1 VAL 41 6.23 +/- 0.27 0.120% * 0.3154% (0.75 0.02 2.74) = 0.001% QD1 LEU 71 - QG2 VAL 18 7.24 +/- 1.05 0.078% * 0.3517% (0.84 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.29 +/- 0.46 0.023% * 0.3218% (0.76 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 8.64 +/- 0.72 0.018% * 0.2892% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 9.29 +/- 0.56 0.012% * 0.4127% (0.98 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.19 +/- 0.59 0.054% * 0.0634% (0.15 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.60 +/- 0.37 0.018% * 0.1566% (0.37 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.88 +/- 0.77 0.004% * 0.2210% (0.52 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 13.74 +/- 0.35 0.001% * 0.3517% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 13.83 +/- 0.43 0.001% * 0.2688% (0.64 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.99 +/- 0.57 0.004% * 0.0540% (0.13 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 11.06 +/- 0.54 0.004% * 0.0540% (0.13 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 12.15 +/- 0.37 0.002% * 0.0647% (0.15 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.61 +/- 0.63 0.003% * 0.0444% (0.11 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 13.32 +/- 0.28 0.001% * 0.0833% (0.20 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.59 +/- 0.40 0.000% * 0.2049% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.35 +/- 0.64 0.001% * 0.0637% (0.15 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.88 +/- 0.52 0.002% * 0.0128% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 166.9: * O T HB ILE 19 - HA ILE 19 3.00 +/- 0.01 97.058% * 98.2144% (1.00 5.91 166.90) = 99.994% kept HB2 GLN 17 - HA ILE 19 5.45 +/- 0.20 2.764% * 0.1881% (0.57 0.02 0.02) = 0.005% QB GLU- 15 - HA ILE 19 8.95 +/- 0.35 0.144% * 0.1881% (0.57 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.21 +/- 0.51 0.009% * 0.2539% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 14.89 +/- 0.45 0.007% * 0.3293% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 13.17 +/- 1.02 0.015% * 0.0740% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 19.48 +/- 0.72 0.001% * 0.3293% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 19.09 +/- 0.45 0.001% * 0.1366% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 19.74 +/- 0.62 0.001% * 0.1247% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 23.45 +/- 0.39 0.000% * 0.1617% (0.49 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 166.9: * O T HG12 ILE 19 - HA ILE 19 2.54 +/- 0.61 96.919% * 97.9065% (1.00 6.48 166.90) = 99.995% kept HB3 LYS+ 74 - HA ILE 19 5.30 +/- 0.18 2.676% * 0.1711% (0.57 0.02 5.43) = 0.005% T HG LEU 73 - HA ILE 19 7.94 +/- 0.57 0.309% * 0.1031% (0.34 0.02 4.11) = 0.000% QB ALA 61 - HA ILE 19 10.47 +/- 0.42 0.044% * 0.2622% (0.87 0.02 0.02) = 0.000% T HG LEU 80 - HA ILE 19 12.90 +/- 0.63 0.011% * 0.2962% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.45 +/- 0.48 0.015% * 0.2195% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.96 +/- 0.66 0.009% * 0.2310% (0.76 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 15.71 +/- 0.38 0.003% * 0.2996% (0.99 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.78 +/- 0.46 0.005% * 0.1590% (0.53 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 14.55 +/- 0.41 0.006% * 0.0933% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 21.57 +/- 0.88 0.001% * 0.1833% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 23.94 +/- 1.14 0.000% * 0.0754% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 166.9: * O T HG13 ILE 19 - HA ILE 19 3.04 +/- 0.52 98.658% * 97.9952% (1.00 5.91 166.90) = 99.996% kept HG2 LYS+ 74 - HA ILE 19 7.55 +/- 0.27 0.588% * 0.3060% (0.92 0.02 5.43) = 0.002% T HG LEU 71 - HA ILE 19 7.84 +/- 1.28 0.567% * 0.2973% (0.90 0.02 0.02) = 0.002% QG2 THR 39 - HA ILE 19 11.28 +/- 0.37 0.052% * 0.2769% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 10.11 +/- 0.14 0.099% * 0.0738% (0.22 0.02 0.02) = 0.000% T QG2 ILE 56 - HA ILE 19 12.88 +/- 0.41 0.024% * 0.1244% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 18.20 +/- 0.15 0.003% * 0.2769% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 18.78 +/- 1.23 0.002% * 0.3136% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 19.88 +/- 0.45 0.002% * 0.1877% (0.57 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 17.72 +/- 0.23 0.003% * 0.0827% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 23.26 +/- 0.45 0.001% * 0.0656% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 4.58, residual support = 127.3: * T QD1 ILE 19 - HA ILE 19 3.20 +/- 0.06 67.046% * 55.2787% (1.00 4.46 166.90) = 72.012% kept QG2 VAL 18 - HA ILE 19 3.61 +/- 0.05 32.714% * 44.0289% (0.73 4.89 25.47) = 27.987% kept QG2 THR 46 - HA ILE 19 9.61 +/- 0.65 0.102% * 0.2070% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 9.97 +/- 0.39 0.075% * 0.1206% (0.49 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 10.78 +/- 0.52 0.048% * 0.0765% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.39 +/- 0.48 0.003% * 0.2392% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 13.62 +/- 0.61 0.012% * 0.0491% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 166.9: * O T HA ILE 19 - HB ILE 19 3.00 +/- 0.01 99.837% * 99.1798% (1.00 5.91 166.90) = 100.000% kept HA THR 26 - HB ILE 19 8.97 +/- 0.25 0.142% * 0.0837% (0.25 0.02 0.02) = 0.000% T HA GLU- 25 - HB ILE 19 12.78 +/- 0.23 0.017% * 0.3097% (0.92 0.02 0.02) = 0.000% HA CYSS 53 - HB ILE 19 16.77 +/- 0.33 0.003% * 0.3009% (0.90 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 18.97 +/- 0.42 0.002% * 0.1259% (0.38 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 166.9: * O T HG12 ILE 19 - HB ILE 19 2.70 +/- 0.31 95.205% * 97.4543% (1.00 5.30 166.90) = 99.992% kept T HG LEU 73 - HB ILE 19 5.03 +/- 0.57 3.074% * 0.1254% (0.34 0.02 4.11) = 0.004% HB3 LYS+ 74 - HB ILE 19 5.45 +/- 0.25 1.629% * 0.2081% (0.57 0.02 5.43) = 0.004% QB ALA 61 - HB ILE 19 11.34 +/- 0.39 0.020% * 0.3188% (0.87 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 11.79 +/- 0.51 0.017% * 0.3602% (0.98 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.35 +/- 0.39 0.021% * 0.2669% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 12.64 +/- 0.59 0.010% * 0.2808% (0.76 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 11.94 +/- 0.43 0.015% * 0.1134% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 15.47 +/- 0.38 0.003% * 0.3642% (0.99 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.62 +/- 0.46 0.005% * 0.1933% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 19.66 +/- 0.98 0.001% * 0.2229% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 21.09 +/- 1.10 0.000% * 0.0916% (0.25 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * O T HG13 ILE 19 - HB ILE 19 2.43 +/- 0.30 97.192% * 97.6380% (1.00 5.00 166.90) = 99.990% kept T HG LEU 71 - HB ILE 19 5.91 +/- 1.30 2.503% * 0.3503% (0.90 0.02 0.02) = 0.009% T HG2 LYS+ 74 - HB ILE 19 7.45 +/- 0.29 0.150% * 0.3605% (0.92 0.02 5.43) = 0.001% QG2 THR 39 - HB ILE 19 9.60 +/- 0.38 0.032% * 0.3262% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 7.76 +/- 0.13 0.112% * 0.0870% (0.22 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 12.88 +/- 0.40 0.005% * 0.1466% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 16.18 +/- 1.18 0.002% * 0.3694% (0.95 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 17.14 +/- 0.21 0.001% * 0.3262% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.35 +/- 0.39 0.001% * 0.2211% (0.57 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 15.64 +/- 0.29 0.002% * 0.0974% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 22.44 +/- 0.49 0.000% * 0.0773% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 0.982, support = 3.84, residual support = 157.5: * O T QD1 ILE 19 - HB ILE 19 2.84 +/- 0.04 92.963% * 49.3278% (1.00 3.74 166.90) = 93.364% kept QG2 VAL 18 - HB ILE 19 4.44 +/- 0.07 6.526% * 49.9359% (0.73 5.22 25.47) = 6.635% kept QG1 VAL 43 - HB ILE 19 7.69 +/- 0.43 0.255% * 0.1283% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HB ILE 19 9.77 +/- 0.73 0.064% * 0.2201% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 8.34 +/- 0.54 0.163% * 0.0813% (0.31 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 11.32 +/- 0.60 0.025% * 0.0522% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.23 +/- 0.48 0.004% * 0.2543% (0.97 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 166.9: * O T HA ILE 19 - HG12 ILE 19 2.54 +/- 0.61 98.756% * 98.4853% (1.00 6.48 166.90) = 99.999% kept T HA ILE 19 - HG LEU 73 7.94 +/- 0.57 0.324% * 0.0993% (0.33 0.02 4.11) = 0.000% HA GLU- 25 - HG LEU 80 8.79 +/- 0.99 0.209% * 0.1151% (0.38 0.02 0.02) = 0.000% HA SER 82 - HG LEU 80 8.24 +/- 0.92 0.329% * 0.0468% (0.15 0.02 0.02) = 0.000% HA THR 26 - HG12 ILE 19 10.03 +/- 0.27 0.066% * 0.0758% (0.25 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.55 +/- 1.32 0.170% * 0.0248% (0.08 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 11.88 +/- 1.14 0.030% * 0.0917% (0.30 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.65 +/- 0.50 0.086% * 0.0311% (0.10 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.29 +/- 0.32 0.008% * 0.2806% (0.92 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.90 +/- 0.63 0.012% * 0.1247% (0.41 0.02 0.02) = 0.000% HA CYSS 53 - HG12 ILE 19 18.15 +/- 0.37 0.002% * 0.2726% (0.90 0.02 0.02) = 0.000% HA CYSS 53 - HG LEU 80 16.86 +/- 1.29 0.002% * 0.1118% (0.37 0.02 0.02) = 0.000% HA CYSS 53 - HG LEU 73 17.14 +/- 0.55 0.002% * 0.0890% (0.29 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 16.47 +/- 0.45 0.003% * 0.0373% (0.12 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 21.40 +/- 0.60 0.001% * 0.1141% (0.38 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 166.9: * O T HB ILE 19 - HG12 ILE 19 2.70 +/- 0.31 94.796% * 96.3412% (1.00 5.30 166.90) = 99.991% kept T HB ILE 19 - HG LEU 73 5.03 +/- 0.57 3.041% * 0.1186% (0.33 0.02 4.11) = 0.004% HB2 GLN 17 - HG12 ILE 19 5.83 +/- 0.72 1.675% * 0.2057% (0.57 0.02 0.02) = 0.004% QB GLU- 15 - HG12 ILE 19 7.19 +/- 0.49 0.281% * 0.2057% (0.57 0.02 0.02) = 0.001% HB3 GLU- 25 - HG LEU 80 9.14 +/- 1.10 0.092% * 0.1139% (0.31 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.79 +/- 0.51 0.017% * 0.1490% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 13.61 +/- 0.48 0.007% * 0.3601% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.80 +/- 0.62 0.026% * 0.0672% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 11.81 +/- 0.97 0.016% * 0.0809% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 14.54 +/- 0.57 0.005% * 0.2776% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 11.61 +/- 0.37 0.018% * 0.0672% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.26 +/- 1.16 0.009% * 0.0907% (0.25 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 16.19 +/- 1.07 0.003% * 0.1176% (0.32 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 16.13 +/- 0.76 0.003% * 0.1176% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 19.66 +/- 0.88 0.001% * 0.3601% (0.99 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 19.54 +/- 0.97 0.001% * 0.1477% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.80 +/- 0.77 0.001% * 0.0844% (0.23 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.96 +/- 0.56 0.004% * 0.0264% (0.07 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 20.17 +/- 0.45 0.001% * 0.1494% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 20.21 +/- 0.76 0.001% * 0.1363% (0.38 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 19.18 +/- 0.60 0.001% * 0.0844% (0.23 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.84 +/- 1.10 0.001% * 0.0445% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 24.08 +/- 0.62 0.000% * 0.1768% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 20.65 +/- 0.96 0.001% * 0.0578% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 22.66 +/- 0.96 0.000% * 0.0725% (0.20 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 21.13 +/- 0.57 0.000% * 0.0488% (0.13 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 21.85 +/- 1.10 0.000% * 0.0559% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 25.77 +/- 0.70 0.000% * 0.1477% (0.41 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 24.48 +/- 1.14 0.000% * 0.0613% (0.17 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 24.50 +/- 0.89 0.000% * 0.0332% (0.09 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 166.9: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 98.048% * 95.9337% (1.00 5.30 166.90) = 99.994% kept T HG LEU 71 - HG12 ILE 19 5.56 +/- 1.74 1.655% * 0.3244% (0.90 0.02 0.02) = 0.006% T HG LEU 71 - HG LEU 73 6.63 +/- 0.97 0.055% * 0.1060% (0.29 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.63 +/- 0.50 0.039% * 0.1181% (0.33 0.02 4.11) = 0.000% QB ALA 34 - HG LEU 73 5.19 +/- 0.24 0.153% * 0.0263% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 9.28 +/- 0.36 0.005% * 0.3339% (0.92 0.02 5.43) = 0.000% QG2 THR 39 - HG12 ILE 19 9.42 +/- 0.79 0.005% * 0.3022% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.21 +/- 1.73 0.010% * 0.1370% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 8.56 +/- 0.54 0.008% * 0.0987% (0.27 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 8.56 +/- 0.79 0.009% * 0.0805% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.78 +/- 0.35 0.006% * 0.1091% (0.30 0.02 46.15) = 0.000% HG3 LYS+ 99 - HG LEU 73 12.63 +/- 1.18 0.001% * 0.1118% (0.31 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.68 +/- 0.52 0.002% * 0.0370% (0.10 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 14.02 +/- 0.52 0.000% * 0.1484% (0.41 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 13.87 +/- 0.47 0.000% * 0.1358% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 13.81 +/- 0.56 0.000% * 0.1239% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 17.02 +/- 1.74 0.000% * 0.3422% (0.95 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 12.08 +/- 0.66 0.001% * 0.0295% (0.08 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 13.09 +/- 0.62 0.001% * 0.0443% (0.12 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 15.17 +/- 0.62 0.000% * 0.0987% (0.27 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 16.27 +/- 1.22 0.000% * 0.1331% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 14.54 +/- 0.45 0.000% * 0.0669% (0.18 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 13.09 +/- 0.74 0.001% * 0.0330% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 17.72 +/- 1.06 0.000% * 0.2048% (0.57 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 18.97 +/- 0.44 0.000% * 0.3022% (0.84 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 14.82 +/- 0.93 0.000% * 0.0557% (0.15 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 17.44 +/- 0.57 0.000% * 0.1239% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 18.14 +/- 0.71 0.000% * 0.0902% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 22.12 +/- 1.02 0.000% * 0.1404% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 23.25 +/- 1.20 0.000% * 0.0840% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 24.16 +/- 0.67 0.000% * 0.0716% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 21.53 +/- 0.98 0.000% * 0.0294% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 20.87 +/- 0.83 0.000% * 0.0234% (0.06 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 3.93, residual support = 166.9: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.00 90.608% * 96.6359% (1.00 3.94 166.90) = 99.990% kept QG1 VAL 43 - HG LEU 73 3.83 +/- 1.06 7.109% * 0.0781% (0.16 0.02 8.46) = 0.006% QG2 VAL 18 - HG12 ILE 19 5.05 +/- 0.19 0.572% * 0.3566% (0.73 0.02 25.47) = 0.002% QG1 VAL 41 - HG LEU 73 4.81 +/- 0.74 1.076% * 0.0495% (0.10 0.02 1.26) = 0.001% T QD1 ILE 19 - HG LEU 73 5.90 +/- 0.67 0.319% * 0.1604% (0.33 0.02 4.11) = 0.001% QG2 THR 46 - HG LEU 80 7.47 +/- 1.29 0.094% * 0.1683% (0.34 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 7.26 +/- 0.21 0.065% * 0.1165% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 9.59 +/- 0.76 0.014% * 0.2391% (0.49 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 9.54 +/- 1.03 0.017% * 0.1516% (0.31 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 7.40 +/- 0.93 0.075% * 0.0317% (0.06 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.26 +/- 0.69 0.005% * 0.4102% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 9.32 +/- 0.59 0.016% * 0.0981% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.50 +/- 0.73 0.008% * 0.1340% (0.27 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 10.84 +/- 0.72 0.006% * 0.1463% (0.30 0.02 0.02) = 0.000% T QD1 ILE 19 - HG LEU 80 11.31 +/- 0.40 0.005% * 0.2014% (0.41 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 11.95 +/- 0.76 0.003% * 0.1548% (0.32 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 16.23 +/- 1.05 0.001% * 0.4740% (0.97 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.04 +/- 0.90 0.002% * 0.0972% (0.20 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 12.56 +/- 0.97 0.003% * 0.0622% (0.13 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 12.16 +/- 0.74 0.003% * 0.0399% (0.08 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 18.94 +/- 0.76 0.000% * 0.1944% (0.40 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 166.9: * O T HA ILE 19 - HG13 ILE 19 3.04 +/- 0.52 99.242% * 99.0158% (1.00 5.91 166.90) = 100.000% kept T HA ILE 19 - HG LEU 71 7.84 +/- 1.28 0.572% * 0.0480% (0.14 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 10.00 +/- 0.21 0.110% * 0.0835% (0.25 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.18 +/- 0.23 0.014% * 0.3092% (0.92 0.02 0.02) = 0.000% T HA CYSS 53 - HG13 ILE 19 18.23 +/- 0.32 0.003% * 0.3004% (0.90 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 11.36 +/- 1.03 0.048% * 0.0120% (0.04 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 14.96 +/- 0.92 0.009% * 0.0443% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.25 +/- 0.40 0.001% * 0.1257% (0.38 0.02 0.02) = 0.000% T HA CYSS 53 - HG LEU 71 21.12 +/- 0.94 0.001% * 0.0431% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 22.47 +/- 1.06 0.001% * 0.0180% (0.05 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.9: * O T HB ILE 19 - HG13 ILE 19 2.43 +/- 0.30 95.668% * 97.5463% (1.00 5.00 166.90) = 99.996% kept HB2 GLN 17 - HG13 ILE 19 6.15 +/- 0.48 0.680% * 0.2209% (0.57 0.02 0.02) = 0.002% T HB ILE 19 - HG LEU 71 5.91 +/- 1.30 2.426% * 0.0559% (0.14 0.02 0.02) = 0.001% QB GLU- 15 - HG13 ILE 19 6.98 +/- 0.35 0.244% * 0.2209% (0.57 0.02 0.02) = 0.001% QB GLU- 15 - HG LEU 71 5.81 +/- 0.75 0.894% * 0.0317% (0.08 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 13.29 +/- 0.34 0.004% * 0.3867% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 9.69 +/- 0.90 0.043% * 0.0317% (0.08 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 11.54 +/- 0.84 0.011% * 0.0869% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 14.55 +/- 0.59 0.002% * 0.2982% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.28 +/- 0.69 0.007% * 0.0554% (0.14 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 10.71 +/- 0.87 0.016% * 0.0125% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 19.39 +/- 0.79 0.000% * 0.3867% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 15.99 +/- 1.17 0.002% * 0.0427% (0.11 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 20.26 +/- 0.48 0.000% * 0.1604% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 20.01 +/- 0.68 0.000% * 0.1464% (0.38 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 19.55 +/- 0.92 0.000% * 0.0554% (0.14 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 23.88 +/- 0.45 0.000% * 0.1899% (0.49 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 20.94 +/- 0.83 0.000% * 0.0210% (0.05 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 22.71 +/- 0.87 0.000% * 0.0230% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 24.80 +/- 0.86 0.000% * 0.0272% (0.07 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 166.9: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 98.215% * 97.0491% (1.00 5.30 166.90) = 99.999% kept T HG12 ILE 19 - HG LEU 71 5.56 +/- 1.74 1.657% * 0.0525% (0.14 0.02 0.02) = 0.001% T HG LEU 73 - HG13 ILE 19 6.63 +/- 0.50 0.039% * 0.1248% (0.34 0.02 4.11) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 7.34 +/- 0.29 0.019% * 0.2072% (0.57 0.02 5.43) = 0.000% T HG LEU 73 - HG LEU 71 6.63 +/- 0.97 0.055% * 0.0179% (0.05 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 10.82 +/- 0.42 0.002% * 0.2657% (0.73 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 11.29 +/- 0.48 0.001% * 0.3174% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.57 +/- 0.86 0.004% * 0.0381% (0.10 0.02 0.02) = 0.000% T HG LEU 80 - HG13 ILE 19 14.02 +/- 0.52 0.000% * 0.3587% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 14.90 +/- 0.50 0.000% * 0.2797% (0.76 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.08 +/- 0.43 0.000% * 0.1925% (0.53 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 12.94 +/- 0.58 0.001% * 0.1130% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 11.20 +/- 1.28 0.002% * 0.0297% (0.08 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 16.73 +/- 0.42 0.000% * 0.3627% (0.99 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 10.68 +/- 0.24 0.002% * 0.0162% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 13.49 +/- 0.74 0.001% * 0.0455% (0.12 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.08 +/- 0.85 0.000% * 0.0276% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 20.19 +/- 1.18 0.000% * 0.2220% (0.61 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 16.27 +/- 1.22 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 16.86 +/- 1.18 0.000% * 0.0401% (0.11 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 18.59 +/- 0.66 0.000% * 0.0520% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 18.37 +/- 1.33 0.000% * 0.0318% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 21.86 +/- 1.11 0.000% * 0.0913% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 18.54 +/- 1.31 0.000% * 0.0131% (0.04 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 166.9: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 95.526% * 97.8218% (1.00 3.74 166.90) = 99.995% kept T QD1 ILE 19 - HG LEU 71 4.38 +/- 1.02 3.724% * 0.0749% (0.14 0.02 0.02) = 0.003% QG2 VAL 18 - HG13 ILE 19 5.23 +/- 0.26 0.501% * 0.3795% (0.73 0.02 25.47) = 0.002% QG1 VAL 43 - HG13 ILE 19 9.15 +/- 0.61 0.018% * 0.2544% (0.49 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 8.97 +/- 0.56 0.020% * 0.1613% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 71 6.48 +/- 0.22 0.136% * 0.0231% (0.04 0.02 2.75) = 0.000% QG2 THR 46 - HG13 ILE 19 11.40 +/- 0.73 0.005% * 0.4365% (0.84 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 8.61 +/- 0.99 0.032% * 0.0544% (0.10 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 8.67 +/- 0.68 0.026% * 0.0365% (0.07 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 15.68 +/- 0.60 0.001% * 0.5044% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 12.57 +/- 0.77 0.003% * 0.1034% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 13.04 +/- 0.61 0.002% * 0.0723% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.38 +/- 1.45 0.001% * 0.0626% (0.12 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 11.27 +/- 0.47 0.005% * 0.0148% (0.03 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 166.9: * T HA ILE 19 - QD1 ILE 19 3.20 +/- 0.06 98.751% * 98.9158% (1.00 4.46 166.90) = 99.998% kept HA THR 26 - QD1 ILE 19 6.73 +/- 0.20 1.157% * 0.1106% (0.25 0.02 0.02) = 0.001% HA GLU- 25 - QD1 ILE 19 10.44 +/- 0.17 0.082% * 0.4094% (0.92 0.02 0.02) = 0.000% HA CYSS 53 - QD1 ILE 19 16.60 +/- 0.26 0.005% * 0.3978% (0.90 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 17.43 +/- 0.36 0.004% * 0.1665% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 166.9: * O T HB ILE 19 - QD1 ILE 19 2.84 +/- 0.04 98.305% * 97.2086% (1.00 3.74 166.90) = 99.995% kept QB GLU- 15 - QD1 ILE 19 6.36 +/- 0.46 0.898% * 0.2940% (0.57 0.02 0.02) = 0.003% HB2 GLN 17 - QD1 ILE 19 6.51 +/- 0.27 0.708% * 0.2940% (0.57 0.02 0.02) = 0.002% HB3 GLU- 25 - QD1 ILE 19 10.64 +/- 0.58 0.038% * 0.3969% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 12.53 +/- 0.34 0.014% * 0.5148% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 10.95 +/- 0.74 0.032% * 0.1156% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 17.58 +/- 0.60 0.002% * 0.5148% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 18.68 +/- 0.36 0.001% * 0.2135% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 18.44 +/- 0.56 0.001% * 0.1949% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 21.48 +/- 0.38 0.001% * 0.2528% (0.49 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 107 (1.42, 0.74, 12.33 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.94, residual support = 166.9: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.528% * 96.5992% (1.00 3.94 166.90) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.90 +/- 0.67 0.337% * 0.1675% (0.34 0.02 4.11) = 0.001% HB3 LYS+ 74 - QD1 ILE 19 6.79 +/- 0.19 0.105% * 0.2779% (0.57 0.02 5.43) = 0.000% QB ALA 61 - QD1 ILE 19 10.92 +/- 0.36 0.006% * 0.4259% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 10.71 +/- 0.39 0.007% * 0.3565% (0.73 0.02 0.02) = 0.000% T HG LEU 80 - QD1 ILE 19 11.31 +/- 0.40 0.005% * 0.4812% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 12.14 +/- 0.35 0.003% * 0.3752% (0.76 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 11.27 +/- 0.44 0.005% * 0.1515% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 13.40 +/- 0.38 0.002% * 0.2583% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.20 +/- 0.32 0.001% * 0.4866% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 18.35 +/- 0.98 0.000% * 0.2978% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 18.79 +/- 1.00 0.000% * 0.1224% (0.25 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 166.9: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 96.059% * 96.8699% (1.00 3.74 166.90) = 99.981% kept T HG LEU 71 - QD1 ILE 19 4.38 +/- 1.02 3.747% * 0.4642% (0.90 0.02 0.02) = 0.019% QG2 THR 39 - QD1 ILE 19 7.83 +/- 0.49 0.047% * 0.4323% (0.84 0.02 0.02) = 0.000% QB ALA 34 - QD1 ILE 19 6.63 +/- 0.25 0.118% * 0.1152% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 8.69 +/- 0.12 0.023% * 0.4778% (0.92 0.02 5.43) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 14.32 +/- 1.09 0.001% * 0.4896% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.93 +/- 0.35 0.002% * 0.1942% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 14.01 +/- 0.53 0.001% * 0.2930% (0.57 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 16.59 +/- 0.17 0.000% * 0.4323% (0.84 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 15.42 +/- 0.28 0.001% * 0.1291% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 21.51 +/- 0.43 0.000% * 0.1024% (0.20 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.00 99.998% * 97.4600% (1.00 2.31 15.23) = 100.000% kept HB3 LEU 31 - HA ALA 20 14.29 +/- 0.22 0.001% * 0.5457% (0.65 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.58 +/- 0.30 0.001% * 0.4776% (0.57 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 19.79 +/- 0.38 0.000% * 0.5794% (0.69 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 18.28 +/- 0.40 0.000% * 0.1477% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 24.17 +/- 0.53 0.000% * 0.6754% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 22.26 +/- 0.80 0.000% * 0.1142% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T HA ALA 20 - QB ALA 20 2.11 +/- 0.00 99.991% * 99.5063% (1.00 2.31 15.23) = 100.000% kept HA LEU 71 - QB ALA 20 10.01 +/- 0.17 0.009% * 0.3232% (0.38 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 20.59 +/- 0.36 0.000% * 0.1704% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.14, 1.14, 19.25 ppm): 1 diagonal assignment: * QB ALA 20 - QB ALA 20 (1.00) kept Peak 114 (4.59, 4.59, 57.78 ppm): 1 diagonal assignment: * HA CYS 21 - HA CYS 21 (1.00) kept Peak 115 (3.08, 4.59, 57.78 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.64, residual support = 28.1: * O T HB2 CYS 21 - HA CYS 21 3.02 +/- 0.01 99.982% * 99.2910% (1.00 2.64 28.10) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.74 +/- 0.22 0.018% * 0.2826% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.14 +/- 0.71 0.001% * 0.4264% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.45, residual support = 28.1: * O T HB3 CYS 21 - HA CYS 21 2.38 +/- 0.03 99.999% * 99.4698% (0.69 2.45 28.10) = 100.000% kept HG2 MET 96 - HA CYS 21 16.20 +/- 0.75 0.001% * 0.5302% (0.45 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.34, residual support = 28.1: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.4460% (0.69 2.34 28.10) = 100.000% kept HG2 MET 96 - HB2 CYS 21 13.47 +/- 0.74 0.001% * 0.5540% (0.45 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.34, residual support = 28.1: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.2029% (0.69 2.34 28.10) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.49 +/- 0.32 0.001% * 0.3178% (0.26 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 22.41 +/- 0.66 0.000% * 0.4794% (0.39 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.3: * O T HB2 HIS 22 - HA HIS 22 2.42 +/- 0.02 100.000% * 98.5648% (0.76 2.30 33.34) = 100.000% kept HA LEU 63 - HA HIS 22 21.70 +/- 0.31 0.000% * 1.0695% (0.94 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 24.61 +/- 1.94 0.000% * 0.3656% (0.32 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 125 (3.24, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.45, residual support = 33.3: * O T HB3 HIS 22 - HA HIS 22 3.03 +/- 0.00 99.999% * 99.5179% (0.95 3.45 33.34) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 21.03 +/- 1.28 0.001% * 0.4821% (0.79 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.3: * O T HA HIS 22 - HB2 HIS 22 2.42 +/- 0.02 99.997% * 98.2480% (0.76 2.30 33.34) = 100.000% kept HA VAL 43 - HB2 HIS 22 14.32 +/- 0.40 0.002% * 0.8556% (0.76 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.71 +/- 0.33 0.000% * 0.8964% (0.79 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 127 (3.50, 3.50, 29.58 ppm): 1 diagonal assignment: * HB2 HIS 22 - HB2 HIS 22 (0.64) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.3: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.6098% (0.80 4.26 33.34) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 21.82 +/- 1.41 0.000% * 0.3902% (0.67 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.45, residual support = 33.3: * O T HA HIS 22 - HB3 HIS 22 3.03 +/- 0.00 99.990% * 98.8263% (0.95 3.45 33.34) = 100.000% kept HA VAL 43 - HB3 HIS 22 14.11 +/- 0.27 0.010% * 0.5732% (0.95 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.74 +/- 0.41 0.001% * 0.6005% (0.99 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.3: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.2220% (0.80 4.26 33.34) = 100.000% kept HA LEU 63 - HB3 HIS 22 23.33 +/- 0.26 0.000% * 0.5798% (1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 26.08 +/- 1.94 0.000% * 0.1982% (0.34 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 19.3: * O T QG2 THR 23 - HA THR 23 2.25 +/- 0.21 99.979% * 98.3922% (0.80 3.25 19.27) = 100.000% kept QG2 THR 77 - HA THR 23 10.00 +/- 0.51 0.017% * 0.1684% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.96 +/- 0.13 0.002% * 0.5060% (0.67 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 17.31 +/- 0.53 0.001% * 0.3919% (0.52 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 17.26 +/- 0.50 0.001% * 0.1349% (0.18 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 18.22 +/- 0.53 0.000% * 0.1349% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.00 +/- 0.47 0.000% * 0.2716% (0.36 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.645, support = 3.25, residual support = 19.3: * O T HA THR 23 - QG2 THR 23 2.25 +/- 0.21 44.917% * 73.2997% (0.80 3.25 19.27) = 70.169% kept O HB THR 23 - QG2 THR 23 2.16 +/- 0.01 54.994% * 25.4516% (0.28 3.25 19.27) = 29.830% kept HA LEU 80 - QG2 THR 23 6.49 +/- 0.50 0.080% * 0.2317% (0.41 0.02 8.11) = 0.000% HA ASP- 78 - QG2 THR 23 10.64 +/- 0.56 0.004% * 0.5587% (0.99 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 11.07 +/- 0.38 0.003% * 0.0587% (0.10 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 13.72 +/- 0.18 0.001% * 0.0244% (0.04 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 18.22 +/- 0.53 0.000% * 0.1005% (0.18 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 17.26 +/- 0.50 0.000% * 0.0474% (0.08 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 18.25 +/- 0.53 0.000% * 0.0349% (0.06 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 19.56 +/- 0.48 0.000% * 0.0516% (0.09 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.84 +/- 0.42 0.000% * 0.1244% (0.22 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 19.27 +/- 0.49 0.000% * 0.0165% (0.03 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T QG1 VAL 24 - HA VAL 24 2.78 +/- 0.46 99.918% * 98.4532% (1.00 3.41 65.63) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.59 +/- 0.25 0.079% * 0.2593% (0.45 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 17.59 +/- 0.53 0.002% * 0.4830% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 28.09 +/- 1.05 0.000% * 0.5668% (0.98 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 25.61 +/- 0.55 0.000% * 0.2377% (0.41 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T HA VAL 24 - QG1 VAL 24 2.78 +/- 0.46 99.996% * 99.2741% (1.00 3.41 65.63) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.11 +/- 0.40 0.002% * 0.3772% (0.65 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 19.50 +/- 0.98 0.001% * 0.1298% (0.22 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 22.65 +/- 0.57 0.000% * 0.2188% (0.38 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 126.4: * O T HB2 GLU- 25 - HA GLU- 25 2.96 +/- 0.04 99.976% * 98.3436% (1.00 5.11 126.36) = 100.000% kept T HB2 GLU- 25 - HA SER 82 14.21 +/- 0.69 0.009% * 0.1246% (0.32 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.26 +/- 1.50 0.002% * 0.3770% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 16.41 +/- 0.50 0.004% * 0.2177% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 14.83 +/- 0.19 0.006% * 0.0705% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.80 +/- 0.47 0.001% * 0.3638% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.35 +/- 0.27 0.001% * 0.1312% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 21.18 +/- 1.16 0.001% * 0.0674% (0.18 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.66 +/- 1.16 0.000% * 0.1221% (0.32 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 24.92 +/- 0.45 0.000% * 0.1179% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 26.40 +/- 0.65 0.000% * 0.0425% (0.11 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 25.53 +/- 0.86 0.000% * 0.0218% (0.06 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.4: * O T HB3 GLU- 25 - HA GLU- 25 2.77 +/- 0.05 99.917% * 96.8331% (1.00 5.00 126.36) = 100.000% kept HG3 GLN 30 - HA GLU- 25 9.59 +/- 0.15 0.059% * 0.0966% (0.25 0.02 0.02) = 0.000% T HB ILE 19 - HA GLU- 25 12.78 +/- 0.23 0.011% * 0.2960% (0.76 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 13.95 +/- 1.05 0.007% * 0.1255% (0.32 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 18.39 +/- 0.52 0.001% * 0.3664% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 19.62 +/- 0.24 0.001% * 0.3664% (0.95 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 18.97 +/- 0.42 0.001% * 0.0959% (0.25 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 24.83 +/- 0.76 0.000% * 0.3235% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 20.70 +/- 0.52 0.001% * 0.1048% (0.27 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 17.14 +/- 0.49 0.002% * 0.0313% (0.08 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.09 +/- 0.66 0.000% * 0.2349% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.72 +/- 0.40 0.000% * 0.2661% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 23.66 +/- 0.69 0.000% * 0.1125% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 29.56 +/- 0.70 0.000% * 0.3474% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 25.19 +/- 0.57 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 25.29 +/- 0.33 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 30.95 +/- 0.61 0.000% * 0.0761% (0.20 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 31.95 +/- 0.53 0.000% * 0.0862% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.4: * O T HG2 GLU- 25 - HA GLU- 25 2.13 +/- 0.23 99.962% * 98.9747% (1.00 4.31 126.36) = 100.000% kept HB3 TRP 87 - HA SER 82 8.32 +/- 0.07 0.034% * 0.0667% (0.15 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 14.24 +/- 0.46 0.001% * 0.2058% (0.45 0.02 0.02) = 0.000% T HG2 GLU- 25 - HA SER 82 14.13 +/- 0.81 0.001% * 0.1487% (0.32 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.62 +/- 0.60 0.000% * 0.1565% (0.34 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 19.10 +/- 0.25 0.000% * 0.0507% (0.11 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 33.91 +/- 0.58 0.000% * 0.1722% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 32.42 +/- 0.54 0.000% * 0.1276% (0.28 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 30.35 +/- 0.44 0.000% * 0.0558% (0.12 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 29.23 +/- 0.41 0.000% * 0.0413% (0.09 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.4: * O T HG3 GLU- 25 - HA GLU- 25 3.36 +/- 0.08 99.728% * 97.5719% (1.00 3.72 126.36) = 100.000% kept HB2 GLU- 79 - HA GLU- 25 12.13 +/- 0.83 0.049% * 0.3180% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.11 +/- 0.55 0.143% * 0.1030% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 12.25 +/- 0.28 0.043% * 0.0761% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 15.21 +/- 1.02 0.013% * 0.2351% (0.45 0.02 0.02) = 0.000% T HG3 GLU- 25 - HA SER 82 14.91 +/- 0.69 0.014% * 0.1698% (0.32 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 19.24 +/- 0.91 0.003% * 0.2351% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 18.36 +/- 0.34 0.004% * 0.1607% (0.31 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 25.36 +/- 0.48 0.001% * 0.4960% (0.95 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 20.41 +/- 0.49 0.002% * 0.0894% (0.17 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.11 +/- 0.70 0.001% * 0.2758% (0.53 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 24.92 +/- 0.94 0.001% * 0.0761% (0.15 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 30.33 +/- 0.59 0.000% * 0.1458% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 29.93 +/- 0.55 0.000% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 126.4: * O T HA GLU- 25 - HB2 GLU- 25 2.96 +/- 0.04 99.980% * 99.1406% (1.00 5.11 126.36) = 100.000% kept HA ILE 19 - HB2 GLU- 25 13.66 +/- 0.37 0.011% * 0.3579% (0.92 0.02 0.02) = 0.000% T HA SER 82 - HB2 GLU- 25 14.21 +/- 0.69 0.009% * 0.2352% (0.61 0.02 0.02) = 0.000% HA CYSS 53 - HB2 GLU- 25 24.44 +/- 0.67 0.000% * 0.2663% (0.69 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 146 (2.20, 2.20, 28.95 ppm): 1 diagonal assignment: * HB2 GLU- 25 - HB2 GLU- 25 (1.00) kept Peak 147 (2.01, 2.20, 28.95 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 126.4: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.996% * 97.7332% (1.00 5.11 126.36) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 10.03 +/- 0.44 0.003% * 0.0953% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 12.78 +/- 0.43 0.001% * 0.2921% (0.76 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 18.49 +/- 0.69 0.000% * 0.3615% (0.95 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 19.03 +/- 0.33 0.000% * 0.3615% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 25.91 +/- 0.77 0.000% * 0.3192% (0.84 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 25.31 +/- 0.98 0.000% * 0.2318% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 27.06 +/- 0.58 0.000% * 0.2625% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 30.51 +/- 0.74 0.000% * 0.3428% (0.90 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 126.4: * O T HG2 GLU- 25 - HB2 GLU- 25 2.88 +/- 0.20 99.996% * 99.3522% (1.00 4.43 126.36) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 15.98 +/- 0.46 0.004% * 0.2013% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 21.55 +/- 0.60 0.001% * 0.1532% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 34.66 +/- 0.57 0.000% * 0.1685% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 33.15 +/- 0.56 0.000% * 0.1248% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.85, residual support = 126.4: * O T HG3 GLU- 25 - HB2 GLU- 25 2.72 +/- 0.12 99.976% * 98.3388% (1.00 3.85 126.36) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 11.49 +/- 0.94 0.021% * 0.3097% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 16.79 +/- 1.04 0.002% * 0.2289% (0.45 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 19.91 +/- 0.91 0.001% * 0.2289% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 25.54 +/- 0.63 0.000% * 0.4830% (0.95 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.15 +/- 0.74 0.000% * 0.2687% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 30.15 +/- 0.61 0.000% * 0.1420% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.4: * O T HA GLU- 25 - HB3 GLU- 25 2.77 +/- 0.05 99.987% * 99.1212% (1.00 5.00 126.36) = 100.000% kept T HA ILE 19 - HB3 GLU- 25 14.21 +/- 0.51 0.006% * 0.3660% (0.92 0.02 0.02) = 0.000% T HA SER 82 - HB3 GLU- 25 13.95 +/- 1.05 0.007% * 0.2405% (0.61 0.02 0.02) = 0.000% HA CYSS 53 - HB3 GLU- 25 24.76 +/- 0.58 0.000% * 0.2723% (0.69 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 151 (2.20, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 126.4: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.8371% (1.00 5.11 126.36) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 18.28 +/- 1.37 0.000% * 0.3789% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 18.14 +/- 0.45 0.000% * 0.2188% (0.57 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 22.04 +/- 0.68 0.000% * 0.3656% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.40 +/- 0.56 0.000% * 0.1318% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 23.36 +/- 1.24 0.000% * 0.0677% (0.18 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.4: * O T HG2 GLU- 25 - HB3 GLU- 25 2.83 +/- 0.11 99.996% * 99.3545% (1.00 4.44 126.36) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 15.93 +/- 0.58 0.003% * 0.2006% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 21.82 +/- 0.57 0.000% * 0.1526% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 34.95 +/- 0.55 0.000% * 0.1679% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 33.45 +/- 0.53 0.000% * 0.1244% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.4: * O T HG3 GLU- 25 - HB3 GLU- 25 2.32 +/- 0.10 99.992% * 98.3449% (1.00 3.87 126.36) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 11.66 +/- 0.80 0.007% * 0.3086% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 16.85 +/- 1.13 0.001% * 0.2281% (0.45 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 20.05 +/- 1.17 0.000% * 0.2281% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 25.74 +/- 0.59 0.000% * 0.4813% (0.95 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.31 +/- 0.69 0.000% * 0.2677% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 30.60 +/- 0.65 0.000% * 0.1415% (0.28 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.4: * O T HA GLU- 25 - HG2 GLU- 25 2.13 +/- 0.23 99.998% * 98.9827% (1.00 4.31 126.36) = 100.000% kept T HA SER 82 - HG2 GLU- 25 14.13 +/- 0.81 0.001% * 0.2784% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 15.68 +/- 0.28 0.001% * 0.4237% (0.92 0.02 0.02) = 0.000% HA CYSS 53 - HG2 GLU- 25 26.29 +/- 0.62 0.000% * 0.3153% (0.69 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.20, 2.52, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 126.4: * O T HB2 GLU- 25 - HG2 GLU- 25 2.88 +/- 0.20 99.995% * 98.6586% (1.00 4.43 126.36) = 100.000% kept QG GLN 17 - HG2 GLU- 25 19.47 +/- 1.61 0.001% * 0.4370% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 18.43 +/- 0.57 0.002% * 0.2524% (0.57 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.53 +/- 0.50 0.000% * 0.4218% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.55 +/- 0.59 0.001% * 0.1521% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 22.57 +/- 1.10 0.000% * 0.0781% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.4: * O T HB3 GLU- 25 - HG2 GLU- 25 2.83 +/- 0.11 99.966% * 97.3988% (1.00 4.44 126.36) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 11.24 +/- 0.39 0.026% * 0.1094% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.40 +/- 0.35 0.006% * 0.3352% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.51 +/- 0.62 0.001% * 0.4149% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.03 +/- 0.30 0.001% * 0.4149% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 26.64 +/- 0.79 0.000% * 0.3663% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 26.55 +/- 0.85 0.000% * 0.2660% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 28.24 +/- 0.58 0.000% * 0.3013% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 31.56 +/- 0.74 0.000% * 0.3933% (0.90 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.4: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 98.0735% (1.00 3.31 126.36) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 13.40 +/- 0.96 0.001% * 0.3592% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 15.73 +/- 1.31 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 21.08 +/- 0.91 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.13 +/- 0.60 0.000% * 0.5602% (0.95 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 26.92 +/- 0.75 0.000% * 0.3115% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 32.13 +/- 0.59 0.000% * 0.1646% (0.28 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.4: * O T HA GLU- 25 - HG3 GLU- 25 3.36 +/- 0.08 99.977% * 98.8229% (1.00 3.72 126.36) = 100.000% kept T HA SER 82 - HG3 GLU- 25 14.91 +/- 0.69 0.014% * 0.3221% (0.61 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.02 +/- 0.24 0.009% * 0.4902% (0.92 0.02 0.02) = 0.000% HA CYSS 53 - HG3 GLU- 25 26.84 +/- 0.60 0.000% * 0.3648% (0.69 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.85, residual support = 126.4: * O T HB2 GLU- 25 - HG3 GLU- 25 2.72 +/- 0.12 99.998% * 98.4618% (1.00 3.85 126.36) = 100.000% kept QG GLN 17 - HG3 GLU- 25 19.79 +/- 1.47 0.001% * 0.5011% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 19.69 +/- 0.50 0.001% * 0.2895% (0.57 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.53 +/- 0.46 0.000% * 0.4836% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 22.86 +/- 0.31 0.000% * 0.1744% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 23.98 +/- 1.15 0.000% * 0.0895% (0.18 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.4: * O T HB3 GLU- 25 - HG3 GLU- 25 2.32 +/- 0.10 99.993% * 97.0232% (1.00 3.87 126.36) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 12.02 +/- 0.20 0.005% * 0.1252% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.01 +/- 0.26 0.001% * 0.3836% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 20.04 +/- 0.51 0.000% * 0.4748% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 21.35 +/- 0.35 0.000% * 0.4748% (0.95 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 27.64 +/- 0.75 0.000% * 0.4192% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 27.23 +/- 0.68 0.000% * 0.3044% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 28.99 +/- 0.37 0.000% * 0.3448% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 32.56 +/- 0.70 0.000% * 0.4501% (0.90 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.4: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.1364% (1.00 3.31 126.36) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 17.30 +/- 0.51 0.000% * 0.2684% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 23.65 +/- 0.59 0.000% * 0.2042% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 36.87 +/- 0.56 0.000% * 0.2246% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 35.37 +/- 0.53 0.000% * 0.1664% (0.28 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.33, 2.33, 37.82 ppm): 1 diagonal assignment: * HG3 GLU- 25 - HG3 GLU- 25 (1.00) kept Peak 165 (4.15, 4.15, 66.74 ppm): 1 diagonal assignment: * HA THR 26 - HA THR 26 (1.00) kept Peak 166 (4.23, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 27.9: * O T HB THR 26 - HA THR 26 3.05 +/- 0.01 99.999% * 36.7127% (1.00 0.02 27.85) = 100.000% kept HA ASP- 62 - HA THR 26 23.97 +/- 0.50 0.000% * 33.8901% (0.92 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 31.38 +/- 0.45 0.000% * 29.3972% (0.80 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 20 structures by 0.48 A, eliminated. Peak unassigned. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 27.9: * O T QG2 THR 26 - HA THR 26 2.55 +/- 0.04 99.987% * 97.0804% (1.00 2.96 27.85) = 100.000% kept HB2 LYS+ 74 - HA THR 26 11.75 +/- 0.36 0.011% * 0.5891% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 22.02 +/- 1.20 0.000% * 0.6511% (0.99 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.33 +/- 0.58 0.001% * 0.1826% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.39 +/- 0.70 0.000% * 0.4250% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 27.09 +/- 1.19 0.000% * 0.6340% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 20.92 +/- 0.56 0.000% * 0.1300% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.67 +/- 0.73 0.000% * 0.1300% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 26.65 +/- 0.42 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 27.65 +/- 1.11 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 0.02, residual support = 27.8: * O T HA THR 26 - HB THR 26 3.05 +/- 0.01 99.452% * 22.7542% (1.00 0.02 27.85) = 99.836% kept HA ASN 28 - HB THR 26 7.64 +/- 0.09 0.402% * 7.0230% (0.31 0.02 0.21) = 0.125% HA ILE 19 - HB THR 26 9.19 +/- 0.22 0.134% * 5.6738% (0.25 0.02 0.02) = 0.034% HA ALA 34 - HB THR 26 14.57 +/- 0.23 0.008% * 11.0757% (0.49 0.02 0.02) = 0.004% HA1 GLY 101 - HB THR 26 20.58 +/- 2.77 0.001% * 15.6300% (0.69 0.02 0.02) = 0.001% HA CYSS 53 - HB THR 26 20.50 +/- 0.57 0.001% * 11.0757% (0.49 0.02 0.02) = 0.001% HA GLU- 114 - HB THR 26 27.82 +/- 0.61 0.000% * 19.0059% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 24.59 +/- 0.54 0.000% * 7.7616% (0.34 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 20 structures by 0.33 A, eliminated. Peak unassigned. Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 27.9: * O T QG2 THR 26 - HB THR 26 2.14 +/- 0.00 99.989% * 97.0818% (1.00 2.96 27.85) = 100.000% kept HB2 LYS+ 74 - HB THR 26 9.98 +/- 0.44 0.010% * 0.5889% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 21.18 +/- 1.26 0.000% * 0.6508% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.09 +/- 0.64 0.000% * 0.1826% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.10 +/- 0.72 0.000% * 0.4248% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 26.86 +/- 1.09 0.000% * 0.6337% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 21.44 +/- 0.60 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 26.37 +/- 0.65 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 26.25 +/- 1.11 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 26.21 +/- 0.44 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 27.9: * O T HA THR 26 - QG2 THR 26 2.55 +/- 0.04 99.030% * 97.7544% (1.00 2.96 27.85) = 99.998% kept HA ILE 19 - QG2 THR 26 6.02 +/- 0.17 0.586% * 0.1649% (0.25 0.02 0.02) = 0.001% HA ASN 28 - QG2 THR 26 6.52 +/- 0.07 0.362% * 0.2042% (0.31 0.02 0.21) = 0.001% HA ALA 34 - QG2 THR 26 10.77 +/- 0.20 0.018% * 0.3220% (0.49 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 16.69 +/- 2.22 0.002% * 0.4544% (0.69 0.02 0.02) = 0.000% HA CYSS 53 - QG2 THR 26 16.91 +/- 0.39 0.001% * 0.3220% (0.49 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.74 +/- 0.42 0.000% * 0.5525% (0.84 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.82 +/- 0.37 0.000% * 0.2256% (0.34 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 27.9: * O T HB THR 26 - QG2 THR 26 2.14 +/- 0.00 100.000% * 98.8475% (1.00 2.96 27.85) = 100.000% kept HA ASP- 62 - QG2 THR 26 17.80 +/- 0.41 0.000% * 0.6171% (0.92 0.02 0.02) = 0.000% T HA SER 117 - QG2 THR 26 24.68 +/- 0.35 0.000% * 0.5353% (0.80 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 173 (1.50, 1.50, 23.02 ppm): 1 diagonal assignment: * QG2 THR 26 - QG2 THR 26 (1.00) kept Peak 174 (4.49, 4.49, 60.67 ppm): 1 diagonal assignment: * HA TRP 27 - HA TRP 27 (1.00) kept Peak 175 (3.56, 4.49, 60.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 90.5: * O T HB2 TRP 27 - HA TRP 27 2.95 +/- 0.03 99.973% * 99.3516% (1.00 4.44 90.50) = 100.000% kept HA THR 77 - HA TRP 27 11.69 +/- 0.15 0.026% * 0.2007% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 18.98 +/- 0.41 0.001% * 0.4477% (1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 176 (2.99, 4.49, 60.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 90.5: * O T HB3 TRP 27 - HA TRP 27 2.26 +/- 0.02 99.996% * 98.5117% (1.00 3.76 90.50) = 100.000% kept HB2 PHE 97 - HA TRP 27 15.88 +/- 0.42 0.001% * 0.5224% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.40 +/- 0.87 0.001% * 0.3597% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 15.37 +/- 0.60 0.001% * 0.2347% (0.45 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 16.62 +/- 0.69 0.001% * 0.2549% (0.49 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 16.65 +/- 0.56 0.001% * 0.1166% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 90.5: * O T HA TRP 27 - HB2 TRP 27 2.95 +/- 0.03 99.997% * 98.9964% (1.00 4.44 90.50) = 100.000% kept HA ALA 91 - HB2 TRP 27 18.32 +/- 0.35 0.002% * 0.4118% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 20.02 +/- 0.46 0.001% * 0.3572% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 22.76 +/- 0.50 0.000% * 0.2347% (0.53 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 178 (3.56, 3.56, 30.32 ppm): 1 diagonal assignment: * HB2 TRP 27 - HB2 TRP 27 (1.00) kept Peak 179 (2.99, 3.56, 30.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 90.5: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 98.7353% (1.00 4.44 90.50) = 100.000% kept HB2 PHE 97 - HB2 TRP 27 17.04 +/- 0.49 0.000% * 0.4440% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 TRP 27 16.40 +/- 1.00 0.000% * 0.3056% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 17.16 +/- 0.59 0.000% * 0.1995% (0.45 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 18.12 +/- 0.72 0.000% * 0.2166% (0.49 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.07 +/- 0.70 0.000% * 0.0991% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 180 (4.49, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 90.5: * O T HA TRP 27 - HB3 TRP 27 2.26 +/- 0.02 99.999% * 98.8182% (1.00 3.76 90.50) = 100.000% kept HA ALA 91 - HB3 TRP 27 17.41 +/- 0.29 0.000% * 0.4848% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.75 +/- 0.47 0.000% * 0.4206% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 21.42 +/- 0.44 0.000% * 0.2763% (0.53 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 181 (3.56, 2.99, 30.32 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 90.5: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.996% * 99.3516% (1.00 4.44 90.50) = 100.000% kept HA THR 77 - HB3 TRP 27 9.55 +/- 0.14 0.004% * 0.2007% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 17.64 +/- 0.49 0.000% * 0.4477% (1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.22, residual support = 87.2: * O T HB2 ASN 28 - HA ASN 28 3.06 +/- 0.01 99.248% * 98.1960% (1.00 4.22 87.19) = 99.998% kept QE LYS+ 33 - HA ASN 28 8.92 +/- 1.28 0.227% * 0.4564% (0.98 0.02 0.02) = 0.001% T HB2 ASN 35 - HA ASN 28 7.62 +/- 0.40 0.436% * 0.2087% (0.45 0.02 0.02) = 0.001% HB2 ASP- 86 - HA ASN 28 10.18 +/- 0.34 0.075% * 0.3728% (0.80 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.06 +/- 0.51 0.011% * 0.0718% (0.15 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 18.38 +/- 0.54 0.002% * 0.2450% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 21.65 +/- 1.39 0.001% * 0.4493% (0.97 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 87.2: * O T HB3 ASN 28 - HA ASN 28 2.54 +/- 0.06 99.438% * 99.2689% (1.00 4.20 87.19) = 99.998% kept HG2 GLN 30 - HA ASN 28 6.06 +/- 0.20 0.561% * 0.4364% (0.92 0.02 8.06) = 0.002% QE LYS+ 121 - HA ASN 28 21.91 +/- 1.05 0.000% * 0.2119% (0.45 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 24.41 +/- 1.18 0.000% * 0.0828% (0.18 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.22, residual support = 87.2: * O T HA ASN 28 - HB2 ASN 28 3.06 +/- 0.01 90.795% * 96.8189% (1.00 4.22 87.19) = 99.985% kept HA THR 26 - HB2 ASN 28 4.82 +/- 0.18 6.089% * 0.1417% (0.31 0.02 0.21) = 0.010% HA ALA 34 - HB2 ASN 35 5.68 +/- 0.27 2.307% * 0.1351% (0.29 0.02 18.32) = 0.004% T HA ASN 28 - HB2 ASN 35 7.62 +/- 0.40 0.399% * 0.1428% (0.31 0.02 0.02) = 0.001% HA1 GLY 101 - HB2 ASN 35 9.20 +/- 2.42 0.349% * 0.1143% (0.25 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.18 +/- 0.17 0.023% * 0.4343% (0.95 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 16.50 +/- 2.81 0.006% * 0.3676% (0.80 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.17 +/- 0.40 0.023% * 0.0441% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 15.04 +/- 0.39 0.007% * 0.0804% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 26.18 +/- 0.54 0.000% * 0.4580% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 24.05 +/- 0.67 0.000% * 0.1425% (0.31 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 27.98 +/- 0.61 0.000% * 0.2970% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 28.77 +/- 0.72 0.000% * 0.2970% (0.65 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 20.62 +/- 0.46 0.001% * 0.0250% (0.05 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.31 +/- 0.76 0.000% * 0.0924% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 26.17 +/- 1.20 0.000% * 0.0751% (0.16 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 32.42 +/- 1.03 0.000% * 0.2415% (0.53 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 30.55 +/- 0.65 0.000% * 0.0924% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 87.2: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.958% * 99.0998% (1.00 5.15 87.19) = 100.000% kept HG2 GLN 30 - HB2 ASN 28 6.82 +/- 0.18 0.029% * 0.3553% (0.92 0.02 8.06) = 0.000% T HB3 ASN 28 - HB2 ASN 35 8.15 +/- 0.32 0.010% * 0.1197% (0.31 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 35 10.06 +/- 0.50 0.003% * 0.1105% (0.29 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 19.59 +/- 1.34 0.000% * 0.0537% (0.14 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 24.57 +/- 1.06 0.000% * 0.1726% (0.45 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 27.07 +/- 1.09 0.000% * 0.0674% (0.18 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 22.68 +/- 1.27 0.000% * 0.0210% (0.05 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 87.2: * O T HA ASN 28 - HB3 ASN 28 2.54 +/- 0.06 99.557% * 97.6526% (1.00 4.20 87.19) = 99.999% kept HA THR 26 - HB3 ASN 28 6.35 +/- 0.18 0.425% * 0.1435% (0.31 0.02 0.21) = 0.001% HA ALA 34 - HB3 ASN 28 11.47 +/- 0.14 0.012% * 0.4399% (0.95 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 ASN 28 15.09 +/- 2.80 0.004% * 0.3723% (0.80 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 15.51 +/- 0.31 0.002% * 0.0814% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 26.02 +/- 0.63 0.000% * 0.4640% (1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 28.44 +/- 0.81 0.000% * 0.3008% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 28.70 +/- 0.60 0.000% * 0.3008% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 31.86 +/- 1.09 0.000% * 0.2447% (0.53 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.93, 2.73, 38.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 87.2: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.982% * 98.5173% (1.00 5.15 87.19) = 100.000% kept QE LYS+ 33 - HB3 ASN 28 9.55 +/- 1.42 0.006% * 0.3751% (0.98 0.02 0.02) = 0.000% T HB2 ASN 35 - HB3 ASN 28 8.15 +/- 0.32 0.010% * 0.1716% (0.45 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 11.31 +/- 0.41 0.001% * 0.3064% (0.80 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 15.56 +/- 0.58 0.000% * 0.0590% (0.15 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 19.84 +/- 0.58 0.000% * 0.2013% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 23.47 +/- 1.39 0.000% * 0.3693% (0.97 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 4.71, residual support = 89.2: * O T HB2 GLU- 29 - HA GLU- 29 2.95 +/- 0.14 99.326% * 96.7797% (1.00 4.71 89.18) = 99.999% kept T HB2 GLU- 29 - HA LYS+ 33 8.36 +/- 0.39 0.201% * 0.1127% (0.27 0.02 0.02) = 0.000% T HB2 GLU- 29 - HA GLN 32 8.32 +/- 0.10 0.201% * 0.0920% (0.22 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 12.72 +/- 1.36 0.020% * 0.1268% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.21 +/- 1.37 0.079% * 0.0223% (0.05 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 11.57 +/- 1.38 0.039% * 0.0348% (0.08 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 13.12 +/- 1.36 0.016% * 0.0813% (0.20 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 11.82 +/- 1.11 0.028% * 0.0423% (0.10 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 14.69 +/- 0.21 0.007% * 0.1542% (0.37 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 11.73 +/- 1.15 0.030% * 0.0345% (0.08 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 16.54 +/- 1.16 0.003% * 0.1542% (0.37 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.33 +/- 0.54 0.003% * 0.1842% (0.45 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 16.36 +/- 0.58 0.004% * 0.1142% (0.28 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 14.39 +/- 0.32 0.008% * 0.0423% (0.10 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 21.34 +/- 0.44 0.001% * 0.4027% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.66 +/- 1.42 0.012% * 0.0182% (0.04 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.03 +/- 1.41 0.007% * 0.0284% (0.07 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 15.64 +/- 0.24 0.005% * 0.0345% (0.08 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 23.05 +/- 0.49 0.000% * 0.2822% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 22.25 +/- 0.73 0.001% * 0.1842% (0.45 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 17.58 +/- 0.59 0.002% * 0.0313% (0.08 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 17.66 +/- 0.58 0.002% * 0.0256% (0.06 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.41 +/- 0.34 0.001% * 0.0774% (0.19 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.87 +/- 0.51 0.001% * 0.0632% (0.15 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 22.43 +/- 0.45 0.001% * 0.0902% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 28.33 +/- 0.59 0.000% * 0.3289% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 24.09 +/- 0.46 0.000% * 0.1104% (0.27 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 20.55 +/- 0.45 0.001% * 0.0413% (0.10 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 21.52 +/- 0.57 0.001% * 0.0505% (0.12 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 22.40 +/- 0.81 0.001% * 0.0413% (0.10 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 26.76 +/- 0.65 0.000% * 0.0902% (0.22 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 24.82 +/- 0.56 0.000% * 0.0505% (0.12 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 27.45 +/- 0.53 0.000% * 0.0737% (0.18 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.9, support = 5.01, residual support = 89.2: * O T HG3 GLU- 29 - HA GLU- 29 2.84 +/- 0.23 35.701% * 55.3117% (1.00 5.05 89.18) = 51.087% kept O HB3 GLU- 29 - HA GLU- 29 2.72 +/- 0.12 43.301% * 43.6478% (0.80 4.97 89.18) = 48.897% kept QB GLU- 36 - HA LYS+ 33 3.23 +/- 0.34 17.861% * 0.0293% (0.13 0.02 0.02) = 0.014% QB GLU- 36 - HA GLN 32 4.36 +/- 0.20 2.689% * 0.0239% (0.11 0.02 0.02) = 0.002% QB GLU- 36 - HA GLU- 29 7.68 +/- 0.33 0.087% * 0.1067% (0.49 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 7.13 +/- 0.41 0.138% * 0.0481% (0.22 0.02 0.02) = 0.000% T HG3 GLU- 29 - HA LYS+ 33 8.77 +/- 0.81 0.057% * 0.0601% (0.27 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.86 +/- 0.12 0.073% * 0.0393% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 8.33 +/- 0.17 0.053% * 0.0491% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.61 +/- 0.39 0.023% * 0.0436% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.34 +/- 0.12 0.014% * 0.0356% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.07 +/- 0.25 0.001% * 0.1591% (0.72 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 16.60 +/- 0.83 0.001% * 0.0901% (0.41 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 25.03 +/- 0.58 0.000% * 0.2073% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 20.09 +/- 0.93 0.000% * 0.0202% (0.09 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 21.48 +/- 0.86 0.000% * 0.0247% (0.11 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 25.00 +/- 0.84 0.000% * 0.0464% (0.21 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 27.63 +/- 0.67 0.000% * 0.0569% (0.26 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 89.2: * O T HG2 GLU- 29 - HA GLU- 29 2.34 +/- 0.29 99.560% * 97.6023% (1.00 4.48 89.18) = 99.999% kept T HG2 GLU- 29 - HA LYS+ 33 7.46 +/- 0.74 0.313% * 0.1196% (0.27 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA GLN 32 7.58 +/- 0.12 0.117% * 0.0977% (0.22 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 15.77 +/- 0.47 0.001% * 0.4208% (0.96 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.04 +/- 0.25 0.001% * 0.2821% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 15.54 +/- 0.79 0.002% * 0.0943% (0.22 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 16.93 +/- 0.78 0.001% * 0.0971% (0.22 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 19.34 +/- 0.76 0.000% * 0.1154% (0.26 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 15.01 +/- 0.82 0.002% * 0.0217% (0.05 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.77 +/- 0.56 0.001% * 0.0266% (0.06 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.23 +/- 0.32 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.72 +/- 0.30 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 26.14 +/- 0.52 0.000% * 0.2645% (0.61 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.48 +/- 0.37 0.000% * 0.1087% (0.25 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 27.38 +/- 0.55 0.000% * 0.2821% (0.65 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 24.66 +/- 0.60 0.000% * 0.0725% (0.17 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.35 +/- 0.17 0.000% * 0.0298% (0.07 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.60 +/- 0.37 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 26.40 +/- 0.64 0.000% * 0.0592% (0.14 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 27.64 +/- 0.59 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 27.81 +/- 0.53 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 1 structures by 0.01 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.71, residual support = 89.2: * O T HA GLU- 29 - HB2 GLU- 29 2.95 +/- 0.14 99.570% * 97.4100% (1.00 4.71 89.18) = 99.999% kept T HA LYS+ 33 - HB2 GLU- 29 8.36 +/- 0.39 0.201% * 0.3920% (0.95 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 8.32 +/- 0.10 0.201% * 0.1858% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 13.02 +/- 0.34 0.014% * 0.4144% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 15.41 +/- 0.68 0.005% * 0.4107% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.16 +/- 0.32 0.006% * 0.2847% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 20.42 +/- 0.53 0.001% * 0.3009% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 20.99 +/- 0.32 0.001% * 0.2017% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 29.45 +/- 0.66 0.000% * 0.2847% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 25.51 +/- 0.82 0.000% * 0.1152% (0.28 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.25, 2.25, 30.32 ppm): 1 diagonal assignment: * HB2 GLU- 29 - HB2 GLU- 29 (1.00) kept Peak 198 (2.16, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.83, support = 4.53, residual support = 89.2: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 87.847% * 43.9109% (0.80 4.52 89.18) = 85.128% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.44 +/- 0.02 12.150% * 55.4660% (1.00 4.58 89.18) = 14.872% kept QB GLU- 36 - HB2 GLU- 29 9.96 +/- 0.39 0.003% * 0.1180% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 GLU- 29 14.44 +/- 0.80 0.000% * 0.0997% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.06 +/- 0.25 0.000% * 0.1761% (0.73 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 24.32 +/- 0.59 0.000% * 0.2294% (0.95 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 89.2: * O T HG2 GLU- 29 - HB2 GLU- 29 3.05 +/- 0.01 99.987% * 98.4158% (1.00 4.15 89.18) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.91 +/- 0.43 0.005% * 0.4581% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 16.70 +/- 0.46 0.004% * 0.3071% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 17.13 +/- 0.77 0.003% * 0.1057% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.96 +/- 0.46 0.000% * 0.2879% (0.61 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 21.90 +/- 0.54 0.001% * 0.1184% (0.25 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 26.12 +/- 0.73 0.000% * 0.3071% (0.65 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.48, residual support = 89.2: * O T HA GLU- 29 - HG2 GLU- 29 2.34 +/- 0.29 99.561% * 97.2775% (1.00 4.48 89.18) = 99.998% kept T HA LYS+ 33 - HG2 GLU- 29 7.46 +/- 0.74 0.313% * 0.4120% (0.95 0.02 0.02) = 0.001% T HA GLN 32 - HG2 GLU- 29 7.58 +/- 0.12 0.117% * 0.1953% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLU- 29 15.10 +/- 1.03 0.004% * 0.4356% (1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 16.10 +/- 1.01 0.003% * 0.2992% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 17.00 +/- 0.76 0.001% * 0.4317% (0.99 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.09 +/- 0.52 0.000% * 0.3163% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 22.81 +/- 0.30 0.000% * 0.2120% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 31.50 +/- 0.83 0.000% * 0.2992% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.19 +/- 0.86 0.000% * 0.1211% (0.28 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 89.2: * O T HB2 GLU- 29 - HG2 GLU- 29 3.05 +/- 0.01 99.929% * 16.9500% (1.00 0.02 89.18) = 99.979% kept QG GLU- 14 - HG2 GLU- 29 12.24 +/- 1.57 0.033% * 5.2316% (0.31 0.02 0.02) = 0.010% QG GLU- 15 - HG2 GLU- 29 13.35 +/- 1.72 0.021% * 3.3544% (0.20 0.02 0.02) = 0.004% HB3 PHE 72 - HG2 GLU- 29 15.60 +/- 0.96 0.006% * 6.3615% (0.38 0.02 0.02) = 0.002% HB3 ASP- 76 - HG2 GLU- 29 17.75 +/- 0.70 0.003% * 7.5992% (0.45 0.02 0.02) = 0.001% HG2 GLU- 100 - HG2 GLU- 29 18.29 +/- 1.47 0.002% * 6.3615% (0.38 0.02 0.02) = 0.001% HB2 ASP- 44 - HG2 GLU- 29 17.35 +/- 0.86 0.003% * 4.7127% (0.28 0.02 0.02) = 0.001% HG3 MET 92 - HG2 GLU- 29 22.51 +/- 0.66 0.001% * 16.6143% (0.98 0.02 0.02) = 0.001% HB2 ASP- 105 - HG2 GLU- 29 24.78 +/- 0.79 0.000% * 11.6431% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 23.51 +/- 0.69 0.000% * 7.5992% (0.45 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 29.63 +/- 1.05 0.000% * 13.5725% (0.80 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 20 structures by 0.35 A, eliminated. Peak unassigned. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.985, support = 4.41, residual support = 89.2: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 90.955% * 55.4563% (1.00 4.41 89.18) = 92.707% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.58 +/- 0.03 9.039% * 43.8975% (0.80 4.36 89.18) = 7.293% kept T QB GLU- 36 - HG2 GLU- 29 8.67 +/- 0.43 0.007% * 0.1224% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 16.63 +/- 0.60 0.000% * 0.1826% (0.73 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 16.94 +/- 0.87 0.000% * 0.1034% (0.41 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 26.50 +/- 0.60 0.000% * 0.2378% (0.95 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 207 (2.43, 2.43, 36.74 ppm): 1 diagonal assignment: * HG2 GLU- 29 - HG2 GLU- 29 (1.00) kept Peak 208 (3.84, 3.84, 58.37 ppm): 1 diagonal assignment: * HA GLN 30 - HA GLN 30 (1.00) kept Peak 209 (2.04, 3.84, 58.37 ppm): 11 chemical-shift based assignments, quality = 0.99, support = 4.86, residual support = 160.1: * O T HB2 GLN 30 - HA GLN 30 2.53 +/- 0.04 90.902% * 53.4696% (1.00 4.87 160.12) = 92.202% kept O T HG3 GLN 30 - HA GLN 30 3.71 +/- 0.02 9.066% * 45.3434% (0.87 4.76 160.12) = 7.798% kept QB GLU- 15 - HA GLN 30 10.18 +/- 0.54 0.023% * 0.0384% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 15.19 +/- 0.94 0.002% * 0.2176% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 12.97 +/- 0.31 0.005% * 0.0384% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 16.01 +/- 0.58 0.001% * 0.1068% (0.49 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 18.75 +/- 0.26 0.001% * 0.1243% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 24.13 +/- 0.34 0.000% * 0.2026% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 25.14 +/- 0.38 0.000% * 0.2195% (1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 27.97 +/- 0.44 0.000% * 0.1904% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 26.47 +/- 0.56 0.000% * 0.0489% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 210 (1.89, 3.84, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.936, support = 4.85, residual support = 146.4: * O T HB3 GLN 30 - HA GLN 30 3.05 +/- 0.00 27.538% * 94.7425% (1.00 5.24 160.12) = 91.412% kept QB LYS+ 33 - HA GLN 30 2.56 +/- 0.46 72.453% * 3.3830% (0.25 0.75 0.02) = 8.588% kept HB3 LYS+ 38 - HA GLN 30 12.89 +/- 0.20 0.005% * 0.3422% (0.95 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 18.55 +/- 2.87 0.002% * 0.0634% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 18.12 +/- 0.38 0.001% * 0.1487% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 18.02 +/- 0.30 0.001% * 0.1358% (0.38 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 21.11 +/- 0.58 0.000% * 0.3492% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 23.19 +/- 0.38 0.000% * 0.3022% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 18.08 +/- 0.58 0.001% * 0.0634% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 24.81 +/- 0.41 0.000% * 0.3022% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 23.59 +/- 0.43 0.000% * 0.1117% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 26.63 +/- 0.50 0.000% * 0.0558% (0.15 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 160.1: * O T HG2 GLN 30 - HA GLN 30 3.01 +/- 0.18 99.588% * 99.3380% (1.00 5.86 160.12) = 99.999% kept HB3 ASN 28 - HA GLN 30 7.58 +/- 0.09 0.410% * 0.3132% (0.92 0.02 8.06) = 0.001% QE LYS+ 121 - HA GLN 30 20.73 +/- 1.17 0.001% * 0.2331% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 21.32 +/- 0.89 0.001% * 0.1157% (0.34 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 212 (3.84, 2.04, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 160.1: * O T HA GLN 30 - HB2 GLN 30 2.53 +/- 0.04 99.813% * 98.6503% (1.00 4.87 160.12) = 100.000% kept HB THR 39 - HB2 GLN 30 8.09 +/- 0.58 0.101% * 0.1010% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 8.67 +/- 0.54 0.064% * 0.0625% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 12.51 +/- 2.55 0.018% * 0.1126% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 16.17 +/- 0.77 0.002% * 0.2293% (0.57 0.02 0.02) = 0.000% HB2 CYSS 53 - HB2 GLN 30 19.96 +/- 0.58 0.000% * 0.3095% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 22.73 +/- 0.78 0.000% * 0.4014% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 17.03 +/- 0.40 0.001% * 0.0625% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 22.02 +/- 0.37 0.000% * 0.0709% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 213 (2.04, 2.04, 28.09 ppm): 1 diagonal assignment: * HB2 GLN 30 - HB2 GLN 30 (1.00) kept Peak 214 (1.89, 2.04, 28.09 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 160.1: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.554% * 97.9149% (1.00 5.10 160.12) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.36 +/- 0.23 0.444% * 0.0957% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 13.15 +/- 0.15 0.001% * 0.3632% (0.95 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 16.14 +/- 0.40 0.000% * 0.1578% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 18.85 +/- 0.62 0.000% * 0.3705% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.85 +/- 0.39 0.000% * 0.1441% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 15.90 +/- 0.61 0.000% * 0.0672% (0.18 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 20.74 +/- 0.40 0.000% * 0.3207% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 22.63 +/- 0.39 0.000% * 0.3207% (0.84 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 19.49 +/- 2.48 0.000% * 0.0672% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 21.50 +/- 0.45 0.000% * 0.1185% (0.31 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 24.48 +/- 0.49 0.000% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 160.1: * O T HG2 GLN 30 - HB2 GLN 30 3.05 +/- 0.00 99.772% * 99.3368% (1.00 5.84 160.12) = 99.999% kept HB3 ASN 28 - HB2 GLN 30 8.43 +/- 0.08 0.225% * 0.3138% (0.92 0.02 8.06) = 0.001% QE LYS+ 121 - HB2 GLN 30 19.02 +/- 1.07 0.002% * 0.2335% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 19.38 +/- 0.91 0.002% * 0.1159% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.84, 1.89, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.24, residual support = 160.1: * O T HA GLN 30 - HB3 GLN 30 3.05 +/- 0.00 99.755% * 98.7434% (1.00 5.24 160.12) = 100.000% kept HB THR 39 - HB3 GLN 30 9.55 +/- 0.61 0.114% * 0.0940% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 9.92 +/- 0.51 0.088% * 0.0582% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 13.76 +/- 2.56 0.027% * 0.1048% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 14.51 +/- 0.75 0.009% * 0.2135% (0.57 0.02 0.02) = 0.000% HB2 CYSS 53 - HB3 GLN 30 19.75 +/- 0.65 0.001% * 0.2882% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 16.23 +/- 0.27 0.004% * 0.0582% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 22.27 +/- 0.78 0.001% * 0.3737% (0.99 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 22.51 +/- 0.37 0.001% * 0.0660% (0.18 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 0.987, support = 5.09, residual support = 160.1: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 88.267% * 53.4577% (1.00 5.10 160.12) = 89.856% kept O HG3 GLN 30 - HB3 GLN 30 2.46 +/- 0.05 11.730% * 45.4087% (0.87 4.99 160.12) = 10.144% kept QB GLU- 15 - HB3 GLN 30 11.45 +/- 0.56 0.001% * 0.0367% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 30 15.48 +/- 0.85 0.000% * 0.2078% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 12.89 +/- 0.33 0.001% * 0.0367% (0.18 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 16.18 +/- 0.30 0.000% * 0.1187% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 16.76 +/- 0.65 0.000% * 0.1020% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 21.49 +/- 0.32 0.000% * 0.1935% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 23.79 +/- 0.44 0.000% * 0.2096% (1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 25.68 +/- 0.49 0.000% * 0.1818% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 24.05 +/- 0.56 0.000% * 0.0467% (0.22 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 160.1: * O T HG2 GLN 30 - HB3 GLN 30 2.50 +/- 0.06 99.794% * 99.3647% (1.00 6.10 160.12) = 99.999% kept HB3 ASN 28 - HB3 GLN 30 7.04 +/- 0.07 0.206% * 0.3006% (0.92 0.02 8.06) = 0.001% QE LYS+ 121 - HB3 GLN 30 19.73 +/- 1.04 0.000% * 0.2237% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 20.56 +/- 1.02 0.000% * 0.1111% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.84, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 160.1: * O T HA GLN 30 - HG2 GLN 30 3.01 +/- 0.18 99.842% * 98.8746% (1.00 5.86 160.12) = 100.000% kept HB THR 39 - HG2 GLN 30 10.72 +/- 0.59 0.051% * 0.0842% (0.25 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 12.74 +/- 2.53 0.045% * 0.0939% (0.28 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 10.81 +/- 0.38 0.050% * 0.0521% (0.15 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 15.18 +/- 0.64 0.007% * 0.1912% (0.57 0.02 0.02) = 0.000% HB2 CYSS 53 - HG2 GLN 30 20.05 +/- 0.58 0.001% * 0.2581% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 22.79 +/- 0.81 0.001% * 0.3347% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 17.94 +/- 0.27 0.002% * 0.0521% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 22.88 +/- 0.37 0.001% * 0.0591% (0.18 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 6.41, residual support = 160.1: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 96.536% * 97.7478% (0.87 6.41 160.12) = 99.987% kept * O T HB2 GLN 30 - HG2 GLN 30 3.05 +/- 0.00 3.461% * 0.3515% (1.00 0.02 160.12) = 0.013% QB GLU- 15 - HG2 GLN 30 11.15 +/- 0.56 0.002% * 0.0616% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.07 +/- 0.31 0.001% * 0.0616% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 17.53 +/- 0.88 0.000% * 0.3484% (0.99 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 17.10 +/- 0.25 0.000% * 0.1990% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 16.85 +/- 0.69 0.000% * 0.1711% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 23.27 +/- 0.38 0.000% * 0.3245% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 25.15 +/- 0.39 0.000% * 0.3515% (1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 25.95 +/- 0.48 0.000% * 0.3049% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 25.57 +/- 0.48 0.000% * 0.0783% (0.22 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 222 (1.89, 2.73, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 160.1: * O T HB3 GLN 30 - HG2 GLN 30 2.50 +/- 0.06 98.656% * 98.2517% (1.00 6.10 160.12) = 99.999% kept QB LYS+ 33 - HG2 GLN 30 5.28 +/- 0.49 1.338% * 0.0803% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 38 - HG2 GLN 30 15.66 +/- 0.16 0.002% * 0.3045% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 16.05 +/- 0.38 0.001% * 0.1208% (0.38 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 19.09 +/- 0.51 0.001% * 0.3107% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 18.06 +/- 0.35 0.001% * 0.1324% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 21.78 +/- 0.39 0.000% * 0.2689% (0.84 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 19.39 +/- 2.75 0.001% * 0.0564% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 23.86 +/- 0.41 0.000% * 0.2689% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 18.51 +/- 0.56 0.001% * 0.0564% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 22.21 +/- 0.53 0.000% * 0.0994% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 24.43 +/- 0.53 0.000% * 0.0497% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 223.7: * O T HB2 LEU 31 - HA LEU 31 3.02 +/- 0.01 99.413% * 97.5451% (1.00 6.00 223.74) = 99.999% kept HG LEU 98 - HA LEU 31 7.93 +/- 0.78 0.365% * 0.1711% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 38 - HA LEU 31 9.51 +/- 0.35 0.104% * 0.2361% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 10.67 +/- 0.73 0.056% * 0.2716% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.08 +/- 0.31 0.015% * 0.3138% (0.97 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 13.47 +/- 0.32 0.013% * 0.2604% (0.80 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 12.73 +/- 0.30 0.018% * 0.1337% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 14.14 +/- 0.35 0.010% * 0.1220% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 17.18 +/- 0.64 0.003% * 0.2916% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 18.47 +/- 0.27 0.002% * 0.1220% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 21.68 +/- 0.95 0.001% * 0.2103% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 24.39 +/- 0.80 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 223.7: * O T HB3 LEU 31 - HA LEU 31 2.48 +/- 0.05 99.973% * 98.9290% (1.00 6.00 223.74) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.61 +/- 0.38 0.017% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 12.40 +/- 0.11 0.006% * 0.2133% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.11 +/- 0.36 0.002% * 0.0578% (0.18 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 21.73 +/- 0.50 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.07 +/- 0.28 0.001% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.64 +/- 0.76 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 27.46 +/- 1.03 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.8, support = 5.96, residual support = 223.6: * O T HG LEU 31 - HA LEU 31 3.09 +/- 0.29 62.973% * 98.8665% (0.80 5.96 223.74) = 99.925% kept QG1 VAL 41 - HA LEU 31 3.47 +/- 0.27 34.032% * 0.1033% (0.25 0.02 0.02) = 0.056% QD2 LEU 73 - HA LEU 31 5.18 +/- 0.21 2.992% * 0.3824% (0.92 0.02 3.27) = 0.018% QD1 ILE 56 - HA LEU 31 17.95 +/- 0.31 0.002% * 0.4133% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 19.16 +/- 0.77 0.001% * 0.2345% (0.57 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 0.02, residual support = 223.7: * T QD1 LEU 31 - HA LEU 31 3.79 +/- 0.13 100.000% *100.0000% (1.00 0.02 223.74) = 100.000% kept Distance limit 3.69 A violated in 10 structures by 0.12 A, eliminated. Peak unassigned. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 223.7: * T QD2 LEU 31 - HA LEU 31 2.23 +/- 0.33 99.797% * 99.4763% (1.00 5.41 223.74) = 100.000% kept T QG2 VAL 43 - HA LEU 31 7.04 +/- 0.22 0.147% * 0.0917% (0.25 0.02 0.02) = 0.000% QG2 VAL 83 - HA LEU 31 8.34 +/- 0.43 0.048% * 0.2671% (0.73 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 11.22 +/- 0.25 0.009% * 0.1649% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 223.7: * O T HA LEU 31 - HB2 LEU 31 3.02 +/- 0.01 100.000% *100.0000% (1.00 6.00 223.74) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 223.7: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.992% * 98.9290% (1.00 6.00 223.74) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 8.71 +/- 0.28 0.007% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.76 +/- 0.13 0.001% * 0.2133% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.61 +/- 0.43 0.000% * 0.0578% (0.18 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 24.09 +/- 0.52 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.31 +/- 0.37 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 23.11 +/- 0.78 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 29.15 +/- 1.01 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.0, residual support = 223.7: * O T HG LEU 31 - HB2 LEU 31 2.49 +/- 0.17 99.008% * 98.8728% (0.80 6.00 223.74) = 99.998% kept QD2 LEU 73 - HB2 LEU 31 6.86 +/- 0.25 0.276% * 0.3803% (0.92 0.02 3.27) = 0.001% QG1 VAL 41 - HB2 LEU 31 5.81 +/- 0.28 0.716% * 0.1027% (0.25 0.02 0.02) = 0.001% QD1 ILE 56 - HB2 LEU 31 19.32 +/- 0.37 0.000% * 0.4110% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 21.60 +/- 0.81 0.000% * 0.2332% (0.57 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 234 (0.00, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 223.7: * O T QD1 LEU 31 - HB2 LEU 31 2.39 +/- 0.23 100.000% *100.0000% (1.00 4.87 223.74) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 223.7: * O T QD2 LEU 31 - HB2 LEU 31 3.14 +/- 0.23 98.627% * 99.4795% (1.00 5.44 223.74) = 99.997% kept QG2 VAL 83 - HB2 LEU 31 7.18 +/- 0.43 0.787% * 0.2655% (0.73 0.02 0.02) = 0.002% T QG2 VAL 43 - HB2 LEU 31 7.55 +/- 0.28 0.543% * 0.0912% (0.25 0.02 0.02) = 0.001% QD1 ILE 89 - HB2 LEU 31 11.51 +/- 0.29 0.043% * 0.1639% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 223.7: * O T HA LEU 31 - HB3 LEU 31 2.48 +/- 0.05 100.000% *100.0000% (1.00 6.00 223.74) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 223.7: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.983% * 97.5451% (1.00 6.00 223.74) = 100.000% kept HG LEU 98 - HB3 LEU 31 8.40 +/- 0.75 0.010% * 0.1711% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.04 +/- 0.44 0.003% * 0.2361% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 11.71 +/- 0.76 0.001% * 0.2716% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 12.65 +/- 0.34 0.001% * 0.3138% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 12.24 +/- 0.36 0.001% * 0.1337% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 14.76 +/- 0.39 0.000% * 0.2604% (0.80 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 13.22 +/- 0.44 0.001% * 0.1220% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 18.98 +/- 0.70 0.000% * 0.2916% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 19.24 +/- 0.40 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 23.11 +/- 0.97 0.000% * 0.2103% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 24.79 +/- 0.90 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.99, residual support = 223.7: * O T HG LEU 31 - HB3 LEU 31 3.00 +/- 0.06 92.966% * 98.8725% (0.80 5.99 223.74) = 99.990% kept QG1 VAL 41 - HB3 LEU 31 4.75 +/- 0.32 6.434% * 0.1027% (0.25 0.02 0.02) = 0.007% T QD2 LEU 73 - HB3 LEU 31 6.97 +/- 0.23 0.597% * 0.3804% (0.92 0.02 3.27) = 0.002% QD1 ILE 56 - HB3 LEU 31 18.92 +/- 0.44 0.001% * 0.4111% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 31 20.26 +/- 0.83 0.001% * 0.2333% (0.57 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 223.7: * O T QD1 LEU 31 - HB3 LEU 31 2.30 +/- 0.23 100.000% *100.0000% (1.00 4.87 223.74) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 223.7: * O T QD2 LEU 31 - HB3 LEU 31 2.41 +/- 0.26 99.729% * 99.4793% (1.00 5.44 223.74) = 100.000% kept QG2 VAL 83 - HB3 LEU 31 7.50 +/- 0.48 0.129% * 0.2655% (0.73 0.02 0.02) = 0.000% T QG2 VAL 43 - HB3 LEU 31 7.38 +/- 0.34 0.130% * 0.0912% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.06 +/- 0.39 0.012% * 0.1639% (0.45 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.96, residual support = 223.7: * O T HA LEU 31 - HG LEU 31 3.09 +/- 0.29 100.000% *100.0000% (0.80 5.96 223.74) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 6.0, residual support = 223.7: * O T HB2 LEU 31 - HG LEU 31 2.49 +/- 0.17 99.819% * 97.5432% (0.80 6.00 223.74) = 100.000% kept HG LEU 98 - HG LEU 31 8.38 +/- 0.87 0.112% * 0.1712% (0.42 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.18 +/- 0.54 0.022% * 0.3140% (0.77 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 10.53 +/- 0.38 0.018% * 0.1338% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 13.12 +/- 1.01 0.007% * 0.2718% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.39 +/- 0.49 0.008% * 0.2363% (0.58 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 12.62 +/- 0.49 0.007% * 0.2606% (0.64 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 12.78 +/- 0.21 0.006% * 0.1221% (0.30 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 17.50 +/- 0.83 0.001% * 0.2918% (0.72 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 16.89 +/- 0.38 0.001% * 0.1221% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 23.36 +/- 0.92 0.000% * 0.3225% (0.79 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 23.22 +/- 1.13 0.000% * 0.2105% (0.52 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.99, residual support = 223.7: * O T HB3 LEU 31 - HG LEU 31 3.00 +/- 0.06 99.671% * 98.9279% (0.80 5.99 223.74) = 99.999% kept QG1 VAL 24 - HG LEU 31 8.19 +/- 0.65 0.279% * 0.1480% (0.36 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.26 +/- 0.30 0.036% * 0.2136% (0.52 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 15.00 +/- 0.53 0.006% * 0.0578% (0.14 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.56 +/- 0.45 0.005% * 0.0447% (0.11 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 22.16 +/- 0.69 0.001% * 0.3294% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 21.82 +/- 1.01 0.001% * 0.0918% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 26.89 +/- 1.10 0.000% * 0.1869% (0.45 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.97, residual support = 223.7: * O T QD1 LEU 31 - HG LEU 31 2.09 +/- 0.01 100.000% *100.0000% (0.80 4.97 223.74) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.54, residual support = 223.7: * O T QD2 LEU 31 - HG LEU 31 2.11 +/- 0.01 99.479% * 99.4888% (0.80 5.54 223.74) = 99.999% kept QG2 VAL 83 - HG LEU 31 5.98 +/- 0.55 0.223% * 0.2607% (0.58 0.02 0.02) = 0.001% T QG2 VAL 43 - HG LEU 31 5.64 +/- 0.32 0.288% * 0.0895% (0.20 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 9.88 +/- 0.24 0.009% * 0.1610% (0.36 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 248 (3.61, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.84, residual support = 223.7: * T HA LEU 31 - QD1 LEU 31 3.79 +/- 0.13 100.000% *100.0000% (1.00 4.84 223.74) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 223.7: * O T HB2 LEU 31 - QD1 LEU 31 2.39 +/- 0.23 99.432% * 96.9947% (1.00 4.87 223.74) = 99.999% kept HG LEU 98 - QD1 LEU 31 6.75 +/- 0.82 0.367% * 0.2094% (0.53 0.02 0.02) = 0.001% HB3 LEU 80 - QD1 LEU 31 8.23 +/- 0.51 0.063% * 0.3841% (0.97 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 8.23 +/- 0.39 0.065% * 0.1636% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.60 +/- 0.56 0.017% * 0.2890% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 11.22 +/- 0.71 0.013% * 0.3325% (0.84 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 9.50 +/- 0.24 0.028% * 0.1494% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.27 +/- 0.36 0.010% * 0.3187% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 15.58 +/- 0.61 0.002% * 0.3570% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 14.42 +/- 0.39 0.002% * 0.1494% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 19.23 +/- 0.69 0.000% * 0.3945% (0.99 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 19.97 +/- 0.76 0.000% * 0.2575% (0.65 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 223.7: * O T HB3 LEU 31 - QD1 LEU 31 2.30 +/- 0.23 99.679% * 98.6843% (1.00 4.87 223.74) = 99.999% kept QG1 VAL 24 - QD1 LEU 31 6.42 +/- 0.51 0.298% * 0.1816% (0.45 0.02 0.02) = 0.001% QB ALA 20 - QD1 LEU 31 10.55 +/- 0.41 0.015% * 0.2621% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 12.53 +/- 0.38 0.004% * 0.0709% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.98 +/- 0.28 0.004% * 0.0548% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 19.11 +/- 0.43 0.000% * 0.4042% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 18.37 +/- 0.63 0.000% * 0.1126% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 22.81 +/- 0.78 0.000% * 0.2294% (0.57 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.97, residual support = 223.7: * O T HG LEU 31 - QD1 LEU 31 2.09 +/- 0.01 99.010% * 98.6434% (0.80 4.97 223.74) = 99.998% kept QG1 VAL 41 - QD1 LEU 31 4.90 +/- 0.46 0.789% * 0.1236% (0.25 0.02 0.02) = 0.001% QD2 LEU 73 - QD1 LEU 31 5.99 +/- 0.35 0.200% * 0.4576% (0.92 0.02 3.27) = 0.001% QD1 ILE 56 - QD1 LEU 31 14.90 +/- 0.32 0.001% * 0.4946% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 17.09 +/- 0.69 0.000% * 0.2807% (0.57 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 223.7: * O T QD2 LEU 31 - QD1 LEU 31 1.98 +/- 0.05 98.119% * 99.3441% (1.00 4.31 223.74) = 99.995% kept QG2 VAL 83 - QD1 LEU 31 4.20 +/- 0.48 1.310% * 0.3345% (0.73 0.02 0.02) = 0.004% T QG2 VAL 43 - QD1 LEU 31 4.76 +/- 0.29 0.541% * 0.1149% (0.25 0.02 0.02) = 0.001% QD1 ILE 89 - QD1 LEU 31 7.69 +/- 0.23 0.029% * 0.2065% (0.45 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 223.7: * T HA LEU 31 - QD2 LEU 31 2.23 +/- 0.33 99.853% * 99.9750% (1.00 5.41 223.74) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.04 +/- 0.22 0.147% * 0.0250% (0.07 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 223.7: * O T HB2 LEU 31 - QD2 LEU 31 3.14 +/- 0.23 82.528% * 97.0994% (1.00 5.44 223.74) = 99.982% kept HG LEU 98 - QD2 LEU 31 5.27 +/- 0.71 5.569% * 0.1877% (0.53 0.02 0.02) = 0.013% HB3 ASP- 44 - QG2 VAL 43 5.58 +/- 0.23 2.815% * 0.0193% (0.05 0.02 15.25) = 0.001% HB3 LEU 80 - QD2 LEU 31 9.03 +/- 0.32 0.150% * 0.3444% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 99 - QD2 LEU 31 9.40 +/- 0.65 0.133% * 0.2981% (0.84 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 5.53 +/- 0.34 3.104% * 0.0127% (0.04 0.02 0.67) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 9.49 +/- 0.56 0.123% * 0.2591% (0.73 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 5.53 +/- 0.13 2.916% * 0.0099% (0.03 0.02 0.02) = 0.000% T QB ALA 84 - QD2 LEU 31 8.70 +/- 0.25 0.192% * 0.1467% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 9.78 +/- 0.28 0.095% * 0.2857% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.47 +/- 0.18 1.117% * 0.0233% (0.07 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 9.87 +/- 0.41 0.093% * 0.1339% (0.38 0.02 0.02) = 0.000% T HB2 LEU 31 - QG2 VAL 43 7.55 +/- 0.28 0.451% * 0.0241% (0.07 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 13.53 +/- 0.57 0.014% * 0.3200% (0.90 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 7.88 +/- 0.18 0.347% * 0.0091% (0.03 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 8.46 +/- 0.23 0.226% * 0.0091% (0.03 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 13.55 +/- 0.28 0.013% * 0.1339% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 10.79 +/- 0.56 0.055% * 0.0217% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 18.32 +/- 0.74 0.002% * 0.3537% (0.99 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 18.10 +/- 0.69 0.002% * 0.2308% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.00 +/- 0.26 0.028% * 0.0202% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 13.83 +/- 0.57 0.012% * 0.0239% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.04 +/- 0.45 0.011% * 0.0175% (0.05 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 17.78 +/- 0.59 0.003% * 0.0156% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 223.7: * O T HB3 LEU 31 - QD2 LEU 31 2.41 +/- 0.26 99.302% * 98.7172% (1.00 5.44 223.74) = 100.000% kept QG1 VAL 24 - QD2 LEU 31 7.90 +/- 0.65 0.160% * 0.1627% (0.45 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 9.89 +/- 0.30 0.027% * 0.2348% (0.65 0.02 0.02) = 0.000% T HB3 LEU 31 - QG2 VAL 43 7.38 +/- 0.34 0.129% * 0.0246% (0.07 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 7.86 +/- 0.85 0.159% * 0.0110% (0.03 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 8.26 +/- 0.19 0.072% * 0.0159% (0.04 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 11.29 +/- 0.39 0.010% * 0.0636% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 11.92 +/- 0.35 0.007% * 0.0491% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 17.14 +/- 0.49 0.001% * 0.3621% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 8.51 +/- 0.21 0.062% * 0.0043% (0.01 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.45 +/- 0.18 0.062% * 0.0033% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 16.49 +/- 0.67 0.001% * 0.1009% (0.28 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 14.26 +/- 0.37 0.003% * 0.0245% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 21.35 +/- 0.84 0.000% * 0.2054% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 17.01 +/- 0.68 0.001% * 0.0139% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.34 +/- 0.46 0.002% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.54, residual support = 223.7: * O T HG LEU 31 - QD2 LEU 31 2.11 +/- 0.01 83.294% * 98.6765% (0.80 5.54 223.74) = 99.974% kept QG1 VAL 41 - QD2 LEU 31 3.03 +/- 0.50 13.102% * 0.1109% (0.25 0.02 0.02) = 0.018% QD2 LEU 73 - QD2 LEU 31 4.24 +/- 0.39 1.582% * 0.4106% (0.92 0.02 3.27) = 0.008% QD2 LEU 73 - QG2 VAL 43 4.73 +/- 0.51 1.512% * 0.0278% (0.06 0.02 8.46) = 0.001% T HG LEU 31 - QG2 VAL 43 5.64 +/- 0.32 0.242% * 0.0241% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 5.64 +/- 0.50 0.258% * 0.0075% (0.02 0.02 1.39) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.67 +/- 0.32 0.001% * 0.4438% (1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.01 +/- 0.26 0.007% * 0.0300% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.22 +/- 0.68 0.001% * 0.2518% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 14.08 +/- 0.61 0.001% * 0.0170% (0.04 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 223.7: * O T QD1 LEU 31 - QD2 LEU 31 1.98 +/- 0.05 99.451% * 99.9686% (1.00 4.31 223.74) = 100.000% kept T QD1 LEU 31 - QG2 VAL 43 4.76 +/- 0.29 0.549% * 0.0314% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.686, support = 2.95, residual support = 43.2: * O T QB GLN 32 - HA GLN 32 2.35 +/- 0.11 75.275% * 93.4107% (0.69 2.96 43.30) = 99.847% kept T QB GLN 32 - HA GLU- 29 2.90 +/- 0.15 22.042% * 0.4112% (0.45 0.02 0.02) = 0.129% T QB GLN 32 - HA LYS+ 33 4.23 +/- 0.28 2.654% * 0.6501% (0.71 0.02 12.89) = 0.024% HB VAL 24 - HA GLU- 29 10.45 +/- 0.45 0.010% * 0.4075% (0.44 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 12.36 +/- 0.78 0.004% * 0.5059% (0.55 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 12.48 +/- 0.74 0.004% * 0.5206% (0.57 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 13.44 +/- 0.38 0.002% * 0.6262% (0.68 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.07 +/- 0.41 0.001% * 0.6444% (0.70 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 12.53 +/- 1.31 0.004% * 0.1003% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 16.55 +/- 0.71 0.001% * 0.6002% (0.65 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 16.98 +/- 0.75 0.001% * 0.3292% (0.36 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 14.26 +/- 1.41 0.002% * 0.0634% (0.07 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 20.07 +/- 0.59 0.000% * 0.5832% (0.63 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.25 +/- 0.49 0.000% * 0.3796% (0.41 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 16.52 +/- 1.28 0.001% * 0.0975% (0.11 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 27.44 +/- 0.31 0.000% * 0.1250% (0.14 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 26.04 +/- 0.31 0.000% * 0.0814% (0.09 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 28.33 +/- 0.23 0.000% * 0.1287% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 29.09 +/- 0.33 0.000% * 0.1287% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 30.16 +/- 0.29 0.000% * 0.1250% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 29.37 +/- 0.33 0.000% * 0.0814% (0.09 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 262 (2.39, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.69, support = 3.31, residual support = 37.7: * O T QG GLN 32 - HA GLN 32 2.52 +/- 0.21 79.027% * 40.0956% (0.69 3.08 43.30) = 81.498% kept T QG GLN 32 - HA LYS+ 33 4.26 +/- 1.11 12.363% * 58.0656% (0.71 4.34 12.89) = 18.464% kept T QG GLN 32 - HA GLU- 29 4.05 +/- 0.76 8.594% * 0.1693% (0.45 0.02 0.02) = 0.037% T HB2 GLU- 100 - HA GLN 32 12.85 +/- 0.78 0.005% * 0.0723% (0.19 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.29 +/- 0.47 0.002% * 0.1468% (0.39 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 13.74 +/- 0.70 0.003% * 0.0744% (0.20 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.74 +/- 0.51 0.001% * 0.2256% (0.60 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 19.08 +/- 0.56 0.000% * 0.2322% (0.61 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.60 +/- 0.37 0.000% * 0.1578% (0.42 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 17.84 +/- 0.71 0.001% * 0.0471% (0.12 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.35 +/- 0.17 0.000% * 0.1623% (0.43 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 19.23 +/- 0.32 0.000% * 0.0579% (0.15 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.04 +/- 0.25 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.48 +/- 0.37 0.000% * 0.1027% (0.27 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 20.72 +/- 0.30 0.000% * 0.0596% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 27.64 +/- 0.59 0.000% * 0.0596% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 27.81 +/- 0.53 0.000% * 0.0579% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 27.38 +/- 0.55 0.000% * 0.0377% (0.10 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 30.73 +/- 0.41 0.000% * 0.0530% (0.14 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 30.88 +/- 0.38 0.000% * 0.0515% (0.14 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 31.90 +/- 0.39 0.000% * 0.0335% (0.09 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.00, 2.11, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.69, support = 3.06, residual support = 41.4: * O T HA GLN 32 - QB GLN 32 2.35 +/- 0.11 75.293% * 35.1716% (0.69 2.96 43.30) = 93.848% kept T HA LYS+ 33 - QB GLN 32 4.23 +/- 0.28 2.655% * 62.8137% (0.76 4.75 12.89) = 5.909% kept T HA GLU- 29 - QB GLN 32 2.90 +/- 0.15 22.047% * 0.3106% (0.90 0.02 0.02) = 0.243% HA VAL 18 - QB GLN 32 14.34 +/- 0.24 0.002% * 0.3197% (0.92 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 12.94 +/- 0.39 0.003% * 0.1553% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 15.44 +/- 0.97 0.001% * 0.3342% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 19.04 +/- 0.61 0.000% * 0.2515% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 22.52 +/- 0.36 0.000% * 0.3197% (0.92 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.04 +/- 0.66 0.000% * 0.1686% (0.49 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 27.15 +/- 0.38 0.000% * 0.1553% (0.45 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.19, residual support = 43.3: * O T QG GLN 32 - QB GLN 32 2.10 +/- 0.03 99.997% * 98.5204% (1.00 3.19 43.30) = 100.000% kept QG GLU- 79 - QB GLN 32 14.88 +/- 0.44 0.001% * 0.5358% (0.87 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 13.68 +/- 0.69 0.001% * 0.1718% (0.28 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 20.31 +/- 0.32 0.000% * 0.3747% (0.61 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 17.34 +/- 0.34 0.000% * 0.1375% (0.22 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 25.30 +/- 0.46 0.000% * 0.1375% (0.22 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 28.66 +/- 0.31 0.000% * 0.1223% (0.20 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 266 (4.00, 2.39, 33.78 ppm): 10 chemical-shift based assignments, quality = 0.702, support = 3.33, residual support = 37.3: * O T HA GLN 32 - QG GLN 32 2.52 +/- 0.21 79.033% * 38.1590% (0.69 3.08 43.30) = 80.265% kept T HA LYS+ 33 - QG GLN 32 4.26 +/- 1.11 12.364% * 59.7446% (0.76 4.34 12.89) = 19.661% kept T HA GLU- 29 - QG GLN 32 4.05 +/- 0.76 8.595% * 0.3232% (0.90 0.02 0.02) = 0.074% HA VAL 70 - QG GLN 32 13.23 +/- 0.57 0.004% * 0.1616% (0.45 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 15.13 +/- 0.50 0.002% * 0.3326% (0.92 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 16.21 +/- 1.13 0.001% * 0.3478% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 19.68 +/- 1.28 0.000% * 0.2617% (0.73 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 23.51 +/- 1.10 0.000% * 0.3326% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.94 +/- 1.22 0.000% * 0.1754% (0.49 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 27.67 +/- 0.62 0.000% * 0.1616% (0.45 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 267 (2.11, 2.39, 33.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.19, residual support = 43.3: * O T QB GLN 32 - QG GLN 32 2.10 +/- 0.03 99.992% * 97.9938% (1.00 3.19 43.30) = 100.000% kept HB VAL 24 - QG GLN 32 11.96 +/- 1.45 0.004% * 0.6090% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 12.92 +/- 0.64 0.002% * 0.4920% (0.80 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 18.56 +/- 0.88 0.000% * 0.5672% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 14.38 +/- 1.40 0.001% * 0.0948% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 25.53 +/- 1.01 0.000% * 0.1216% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 28.02 +/- 0.60 0.000% * 0.1216% (0.20 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.39, residual support = 154.9: * O T QB LYS+ 33 - HA LYS+ 33 2.19 +/- 0.03 98.226% * 95.8786% (1.00 6.39 154.89) = 99.999% kept T QB LYS+ 33 - HA GLU- 29 5.04 +/- 0.77 0.868% * 0.0837% (0.28 0.02 0.02) = 0.001% T QB LYS+ 33 - HA GLN 32 5.28 +/- 0.18 0.506% * 0.0771% (0.26 0.02 12.89) = 0.000% HB3 GLN 30 - HA GLU- 29 5.86 +/- 0.05 0.267% * 0.0209% (0.07 0.02 23.27) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.82 +/- 0.15 0.048% * 0.0748% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.46 +/- 0.39 0.016% * 0.1233% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.62 +/- 0.10 0.056% * 0.0192% (0.06 0.02 1.46) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.44 +/- 0.13 0.008% * 0.0317% (0.11 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 17.65 +/- 0.64 0.000% * 0.2768% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.76 +/- 0.42 0.000% * 0.2837% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 19.84 +/- 0.44 0.000% * 0.2940% (0.98 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 20.08 +/- 0.29 0.000% * 0.2837% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 16.66 +/- 0.68 0.001% * 0.0730% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.07 +/- 0.26 0.001% * 0.0344% (0.11 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLU- 29 17.53 +/- 0.31 0.000% * 0.0808% (0.27 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.80 +/- 0.40 0.000% * 0.2894% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 18.57 +/- 0.47 0.000% * 0.0730% (0.24 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.33 +/- 0.40 0.000% * 0.0744% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 19.44 +/- 0.63 0.000% * 0.0756% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 20.07 +/- 0.57 0.000% * 0.0792% (0.26 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 20.49 +/- 0.45 0.000% * 0.0792% (0.26 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 20.97 +/- 0.51 0.000% * 0.0712% (0.24 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 21.68 +/- 0.67 0.000% * 0.0821% (0.27 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 21.68 +/- 0.36 0.000% * 0.0773% (0.26 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 27.24 +/- 0.50 0.000% * 0.2972% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 27.33 +/- 0.42 0.000% * 0.1698% (0.57 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 24.80 +/- 0.48 0.000% * 0.0830% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 24.62 +/- 0.52 0.000% * 0.0764% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 31.52 +/- 0.50 0.000% * 0.2894% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 25.72 +/- 0.62 0.000% * 0.0463% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 28.03 +/- 0.97 0.000% * 0.0748% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 26.66 +/- 0.45 0.000% * 0.0474% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 29.41 +/- 0.58 0.000% * 0.0808% (0.27 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 27.41 +/- 0.42 0.000% * 0.0437% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 30.73 +/- 0.27 0.000% * 0.0748% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 23.05 +/- 0.59 0.000% * 0.0129% (0.04 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 31.73 +/- 0.48 0.000% * 0.0744% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 24.35 +/- 0.66 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 28.74 +/- 0.34 0.000% * 0.0209% (0.07 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 29.38 +/- 0.72 0.000% * 0.0192% (0.06 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 29.89 +/- 0.36 0.000% * 0.0192% (0.06 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 31.09 +/- 0.65 0.000% * 0.0209% (0.07 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 154.9: * O T HG3 LYS+ 33 - HA LYS+ 33 3.02 +/- 0.20 95.194% * 95.9175% (1.00 6.19 154.89) = 99.996% kept T HG3 LYS+ 33 - HA GLU- 29 7.24 +/- 1.27 2.459% * 0.0865% (0.28 0.02 0.02) = 0.002% T HG3 LYS+ 33 - HA GLN 32 6.54 +/- 0.73 1.834% * 0.0797% (0.26 0.02 12.89) = 0.002% HB3 LEU 73 - HA LYS+ 33 11.31 +/- 0.29 0.035% * 0.2991% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 9.46 +/- 0.33 0.107% * 0.0835% (0.27 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 33 13.49 +/- 2.46 0.031% * 0.2481% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.31 +/- 0.36 0.035% * 0.1630% (0.53 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.75 +/- 0.53 0.087% * 0.0419% (0.14 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 13.77 +/- 0.34 0.011% * 0.3071% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 11.19 +/- 0.20 0.038% * 0.0769% (0.25 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.71 +/- 0.53 0.018% * 0.0455% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 15.56 +/- 2.44 0.010% * 0.0693% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 18.24 +/- 1.73 0.002% * 0.2931% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.45 +/- 0.78 0.013% * 0.0478% (0.15 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 14.57 +/- 0.36 0.008% * 0.0790% (0.25 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 15.22 +/- 0.42 0.006% * 0.0858% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 16.16 +/- 1.87 0.005% * 0.0754% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 16.15 +/- 0.24 0.004% * 0.0862% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.99 +/- 0.74 0.026% * 0.0123% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 20.49 +/- 0.73 0.001% * 0.3071% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 17.21 +/- 2.44 0.005% * 0.0638% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 13.67 +/- 0.22 0.012% * 0.0241% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.40 +/- 0.60 0.001% * 0.2481% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 13.33 +/- 0.40 0.013% * 0.0133% (0.04 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 17.62 +/- 0.30 0.002% * 0.0690% (0.22 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 14.56 +/- 0.21 0.008% * 0.0193% (0.06 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.38 +/- 0.82 0.009% * 0.0133% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.76 +/- 0.85 0.002% * 0.0638% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 18.01 +/- 0.40 0.002% * 0.0478% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 15.61 +/- 0.32 0.005% * 0.0177% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 20.84 +/- 1.71 0.001% * 0.0818% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 16.58 +/- 0.19 0.004% * 0.0222% (0.07 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 15.77 +/- 0.52 0.005% * 0.0123% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 21.25 +/- 0.83 0.001% * 0.0693% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 22.15 +/- 0.92 0.001% * 0.0858% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 22.38 +/- 1.45 0.001% * 0.0773% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.18 +/- 0.75 0.000% * 0.0790% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 23.56 +/- 0.26 0.000% * 0.0773% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.08 +/- 0.33 0.000% * 0.2779% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 21.65 +/- 0.38 0.001% * 0.0216% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 22.38 +/- 1.28 0.001% * 0.0199% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 23.04 +/- 0.30 0.000% * 0.0199% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 25.07 +/- 1.13 0.000% * 0.0216% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 32.22 +/- 0.44 0.000% * 0.0776% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 32.04 +/- 0.46 0.000% * 0.0715% (0.23 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.96, residual support = 154.9: * T QD LYS+ 33 - HA LYS+ 33 3.53 +/- 0.62 96.106% * 97.6534% (1.00 4.96 154.89) = 99.996% kept T QD LYS+ 33 - HA GLU- 29 6.55 +/- 1.03 2.424% * 0.1100% (0.28 0.02 0.02) = 0.003% T QD LYS+ 33 - HA GLN 32 7.12 +/- 1.13 1.431% * 0.1013% (0.26 0.02 12.89) = 0.002% HD2 LYS+ 74 - HA LYS+ 33 18.17 +/- 0.35 0.007% * 0.2230% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 15.86 +/- 0.38 0.016% * 0.0623% (0.16 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 22.59 +/- 0.38 0.002% * 0.3417% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 18.01 +/- 0.35 0.007% * 0.0574% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 21.95 +/- 0.40 0.002% * 0.0954% (0.24 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 28.16 +/- 0.85 0.000% * 0.3939% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 23.38 +/- 0.38 0.002% * 0.0879% (0.22 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 31.89 +/- 0.91 0.000% * 0.3533% (0.90 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 29.58 +/- 0.80 0.000% * 0.1013% (0.26 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 30.77 +/- 1.00 0.000% * 0.0909% (0.23 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 31.64 +/- 0.69 0.000% * 0.1100% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 31.32 +/- 0.94 0.000% * 0.0986% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 32.60 +/- 0.60 0.000% * 0.0780% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 30.60 +/- 0.59 0.000% * 0.0218% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 32.86 +/- 0.54 0.000% * 0.0200% (0.05 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.795, support = 5.03, residual support = 121.0: * T QE LYS+ 33 - HA LYS+ 33 3.88 +/- 0.56 13.110% * 77.2961% (1.00 5.62 154.89) = 75.734% kept T HB2 ASN 35 - HA GLN 32 2.61 +/- 0.36 77.688% * 2.6997% (0.09 2.24 7.26) = 15.675% kept T HB2 ASN 28 - HA GLU- 29 4.08 +/- 0.14 6.270% * 18.2964% (0.27 4.86 29.51) = 8.574% kept T QE LYS+ 33 - HA GLU- 29 6.22 +/- 1.56 1.203% * 0.0768% (0.28 0.02 0.02) = 0.007% T HB2 ASN 35 - HA LYS+ 33 5.54 +/- 0.30 0.873% * 0.0938% (0.34 0.02 0.67) = 0.006% T QE LYS+ 33 - HA GLN 32 7.05 +/- 1.20 0.519% * 0.0707% (0.26 0.02 12.89) = 0.003% T HB2 ASN 28 - HA GLN 32 7.42 +/- 0.22 0.187% * 0.0693% (0.25 0.02 0.02) = 0.001% T HB2 ASN 28 - HA LYS+ 33 9.90 +/- 0.37 0.032% * 0.2695% (0.98 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.00 +/- 0.39 0.099% * 0.0262% (0.10 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 13.58 +/- 0.96 0.005% * 0.0424% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 18.37 +/- 0.52 0.001% * 0.1889% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 14.76 +/- 0.55 0.003% * 0.0486% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.95 +/- 0.33 0.003% * 0.0527% (0.19 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.77 +/- 1.38 0.001% * 0.2466% (0.90 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 16.46 +/- 0.58 0.002% * 0.0171% (0.06 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.29 +/- 1.41 0.000% * 0.0688% (0.25 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 20.77 +/- 0.46 0.000% * 0.0612% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.61 +/- 0.46 0.000% * 0.1779% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 21.29 +/- 0.56 0.000% * 0.0497% (0.18 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 16.82 +/- 0.96 0.001% * 0.0109% (0.04 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 22.34 +/- 1.29 0.000% * 0.0634% (0.23 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 18.47 +/- 0.81 0.001% * 0.0118% (0.04 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 19.78 +/- 0.42 0.001% * 0.0157% (0.06 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 24.24 +/- 0.46 0.000% * 0.0457% (0.17 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.39, residual support = 154.9: * O T HA LYS+ 33 - QB LYS+ 33 2.19 +/- 0.03 97.838% * 98.1481% (1.00 6.39 154.89) = 99.996% kept T HA GLU- 29 - QB LYS+ 33 5.04 +/- 0.77 0.866% * 0.2963% (0.97 0.02 0.02) = 0.003% HB2 SER 37 - QB LYS+ 33 5.45 +/- 0.88 0.761% * 0.0683% (0.22 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 33 5.28 +/- 0.18 0.504% * 0.0854% (0.28 0.02 12.89) = 0.000% HA VAL 70 - QB LYS+ 33 9.11 +/- 0.69 0.023% * 0.2663% (0.87 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 10.85 +/- 0.32 0.007% * 0.2904% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 17.92 +/- 0.83 0.000% * 0.2753% (0.90 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 21.87 +/- 0.45 0.000% * 0.1615% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 20.40 +/- 0.39 0.000% * 0.0948% (0.31 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 24.43 +/- 0.63 0.000% * 0.2663% (0.87 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 24.95 +/- 0.73 0.000% * 0.0474% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 154.9: * O T HG3 LYS+ 33 - QB LYS+ 33 2.50 +/- 0.07 99.807% * 97.4160% (1.00 6.20 154.89) = 100.000% kept HB3 LEU 73 - QB LYS+ 33 8.20 +/- 0.35 0.086% * 0.3032% (0.97 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 11.15 +/- 2.04 0.037% * 0.2515% (0.80 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 10.93 +/- 0.49 0.015% * 0.3114% (0.99 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 9.93 +/- 0.31 0.027% * 0.1653% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 12.32 +/- 0.25 0.007% * 0.0873% (0.28 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.40 +/- 0.79 0.012% * 0.0485% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 16.61 +/- 0.80 0.001% * 0.3114% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 16.90 +/- 1.38 0.001% * 0.2972% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 17.67 +/- 0.50 0.001% * 0.2515% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 14.63 +/- 0.37 0.003% * 0.0699% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 14.68 +/- 0.53 0.003% * 0.0485% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 19.25 +/- 0.27 0.000% * 0.0783% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 19.49 +/- 1.29 0.000% * 0.0783% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 27.20 +/- 0.41 0.000% * 0.2817% (0.90 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 154.9: * O T QD LYS+ 33 - QB LYS+ 33 2.28 +/- 0.21 99.998% * 98.6275% (1.00 5.07 154.89) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.27 +/- 0.36 0.002% * 0.2202% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 18.54 +/- 0.39 0.000% * 0.3374% (0.87 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 24.46 +/- 0.98 0.000% * 0.3890% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 27.21 +/- 0.83 0.000% * 0.3489% (0.90 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 27.09 +/- 0.56 0.000% * 0.0770% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 154.9: * T QE LYS+ 33 - QB LYS+ 33 2.55 +/- 0.68 98.591% * 98.6261% (1.00 5.64 154.89) = 99.998% kept HB2 ASN 35 - QB LYS+ 33 6.13 +/- 0.35 1.187% * 0.1193% (0.34 0.02 0.67) = 0.001% HB2 ASN 28 - QB LYS+ 33 8.18 +/- 0.64 0.178% * 0.3428% (0.98 0.02 0.02) = 0.001% HB2 ASN 69 - QB LYS+ 33 11.69 +/- 1.04 0.031% * 0.0540% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 16.15 +/- 1.41 0.005% * 0.3136% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 15.74 +/- 0.58 0.004% * 0.2402% (0.69 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 16.69 +/- 0.49 0.003% * 0.0779% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.08 +/- 0.48 0.001% * 0.2262% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (4.01, 1.38, 25.23 ppm): 44 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 154.8: * O T HA LYS+ 33 - HG3 LYS+ 33 3.02 +/- 0.20 75.191% * 93.9113% (1.00 6.19 154.89) = 99.967% kept HB2 SER 37 - HG3 LYS+ 33 4.62 +/- 1.76 20.259% * 0.0675% (0.22 0.02 0.02) = 0.019% T HA GLU- 29 - HG3 LYS+ 33 7.24 +/- 1.27 2.388% * 0.2928% (0.97 0.02 0.02) = 0.010% T HA GLN 32 - HG3 LYS+ 33 6.54 +/- 0.73 1.709% * 0.0844% (0.28 0.02 12.89) = 0.002% HA VAL 18 - HG3 LYS+ 65 8.29 +/- 1.02 0.227% * 0.2479% (0.82 0.02 0.02) = 0.001% HA VAL 70 - HG3 LYS+ 33 8.98 +/- 0.92 0.117% * 0.2632% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.18 +/- 0.24 0.019% * 0.2870% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 11.84 +/- 0.51 0.022% * 0.2273% (0.75 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.20 +/- 0.82 0.019% * 0.0595% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 14.92 +/- 0.46 0.006% * 0.1672% (0.55 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 15.93 +/- 0.78 0.004% * 0.2273% (0.75 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.05 +/- 0.42 0.005% * 0.1672% (0.55 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 16.11 +/- 1.33 0.004% * 0.1307% (0.43 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.25 +/- 0.61 0.002% * 0.1824% (0.60 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 18.24 +/- 1.73 0.002% * 0.1507% (0.50 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 21.30 +/- 1.32 0.001% * 0.2721% (0.90 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 20.49 +/- 0.73 0.001% * 0.2620% (0.86 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 16.16 +/- 1.87 0.004% * 0.0419% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 20.10 +/- 1.01 0.001% * 0.1729% (0.57 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.40 +/- 0.60 0.001% * 0.1928% (0.64 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 22.15 +/- 0.92 0.001% * 0.2529% (0.83 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 21.25 +/- 0.83 0.001% * 0.1861% (0.61 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 20.84 +/- 1.71 0.001% * 0.1455% (0.48 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 17.14 +/- 1.75 0.003% * 0.0336% (0.11 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 17.98 +/- 1.07 0.002% * 0.0465% (0.15 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 18.92 +/- 0.78 0.001% * 0.0583% (0.19 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 22.05 +/- 1.14 0.001% * 0.1426% (0.47 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 21.94 +/- 1.11 0.001% * 0.1378% (0.45 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.76 +/- 0.85 0.001% * 0.0536% (0.18 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 22.93 +/- 1.22 0.001% * 0.1307% (0.43 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 23.61 +/- 1.40 0.000% * 0.1352% (0.45 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.68 +/- 0.74 0.000% * 0.1014% (0.33 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 26.72 +/- 0.51 0.000% * 0.2632% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 19.96 +/- 0.49 0.001% * 0.0429% (0.14 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.40 +/- 0.88 0.000% * 0.1596% (0.53 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.40 +/- 0.52 0.000% * 0.0936% (0.31 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.18 +/- 0.75 0.000% * 0.0728% (0.24 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.88 +/- 0.58 0.001% * 0.0297% (0.10 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 21.76 +/- 1.35 0.001% * 0.0404% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 29.00 +/- 0.99 0.000% * 0.2350% (0.77 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.58 +/- 0.74 0.000% * 0.0809% (0.27 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.62 +/- 0.73 0.000% * 0.0793% (0.26 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.45 +/- 1.00 0.000% * 0.0468% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.37 +/- 0.85 0.000% * 0.0233% (0.08 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.86, 1.38, 25.23 ppm): 56 chemical-shift based assignments, quality = 0.842, support = 6.03, residual support = 145.4: * O T QB LYS+ 33 - HG3 LYS+ 33 2.50 +/- 0.07 44.754% * 60.7172% (1.00 6.20 154.89) = 60.382% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.44 +/- 0.07 52.479% * 33.9678% (0.60 5.77 131.01) = 39.611% kept HB ILE 103 - HG3 LYS+ 106 4.31 +/- 0.15 1.756% * 0.1177% (0.60 0.02 0.02) = 0.005% HB3 ASP- 105 - HG3 LYS+ 106 5.34 +/- 0.18 0.489% * 0.1220% (0.62 0.02 19.04) = 0.001% HB ILE 103 - HG3 LYS+ 102 6.40 +/- 0.67 0.275% * 0.0920% (0.47 0.02 22.56) = 0.001% HB3 GLN 30 - HG3 LYS+ 33 6.98 +/- 1.00 0.168% * 0.0488% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 8.75 +/- 0.68 0.030% * 0.1561% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 9.58 +/- 1.17 0.019% * 0.0805% (0.41 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 10.91 +/- 0.86 0.008% * 0.0920% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 12.11 +/- 1.09 0.005% * 0.0953% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 13.22 +/- 0.75 0.002% * 0.1233% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 12.45 +/- 2.17 0.005% * 0.0400% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 15.42 +/- 0.92 0.001% * 0.1807% (0.92 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 16.61 +/- 0.80 0.001% * 0.1691% (0.86 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.31 +/- 0.94 0.001% * 0.0957% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 16.78 +/- 0.45 0.000% * 0.1657% (0.85 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 18.22 +/- 0.57 0.000% * 0.1852% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 18.38 +/- 0.65 0.000% * 0.1919% (0.98 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 16.90 +/- 1.38 0.001% * 0.0973% (0.50 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 15.96 +/- 0.34 0.001% * 0.0704% (0.36 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 17.67 +/- 0.50 0.000% * 0.1244% (0.64 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 17.93 +/- 0.78 0.000% * 0.1201% (0.61 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 19.16 +/- 0.32 0.000% * 0.1852% (0.95 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 19.05 +/- 0.97 0.000% * 0.1632% (0.83 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 15.67 +/- 1.04 0.001% * 0.0422% (0.22 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 19.34 +/- 0.41 0.000% * 0.1599% (0.82 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.55 +/- 0.88 0.000% * 0.1890% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.73 +/- 0.85 0.000% * 0.0511% (0.26 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 16.49 +/- 0.78 0.001% * 0.0310% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.44 +/- 0.95 0.000% * 0.0422% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 15.45 +/- 0.68 0.001% * 0.0192% (0.10 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 20.92 +/- 0.76 0.000% * 0.1148% (0.59 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 21.19 +/- 1.14 0.000% * 0.0964% (0.49 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 23.04 +/- 0.42 0.000% * 0.1599% (0.82 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 17.73 +/- 0.57 0.000% * 0.0310% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.27 +/- 0.50 0.000% * 0.0310% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 18.20 +/- 1.45 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 22.75 +/- 1.49 0.000% * 0.0898% (0.46 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 23.78 +/- 0.48 0.000% * 0.1201% (0.61 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 23.01 +/- 0.90 0.000% * 0.0939% (0.48 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 25.18 +/- 0.90 0.000% * 0.1632% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 21.88 +/- 0.57 0.000% * 0.0695% (0.36 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 26.50 +/- 0.75 0.000% * 0.1941% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 27.08 +/- 0.76 0.000% * 0.1676% (0.86 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.40 +/- 0.45 0.000% * 0.1108% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 21.76 +/- 0.91 0.000% * 0.0422% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 21.18 +/- 1.04 0.000% * 0.0261% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 29.63 +/- 0.63 0.000% * 0.1890% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 25.48 +/- 0.89 0.000% * 0.0551% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.62 +/- 1.43 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 26.00 +/- 0.83 0.000% * 0.0488% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 24.43 +/- 0.74 0.000% * 0.0302% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.14 +/- 0.45 0.000% * 0.0488% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 24.47 +/- 0.91 0.000% * 0.0150% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 33.10 +/- 0.82 0.000% * 0.0939% (0.48 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.15 +/- 0.87 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 154.9: * O T QD LYS+ 33 - HG3 LYS+ 33 2.34 +/- 0.17 99.967% * 94.7649% (1.00 4.55 154.89) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 10.00 +/- 0.80 0.020% * 0.3121% (0.75 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 15.45 +/- 1.51 0.002% * 0.3598% (0.86 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 14.26 +/- 1.01 0.002% * 0.2374% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 14.45 +/- 1.26 0.002% * 0.2037% (0.49 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 16.96 +/- 1.04 0.001% * 0.3598% (0.86 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.60 +/- 0.55 0.001% * 0.2359% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.55 +/- 0.75 0.001% * 0.1499% (0.36 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 17.01 +/- 0.56 0.001% * 0.2296% (0.55 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 18.37 +/- 0.93 0.001% * 0.2647% (0.64 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 18.60 +/- 1.01 0.000% * 0.2647% (0.64 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 18.04 +/- 1.61 0.001% * 0.2070% (0.50 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 20.80 +/- 0.39 0.000% * 0.3614% (0.87 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 22.21 +/- 1.44 0.000% * 0.2070% (0.50 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.77 +/- 0.80 0.000% * 0.3227% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 19.56 +/- 1.32 0.000% * 0.0712% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 26.19 +/- 0.95 0.000% * 0.4166% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.06 +/- 1.42 0.000% * 0.1856% (0.45 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 24.20 +/- 0.80 0.000% * 0.1795% (0.43 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 22.52 +/- 0.90 0.000% * 0.1172% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 30.39 +/- 0.87 0.000% * 0.3736% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 24.54 +/- 0.49 0.000% * 0.0524% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 30.70 +/- 0.84 0.000% * 0.0824% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 33.94 +/- 0.93 0.000% * 0.0410% (0.10 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 7 structures by 0.05 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.892, support = 4.7, residual support = 157.7: * O T QE LYS+ 33 - HG3 LYS+ 33 2.83 +/- 0.57 41.613% * 58.6777% (1.00 5.08 154.89) = 52.290% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.64 +/- 0.59 58.133% * 38.3232% (0.77 4.29 160.82) = 47.709% kept HB2 ASN 35 - HG3 LYS+ 33 6.93 +/- 0.38 0.202% * 0.0787% (0.34 0.02 0.67) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.69 +/- 1.30 0.015% * 0.2263% (0.98 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 15.59 +/- 1.65 0.002% * 0.1994% (0.86 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 11.61 +/- 1.33 0.010% * 0.0356% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 14.36 +/- 0.88 0.003% * 0.1008% (0.44 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 13.82 +/- 1.93 0.006% * 0.0391% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 12.46 +/- 0.77 0.007% * 0.0308% (0.13 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.59 +/- 1.09 0.001% * 0.2070% (0.90 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.60 +/- 1.14 0.001% * 0.1467% (0.64 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 18.14 +/- 1.25 0.001% * 0.1147% (0.50 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.51 +/- 0.86 0.000% * 0.1586% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 17.48 +/- 1.15 0.001% * 0.0788% (0.34 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.10 +/- 0.82 0.001% * 0.0500% (0.22 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.55 +/- 0.82 0.000% * 0.1438% (0.62 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 20.83 +/- 1.60 0.000% * 0.1124% (0.49 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.55 +/- 0.50 0.000% * 0.1316% (0.57 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.01 +/- 0.98 0.000% * 0.1954% (0.85 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.48 +/- 0.90 0.000% * 0.0949% (0.41 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 19.77 +/- 1.10 0.000% * 0.0514% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.75 +/- 1.18 0.000% * 0.1290% (0.56 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 20.53 +/- 1.01 0.000% * 0.0444% (0.19 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.63 +/- 1.08 0.000% * 0.1493% (0.65 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 19.99 +/- 0.78 0.000% * 0.0327% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.80 +/- 0.79 0.000% * 0.0680% (0.29 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.17 +/- 0.68 0.000% * 0.0226% (0.10 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.09 +/- 1.07 0.000% * 0.1028% (0.45 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 26.52 +/- 0.95 0.000% * 0.1369% (0.59 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 19.05 +/- 1.71 0.000% * 0.0177% (0.08 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.92 +/- 0.78 0.000% * 0.0742% (0.32 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 26.41 +/- 1.01 0.000% * 0.0255% (0.11 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.96, residual support = 154.8: * T HA LYS+ 33 - QD LYS+ 33 3.53 +/- 0.62 80.060% * 95.2603% (1.00 4.96 154.89) = 99.966% kept HB2 SER 37 - QD LYS+ 33 5.33 +/- 0.96 15.541% * 0.0856% (0.22 0.02 0.02) = 0.017% T HA GLU- 29 - QD LYS+ 33 6.55 +/- 1.03 2.001% * 0.3708% (0.97 0.02 0.02) = 0.010% HA VAL 70 - QD LYS+ 33 8.43 +/- 1.17 0.825% * 0.3333% (0.87 0.02 0.02) = 0.004% T HA GLN 32 - QD LYS+ 33 7.12 +/- 1.13 1.187% * 0.1068% (0.28 0.02 12.89) = 0.002% HA VAL 18 - QD LYS+ 33 10.26 +/- 1.14 0.236% * 0.3635% (0.95 0.02 0.02) = 0.001% HA GLN 116 - HD3 LYS+ 111 11.86 +/- 0.40 0.069% * 0.2987% (0.78 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 12.75 +/- 0.92 0.057% * 0.0531% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 19.54 +/- 1.07 0.003% * 0.3446% (0.90 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.80 +/- 1.12 0.010% * 0.1063% (0.28 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 20.14 +/- 0.90 0.003% * 0.1812% (0.47 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 22.58 +/- 0.62 0.001% * 0.3257% (0.85 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 24.26 +/- 0.91 0.001% * 0.3333% (0.87 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 22.38 +/- 0.67 0.002% * 0.2022% (0.53 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.83 +/- 0.76 0.001% * 0.2987% (0.78 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 25.49 +/- 1.08 0.001% * 0.3088% (0.80 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 21.90 +/- 0.49 0.002% * 0.1186% (0.31 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 31.32 +/- 0.94 0.000% * 0.3323% (0.86 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 31.89 +/- 0.91 0.000% * 0.3443% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.41 +/- 0.95 0.001% * 0.0593% (0.15 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.77 +/- 1.00 0.000% * 0.0957% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.76 +/- 0.94 0.000% * 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 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 154.9: * O T QB LYS+ 33 - QD LYS+ 33 2.28 +/- 0.21 99.716% * 93.6489% (1.00 5.07 154.89) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.63 +/- 0.41 0.184% * 0.0921% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 10.64 +/- 0.89 0.013% * 0.3131% (0.85 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.00 +/- 0.31 0.016% * 0.1874% (0.51 0.02 2.31) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 9.30 +/- 0.88 0.034% * 0.0825% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.16 +/- 0.54 0.016% * 0.1518% (0.41 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 12.50 +/- 1.16 0.005% * 0.3281% (0.89 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 13.49 +/- 1.21 0.003% * 0.3410% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.81 +/- 0.81 0.002% * 0.3244% (0.88 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 12.28 +/- 0.91 0.006% * 0.0511% (0.14 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 16.53 +/- 0.67 0.001% * 0.3194% (0.86 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 17.42 +/- 0.88 0.001% * 0.3620% (0.98 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.77 +/- 0.64 0.001% * 0.3494% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 18.14 +/- 0.55 0.000% * 0.3494% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 18.26 +/- 1.06 0.000% * 0.3131% (0.85 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.56 +/- 0.54 0.000% * 0.3564% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 19.71 +/- 0.99 0.000% * 0.3194% (0.86 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 24.47 +/- 0.59 0.000% * 0.3661% (0.99 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 19.42 +/- 0.69 0.000% * 0.0825% (0.22 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 22.76 +/- 0.95 0.000% * 0.2091% (0.57 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 26.10 +/- 0.98 0.000% * 0.3564% (0.97 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 27.21 +/- 0.83 0.000% * 0.3310% (0.90 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 27.77 +/- 0.63 0.000% * 0.3055% (0.83 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 23.65 +/- 1.04 0.000% * 0.0921% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 22.09 +/- 0.81 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 25.82 +/- 0.89 0.000% * 0.0825% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 26.19 +/- 0.76 0.000% * 0.0921% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.92 +/- 1.09 0.000% * 0.1361% (0.37 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 154.9: * O T HG3 LYS+ 33 - QD LYS+ 33 2.34 +/- 0.17 99.712% * 93.2393% (1.00 4.55 154.89) = 99.999% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.48 +/- 0.32 0.110% * 0.3294% (0.80 0.02 27.26) = 0.000% QB ALA 12 - QD LYS+ 33 9.90 +/- 2.33 0.086% * 0.3282% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 9.03 +/- 0.67 0.043% * 0.3956% (0.97 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 10.98 +/- 0.91 0.012% * 0.4063% (0.99 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.03 +/- 0.58 0.010% * 0.2157% (0.53 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 14.26 +/- 1.01 0.002% * 0.2941% (0.72 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 15.45 +/- 1.51 0.002% * 0.4063% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 12.54 +/- 0.66 0.005% * 0.1140% (0.28 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 12.70 +/- 0.67 0.004% * 0.0916% (0.22 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.52 +/- 0.86 0.005% * 0.0632% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 18.04 +/- 1.61 0.001% * 0.3878% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 18.60 +/- 1.01 0.000% * 0.3282% (0.80 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 14.99 +/- 0.87 0.002% * 0.0818% (0.20 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.35 +/- 0.75 0.000% * 0.3641% (0.89 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 15.71 +/- 0.44 0.001% * 0.0913% (0.22 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 16.42 +/- 1.46 0.001% * 0.0916% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 18.91 +/- 0.84 0.000% * 0.1933% (0.47 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 16.01 +/- 0.53 0.001% * 0.0632% (0.15 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 22.56 +/- 0.94 0.000% * 0.3545% (0.86 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.77 +/- 0.80 0.000% * 0.3641% (0.89 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.06 +/- 1.42 0.000% * 0.3475% (0.85 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 19.67 +/- 0.76 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 19.67 +/- 1.47 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.41 +/- 1.16 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 21.66 +/- 0.73 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 27.25 +/- 0.91 0.000% * 0.3676% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 30.39 +/- 0.87 0.000% * 0.3673% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 22.73 +/- 1.14 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 31.87 +/- 1.45 0.000% * 0.2941% (0.72 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 297 (1.63, 1.63, 29.57 ppm): 2 diagonal assignments: * QD LYS+ 33 - QD LYS+ 33 (1.00) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.80) kept Peak 298 (2.92, 1.63, 29.57 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 154.9: * O T QE LYS+ 33 - QD LYS+ 33 2.12 +/- 0.03 99.923% * 96.1786% (1.00 4.20 154.89) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.85 +/- 0.77 0.052% * 0.1562% (0.34 0.02 0.67) = 0.000% HB2 ASN 28 - QD LYS+ 33 9.88 +/- 0.99 0.014% * 0.4488% (0.98 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 10.53 +/- 1.22 0.009% * 0.0707% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.03 +/- 1.22 0.001% * 0.4107% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.49 +/- 0.73 0.000% * 0.3145% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 20.27 +/- 1.19 0.000% * 0.2654% (0.58 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 17.45 +/- 0.68 0.000% * 0.1019% (0.22 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.49 +/- 0.89 0.000% * 0.3680% (0.80 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.89 +/- 0.65 0.000% * 0.2962% (0.65 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.14 +/- 1.04 0.000% * 0.2819% (0.62 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 27.68 +/- 1.33 0.000% * 0.4103% (0.90 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 21.74 +/- 1.02 0.000% * 0.0914% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.05 +/- 1.02 0.000% * 0.4022% (0.88 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.72 +/- 1.15 0.000% * 0.1400% (0.31 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.53 +/- 0.75 0.000% * 0.0633% (0.14 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.999, support = 5.62, residual support = 154.7: * T HA LYS+ 33 - QE LYS+ 33 3.88 +/- 0.56 59.811% * 96.3345% (1.00 5.62 154.89) = 99.904% kept T HA GLU- 29 - QE LYS+ 33 6.22 +/- 1.56 9.186% * 0.3307% (0.97 0.02 0.02) = 0.053% HB2 SER 37 - QE LYS+ 33 5.79 +/- 1.66 22.840% * 0.0763% (0.22 0.02 0.02) = 0.030% HA VAL 70 - QE LYS+ 33 8.79 +/- 1.46 0.754% * 0.2972% (0.87 0.02 0.02) = 0.004% T HA GLN 32 - QE LYS+ 33 7.05 +/- 1.20 2.223% * 0.0953% (0.28 0.02 12.89) = 0.004% HA SER 48 - HB2 ASP- 76 6.46 +/- 0.56 4.003% * 0.0269% (0.08 0.02 0.02) = 0.002% HA VAL 18 - QE LYS+ 33 10.26 +/- 1.38 0.312% * 0.3242% (0.95 0.02 0.02) = 0.002% HA VAL 18 - QE LYS+ 65 9.11 +/- 1.32 0.508% * 0.1666% (0.49 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 65 12.26 +/- 0.87 0.065% * 0.1528% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.50 +/- 0.84 0.109% * 0.0458% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 15.16 +/- 1.02 0.022% * 0.1528% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.68 +/- 0.46 0.035% * 0.0484% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 19.16 +/- 1.18 0.005% * 0.3073% (0.90 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.77 +/- 1.38 0.004% * 0.1762% (0.51 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 16.46 +/- 0.58 0.011% * 0.0493% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 12.75 +/- 0.75 0.058% * 0.0079% (0.02 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 22.07 +/- 1.34 0.002% * 0.1803% (0.53 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.29 +/- 1.41 0.002% * 0.1700% (0.50 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 24.35 +/- 1.10 0.001% * 0.2972% (0.87 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 20.64 +/- 1.28 0.003% * 0.0927% (0.27 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 15.35 +/- 0.37 0.017% * 0.0158% (0.05 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 21.67 +/- 0.96 0.002% * 0.1058% (0.31 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.30 +/- 1.35 0.006% * 0.0392% (0.11 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 20.77 +/- 0.46 0.003% * 0.0511% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.69 +/- 0.44 0.003% * 0.0443% (0.13 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 20.48 +/- 1.36 0.004% * 0.0272% (0.08 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.34 +/- 1.29 0.002% * 0.0490% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 27.56 +/- 1.23 0.001% * 0.1580% (0.46 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.20 +/- 1.48 0.001% * 0.0529% (0.15 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 19.78 +/- 0.42 0.004% * 0.0142% (0.04 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 24.64 +/- 0.32 0.001% * 0.0443% (0.13 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.42 +/- 0.68 0.001% * 0.0544% (0.16 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 23.75 +/- 0.86 0.001% * 0.0114% (0.03 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 154.9: * T QB LYS+ 33 - QE LYS+ 33 2.55 +/- 0.68 98.816% * 94.9629% (1.00 5.64 154.89) = 99.999% kept HG3 PRO 68 - QE LYS+ 65 8.48 +/- 0.97 0.295% * 0.1598% (0.47 0.02 0.02) = 0.001% HB3 GLN 30 - QE LYS+ 33 6.38 +/- 1.20 0.467% * 0.0840% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.52 +/- 1.18 0.092% * 0.1384% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.31 +/- 0.47 0.185% * 0.0485% (0.14 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 13.84 +/- 1.63 0.016% * 0.3108% (0.92 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 16.15 +/- 1.41 0.005% * 0.1731% (0.51 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 17.52 +/- 1.12 0.002% * 0.3300% (0.98 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.75 +/- 0.91 0.006% * 0.0980% (0.29 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.81 +/- 0.81 0.002% * 0.3185% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 18.13 +/- 0.81 0.002% * 0.3185% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 16.74 +/- 0.45 0.003% * 0.1697% (0.50 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 9.96 +/- 0.50 0.056% * 0.0077% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 17.53 +/- 1.16 0.002% * 0.1670% (0.50 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 14.62 +/- 1.32 0.008% * 0.0432% (0.13 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.24 +/- 1.10 0.001% * 0.3249% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 18.86 +/- 0.47 0.001% * 0.1637% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 15.48 +/- 0.57 0.004% * 0.0485% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 15.51 +/- 0.37 0.004% * 0.0498% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.10 +/- 0.42 0.013% * 0.0125% (0.04 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 16.69 +/- 0.49 0.003% * 0.0502% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 17.27 +/- 1.38 0.003% * 0.0432% (0.13 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 17.78 +/- 0.37 0.002% * 0.0475% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 16.41 +/- 0.41 0.003% * 0.0284% (0.08 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 24.24 +/- 1.10 0.000% * 0.3337% (0.99 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.46 +/- 0.48 0.000% * 0.1637% (0.49 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 22.69 +/- 1.17 0.000% * 0.1906% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.06 +/- 1.05 0.001% * 0.0712% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 25.94 +/- 1.21 0.000% * 0.3249% (0.97 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.39 +/- 0.43 0.004% * 0.0125% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 23.88 +/- 1.02 0.000% * 0.1670% (0.50 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 25.84 +/- 0.73 0.000% * 0.1716% (0.51 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 20.52 +/- 1.04 0.001% * 0.0432% (0.13 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 20.92 +/- 0.52 0.001% * 0.0492% (0.15 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 23.89 +/- 1.32 0.000% * 0.0840% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.78 +/- 0.46 0.001% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 20.35 +/- 1.01 0.001% * 0.0267% (0.08 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 21.86 +/- 1.37 0.000% * 0.0520% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 26.02 +/- 1.16 0.000% * 0.0840% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.70 +/- 0.53 0.000% * 0.0464% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.51 +/- 0.37 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 29.53 +/- 0.44 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.38, 2.92, 42.01 ppm): 45 chemical-shift based assignments, quality = 0.816, support = 4.78, residual support = 157.1: * O T HG3 LYS+ 33 - QE LYS+ 33 2.83 +/- 0.57 41.100% * 67.3802% (1.00 5.08 154.89) = 62.450% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.64 +/- 0.59 57.513% * 28.9522% (0.51 4.29 160.82) = 37.549% kept HB3 LEU 73 - QE LYS+ 33 8.82 +/- 1.19 0.081% * 0.2558% (0.97 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 10.02 +/- 2.39 0.080% * 0.2123% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.31 +/- 1.09 0.727% * 0.0061% (0.02 0.02 3.79) = 0.000% HB VAL 42 - QE LYS+ 33 11.08 +/- 1.13 0.015% * 0.2627% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 6.71 +/- 0.24 0.246% * 0.0088% (0.03 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.08 +/- 0.72 0.013% * 0.1395% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.37 +/- 0.48 0.135% * 0.0110% (0.04 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 12.82 +/- 2.37 0.009% * 0.1091% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 12.04 +/- 0.78 0.006% * 0.1351% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 12.30 +/- 1.34 0.010% * 0.0737% (0.28 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.46 +/- 0.43 0.015% * 0.0382% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 15.59 +/- 1.65 0.002% * 0.2627% (0.99 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 12.55 +/- 1.05 0.007% * 0.0409% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 9.99 +/- 0.40 0.020% * 0.0099% (0.04 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 15.41 +/- 1.21 0.001% * 0.1315% (0.50 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 18.14 +/- 1.25 0.001% * 0.2508% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 18.60 +/- 1.14 0.001% * 0.2123% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 15.46 +/- 0.98 0.002% * 0.0590% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 13.70 +/- 1.34 0.003% * 0.0379% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 18.14 +/- 1.00 0.001% * 0.1222% (0.46 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 15.62 +/- 1.29 0.002% * 0.0409% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 17.59 +/- 1.09 0.001% * 0.1363% (0.51 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 16.07 +/- 0.97 0.001% * 0.0340% (0.13 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 15.99 +/- 0.45 0.001% * 0.0392% (0.15 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.63 +/- 0.60 0.001% * 0.0717% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 20.55 +/- 0.50 0.000% * 0.1091% (0.41 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 19.51 +/- 1.18 0.000% * 0.0661% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 17.65 +/- 0.94 0.001% * 0.0340% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 19.88 +/- 1.52 0.000% * 0.0661% (0.25 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 16.84 +/- 0.38 0.001% * 0.0208% (0.08 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 18.98 +/- 0.80 0.000% * 0.0303% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 27.23 +/- 1.13 0.000% * 0.2377% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 19.77 +/- 1.10 0.000% * 0.0395% (0.15 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.33 +/- 0.80 0.001% * 0.0210% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 20.53 +/- 1.01 0.000% * 0.0392% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 19.99 +/- 0.78 0.000% * 0.0317% (0.12 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 25.09 +/- 1.07 0.000% * 0.1289% (0.49 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 16.96 +/- 0.51 0.001% * 0.0061% (0.02 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 22.26 +/- 1.70 0.000% * 0.0317% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 23.05 +/- 0.47 0.000% * 0.0355% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 22.29 +/- 1.49 0.000% * 0.0210% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 26.41 +/- 1.01 0.000% * 0.0374% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 25.09 +/- 0.54 0.000% * 0.0099% (0.04 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 154.9: * O T QD LYS+ 33 - QE LYS+ 33 2.12 +/- 0.03 99.868% * 96.9842% (1.00 4.20 154.89) = 100.000% kept HD2 LYS+ 74 - HB2 ASP- 76 6.80 +/- 0.66 0.109% * 0.0390% (0.08 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 9.40 +/- 0.93 0.016% * 0.2059% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.50 +/- 1.41 0.001% * 0.2614% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.03 +/- 1.22 0.001% * 0.2374% (0.51 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 15.77 +/- 1.21 0.001% * 0.2374% (0.51 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 14.50 +/- 1.41 0.001% * 0.1344% (0.29 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.20 +/- 1.10 0.000% * 0.4005% (0.87 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 13.45 +/- 0.56 0.002% * 0.0597% (0.13 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 24.17 +/- 1.47 0.000% * 0.4617% (1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 17.45 +/- 0.68 0.000% * 0.0689% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.49 +/- 0.89 0.000% * 0.2129% (0.46 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 17.91 +/- 1.21 0.000% * 0.0470% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 27.68 +/- 1.33 0.000% * 0.4141% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 16.73 +/- 0.50 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 21.74 +/- 1.02 0.000% * 0.0618% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 26.90 +/- 1.24 0.000% * 0.0914% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 31.16 +/- 0.72 0.000% * 0.0689% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.3: * O T QB ALA 34 - HA ALA 34 2.13 +/- 0.02 95.589% * 95.6714% (0.80 1.93 25.33) = 99.985% kept QG2 THR 39 - HA ALA 34 4.24 +/- 0.58 4.328% * 0.3069% (0.25 0.02 7.39) = 0.015% HG3 LYS+ 38 - HA ALA 34 6.97 +/- 0.37 0.081% * 0.5807% (0.47 0.02 0.02) = 0.001% QG2 THR 23 - HA ALA 34 16.59 +/- 0.40 0.000% * 1.0940% (0.89 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 18.61 +/- 0.34 0.000% * 0.8015% (0.65 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 17.09 +/- 0.20 0.000% * 0.2457% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 14.64 +/- 1.06 0.001% * 0.0704% (0.06 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 18.17 +/- 0.93 0.000% * 0.2272% (0.18 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.71 +/- 0.33 0.000% * 0.1840% (0.15 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 20.70 +/- 0.21 0.000% * 0.3069% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 22.92 +/- 1.25 0.000% * 0.1333% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 23.14 +/- 0.63 0.000% * 0.0704% (0.06 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 30.90 +/- 0.90 0.000% * 0.2511% (0.20 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 24.60 +/- 0.52 0.000% * 0.0564% (0.05 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 25.3: * O T HA ALA 34 - QB ALA 34 2.13 +/- 0.02 99.750% * 94.3172% (0.80 1.93 25.33) = 99.998% kept HA ASN 28 - QB ALA 34 7.09 +/- 0.19 0.074% * 1.0785% (0.89 0.02 0.02) = 0.001% HA1 GLY 101 - QB ALA 34 7.93 +/- 1.62 0.069% * 0.7901% (0.65 0.02 0.02) = 0.001% HA GLU- 36 - QB ALA 34 6.77 +/- 0.04 0.097% * 0.1679% (0.14 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.88 +/- 0.17 0.010% * 0.2713% (0.22 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.32 +/- 0.27 0.000% * 1.0666% (0.88 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 18.17 +/- 0.93 0.000% * 0.6600% (0.54 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.67 +/- 0.41 0.000% * 0.6160% (0.51 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 16.46 +/- 0.25 0.000% * 0.2423% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 21.87 +/- 0.32 0.000% * 0.7901% (0.65 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.03, residual support = 54.3: * O T HB2 ASN 35 - HA ASN 35 2.77 +/- 0.08 99.286% * 97.7494% (1.00 4.03 54.29) = 99.999% kept QE LYS+ 33 - HA ASN 35 8.49 +/- 0.56 0.142% * 0.1654% (0.34 0.02 0.67) = 0.000% T HB2 ASN 35 - HA LEU 40 9.50 +/- 0.45 0.064% * 0.1818% (0.37 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 7.89 +/- 1.39 0.284% * 0.0307% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 9.43 +/- 1.45 0.116% * 0.0545% (0.11 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 11.96 +/- 0.20 0.016% * 0.2174% (0.45 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.14 +/- 1.09 0.053% * 0.0620% (0.13 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 16.25 +/- 0.62 0.003% * 0.4050% (0.84 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 12.63 +/- 0.91 0.013% * 0.0246% (0.05 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 15.80 +/- 0.66 0.003% * 0.0899% (0.19 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.43 +/- 0.71 0.002% * 0.1103% (0.23 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 17.58 +/- 0.49 0.002% * 0.1518% (0.31 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 16.09 +/- 0.38 0.003% * 0.0815% (0.17 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 15.86 +/- 0.86 0.003% * 0.0656% (0.14 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.40 +/- 1.07 0.001% * 0.2941% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 14.43 +/- 0.70 0.005% * 0.0224% (0.05 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 16.38 +/- 0.82 0.003% * 0.0453% (0.09 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.31 +/- 0.33 0.002% * 0.0403% (0.08 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 22.12 +/- 0.84 0.000% * 0.1209% (0.25 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 23.33 +/- 0.40 0.000% * 0.0751% (0.15 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 20.90 +/- 0.67 0.001% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 82.6: * O T QB GLU- 36 - HA GLU- 36 2.39 +/- 0.19 99.971% * 98.7027% (1.00 4.88 82.56) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.13 +/- 0.27 0.007% * 0.3509% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 10.36 +/- 0.72 0.018% * 0.0708% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 13.10 +/- 0.51 0.004% * 0.1969% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 25.61 +/- 0.95 0.000% * 0.4009% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 29.45 +/- 0.84 0.000% * 0.2778% (0.69 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.6: * O T HG2 GLU- 36 - HA GLU- 36 2.80 +/- 0.88 99.994% * 99.0288% (1.00 3.31 82.56) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.88 +/- 0.59 0.004% * 0.5519% (0.92 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 20.66 +/- 0.80 0.002% * 0.1047% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 27.72 +/- 0.68 0.000% * 0.3146% (0.53 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 317 (2.31, 4.10, 58.69 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.6: * O T HG3 GLU- 36 - HA GLU- 36 3.45 +/- 0.11 99.985% * 97.3968% (1.00 3.31 82.56) = 100.000% kept T QB MET 11 - HA GLU- 36 18.88 +/- 3.26 0.008% * 0.2207% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 18.08 +/- 0.39 0.005% * 0.2636% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.30 +/- 0.87 0.001% * 0.5675% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.06 +/- 0.50 0.001% * 0.5829% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 26.87 +/- 0.71 0.000% * 0.5881% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.08 +/- 0.23 0.000% * 0.3804% (0.65 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.6: * O T HA GLU- 36 - HG2 GLU- 36 2.80 +/- 0.88 99.997% * 98.5858% (1.00 3.31 82.56) = 100.000% kept HA LYS+ 81 - HG2 GLU- 36 25.27 +/- 0.71 0.001% * 0.5835% (0.98 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 23.47 +/- 1.94 0.001% * 0.1325% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HG2 GLU- 36 27.39 +/- 1.78 0.000% * 0.3851% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 33.84 +/- 1.70 0.000% * 0.3132% (0.53 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.6: * O T QB GLU- 36 - HG2 GLU- 36 2.49 +/- 0.07 99.964% * 98.5284% (1.00 4.29 82.56) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 10.72 +/- 1.20 0.019% * 0.3980% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 11.81 +/- 0.77 0.009% * 0.2233% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 12.00 +/- 0.81 0.008% * 0.0804% (0.18 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 24.84 +/- 1.41 0.000% * 0.4548% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 29.73 +/- 0.84 0.000% * 0.3152% (0.69 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.6: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 100.000% * 97.1334% (1.00 3.00 82.56) = 100.000% kept T QB MET 11 - HG2 GLU- 36 17.61 +/- 3.47 0.000% * 0.2430% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 16.91 +/- 0.57 0.000% * 0.2903% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.53 +/- 1.48 0.000% * 0.6249% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.60 +/- 0.94 0.000% * 0.6418% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 26.83 +/- 1.24 0.000% * 0.6476% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 32.95 +/- 1.25 0.000% * 0.4189% (0.65 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.6: * O T HA GLU- 36 - HG3 GLU- 36 3.45 +/- 0.11 99.981% * 98.3396% (1.00 3.31 82.56) = 100.000% kept T HA GLU- 36 - QB MET 11 18.88 +/- 3.26 0.008% * 0.0740% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 25.76 +/- 0.60 0.001% * 0.5820% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 27.99 +/- 2.03 0.000% * 0.3841% (0.65 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 23.85 +/- 1.74 0.001% * 0.1322% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 18.51 +/- 2.63 0.007% * 0.0165% (0.03 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 34.30 +/- 0.86 0.000% * 0.3124% (0.53 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 26.18 +/- 2.29 0.001% * 0.0479% (0.08 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 30.40 +/- 2.58 0.000% * 0.0725% (0.12 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 29.41 +/- 2.93 0.000% * 0.0389% (0.07 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.6: * O QB GLU- 36 - HG3 GLU- 36 2.27 +/- 0.10 99.975% * 98.2920% (1.00 4.29 82.56) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 10.63 +/- 0.46 0.010% * 0.3970% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 11.68 +/- 0.96 0.006% * 0.2228% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 12.84 +/- 1.11 0.004% * 0.0802% (0.18 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 15.47 +/- 3.11 0.003% * 0.0570% (0.12 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 16.46 +/- 3.28 0.002% * 0.0495% (0.11 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 25.13 +/- 1.01 0.000% * 0.4537% (0.99 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 18.26 +/- 3.56 0.001% * 0.0278% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 30.47 +/- 0.74 0.000% * 0.3144% (0.69 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 26.75 +/- 2.71 0.000% * 0.0565% (0.12 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 22.46 +/- 1.95 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 35.09 +/- 2.13 0.000% * 0.0392% (0.09 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.6: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 100.000% * 98.7158% (1.00 3.00 82.56) = 100.000% kept HG3 MET 96 - HG3 GLU- 36 19.37 +/- 0.55 0.000% * 0.6075% (0.92 0.02 0.02) = 0.000% T HG2 GLU- 36 - QB MET 11 17.61 +/- 3.47 0.000% * 0.0820% (0.12 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 21.43 +/- 1.10 0.000% * 0.1153% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 28.12 +/- 1.35 0.000% * 0.3462% (0.53 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 22.80 +/- 2.82 0.000% * 0.0431% (0.07 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 26.12 +/- 1.84 0.000% * 0.0757% (0.12 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 30.37 +/- 2.86 0.000% * 0.0144% (0.02 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.4: * O T HB2 SER 37 - HA SER 37 2.53 +/- 0.07 99.250% * 94.5539% (1.00 2.31 25.44) = 99.998% kept HA LYS+ 33 - HA SER 37 5.87 +/- 0.30 0.674% * 0.1822% (0.22 0.02 0.02) = 0.001% HA VAL 70 - HA SER 37 10.22 +/- 0.40 0.024% * 0.3983% (0.49 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.49 +/- 0.91 0.025% * 0.3653% (0.45 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 12.92 +/- 2.12 0.009% * 0.4373% (0.53 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 13.32 +/- 0.97 0.005% * 0.2129% (0.26 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 16.03 +/- 0.58 0.002% * 0.6836% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 13.49 +/- 2.64 0.009% * 0.0974% (0.12 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.07 +/- 0.32 0.001% * 0.6773% (0.83 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 17.88 +/- 0.23 0.001% * 0.3947% (0.48 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.09 +/- 0.27 0.001% * 0.3947% (0.48 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.44 +/- 0.53 0.000% * 0.8109% (0.99 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 22.83 +/- 0.23 0.000% * 0.1805% (0.22 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 28.40 +/- 0.64 0.000% * 0.3983% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 28.65 +/- 1.16 0.000% * 0.2129% (0.26 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 340 (3.88, 4.42, 58.68 ppm): 18 chemical-shift based assignments, quality = 0.566, support = 2.1, residual support = 15.5: O T QB SER 13 - HA SER 13 2.42 +/- 0.15 77.467% * 23.9149% (0.35 1.93 7.42) = 55.013% kept * O T HB3 SER 37 - HA SER 37 3.01 +/- 0.13 21.926% * 69.0799% (0.84 2.31 25.44) = 44.978% kept HB THR 39 - HA SER 37 5.64 +/- 0.32 0.568% * 0.4917% (0.69 0.02 3.08) = 0.008% HA ILE 89 - HA THR 46 9.90 +/- 0.28 0.017% * 0.5924% (0.83 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 12.91 +/- 2.99 0.009% * 0.4631% (0.65 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 13.26 +/- 2.09 0.005% * 0.3195% (0.45 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 13.29 +/- 1.72 0.004% * 0.2627% (0.37 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.45 +/- 0.27 0.001% * 0.7077% (0.99 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.25 +/- 0.30 0.001% * 0.2419% (0.34 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.36 +/- 0.46 0.000% * 0.4872% (0.68 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.38 +/- 1.35 0.000% * 0.4588% (0.64 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.34 +/- 0.59 0.000% * 0.5924% (0.83 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.15 +/- 0.52 0.000% * 0.7142% (1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 25.39 +/- 0.28 0.000% * 0.5979% (0.84 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.16 +/- 0.83 0.000% * 0.3816% (0.53 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.26 +/- 0.83 0.000% * 0.2442% (0.34 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.36 +/- 1.72 0.000% * 0.3195% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.76 +/- 2.64 0.000% * 0.1305% (0.18 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.4: * O T HA SER 37 - HB2 SER 37 2.53 +/- 0.07 99.909% * 96.1460% (1.00 2.31 25.44) = 100.000% kept HA LEU 40 - HB2 SER 37 8.75 +/- 0.41 0.061% * 0.3123% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 11.10 +/- 0.69 0.015% * 0.4711% (0.57 0.02 0.02) = 0.000% T HA SER 13 - HB2 SER 37 12.92 +/- 2.12 0.009% * 0.4711% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.41 +/- 0.31 0.005% * 0.5047% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 16.09 +/- 0.51 0.002% * 0.8321% (1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.44 +/- 0.53 0.000% * 0.8248% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 25.54 +/- 0.55 0.000% * 0.4378% (0.53 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.4: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.215% * 95.9695% (0.84 2.00 25.44) = 99.993% kept HB THR 39 - HB2 SER 37 4.12 +/- 0.45 0.780% * 0.7892% (0.69 0.02 3.08) = 0.006% T QB SER 13 - HB2 SER 37 11.33 +/- 2.85 0.005% * 0.7433% (0.65 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.80 +/- 0.72 0.000% * 1.1464% (1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 24.35 +/- 0.49 0.000% * 0.9597% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.45 +/- 1.16 0.000% * 0.3919% (0.34 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.569, support = 2.1, residual support = 15.3: O T HA SER 13 - QB SER 13 2.42 +/- 0.15 77.561% * 25.2368% (0.36 1.93 7.42) = 56.145% kept * O T HA SER 37 - HB3 SER 37 3.01 +/- 0.13 21.954% * 69.6357% (0.84 2.31 25.44) = 43.851% kept HA GLU- 15 - QB SER 13 6.46 +/- 0.94 0.355% * 0.2611% (0.36 0.02 0.02) = 0.003% HA LEU 40 - HB3 SER 37 7.68 +/- 0.49 0.083% * 0.2262% (0.31 0.02 0.02) = 0.001% HA GLN 17 - QB SER 13 10.47 +/- 0.73 0.013% * 0.4612% (0.64 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 12.91 +/- 2.99 0.009% * 0.4612% (0.64 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 10.94 +/- 0.58 0.010% * 0.3412% (0.47 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.23 +/- 0.56 0.005% * 0.3656% (0.51 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 13.26 +/- 2.09 0.005% * 0.3412% (0.47 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.67 +/- 0.41 0.001% * 0.6027% (0.84 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 15.39 +/- 2.18 0.002% * 0.1731% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 16.63 +/- 1.69 0.001% * 0.2797% (0.39 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.98 +/- 1.20 0.000% * 0.2427% (0.34 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.38 +/- 1.35 0.000% * 0.4571% (0.63 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.34 +/- 0.59 0.000% * 0.5974% (0.83 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 24.87 +/- 0.52 0.000% * 0.3171% (0.44 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.4: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.692% * 95.8303% (0.84 2.00 25.44) = 99.999% kept HA LYS+ 33 - HB3 SER 37 4.73 +/- 0.29 0.276% * 0.2134% (0.19 0.02 0.02) = 0.001% T HA VAL 70 - HB3 SER 37 7.81 +/- 0.58 0.014% * 0.4665% (0.41 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.09 +/- 0.89 0.006% * 0.6125% (0.53 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 11.33 +/- 2.85 0.005% * 0.7333% (0.64 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 12.14 +/- 3.19 0.005% * 0.1633% (0.14 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 11.56 +/- 1.76 0.002% * 0.3569% (0.31 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 13.66 +/- 0.46 0.000% * 0.8004% (0.70 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 26.10 +/- 0.85 0.000% * 0.4665% (0.41 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 25.21 +/- 1.13 0.000% * 0.3569% (0.31 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB2 LYS+ 38 - HA LYS+ 38 2.64 +/- 0.29 93.443% * 99.0885% (1.00 5.62 209.30) = 99.998% kept T HB2 LYS+ 38 - HA GLU- 100 4.80 +/- 1.26 6.522% * 0.0213% (0.06 0.02 0.02) = 0.002% HB VAL 70 - HA LYS+ 38 12.01 +/- 0.16 0.013% * 0.0698% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 15.46 +/- 0.54 0.003% * 0.2560% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.03 +/- 0.24 0.005% * 0.1202% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.22 +/- 1.10 0.002% * 0.0879% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 19.94 +/- 0.49 0.001% * 0.1202% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 13.33 +/- 0.32 0.007% * 0.0042% (0.01 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 26.56 +/- 0.83 0.000% * 0.1854% (0.53 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 17.94 +/- 0.92 0.001% * 0.0155% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 16.81 +/- 0.80 0.002% * 0.0073% (0.02 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.45 +/- 1.14 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.76 +/- 0.88 0.000% * 0.0073% (0.02 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 24.78 +/- 0.73 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB3 LYS+ 38 - HA LYS+ 38 2.84 +/- 0.26 94.255% * 97.5782% (1.00 5.62 209.30) = 99.998% kept T HB3 LYS+ 38 - HA GLU- 100 5.34 +/- 1.38 5.404% * 0.0210% (0.06 0.02 0.02) = 0.001% QB LYS+ 33 - HA LYS+ 38 8.19 +/- 0.36 0.198% * 0.1427% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 11.70 +/- 0.23 0.022% * 0.3284% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 13.63 +/- 0.46 0.009% * 0.0866% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.50 +/- 0.29 0.003% * 0.2105% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 15.47 +/- 0.45 0.004% * 0.1071% (0.31 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 11.19 +/- 0.68 0.029% * 0.0086% (0.02 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.47 +/- 0.37 0.045% * 0.0052% (0.02 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 16.54 +/- 0.59 0.003% * 0.0773% (0.22 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 13.62 +/- 0.62 0.009% * 0.0198% (0.06 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 14.25 +/- 0.47 0.007% * 0.0127% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 23.56 +/- 0.38 0.000% * 0.1965% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.75 +/- 0.22 0.008% * 0.0065% (0.02 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.57 +/- 0.38 0.000% * 0.3350% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 26.04 +/- 0.53 0.000% * 0.2899% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 25.98 +/- 0.48 0.000% * 0.1690% (0.49 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 27.69 +/- 0.29 0.000% * 0.2245% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 18.57 +/- 0.76 0.001% * 0.0047% (0.01 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 32.71 +/- 0.43 0.000% * 0.0965% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 23.15 +/- 0.45 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 25.37 +/- 0.67 0.000% * 0.0175% (0.05 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 26.16 +/- 0.31 0.000% * 0.0202% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 24.13 +/- 0.85 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 28.03 +/- 0.31 0.000% * 0.0136% (0.04 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 32.94 +/- 0.33 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 209.3: * O T HG2 LYS+ 38 - HA LYS+ 38 2.51 +/- 0.23 92.224% * 98.2459% (1.00 6.63 209.30) = 99.994% kept T HG2 LYS+ 99 - HA LYS+ 38 5.57 +/- 0.66 1.329% * 0.2906% (0.98 0.02 0.02) = 0.004% T HG2 LYS+ 99 - HA GLU- 100 4.38 +/- 0.37 4.358% * 0.0176% (0.06 0.02 40.29) = 0.001% T HG2 LYS+ 38 - HA GLU- 100 5.24 +/- 0.92 1.983% * 0.0179% (0.06 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 38 10.21 +/- 0.34 0.023% * 0.2153% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.44 +/- 0.48 0.020% * 0.0457% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 17.74 +/- 0.37 0.001% * 0.2476% (0.84 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 11.48 +/- 0.76 0.014% * 0.0130% (0.04 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 9.25 +/- 0.53 0.041% * 0.0028% (0.01 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 19.15 +/- 0.49 0.001% * 0.1329% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 19.19 +/- 0.27 0.001% * 0.1329% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 18.28 +/- 0.37 0.001% * 0.1011% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 20.80 +/- 0.35 0.000% * 0.1678% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 18.59 +/- 1.09 0.001% * 0.0660% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 15.84 +/- 0.59 0.002% * 0.0150% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.72 +/- 0.79 0.000% * 0.2374% (0.80 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 18.84 +/- 0.41 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 19.50 +/- 0.60 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.54 +/- 0.54 0.001% * 0.0061% (0.02 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 21.04 +/- 0.50 0.000% * 0.0101% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 18.20 +/- 1.01 0.001% * 0.0040% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 26.03 +/- 0.94 0.000% * 0.0143% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 0.999, support = 6.34, residual support = 209.2: * O T HG3 LYS+ 38 - HA LYS+ 38 3.24 +/- 0.41 71.417% * 98.1511% (1.00 6.35 209.30) = 99.948% kept QB ALA 34 - HA LYS+ 38 4.59 +/- 0.15 10.218% * 0.2477% (0.80 0.02 0.02) = 0.036% QG2 THR 39 - HA LYS+ 38 5.78 +/- 0.25 2.752% * 0.2774% (0.90 0.02 15.40) = 0.011% T HG3 LYS+ 99 - HA LYS+ 38 6.51 +/- 0.74 1.341% * 0.1161% (0.38 0.02 0.02) = 0.002% T HG3 LYS+ 38 - HA GLU- 100 5.90 +/- 1.52 4.547% * 0.0187% (0.06 0.02 0.02) = 0.001% T HG3 LYS+ 99 - HA GLU- 100 5.00 +/- 0.64 7.932% * 0.0070% (0.02 0.02 40.29) = 0.001% QB ALA 34 - HA GLU- 100 6.43 +/- 0.51 1.335% * 0.0150% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 38 10.35 +/- 0.93 0.090% * 0.0955% (0.31 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 8.11 +/- 0.50 0.327% * 0.0168% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 14.79 +/- 0.64 0.010% * 0.1751% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.81 +/- 0.29 0.001% * 0.2926% (0.95 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 21.78 +/- 0.33 0.001% * 0.2774% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.67 +/- 0.38 0.002% * 0.1387% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 20.19 +/- 0.58 0.001% * 0.1055% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 13.28 +/- 0.74 0.017% * 0.0058% (0.02 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 17.34 +/- 0.54 0.003% * 0.0106% (0.03 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 20.41 +/- 0.38 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 20.71 +/- 0.22 0.001% * 0.0177% (0.06 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 20.97 +/- 0.64 0.001% * 0.0084% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 21.12 +/- 0.83 0.001% * 0.0064% (0.02 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 209.3: * T QD LYS+ 38 - HA LYS+ 38 3.70 +/- 0.07 69.270% * 97.9439% (1.00 5.75 209.30) = 99.990% kept T QD LYS+ 38 - HA GLU- 100 4.72 +/- 1.28 29.703% * 0.0206% (0.06 0.02 0.02) = 0.009% QD LYS+ 102 - HA LYS+ 38 11.34 +/- 0.82 0.087% * 0.2730% (0.80 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.75 +/- 0.48 0.906% * 0.0165% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 18.60 +/- 1.07 0.005% * 0.3057% (0.90 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 19.36 +/- 0.57 0.003% * 0.3290% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 20.50 +/- 0.50 0.002% * 0.3147% (0.92 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.06 +/- 0.30 0.003% * 0.1163% (0.34 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 22.82 +/- 0.67 0.001% * 0.1930% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 17.19 +/- 1.04 0.008% * 0.0185% (0.05 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 25.76 +/- 0.23 0.001% * 0.2068% (0.61 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 19.26 +/- 0.73 0.004% * 0.0199% (0.06 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 24.65 +/- 0.46 0.001% * 0.0759% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.22 +/- 0.84 0.000% * 0.1052% (0.31 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 22.12 +/- 0.45 0.002% * 0.0190% (0.06 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 21.92 +/- 0.57 0.002% * 0.0117% (0.03 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 20.74 +/- 0.36 0.002% * 0.0070% (0.02 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.54 +/- 0.29 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 24.10 +/- 0.40 0.001% * 0.0046% (0.01 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.55 +/- 0.94 0.000% * 0.0064% (0.02 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HA LYS+ 38 - HB2 LYS+ 38 2.64 +/- 0.29 93.475% * 99.5673% (1.00 5.62 209.30) = 99.994% kept T HA GLU- 100 - HB2 LYS+ 38 4.80 +/- 1.26 6.524% * 0.0789% (0.22 0.02 0.02) = 0.006% HA VAL 24 - HB2 LYS+ 38 20.70 +/- 0.41 0.000% * 0.2291% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 21.69 +/- 0.64 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 29.68 +/- 0.29 0.000% * 0.0546% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 209.3: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.996% * 97.4574% (1.00 5.00 209.30) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.90 +/- 0.46 0.003% * 0.1603% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.09 +/- 0.23 0.000% * 0.3688% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 14.75 +/- 0.92 0.000% * 0.0972% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 17.63 +/- 0.70 0.000% * 0.2364% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 16.40 +/- 0.75 0.000% * 0.1203% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 16.57 +/- 0.68 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 28.11 +/- 0.51 0.000% * 0.3762% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 25.73 +/- 0.49 0.000% * 0.2207% (0.57 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 28.12 +/- 0.54 0.000% * 0.3256% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 28.76 +/- 0.33 0.000% * 0.2522% (0.65 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 27.96 +/- 0.73 0.000% * 0.1898% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 34.54 +/- 0.47 0.000% * 0.1084% (0.28 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.73 +/- 0.18 98.187% * 98.0735% (1.00 5.62 209.30) = 99.994% kept T HG2 LYS+ 99 - HB2 LYS+ 38 5.74 +/- 0.84 1.785% * 0.3419% (0.98 0.02 0.02) = 0.006% HB2 LEU 31 - HB2 LYS+ 38 12.70 +/- 0.38 0.010% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 12.31 +/- 0.73 0.013% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 19.32 +/- 0.69 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 17.98 +/- 1.15 0.002% * 0.0777% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 20.29 +/- 0.42 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 20.15 +/- 0.49 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 21.07 +/- 0.43 0.000% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 23.27 +/- 0.43 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 29.18 +/- 1.02 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.78 +/- 0.34 97.450% * 97.9784% (1.00 5.41 209.30) = 99.993% kept QG2 THR 39 - HB2 LYS+ 38 6.20 +/- 0.31 0.921% * 0.3249% (0.90 0.02 15.40) = 0.003% QB ALA 34 - HB2 LYS+ 38 6.56 +/- 0.17 0.682% * 0.2901% (0.80 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HB2 LYS+ 38 6.59 +/- 0.93 0.924% * 0.1360% (0.38 0.02 0.02) = 0.001% HG LEU 71 - HB2 LYS+ 38 11.98 +/- 1.06 0.019% * 0.1118% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 16.62 +/- 0.64 0.002% * 0.2051% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 22.15 +/- 0.36 0.000% * 0.3427% (0.95 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 23.30 +/- 0.60 0.000% * 0.3249% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.69 +/- 0.38 0.001% * 0.1624% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 22.32 +/- 0.68 0.000% * 0.1236% (0.34 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HA LYS+ 38 - HB3 LYS+ 38 2.84 +/- 0.26 94.583% * 99.5673% (1.00 5.62 209.30) = 99.995% kept T HA GLU- 100 - HB3 LYS+ 38 5.34 +/- 1.38 5.416% * 0.0789% (0.22 0.02 0.02) = 0.005% HA VAL 24 - HB3 LYS+ 38 20.86 +/- 0.35 0.001% * 0.2291% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 22.00 +/- 0.66 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 29.70 +/- 0.36 0.000% * 0.0546% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 209.3: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.0563% (1.00 5.00 209.30) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.83 +/- 0.26 0.001% * 0.0784% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 17.65 +/- 0.72 0.000% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 16.12 +/- 0.27 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.17 +/- 1.02 0.000% * 0.0988% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.37 +/- 0.49 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 28.92 +/- 1.07 0.000% * 0.2085% (0.53 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.95 +/- 0.13 97.632% * 98.0735% (1.00 5.62 209.30) = 99.992% kept T HG2 LYS+ 99 - HB3 LYS+ 38 5.99 +/- 0.95 2.330% * 0.3419% (0.98 0.02 0.02) = 0.008% HB2 LEU 31 - HB3 LYS+ 38 12.87 +/- 0.35 0.014% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.62 +/- 0.65 0.017% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 19.68 +/- 0.68 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 17.92 +/- 1.12 0.002% * 0.0777% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 20.30 +/- 0.54 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.26 +/- 0.41 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 21.26 +/- 0.38 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.47 +/- 0.44 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 29.45 +/- 0.95 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.59 +/- 0.27 98.300% * 97.9784% (1.00 5.41 209.30) = 99.995% kept QG2 THR 39 - HB3 LYS+ 38 5.97 +/- 0.25 0.725% * 0.3249% (0.90 0.02 15.40) = 0.002% QB ALA 34 - HB3 LYS+ 38 6.62 +/- 0.14 0.430% * 0.2901% (0.80 0.02 0.02) = 0.001% T HG3 LYS+ 99 - HB3 LYS+ 38 6.95 +/- 0.94 0.528% * 0.1360% (0.38 0.02 0.02) = 0.001% HG LEU 71 - HB3 LYS+ 38 11.81 +/- 1.13 0.015% * 0.1118% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 16.48 +/- 0.69 0.002% * 0.2051% (0.57 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 22.23 +/- 0.44 0.000% * 0.3427% (0.95 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 23.56 +/- 0.58 0.000% * 0.3249% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.74 +/- 0.37 0.000% * 0.1624% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 22.39 +/- 0.64 0.000% * 0.1236% (0.34 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.3: * O T QD LYS+ 38 - HB3 LYS+ 38 2.44 +/- 0.24 99.990% * 97.6267% (1.00 4.63 209.30) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 12.12 +/- 1.42 0.008% * 0.3375% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 19.10 +/- 1.14 0.001% * 0.3780% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 21.03 +/- 0.56 0.000% * 0.3891% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 22.08 +/- 0.71 0.000% * 0.4068% (0.97 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 22.71 +/- 0.81 0.000% * 0.2386% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 22.30 +/- 0.35 0.000% * 0.1438% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 27.77 +/- 0.40 0.000% * 0.2556% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 26.94 +/- 0.62 0.000% * 0.0938% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.79 +/- 1.02 0.000% * 0.1301% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 209.3: * O T HA LYS+ 38 - HG2 LYS+ 38 2.51 +/- 0.23 92.317% * 99.4517% (1.00 6.63 209.30) = 99.997% kept T HA GLU- 100 - HG2 LYS+ 38 5.24 +/- 0.92 1.986% * 0.0668% (0.22 0.02 0.02) = 0.001% T HA LYS+ 38 - HG2 LYS+ 99 5.57 +/- 0.66 1.331% * 0.0818% (0.27 0.02 0.02) = 0.001% T HA GLU- 100 - HG2 LYS+ 99 4.38 +/- 0.37 4.365% * 0.0182% (0.06 0.02 40.29) = 0.001% HA VAL 24 - HG2 LYS+ 38 19.40 +/- 0.41 0.000% * 0.1941% (0.65 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 20.20 +/- 0.67 0.000% * 0.0529% (0.18 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 20.55 +/- 0.64 0.000% * 0.0594% (0.20 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 20.10 +/- 0.44 0.000% * 0.0162% (0.05 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 30.76 +/- 0.27 0.000% * 0.0463% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 25.54 +/- 0.33 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.73 +/- 0.18 98.151% * 98.8388% (1.00 5.62 209.30) = 99.998% kept T HB2 LYS+ 38 - HG2 LYS+ 99 5.74 +/- 0.84 1.785% * 0.0958% (0.27 0.02 0.02) = 0.002% HB VAL 70 - HG2 LYS+ 99 9.89 +/- 0.42 0.046% * 0.0190% (0.05 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.01 +/- 0.55 0.003% * 0.2553% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 14.79 +/- 0.25 0.004% * 0.1199% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 14.34 +/- 0.21 0.005% * 0.0696% (0.20 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 18.93 +/- 1.15 0.001% * 0.0877% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 20.67 +/- 0.45 0.001% * 0.1199% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 19.24 +/- 0.86 0.001% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 17.64 +/- 0.81 0.001% * 0.0327% (0.09 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 17.22 +/- 0.93 0.002% * 0.0239% (0.07 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 28.41 +/- 0.93 0.000% * 0.1849% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 24.70 +/- 0.65 0.000% * 0.0504% (0.14 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 23.11 +/- 0.88 0.000% * 0.0327% (0.09 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.3: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.95 +/- 0.13 97.363% * 97.0414% (1.00 5.62 209.30) = 99.997% kept T HB3 LYS+ 38 - HG2 LYS+ 99 5.99 +/- 0.95 2.324% * 0.0941% (0.27 0.02 0.02) = 0.002% QB LYS+ 33 - HG2 LYS+ 38 8.95 +/- 0.31 0.132% * 0.1419% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.24 +/- 0.32 0.012% * 0.3265% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.23 +/- 0.32 0.058% * 0.0235% (0.07 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 11.60 +/- 0.71 0.030% * 0.0387% (0.11 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.91 +/- 0.16 0.039% * 0.0290% (0.08 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 13.84 +/- 0.68 0.010% * 0.0890% (0.26 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 13.09 +/- 0.22 0.013% * 0.0570% (0.17 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.34 +/- 0.58 0.005% * 0.0861% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 18.33 +/- 0.31 0.002% * 0.2093% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 17.78 +/- 0.46 0.002% * 0.1065% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 14.84 +/- 0.71 0.007% * 0.0209% (0.06 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 18.36 +/- 0.62 0.002% * 0.0768% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 24.87 +/- 0.53 0.000% * 0.1954% (0.57 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 28.20 +/- 0.45 0.000% * 0.2883% (0.84 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 29.03 +/- 0.37 0.000% * 0.3331% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 23.56 +/- 0.29 0.000% * 0.0908% (0.26 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 24.33 +/- 0.60 0.000% * 0.0786% (0.23 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 27.84 +/- 0.70 0.000% * 0.1680% (0.49 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 30.14 +/- 0.26 0.000% * 0.2233% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 23.86 +/- 0.28 0.000% * 0.0533% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 24.54 +/- 0.34 0.000% * 0.0608% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 24.02 +/- 0.55 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 35.06 +/- 0.46 0.000% * 0.0960% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 30.75 +/- 0.31 0.000% * 0.0262% (0.08 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.914, support = 6.45, residual support = 206.0: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.947% * 88.6476% (1.00 6.43 209.30) = 90.462% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.947% * 9.3464% (0.10 6.62 174.50) = 9.538% kept QB ALA 34 - HG2 LYS+ 38 6.29 +/- 0.25 0.024% * 0.2209% (0.80 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.32 +/- 0.27 0.010% * 0.2474% (0.90 0.02 15.40) = 0.000% QG2 THR 39 - HG2 LYS+ 99 6.06 +/- 0.47 0.033% * 0.0674% (0.24 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 99 6.42 +/- 0.54 0.024% * 0.0602% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 7.85 +/- 1.03 0.009% * 0.0752% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 8.42 +/- 0.65 0.005% * 0.1035% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 12.12 +/- 1.00 0.001% * 0.0852% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 11.90 +/- 1.02 0.001% * 0.0232% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 16.61 +/- 0.72 0.000% * 0.1562% (0.57 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 15.91 +/- 0.57 0.000% * 0.0426% (0.15 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.84 +/- 0.27 0.000% * 0.2610% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.58 +/- 0.24 0.000% * 0.0711% (0.26 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.59 +/- 0.39 0.000% * 0.1237% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 23.55 +/- 0.47 0.000% * 0.2474% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 19.57 +/- 0.23 0.000% * 0.0674% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 22.30 +/- 0.64 0.000% * 0.0941% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 19.80 +/- 0.94 0.000% * 0.0256% (0.09 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 21.59 +/- 0.67 0.000% * 0.0337% (0.12 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 209.3: * O T QD LYS+ 38 - HG2 LYS+ 38 2.36 +/- 0.12 99.689% * 97.4779% (1.00 5.75 209.30) = 100.000% kept T QD LYS+ 38 - HG2 LYS+ 99 6.71 +/- 0.62 0.254% * 0.0924% (0.27 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 8.75 +/- 0.66 0.046% * 0.0740% (0.22 0.02 0.92) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 12.16 +/- 0.89 0.006% * 0.2715% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 13.53 +/- 1.14 0.003% * 0.0829% (0.24 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 20.79 +/- 0.72 0.000% * 0.3272% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 20.84 +/- 1.09 0.000% * 0.3041% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 22.40 +/- 0.55 0.000% * 0.3130% (0.92 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 19.01 +/- 0.43 0.000% * 0.0853% (0.25 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 17.82 +/- 0.64 0.001% * 0.0523% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 20.22 +/- 0.58 0.000% * 0.0892% (0.26 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 22.21 +/- 0.38 0.000% * 0.1157% (0.34 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 24.91 +/- 0.69 0.000% * 0.1920% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 19.46 +/- 0.41 0.000% * 0.0315% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 28.11 +/- 0.30 0.000% * 0.2057% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 23.60 +/- 0.20 0.000% * 0.0561% (0.17 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 26.83 +/- 0.58 0.000% * 0.0755% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 22.97 +/- 0.24 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 25.30 +/- 0.87 0.000% * 0.0285% (0.08 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 31.55 +/- 0.90 0.000% * 0.1047% (0.31 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.35, residual support = 209.3: * O T HA LYS+ 38 - HG3 LYS+ 38 3.24 +/- 0.41 83.748% * 99.5440% (1.00 6.35 209.30) = 99.994% kept T HA GLU- 100 - HG3 LYS+ 38 5.90 +/- 1.52 5.084% * 0.0698% (0.22 0.02 0.02) = 0.004% T HA GLU- 100 - HG3 LYS+ 99 5.00 +/- 0.64 9.554% * 0.0073% (0.02 0.02 40.29) = 0.001% T HA LYS+ 38 - HG3 LYS+ 99 6.51 +/- 0.74 1.608% * 0.0327% (0.10 0.02 0.02) = 0.001% HA VAL 24 - HG3 LYS+ 38 20.35 +/- 0.53 0.002% * 0.2029% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 21.62 +/- 0.83 0.001% * 0.0621% (0.20 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.56 +/- 0.97 0.002% * 0.0212% (0.07 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 20.26 +/- 0.55 0.002% * 0.0065% (0.02 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 31.22 +/- 0.49 0.000% * 0.0484% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 25.25 +/- 0.86 0.000% * 0.0051% (0.02 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.78 +/- 0.34 98.953% * 98.9989% (1.00 5.41 209.30) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 6.59 +/- 0.93 0.941% * 0.0382% (0.10 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 16.69 +/- 0.79 0.003% * 0.2658% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 9.94 +/- 1.18 0.085% * 0.0076% (0.02 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 15.41 +/- 0.51 0.004% * 0.1249% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 14.56 +/- 0.27 0.006% * 0.0724% (0.20 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 19.11 +/- 1.22 0.001% * 0.0913% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 21.48 +/- 0.67 0.001% * 0.1249% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 19.90 +/- 1.20 0.001% * 0.0277% (0.08 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 17.45 +/- 1.60 0.002% * 0.0095% (0.03 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 18.31 +/- 1.04 0.002% * 0.0130% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 29.38 +/- 1.13 0.000% * 0.1926% (0.53 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 24.41 +/- 0.68 0.000% * 0.0201% (0.05 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 23.64 +/- 1.14 0.000% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.88, 1.26, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.3: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.59 +/- 0.27 99.301% * 97.3689% (1.00 5.41 209.30) = 100.000% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.95 +/- 0.94 0.535% * 0.0376% (0.10 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 38 9.36 +/- 0.48 0.052% * 0.1480% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 14.02 +/- 0.42 0.005% * 0.3406% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 9.77 +/- 0.64 0.042% * 0.0094% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.34 +/- 0.32 0.030% * 0.0116% (0.03 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.60 +/- 0.31 0.009% * 0.0228% (0.06 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 16.11 +/- 1.10 0.002% * 0.0898% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 12.26 +/- 1.10 0.013% * 0.0154% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 18.99 +/- 0.91 0.001% * 0.2184% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 14.34 +/- 1.04 0.005% * 0.0355% (0.10 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 18.30 +/- 0.90 0.001% * 0.1111% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 18.17 +/- 0.66 0.001% * 0.0802% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 14.94 +/- 1.20 0.003% * 0.0084% (0.02 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 25.79 +/- 0.67 0.000% * 0.2038% (0.57 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.62 +/- 0.67 0.000% * 0.3475% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 29.06 +/- 0.94 0.000% * 0.3007% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 28.81 +/- 0.85 0.000% * 0.1753% (0.49 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 30.47 +/- 0.49 0.000% * 0.2329% (0.65 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 23.19 +/- 0.72 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 24.12 +/- 0.73 0.000% * 0.0314% (0.09 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 24.22 +/- 0.88 0.000% * 0.0243% (0.07 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 23.91 +/- 0.45 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 23.71 +/- 0.55 0.000% * 0.0183% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 35.70 +/- 0.59 0.000% * 0.1001% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 30.54 +/- 0.87 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.914, support = 6.45, residual support = 206.0: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.990% * 88.9345% (1.00 6.43 209.30) = 90.462% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.990% * 9.3767% (0.10 6.62 174.50) = 9.538% kept T HG2 LYS+ 99 - HG3 LYS+ 38 7.85 +/- 1.03 0.009% * 0.2713% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.42 +/- 0.65 0.005% * 0.0289% (0.10 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.15 +/- 0.54 0.000% * 0.2010% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.59 +/- 0.54 0.004% * 0.0045% (0.02 0.02 15.84) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.45 +/- 0.79 0.000% * 0.0427% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 19.89 +/- 0.74 0.000% * 0.2312% (0.84 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.77 +/- 0.94 0.000% * 0.0210% (0.08 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 16.22 +/- 0.37 0.000% * 0.0241% (0.09 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 21.62 +/- 0.57 0.000% * 0.1241% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 21.99 +/- 0.67 0.000% * 0.1241% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 19.86 +/- 1.14 0.000% * 0.0616% (0.22 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.32 +/- 0.45 0.000% * 0.0944% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.35 +/- 0.66 0.000% * 0.1567% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 15.86 +/- 1.08 0.000% * 0.0129% (0.05 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 14.31 +/- 1.17 0.000% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.45 +/- 0.78 0.000% * 0.0099% (0.04 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 18.37 +/- 0.47 0.000% * 0.0129% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.74 +/- 1.17 0.000% * 0.2216% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.69 +/- 0.73 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.54 +/- 0.78 0.000% * 0.0231% (0.08 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 209.3: * O T QD LYS+ 38 - HG3 LYS+ 38 2.40 +/- 0.09 99.772% * 97.7194% (1.00 5.42 209.30) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 7.47 +/- 0.74 0.130% * 0.0376% (0.10 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.38 +/- 1.12 0.083% * 0.0301% (0.08 0.02 0.92) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 12.70 +/- 1.47 0.006% * 0.2888% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 12.88 +/- 1.27 0.005% * 0.0338% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 21.13 +/- 1.19 0.000% * 0.3235% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 21.82 +/- 0.80 0.000% * 0.3481% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 22.47 +/- 0.58 0.000% * 0.3330% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 17.21 +/- 0.85 0.001% * 0.0213% (0.06 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 24.95 +/- 0.82 0.000% * 0.2042% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 22.97 +/- 0.51 0.000% * 0.1230% (0.34 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 19.00 +/- 1.12 0.000% * 0.0347% (0.10 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 20.40 +/- 0.71 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 28.82 +/- 0.56 0.000% * 0.2188% (0.61 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 19.49 +/- 0.90 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 27.68 +/- 0.68 0.000% * 0.0803% (0.22 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 23.35 +/- 0.67 0.000% * 0.0228% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 32.21 +/- 1.07 0.000% * 0.1113% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 22.78 +/- 0.66 0.000% * 0.0084% (0.02 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 24.73 +/- 0.86 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 209.2: * T HA LYS+ 38 - QD LYS+ 38 3.70 +/- 0.07 69.847% * 99.2120% (1.00 5.75 209.30) = 99.967% kept T HA GLU- 100 - QD LYS+ 38 4.72 +/- 1.28 29.854% * 0.0769% (0.22 0.02 0.02) = 0.033% HA VAL 24 - HD2 LYS+ 74 11.16 +/- 0.64 0.097% * 0.0490% (0.14 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 11.34 +/- 0.44 0.088% * 0.0097% (0.03 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 19.21 +/- 0.41 0.004% * 0.2234% (0.65 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 13.01 +/- 0.62 0.039% * 0.0150% (0.04 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 LYS+ 74 13.58 +/- 0.69 0.030% * 0.0117% (0.03 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.06 +/- 0.30 0.003% * 0.0757% (0.22 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 19.90 +/- 0.62 0.003% * 0.0683% (0.20 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 20.50 +/- 0.50 0.002% * 0.0631% (0.18 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.94 +/- 0.46 0.025% * 0.0040% (0.01 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 22.21 +/- 0.69 0.002% * 0.0408% (0.12 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 20.74 +/- 0.36 0.002% * 0.0169% (0.05 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 22.12 +/- 0.45 0.002% * 0.0140% (0.04 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 28.44 +/- 0.33 0.000% * 0.0533% (0.15 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 24.93 +/- 0.61 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 26.39 +/- 1.07 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.22 +/- 0.84 0.000% * 0.0260% (0.08 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 23.35 +/- 1.03 0.001% * 0.0051% (0.01 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.55 +/- 0.94 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.3: * O HB2 LYS+ 38 - QD LYS+ 38 2.60 +/- 0.41 96.315% * 98.3042% (1.00 4.63 209.30) = 99.999% kept QG GLN 17 - QD LYS+ 65 5.91 +/- 1.71 3.582% * 0.0193% (0.05 0.02 0.02) = 0.001% HG3 GLU- 29 - QD LYS+ 38 16.31 +/- 0.67 0.003% * 0.3082% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.21 +/- 0.63 0.004% * 0.1448% (0.34 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.30 +/- 0.41 0.037% * 0.0153% (0.04 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 13.62 +/- 0.35 0.007% * 0.0840% (0.20 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 74 11.36 +/- 0.65 0.021% * 0.0232% (0.05 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 15.85 +/- 0.86 0.003% * 0.0676% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 15.44 +/- 0.32 0.003% * 0.0490% (0.12 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 18.07 +/- 1.03 0.001% * 0.1058% (0.25 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 14.81 +/- 0.47 0.004% * 0.0317% (0.07 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 13.76 +/- 0.64 0.006% * 0.0184% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 14.04 +/- 1.14 0.007% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 15.24 +/- 0.64 0.003% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.44 +/- 0.55 0.001% * 0.1448% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 21.22 +/- 0.54 0.000% * 0.0775% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 22.21 +/- 0.32 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 26.41 +/- 1.05 0.000% * 0.2233% (0.53 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 21.91 +/- 1.36 0.000% * 0.0563% (0.13 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 19.79 +/- 0.77 0.001% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.90 +/- 0.93 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 26.13 +/- 0.40 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 21.93 +/- 0.79 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 23.06 +/- 0.84 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 30.54 +/- 0.95 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.16 +/- 1.13 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 31.12 +/- 1.01 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 31.81 +/- 1.14 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.3: * O T HB3 LYS+ 38 - QD LYS+ 38 2.44 +/- 0.24 99.669% * 95.8167% (1.00 4.63 209.30) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.70 +/- 0.72 0.028% * 0.1701% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 9.21 +/- 0.34 0.040% * 0.0758% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 9.53 +/- 0.54 0.034% * 0.0489% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 8.97 +/- 0.47 0.046% * 0.0300% (0.07 0.02 2.31) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 10.72 +/- 0.35 0.016% * 0.0858% (0.21 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 8.24 +/- 0.71 0.081% * 0.0168% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 13.74 +/- 0.42 0.003% * 0.3913% (0.95 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 11.69 +/- 0.65 0.010% * 0.0875% (0.21 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 13.96 +/- 0.99 0.004% * 0.1032% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 12.37 +/- 0.55 0.007% * 0.0514% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.77 +/- 0.58 0.001% * 0.2509% (0.61 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.06 +/- 0.80 0.014% * 0.0189% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 12.56 +/- 1.06 0.007% * 0.0260% (0.06 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.64 +/- 0.49 0.002% * 0.0729% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 14.01 +/- 0.31 0.003% * 0.0550% (0.13 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 16.21 +/- 0.54 0.001% * 0.1277% (0.31 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.27 +/- 0.36 0.003% * 0.0373% (0.09 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 16.77 +/- 0.84 0.001% * 0.0921% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 13.80 +/- 0.62 0.004% * 0.0252% (0.06 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 15.86 +/- 0.71 0.002% * 0.0587% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 15.30 +/- 0.28 0.002% * 0.0442% (0.11 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 17.34 +/- 0.70 0.001% * 0.0715% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 13.65 +/- 1.13 0.004% * 0.0152% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 15.18 +/- 0.55 0.002% * 0.0280% (0.07 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 16.21 +/- 0.86 0.001% * 0.0311% (0.08 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.28 +/- 0.49 0.002% * 0.0201% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 23.62 +/- 0.49 0.000% * 0.2342% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 16.61 +/- 0.36 0.001% * 0.0233% (0.06 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.88 +/- 0.40 0.000% * 0.3992% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 18.77 +/- 0.26 0.001% * 0.0458% (0.11 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.58 +/- 0.82 0.003% * 0.0096% (0.02 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 26.47 +/- 0.53 0.000% * 0.3455% (0.84 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 20.34 +/- 0.44 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 21.03 +/- 0.56 0.000% * 0.0756% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 17.48 +/- 0.36 0.001% * 0.0210% (0.05 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 17.79 +/- 0.38 0.001% * 0.0226% (0.05 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 22.30 +/- 0.35 0.000% * 0.0907% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 25.88 +/- 0.66 0.000% * 0.2014% (0.49 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 27.68 +/- 0.41 0.000% * 0.2676% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 15.79 +/- 0.70 0.002% * 0.0087% (0.02 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 19.51 +/- 0.59 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 20.35 +/- 1.04 0.000% * 0.0176% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 23.94 +/- 0.43 0.000% * 0.0428% (0.10 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 18.67 +/- 0.99 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.38 +/- 0.35 0.000% * 0.0188% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 25.81 +/- 0.35 0.000% * 0.0368% (0.09 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 25.75 +/- 0.94 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 32.58 +/- 0.43 0.000% * 0.1150% (0.28 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.79 +/- 1.02 0.000% * 0.0311% (0.08 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 27.07 +/- 0.85 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 26.84 +/- 0.73 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.981, support = 5.64, residual support = 205.3: * O T HG2 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.12 73.833% * 91.3336% (1.00 5.75 209.30) = 98.097% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.90 +/- 0.09 21.986% * 5.9417% (0.06 6.21 313.63) = 1.900% HB3 ASP- 44 - HD2 LYS+ 74 4.64 +/- 0.87 3.554% * 0.0238% (0.07 0.02 5.97) = 0.001% T HG2 LYS+ 99 - QD LYS+ 38 6.71 +/- 0.62 0.171% * 0.3114% (0.98 0.02 0.02) = 0.001% QG2 THR 77 - HD2 LYS+ 74 5.85 +/- 0.42 0.350% * 0.0312% (0.10 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 8.63 +/- 0.82 0.037% * 0.0394% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 11.88 +/- 0.34 0.004% * 0.2307% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.61 +/- 0.29 0.032% * 0.0260% (0.08 0.02 1.25) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 11.43 +/- 0.88 0.007% * 0.0312% (0.10 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.27 +/- 0.53 0.004% * 0.0490% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 13.42 +/- 0.30 0.002% * 0.0582% (0.18 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 17.77 +/- 0.68 0.000% * 0.2654% (0.84 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 14.39 +/- 0.40 0.001% * 0.0506% (0.16 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.71 +/- 0.32 0.003% * 0.0198% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 16.25 +/- 0.51 0.001% * 0.0558% (0.18 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 12.64 +/- 0.43 0.003% * 0.0108% (0.03 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 17.39 +/- 0.95 0.000% * 0.0707% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.24 +/- 0.91 0.002% * 0.0200% (0.06 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 19.83 +/- 0.32 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.23 +/- 0.86 0.003% * 0.0107% (0.03 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 20.11 +/- 0.50 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.91 +/- 0.92 0.002% * 0.0129% (0.04 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.73 +/- 0.36 0.000% * 0.1084% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 21.72 +/- 0.41 0.000% * 0.1799% (0.57 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 19.46 +/- 0.41 0.000% * 0.0683% (0.21 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.01 +/- 0.43 0.000% * 0.0569% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.86 +/- 0.38 0.001% * 0.0260% (0.08 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 15.56 +/- 0.65 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.30 +/- 0.86 0.001% * 0.0082% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.51 +/- 0.83 0.000% * 0.2544% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 22.21 +/- 0.38 0.000% * 0.0697% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.24 +/- 0.46 0.000% * 0.0465% (0.15 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.40 +/- 0.55 0.000% * 0.0580% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 21.28 +/- 0.69 0.000% * 0.0421% (0.13 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.75 +/- 0.30 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.76 +/- 0.66 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.30 +/- 0.53 0.000% * 0.0090% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 22.40 +/- 0.56 0.000% * 0.0155% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.26 +/- 1.12 0.000% * 0.0135% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.30 +/- 0.87 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.51 +/- 0.68 0.000% * 0.0053% (0.02 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.53 +/- 1.09 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.54 +/- 1.03 0.000% * 0.0174% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.55 +/- 0.90 0.000% * 0.0239% (0.08 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.938, support = 5.43, residual support = 207.1: * O T HG3 LYS+ 38 - QD LYS+ 38 2.40 +/- 0.09 51.558% * 90.2173% (1.00 5.42 209.30) = 93.352% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.43 +/- 0.04 47.971% * 6.9038% (0.07 5.54 176.06) = 6.647% kept QG2 THR 39 - QD LYS+ 38 7.21 +/- 0.39 0.076% * 0.2986% (0.90 0.02 15.40) = 0.000% QB ALA 34 - QD LYS+ 38 7.08 +/- 0.23 0.081% * 0.2666% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.47 +/- 0.74 0.067% * 0.1250% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 7.40 +/- 0.90 0.136% * 0.0225% (0.07 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.99 +/- 0.50 0.040% * 0.0691% (0.21 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.06 +/- 0.52 0.020% * 0.0237% (0.07 0.02 2.31) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.10 +/- 0.27 0.009% * 0.0413% (0.12 0.02 5.43) = 0.000% HG LEU 71 - QD LYS+ 38 12.38 +/- 1.22 0.004% * 0.1028% (0.31 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 10.93 +/- 0.52 0.006% * 0.0575% (0.17 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.44 +/- 0.18 0.004% * 0.0655% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 11.07 +/- 0.65 0.006% * 0.0327% (0.10 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.24 +/- 0.19 0.003% * 0.0585% (0.18 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 12.28 +/- 0.53 0.003% * 0.0546% (0.16 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.82 +/- 0.78 0.004% * 0.0344% (0.10 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 16.49 +/- 0.90 0.001% * 0.1885% (0.57 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.64 +/- 0.40 0.001% * 0.0655% (0.20 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.49 +/- 0.49 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 13.22 +/- 1.28 0.002% * 0.0225% (0.07 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.34 +/- 0.82 0.002% * 0.0188% (0.06 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 21.28 +/- 0.29 0.000% * 0.3150% (0.95 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 14.05 +/- 1.18 0.002% * 0.0208% (0.06 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 21.83 +/- 0.53 0.000% * 0.2986% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 20.01 +/- 0.53 0.000% * 0.1493% (0.45 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 18.95 +/- 0.29 0.000% * 0.0546% (0.16 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.52 +/- 0.56 0.000% * 0.1136% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.00 +/- 1.12 0.000% * 0.0228% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.49 +/- 0.90 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 19.47 +/- 0.67 0.000% * 0.0273% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.97 +/- 0.51 0.000% * 0.0730% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 22.47 +/- 0.58 0.000% * 0.0608% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.14 +/- 1.15 0.000% * 0.0085% (0.03 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 21.78 +/- 0.75 0.000% * 0.0201% (0.06 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.84 +/- 0.67 0.000% * 0.0225% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 25.61 +/- 0.82 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 24.98 +/- 1.00 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.73 +/- 0.86 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 32.21 +/- 1.07 0.000% * 0.0251% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.70 +/- 1.01 0.000% * 0.0077% (0.02 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 33.9: * O T HB THR 39 - HA THR 39 3.02 +/- 0.11 93.924% * 95.5780% (1.00 3.00 33.93) = 99.959% kept HB3 SER 37 - HA THR 39 4.87 +/- 0.36 5.943% * 0.6149% (0.97 0.02 3.08) = 0.041% QB SER 13 - HA THR 39 13.52 +/- 2.43 0.021% * 0.6358% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.00 +/- 0.27 0.042% * 0.1589% (0.25 0.02 0.02) = 0.000% T HB THR 39 - HA ILE 103 12.55 +/- 0.31 0.019% * 0.2105% (0.33 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 13.15 +/- 0.24 0.014% * 0.2032% (0.32 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 12.73 +/- 0.31 0.017% * 0.1362% (0.21 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 14.47 +/- 0.56 0.008% * 0.2032% (0.32 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 18.31 +/- 0.54 0.002% * 0.4122% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 21.89 +/- 0.26 0.001% * 0.6149% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 15.62 +/- 0.54 0.005% * 0.0525% (0.08 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 20.10 +/- 0.80 0.001% * 0.1758% (0.28 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 21.62 +/- 2.04 0.001% * 0.2100% (0.33 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 24.70 +/- 0.79 0.000% * 0.5322% (0.84 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 23.33 +/- 0.56 0.000% * 0.0650% (0.10 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 29.10 +/- 0.78 0.000% * 0.1967% (0.31 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 4.27, 62.55 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 33.9: * O T QG2 THR 39 - HA THR 39 2.29 +/- 0.23 97.000% * 94.3820% (0.87 3.00 33.93) = 99.986% kept QB ALA 34 - HA THR 39 4.82 +/- 0.26 1.344% * 0.6059% (0.84 0.02 7.39) = 0.009% HG3 LYS+ 99 - HA THR 39 5.71 +/- 1.12 1.177% * 0.2474% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 38 - HA THR 39 6.65 +/- 0.17 0.199% * 0.7238% (1.00 0.02 15.40) = 0.002% HG LEU 71 - HA THR 39 8.28 +/- 1.16 0.076% * 0.2017% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 7.24 +/- 0.50 0.143% * 0.0817% (0.11 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 8.86 +/- 0.28 0.035% * 0.2002% (0.28 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 10.84 +/- 0.17 0.011% * 0.2079% (0.29 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 12.83 +/- 0.61 0.004% * 0.3816% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 13.91 +/- 0.93 0.002% * 0.2391% (0.33 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 13.90 +/- 0.24 0.002% * 0.2079% (0.29 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 15.42 +/- 0.18 0.001% * 0.2313% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.82 +/- 0.39 0.000% * 0.7000% (0.97 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 21.35 +/- 0.28 0.000% * 0.6292% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 14.96 +/- 0.30 0.002% * 0.0666% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 18.81 +/- 0.78 0.000% * 0.2239% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 17.34 +/- 0.57 0.001% * 0.1261% (0.17 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 20.25 +/- 0.50 0.000% * 0.3531% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.37 +/- 0.85 0.001% * 0.0740% (0.10 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 20.26 +/- 0.47 0.000% * 0.1167% (0.16 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 33.9: * O T HA THR 39 - HB THR 39 3.02 +/- 0.11 99.968% * 96.3467% (1.00 3.00 33.93) = 100.000% kept T HA ILE 103 - HB THR 39 12.55 +/- 0.31 0.020% * 0.4664% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.39 +/- 0.45 0.006% * 0.3379% (0.53 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 17.84 +/- 2.08 0.003% * 0.3126% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 21.46 +/- 0.41 0.001% * 0.4909% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 25.05 +/- 0.65 0.000% * 0.6366% (0.99 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 23.44 +/- 0.52 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 23.51 +/- 0.46 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.45 +/- 0.48 0.000% * 0.6296% (0.98 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.865, support = 2.8, residual support = 31.7: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.01 89.709% * 52.3503% (0.87 2.82 33.93) = 91.632% kept T QB ALA 34 - HB THR 39 3.37 +/- 0.56 9.401% * 45.6090% (0.84 2.55 7.39) = 8.366% kept HG LEU 71 - HB THR 39 5.57 +/- 1.15 0.769% * 0.1189% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 38 - HB THR 39 7.60 +/- 0.43 0.051% * 0.4268% (1.00 0.02 15.40) = 0.000% T HG3 LYS+ 99 - HB THR 39 8.02 +/- 1.21 0.059% * 0.1459% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HB THR 39 10.20 +/- 0.66 0.009% * 0.2250% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 18.12 +/- 0.52 0.000% * 0.4128% (0.97 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 18.10 +/- 0.67 0.000% * 0.2082% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 16.87 +/- 0.70 0.000% * 0.1320% (0.31 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 21.02 +/- 0.44 0.000% * 0.3710% (0.87 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 33.9: * O T HA THR 39 - QG2 THR 39 2.29 +/- 0.23 99.635% * 92.2518% (0.87 3.00 33.93) = 99.999% kept HA GLU- 79 - QG2 THR 23 7.05 +/- 0.54 0.157% * 0.3421% (0.48 0.02 0.02) = 0.001% HB THR 77 - QB ALA 91 7.73 +/- 0.28 0.085% * 0.1761% (0.25 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 8.85 +/- 0.32 0.040% * 0.1761% (0.25 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 10.84 +/- 0.17 0.012% * 0.4466% (0.63 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 9.24 +/- 0.23 0.028% * 0.1528% (0.22 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 10.14 +/- 0.31 0.015% * 0.2847% (0.40 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 13.14 +/- 0.33 0.004% * 0.3236% (0.46 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 12.07 +/- 0.51 0.006% * 0.2093% (0.30 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.76 +/- 0.41 0.004% * 0.2219% (0.31 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 14.48 +/- 1.56 0.003% * 0.2994% (0.42 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 14.08 +/- 0.26 0.002% * 0.2879% (0.41 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 13.90 +/- 0.24 0.002% * 0.2109% (0.30 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 14.10 +/- 0.44 0.002% * 0.2093% (0.30 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 14.21 +/- 0.44 0.002% * 0.1816% (0.26 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 17.50 +/- 0.31 0.001% * 0.4700% (0.66 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 19.17 +/- 0.52 0.000% * 0.3383% (0.48 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 18.70 +/- 0.39 0.000% * 0.2637% (0.37 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 22.00 +/- 0.50 0.000% * 0.6096% (0.86 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.39 +/- 0.47 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 20.72 +/- 0.42 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 20.25 +/- 0.50 0.000% * 0.3451% (0.49 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 20.26 +/- 0.47 0.000% * 0.2506% (0.35 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 21.35 +/- 0.28 0.000% * 0.2904% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 25.57 +/- 0.35 0.000% * 0.6028% (0.85 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 22.05 +/- 2.70 0.000% * 0.1680% (0.24 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 31.40 +/- 1.56 0.000% * 0.1414% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.82, residual support = 33.9: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.01 94.056% * 92.6851% (0.87 2.82 33.93) = 99.960% kept HB3 SER 37 - QG2 THR 39 4.03 +/- 0.55 5.193% * 0.6340% (0.84 0.02 3.08) = 0.038% HA ILE 89 - QB ALA 91 4.99 +/- 0.13 0.623% * 0.2994% (0.40 0.02 7.94) = 0.002% QB SER 13 - QG2 THR 39 9.31 +/- 1.91 0.032% * 0.6555% (0.87 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 23 8.95 +/- 0.57 0.020% * 0.3079% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 8.35 +/- 0.53 0.029% * 0.1638% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.12 +/- 0.29 0.035% * 0.0957% (0.13 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 11.71 +/- 0.44 0.004% * 0.2007% (0.26 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 11.48 +/- 0.46 0.004% * 0.0919% (0.12 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 15.08 +/- 0.52 0.001% * 0.4250% (0.56 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 14.70 +/- 0.25 0.001% * 0.2591% (0.34 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 16.99 +/- 2.10 0.001% * 0.3678% (0.49 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.99 +/- 0.46 0.001% * 0.3557% (0.47 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 18.53 +/- 0.39 0.000% * 0.6340% (0.84 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 18.10 +/- 0.67 0.000% * 0.3686% (0.49 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 18.04 +/- 0.49 0.000% * 0.3557% (0.47 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 20.70 +/- 0.76 0.000% * 0.5487% (0.72 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 17.80 +/- 0.78 0.000% * 0.1138% (0.15 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 21.02 +/- 0.44 0.000% * 0.3102% (0.41 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 22.83 +/- 0.51 0.000% * 0.2994% (0.40 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 24.02 +/- 1.23 0.000% * 0.3095% (0.41 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 23.49 +/- 0.52 0.000% * 0.2385% (0.31 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 19.79 +/- 0.20 0.000% * 0.0774% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.51 +/- 0.78 0.000% * 0.2028% (0.27 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 391 (1.26, 1.26, 21.81 ppm): 3 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.75) kept QB ALA 91 - QB ALA 91 (0.36) kept QG2 THR 23 - QG2 THR 23 (0.24) kept Peak 392 (4.40, 4.40, 56.43 ppm): 3 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.76) kept HA ASN 35 - HA ASN 35 (0.14) kept Peak 393 (1.94, 4.40, 56.43 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 106.5: * O T HB2 LEU 40 - HA LEU 40 2.71 +/- 0.24 94.591% * 97.4210% (1.00 5.35 106.50) = 99.992% kept HB3 GLU- 14 - HA GLU- 15 4.91 +/- 0.70 4.984% * 0.1435% (0.39 0.02 0.96) = 0.008% HB VAL 18 - HA GLU- 15 8.73 +/- 0.09 0.094% * 0.1005% (0.28 0.02 0.02) = 0.000% T HB2 LEU 40 - HA ASN 35 9.82 +/- 0.28 0.046% * 0.1367% (0.37 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 11.87 +/- 0.87 0.020% * 0.2948% (0.81 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 8.82 +/- 0.56 0.101% * 0.0562% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.50 +/- 0.21 0.018% * 0.2919% (0.80 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 8.74 +/- 0.50 0.115% * 0.0455% (0.12 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 12.72 +/- 1.46 0.012% * 0.0910% (0.25 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 15.95 +/- 1.39 0.003% * 0.1774% (0.49 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.76 +/- 0.17 0.004% * 0.1243% (0.34 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.01 +/- 0.24 0.004% * 0.1094% (0.30 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 17.98 +/- 0.37 0.001% * 0.2360% (0.65 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 17.20 +/- 1.64 0.002% * 0.0665% (0.18 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.45 +/- 0.79 0.003% * 0.0211% (0.06 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 19.02 +/- 0.22 0.001% * 0.0466% (0.13 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 22.57 +/- 1.95 0.000% * 0.1125% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 25.49 +/- 0.34 0.000% * 0.1788% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 27.42 +/- 0.35 0.000% * 0.2211% (0.61 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 23.28 +/- 3.04 0.000% * 0.0422% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 32.24 +/- 0.46 0.000% * 0.0829% (0.23 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.48, 4.40, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.869, support = 5.43, residual support = 106.5: * O T HB3 LEU 40 - HA LEU 40 2.76 +/- 0.32 57.651% * 71.4198% (1.00 5.47 106.50) = 79.040% kept O T HG LEU 40 - HA LEU 40 2.93 +/- 0.15 42.116% * 25.9253% (0.38 5.29 106.50) = 20.960% kept HG LEU 67 - HA LEU 40 9.33 +/- 1.25 0.052% * 0.1271% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 10.71 +/- 1.18 0.032% * 0.1028% (0.39 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 11.59 +/- 1.01 0.014% * 0.2112% (0.81 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ASN 35 9.91 +/- 0.49 0.026% * 0.0979% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.38 +/- 0.37 0.012% * 0.1111% (0.43 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 10.60 +/- 0.27 0.018% * 0.0587% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.57 +/- 0.95 0.022% * 0.0470% (0.18 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.28 +/- 0.34 0.021% * 0.0367% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 15.31 +/- 0.53 0.002% * 0.2411% (0.92 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 12.99 +/- 1.05 0.005% * 0.0793% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 12.72 +/- 1.75 0.008% * 0.0457% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 14.75 +/- 0.20 0.003% * 0.1374% (0.53 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.71 +/- 0.25 0.004% * 0.0726% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.65 +/- 0.13 0.006% * 0.0272% (0.10 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 19.31 +/- 1.03 0.000% * 0.2411% (0.92 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 17.17 +/- 0.59 0.001% * 0.0980% (0.38 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 19.60 +/- 0.52 0.000% * 0.1950% (0.75 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 16.40 +/- 1.28 0.001% * 0.0477% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 17.11 +/- 0.51 0.001% * 0.0581% (0.22 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 21.58 +/- 1.30 0.000% * 0.1950% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 17.61 +/- 0.27 0.001% * 0.0515% (0.20 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 19.71 +/- 0.67 0.000% * 0.0793% (0.30 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 21.43 +/- 0.59 0.000% * 0.0904% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 20.31 +/- 1.65 0.000% * 0.0370% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 19.74 +/- 1.64 0.000% * 0.0171% (0.07 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 26.05 +/- 1.04 0.000% * 0.0904% (0.35 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.76 +/- 0.52 0.000% * 0.0367% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 22.94 +/- 0.72 0.000% * 0.0218% (0.08 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.35, residual support = 106.5: * O T HA LEU 40 - HB2 LEU 40 2.71 +/- 0.24 96.953% * 97.7228% (1.00 5.35 106.50) = 99.997% kept HA LYS+ 99 - HB2 LEU 40 5.02 +/- 0.45 2.464% * 0.0912% (0.25 0.02 15.51) = 0.002% T HA GLU- 15 - HB2 LEU 40 11.87 +/- 0.87 0.021% * 0.3459% (0.95 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 40 9.82 +/- 0.28 0.048% * 0.1372% (0.38 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.49 +/- 0.11 0.032% * 0.1372% (0.38 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 8.74 +/- 0.50 0.120% * 0.0319% (0.09 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 8.82 +/- 0.56 0.107% * 0.0337% (0.09 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.97 +/- 0.42 0.174% * 0.0126% (0.03 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.74 +/- 0.75 0.008% * 0.1372% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 14.23 +/- 0.70 0.006% * 0.1924% (0.53 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 17.09 +/- 1.32 0.002% * 0.3459% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 11.59 +/- 0.59 0.018% * 0.0177% (0.05 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 19.55 +/- 0.61 0.001% * 0.3529% (0.97 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 13.13 +/- 0.73 0.008% * 0.0325% (0.09 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 11.44 +/- 0.61 0.022% * 0.0084% (0.02 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.07 +/- 0.65 0.004% * 0.0319% (0.09 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.15 +/- 0.48 0.001% * 0.1639% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 21.22 +/- 0.61 0.001% * 0.1503% (0.41 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 15.21 +/- 0.78 0.004% * 0.0126% (0.03 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.45 +/- 0.79 0.004% * 0.0126% (0.03 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 16.14 +/- 0.75 0.002% * 0.0139% (0.04 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 17.36 +/- 0.51 0.002% * 0.0151% (0.04 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.94, 1.94, 42.31 ppm): 2 diagonal assignments: * HB2 LEU 40 - HB2 LEU 40 (1.00) kept HB2 LEU 67 - HB2 LEU 67 (0.01) kept Peak 397 (1.48, 1.94, 42.31 ppm): 20 chemical-shift based assignments, quality = 0.956, support = 4.12, residual support = 105.8: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 78.594% * 66.2905% (1.00 4.12 106.50) = 93.413% kept O HG LEU 40 - HB2 LEU 40 2.47 +/- 0.25 11.589% * 28.5733% (0.38 4.73 106.50) = 5.937% kept O HG LEU 67 - HB2 LEU 67 2.54 +/- 0.26 9.710% * 3.7340% (0.04 5.17 60.48) = 0.650% HG LEU 67 - HB2 LEU 40 7.27 +/- 1.54 0.042% * 0.1568% (0.49 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 67 6.79 +/- 0.88 0.032% * 0.0297% (0.09 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 7.43 +/- 0.89 0.019% * 0.0111% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 11.55 +/- 1.96 0.002% * 0.0564% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 13.98 +/- 0.57 0.000% * 0.2974% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 8.72 +/- 0.79 0.006% * 0.0066% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.30 +/- 0.60 0.000% * 0.1695% (0.53 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.86 +/- 0.50 0.000% * 0.0896% (0.28 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 18.43 +/- 1.16 0.000% * 0.2974% (0.92 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 12.45 +/- 0.47 0.001% * 0.0274% (0.09 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 16.45 +/- 0.73 0.000% * 0.1209% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 15.62 +/- 0.89 0.000% * 0.0717% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.19 +/- 0.53 0.001% * 0.0156% (0.05 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.51 +/- 1.24 0.000% * 0.0274% (0.09 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 12.75 +/- 1.12 0.001% * 0.0111% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 11.88 +/- 1.40 0.001% * 0.0052% (0.02 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.47 +/- 0.37 0.000% * 0.0083% (0.03 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 106.5: * O T HA LEU 40 - HB3 LEU 40 2.76 +/- 0.32 96.390% * 97.7153% (1.00 5.47 106.50) = 99.997% kept HA LYS+ 99 - HB3 LEU 40 5.08 +/- 0.82 2.849% * 0.0891% (0.25 0.02 15.51) = 0.003% T HA GLU- 15 - HB3 LEU 40 11.59 +/- 1.01 0.029% * 0.3380% (0.95 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 115 6.83 +/- 0.26 0.520% * 0.0172% (0.05 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 40 9.91 +/- 0.49 0.049% * 0.1341% (0.38 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.70 +/- 0.13 0.033% * 0.1341% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 9.48 +/- 0.42 0.076% * 0.0405% (0.11 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.36 +/- 1.07 0.012% * 0.1341% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 14.25 +/- 0.67 0.007% * 0.1880% (0.53 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 16.92 +/- 1.35 0.003% * 0.3380% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 19.17 +/- 0.83 0.001% * 0.3448% (0.97 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 12.84 +/- 0.26 0.012% * 0.0188% (0.05 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.42 +/- 0.44 0.009% * 0.0221% (0.06 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.72 +/- 0.56 0.001% * 0.1602% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 20.83 +/- 0.56 0.001% * 0.1469% (0.41 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 17.17 +/- 0.59 0.002% * 0.0419% (0.12 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 15.60 +/- 0.71 0.004% * 0.0157% (0.04 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 19.71 +/- 0.67 0.001% * 0.0397% (0.11 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 18.35 +/- 0.44 0.001% * 0.0105% (0.03 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 26.24 +/- 1.15 0.000% * 0.0397% (0.11 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.76 +/- 0.52 0.000% * 0.0157% (0.04 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 26.13 +/- 0.61 0.000% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 106.5: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.954% * 98.5007% (1.00 4.12 106.50) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 6.79 +/- 0.88 0.042% * 0.0739% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.47 +/- 0.36 0.001% * 0.3833% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.99 +/- 0.90 0.000% * 0.1633% (0.34 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 15.41 +/- 1.37 0.000% * 0.2330% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 12.04 +/- 0.37 0.001% * 0.0450% (0.09 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 13.86 +/- 0.33 0.000% * 0.0341% (0.07 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.68 +/- 0.59 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 16.45 +/- 0.73 0.000% * 0.0562% (0.12 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 12.75 +/- 1.12 0.001% * 0.0087% (0.02 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 21.75 +/- 2.02 0.000% * 0.1478% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 26.87 +/- 0.66 0.000% * 0.2904% (0.61 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 23.76 +/- 1.07 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 30.72 +/- 2.58 0.000% * 0.0173% (0.04 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.8: * O T HB VAL 41 - HA VAL 41 2.60 +/- 0.25 99.697% * 95.5774% (0.69 4.00 71.76) = 99.999% kept QB LYS+ 33 - HA VAL 41 7.68 +/- 0.36 0.192% * 0.2147% (0.31 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.78 +/- 0.51 0.037% * 0.5811% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 10.59 +/- 0.42 0.029% * 0.2860% (0.41 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 11.71 +/- 0.44 0.013% * 0.3386% (0.49 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 12.17 +/- 0.15 0.011% * 0.3386% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.59 +/- 0.58 0.009% * 0.3660% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 12.67 +/- 0.28 0.009% * 0.1218% (0.18 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 19.18 +/- 0.67 0.001% * 0.6896% (0.99 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 16.95 +/- 0.24 0.001% * 0.1735% (0.25 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 22.63 +/- 0.32 0.000% * 0.6896% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 19.10 +/- 0.26 0.001% * 0.1377% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 20.70 +/- 0.43 0.000% * 0.1735% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 24.20 +/- 0.38 0.000% * 0.3119% (0.45 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 4.11, residual support = 71.7: * O T QG1 VAL 41 - HA VAL 41 3.07 +/- 0.15 73.387% * 98.0271% (1.00 4.12 71.76) = 99.909% kept QD2 LEU 73 - HA VAL 41 3.78 +/- 0.14 22.009% * 0.2136% (0.45 0.02 1.26) = 0.065% QG1 VAL 43 - HA VAL 41 5.10 +/- 0.45 3.744% * 0.4507% (0.95 0.02 1.39) = 0.023% HG LEU 31 - HA VAL 41 8.10 +/- 1.02 0.310% * 0.2890% (0.61 0.02 0.02) = 0.001% QD1 ILE 19 - HA VAL 41 7.80 +/- 0.39 0.295% * 0.1470% (0.31 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 9.23 +/- 0.20 0.103% * 0.3641% (0.76 0.02 0.02) = 0.001% T QD2 LEU 104 - HA VAL 41 8.85 +/- 0.39 0.133% * 0.0943% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.58 +/- 0.68 0.011% * 0.3082% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.09 +/- 0.26 0.008% * 0.1061% (0.22 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.55, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.91, residual support = 71.8: * O T QG2 VAL 41 - HA VAL 41 2.25 +/- 0.22 99.190% * 98.7376% (1.00 3.91 71.76) = 99.996% kept QD2 LEU 98 - HA VAL 41 5.20 +/- 0.46 0.780% * 0.4780% (0.95 0.02 14.90) = 0.004% QD2 LEU 63 - HA VAL 41 9.53 +/- 1.09 0.028% * 0.3065% (0.61 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 14.13 +/- 0.84 0.002% * 0.4780% (0.95 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 71.8: * O T HA VAL 41 - HB VAL 41 2.60 +/- 0.25 99.986% * 99.3013% (0.69 4.00 71.76) = 100.000% kept HA PHE 45 - HB VAL 41 12.68 +/- 0.87 0.011% * 0.3011% (0.42 0.02 0.02) = 0.000% HA HIS 122 - HB VAL 41 15.21 +/- 0.63 0.003% * 0.3976% (0.55 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.84, 1.84, 34.57 ppm): 1 diagonal assignment: * HB VAL 41 - HB VAL 41 (0.47) kept Peak 407 (0.76, 1.84, 34.57 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 3.86, residual support = 71.7: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.01 94.814% * 97.8977% (0.69 3.86 71.76) = 99.979% kept QG1 VAL 43 - HB VAL 41 4.59 +/- 1.14 2.965% * 0.4802% (0.65 0.02 1.39) = 0.015% QD2 LEU 73 - HB VAL 41 4.26 +/- 0.47 1.886% * 0.2276% (0.31 0.02 1.26) = 0.005% HG LEU 31 - HB VAL 41 6.42 +/- 1.05 0.271% * 0.3079% (0.42 0.02 0.02) = 0.001% QD1 ILE 19 - HB VAL 41 8.21 +/- 0.77 0.034% * 0.1567% (0.21 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 10.32 +/- 0.24 0.007% * 0.3880% (0.52 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 41 8.91 +/- 0.57 0.019% * 0.1005% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 13.93 +/- 0.90 0.001% * 0.3284% (0.44 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 15.28 +/- 0.67 0.001% * 0.1130% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 408 (0.55, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.95, residual support = 71.7: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.01 91.800% * 98.7523% (0.69 3.96 71.76) = 99.957% kept QD2 LEU 98 - HB VAL 41 4.01 +/- 1.08 8.194% * 0.4724% (0.65 0.02 14.90) = 0.043% QD2 LEU 63 - HB VAL 41 11.24 +/- 1.11 0.005% * 0.3029% (0.42 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 13.39 +/- 1.06 0.002% * 0.4724% (0.65 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 409 (4.88, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.91, residual support = 71.8: * O T HA VAL 41 - QG2 VAL 41 2.25 +/- 0.22 99.973% * 99.2850% (1.00 3.91 71.76) = 100.000% kept HA PHE 45 - QG2 VAL 41 9.58 +/- 0.49 0.024% * 0.3082% (0.61 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 13.29 +/- 0.51 0.003% * 0.4068% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.95, residual support = 71.8: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.01 99.412% * 95.5293% (0.69 3.96 71.76) = 99.998% kept QB LYS+ 33 - QG2 VAL 41 5.17 +/- 0.36 0.521% * 0.2171% (0.31 0.02 0.02) = 0.001% HG12 ILE 103 - QG2 VAL 41 8.21 +/- 0.73 0.036% * 0.5874% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 10.40 +/- 0.52 0.008% * 0.3423% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 10.19 +/- 0.30 0.008% * 0.2891% (0.41 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 11.55 +/- 0.42 0.004% * 0.3423% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.40 +/- 0.51 0.003% * 0.3700% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 10.94 +/- 0.42 0.005% * 0.1232% (0.18 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 14.34 +/- 0.52 0.001% * 0.1754% (0.25 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 18.06 +/- 0.53 0.000% * 0.6970% (0.99 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 18.88 +/- 0.54 0.000% * 0.6970% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 14.42 +/- 0.38 0.001% * 0.1392% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 16.53 +/- 0.74 0.000% * 0.1754% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 20.27 +/- 0.56 0.000% * 0.3153% (0.45 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 3.67, residual support = 66.3: * O T QG1 VAL 41 - QG2 VAL 41 2.06 +/- 0.05 57.194% * 86.2382% (1.00 3.87 71.76) = 92.317% kept QD2 LEU 73 - QG2 VAL 41 2.35 +/- 0.40 33.611% * 12.1162% (0.45 1.21 1.26) = 7.622% kept QG1 VAL 43 - QG2 VAL 41 3.34 +/- 0.75 5.156% * 0.4215% (0.95 0.02 1.39) = 0.041% HG LEU 31 - QG2 VAL 41 4.34 +/- 0.81 3.874% * 0.2703% (0.61 0.02 0.02) = 0.020% QD1 ILE 19 - QG2 VAL 41 5.80 +/- 0.45 0.125% * 0.1375% (0.31 0.02 0.02) = 0.000% T QG2 VAL 18 - QG2 VAL 41 7.60 +/- 0.43 0.022% * 0.3406% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 8.43 +/- 0.35 0.013% * 0.0882% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.65 +/- 0.71 0.003% * 0.2883% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 12.45 +/- 0.38 0.001% * 0.0992% (0.22 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.12, residual support = 86.1: * O T HB VAL 42 - HA VAL 42 2.97 +/- 0.09 96.722% * 94.9126% (0.87 4.12 86.09) = 99.987% kept QB LEU 98 - HA VAL 42 5.61 +/- 0.30 2.262% * 0.4063% (0.76 0.02 0.49) = 0.010% HB3 LEU 73 - HA VAL 42 7.64 +/- 0.53 0.413% * 0.4257% (0.80 0.02 3.00) = 0.002% HG3 LYS+ 106 - HA VAL 42 8.68 +/- 0.59 0.168% * 0.3010% (0.57 0.02 0.02) = 0.001% T HB2 LYS+ 112 - HA PHE 55 7.99 +/- 0.51 0.289% * 0.0859% (0.16 0.02 0.24) = 0.000% HD3 LYS+ 121 - HA VAL 42 10.97 +/- 0.87 0.046% * 0.2383% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.15 +/- 0.38 0.021% * 0.4907% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.01 +/- 0.16 0.038% * 0.2588% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 13.43 +/- 0.94 0.013% * 0.4063% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.12 +/- 0.63 0.009% * 0.4611% (0.87 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 14.49 +/- 0.55 0.008% * 0.1641% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 18.64 +/- 1.45 0.002% * 0.5130% (0.97 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.69 +/- 0.40 0.002% * 0.3652% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 18.32 +/- 0.81 0.002% * 0.1085% (0.20 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 19.39 +/- 0.31 0.001% * 0.1085% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 18.14 +/- 0.34 0.002% * 0.0609% (0.11 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 21.72 +/- 0.31 0.001% * 0.1002% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 20.96 +/- 0.35 0.001% * 0.0708% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 22.60 +/- 0.20 0.001% * 0.0956% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 21.34 +/- 1.01 0.001% * 0.0561% (0.11 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 23.03 +/- 0.94 0.000% * 0.0386% (0.07 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 28.13 +/- 1.28 0.000% * 0.1207% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 30.13 +/- 0.36 0.000% * 0.1155% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 30.65 +/- 0.89 0.000% * 0.0956% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 86.1: * O T QG1 VAL 42 - HA VAL 42 2.58 +/- 0.12 99.350% * 98.6947% (0.97 4.00 86.09) = 99.999% kept HG2 LYS+ 112 - HA PHE 55 6.46 +/- 0.47 0.476% * 0.0827% (0.16 0.02 0.24) = 0.000% T QB ALA 64 - HA VAL 42 7.81 +/- 0.31 0.143% * 0.1012% (0.20 0.02 0.02) = 0.000% T QB ALA 47 - HA PHE 55 10.78 +/- 0.11 0.019% * 0.1201% (0.23 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.41 +/- 0.13 0.003% * 0.5102% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 17.44 +/- 0.81 0.001% * 0.3512% (0.69 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 14.43 +/- 0.26 0.003% * 0.1161% (0.23 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 14.09 +/- 0.28 0.004% * 0.0238% (0.05 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 86.1: * O T QG2 VAL 42 - HA VAL 42 2.24 +/- 0.22 99.957% * 99.3871% (0.80 4.00 86.09) = 100.000% kept QG2 VAL 75 - HA VAL 42 8.50 +/- 0.41 0.042% * 0.4015% (0.65 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 16.18 +/- 0.43 0.001% * 0.1170% (0.19 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 17.71 +/- 0.36 0.001% * 0.0945% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.12, residual support = 86.1: * O T HA VAL 42 - HB VAL 42 2.97 +/- 0.09 99.130% * 97.2813% (0.87 4.12 86.09) = 99.999% kept T HA PHE 55 - HB2 LYS+ 112 7.99 +/- 0.51 0.295% * 0.1888% (0.35 0.02 0.24) = 0.001% HA ALA 110 - HB2 LYS+ 112 7.38 +/- 0.20 0.432% * 0.0927% (0.17 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 9.42 +/- 0.34 0.102% * 0.2867% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.29 +/- 0.24 0.013% * 0.2487% (0.46 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.77 +/- 0.28 0.007% * 0.2867% (0.53 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 13.79 +/- 0.35 0.010% * 0.1314% (0.24 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 15.73 +/- 0.31 0.005% * 0.1755% (0.32 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.69 +/- 0.40 0.002% * 0.3335% (0.61 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 19.39 +/- 0.31 0.001% * 0.2676% (0.49 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 18.32 +/- 0.31 0.002% * 0.1774% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 19.03 +/- 0.52 0.001% * 0.1252% (0.23 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 21.20 +/- 0.44 0.001% * 0.2023% (0.37 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.83 +/- 0.37 0.000% * 0.2023% (0.37 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 418 (1.39, 1.39, 32.90 ppm): 2 diagonal assignments: * HB VAL 42 - HB VAL 42 (0.75) kept HB2 LYS+ 112 - HB2 LYS+ 112 (0.42) kept Peak 419 (0.37, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 4.44, residual support = 105.0: * O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.01 85.019% * 54.3618% (0.84 4.12 86.09) = 87.582% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.86 +/- 0.14 14.659% * 44.7056% (0.42 6.74 238.61) = 12.418% kept QB ALA 64 - HB VAL 42 5.46 +/- 0.34 0.319% * 0.0542% (0.17 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.64 +/- 0.24 0.001% * 0.1864% (0.59 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.81 +/- 0.22 0.001% * 0.2731% (0.87 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.28 +/- 0.36 0.001% * 0.1927% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.89 +/- 0.69 0.000% * 0.1880% (0.60 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 14.72 +/- 0.37 0.001% * 0.0382% (0.12 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 420 (0.15, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 3.99, residual support = 86.1: * O T QG2 VAL 42 - HB VAL 42 2.13 +/- 0.01 99.982% * 98.9664% (0.69 3.99 86.09) = 100.000% kept QG2 VAL 75 - HB VAL 42 9.13 +/- 0.43 0.017% * 0.4007% (0.56 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.64 +/- 0.36 0.001% * 0.3501% (0.49 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 19.26 +/- 0.50 0.000% * 0.2828% (0.40 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 4.12, residual support = 86.1: * O T HB VAL 42 - QG1 VAL 42 2.12 +/- 0.01 99.642% * 92.3080% (0.84 4.12 86.09) = 99.999% kept HB3 LEU 73 - QG1 VAL 42 6.60 +/- 0.47 0.130% * 0.4140% (0.77 0.02 3.00) = 0.001% QB LEU 98 - QG1 VAL 42 6.95 +/- 0.40 0.088% * 0.3951% (0.74 0.02 0.49) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 8.18 +/- 0.78 0.038% * 0.2927% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 7.97 +/- 0.44 0.038% * 0.2517% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 9.69 +/- 0.77 0.012% * 0.4485% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 9.27 +/- 0.68 0.016% * 0.2318% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 11.53 +/- 0.24 0.004% * 0.4773% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.29 +/- 0.26 0.008% * 0.2173% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 9.85 +/- 0.67 0.011% * 0.1378% (0.26 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 12.91 +/- 0.24 0.002% * 0.3575% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 13.42 +/- 0.74 0.002% * 0.3951% (0.74 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.64 +/- 0.24 0.001% * 0.3551% (0.66 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.34 +/- 0.58 0.003% * 0.1596% (0.30 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.35 +/- 1.05 0.001% * 0.4989% (0.93 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 14.81 +/- 0.22 0.001% * 0.3873% (0.72 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 14.28 +/- 0.36 0.001% * 0.3067% (0.57 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 15.48 +/- 0.15 0.001% * 0.3412% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.46 +/- 0.58 0.001% * 0.2528% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 18.20 +/- 0.84 0.000% * 0.3873% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.16 +/- 0.57 0.000% * 0.4121% (0.77 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 19.62 +/- 0.60 0.000% * 0.2002% (0.37 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 22.49 +/- 1.05 0.000% * 0.4309% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 22.72 +/- 0.62 0.000% * 0.3412% (0.64 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 86.1: * O T QG2 VAL 42 - QG1 VAL 42 2.06 +/- 0.04 99.922% * 98.8293% (0.77 4.00 86.09) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 7.20 +/- 0.42 0.058% * 0.3992% (0.62 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.70 +/- 0.10 0.018% * 0.3448% (0.54 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 12.83 +/- 0.34 0.002% * 0.4267% (0.67 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 86.1: * O T HA VAL 42 - QG2 VAL 42 2.24 +/- 0.22 99.927% * 98.5422% (0.80 4.00 86.09) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.19 +/- 0.50 0.049% * 0.2988% (0.49 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 11.80 +/- 0.46 0.009% * 0.2592% (0.42 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.18 +/- 0.40 0.009% * 0.1370% (0.22 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.60 +/- 0.18 0.004% * 0.2988% (0.49 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 16.18 +/- 0.43 0.001% * 0.2790% (0.45 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 15.24 +/- 0.25 0.001% * 0.1849% (0.30 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.39, 0.15, 20.83 ppm): 12 chemical-shift based assignments, quality = 0.695, support = 3.99, residual support = 86.1: * O T HB VAL 42 - QG2 VAL 42 2.13 +/- 0.01 99.603% * 95.8030% (0.69 3.99 86.09) = 99.998% kept QB LEU 98 - QG2 VAL 42 6.00 +/- 0.34 0.215% * 0.4231% (0.61 0.02 0.49) = 0.001% HB3 LEU 73 - QG2 VAL 42 7.94 +/- 0.63 0.048% * 0.4433% (0.64 0.02 3.00) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 7.90 +/- 1.05 0.058% * 0.2482% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 7.80 +/- 0.43 0.044% * 0.3134% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.15 +/- 0.41 0.009% * 0.4802% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.80 +/- 0.50 0.006% * 0.5110% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 10.08 +/- 0.64 0.011% * 0.2695% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.88 +/- 1.08 0.004% * 0.4231% (0.61 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.10 +/- 1.16 0.001% * 0.5342% (0.77 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.64 +/- 0.36 0.001% * 0.3803% (0.55 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 14.07 +/- 0.51 0.001% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 86.1: * O T QG1 VAL 42 - QG2 VAL 42 2.06 +/- 0.04 99.631% * 99.0341% (0.77 4.00 86.09) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.42 +/- 0.41 0.366% * 0.1015% (0.16 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 12.83 +/- 0.34 0.002% * 0.5120% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 13.53 +/- 0.70 0.001% * 0.3524% (0.55 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 58.7: * O T HB VAL 43 - HA VAL 43 2.97 +/- 0.11 99.952% * 98.4444% (0.97 3.30 58.66) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 11.71 +/- 0.54 0.028% * 0.6172% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.30 +/- 0.47 0.013% * 0.3254% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 15.01 +/- 0.40 0.006% * 0.6131% (0.99 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 4.27, residual support = 58.6: * O T QG1 VAL 43 - HA VAL 43 2.64 +/- 0.15 89.754% * 97.8830% (0.90 4.27 58.66) = 99.965% kept QD2 LEU 73 - HA VAL 43 4.32 +/- 0.58 8.444% * 0.2691% (0.53 0.02 8.46) = 0.026% QG1 VAL 41 - HA VAL 43 6.08 +/- 0.70 1.113% * 0.5070% (0.99 0.02 1.39) = 0.006% QG2 VAL 18 - HA VAL 43 6.88 +/- 0.26 0.311% * 0.3513% (0.69 0.02 0.02) = 0.001% HG LEU 31 - HA VAL 43 7.64 +/- 0.45 0.172% * 0.3513% (0.69 0.02 0.02) = 0.001% QG2 THR 46 - HA VAL 43 8.68 +/- 0.67 0.083% * 0.2896% (0.57 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.45 +/- 0.27 0.091% * 0.1275% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.10 +/- 0.23 0.017% * 0.1422% (0.28 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.41 +/- 0.29 0.014% * 0.0789% (0.15 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 58.7: * O T QG2 VAL 43 - HA VAL 43 2.16 +/- 0.08 99.537% * 99.0348% (0.69 3.00 58.66) = 99.997% kept T QD2 LEU 31 - HA VAL 43 5.47 +/- 0.21 0.389% * 0.6979% (0.73 0.02 0.02) = 0.003% QG2 VAL 83 - HA VAL 43 7.28 +/- 0.47 0.073% * 0.2672% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 58.7: * O T HA VAL 43 - HB VAL 43 2.97 +/- 0.11 99.948% * 98.8491% (0.97 3.30 58.66) = 100.000% kept HA HIS 22 - HB VAL 43 13.48 +/- 0.58 0.012% * 0.4799% (0.77 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 11.13 +/- 0.34 0.037% * 0.1334% (0.21 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.37 +/- 0.38 0.004% * 0.5375% (0.87 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.77, 1.77, 34.62 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.93) kept Peak 435 (0.76, 1.77, 34.62 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.62, residual support = 58.7: * O T QG1 VAL 43 - HB VAL 43 2.14 +/- 0.01 99.374% * 97.5152% (0.87 3.62 58.66) = 99.997% kept T QG1 VAL 41 - HB VAL 43 6.42 +/- 0.91 0.332% * 0.5950% (0.96 0.02 1.39) = 0.002% QD2 LEU 73 - HB VAL 43 6.49 +/- 0.65 0.210% * 0.3159% (0.51 0.02 8.46) = 0.001% HG LEU 31 - HB VAL 43 8.27 +/- 0.58 0.034% * 0.4124% (0.66 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 43 9.11 +/- 0.25 0.017% * 0.4124% (0.66 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.43 +/- 0.66 0.015% * 0.3399% (0.55 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.75 +/- 0.44 0.006% * 0.1497% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.03 +/- 0.28 0.005% * 0.1669% (0.27 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.56 +/- 0.26 0.007% * 0.0926% (0.15 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 58.7: * O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.526% * 98.9998% (0.66 2.89 58.66) = 99.997% kept T QD2 LEU 31 - HB VAL 43 5.70 +/- 0.48 0.344% * 0.7233% (0.70 0.02 0.02) = 0.003% QG2 VAL 83 - HB VAL 43 6.54 +/- 0.48 0.130% * 0.2769% (0.27 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 437 (4.67, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.27, residual support = 58.7: * O T HA VAL 43 - QG1 VAL 43 2.64 +/- 0.15 99.868% * 99.1082% (0.90 4.27 58.66) = 100.000% kept HA LEU 71 - QG1 VAL 43 8.24 +/- 0.39 0.108% * 0.1034% (0.20 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 11.52 +/- 0.39 0.016% * 0.3719% (0.72 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.55 +/- 0.38 0.009% * 0.4165% (0.80 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 438 (1.77, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 3.62, residual support = 58.7: * O T HB VAL 43 - QG1 VAL 43 2.14 +/- 0.01 99.963% * 98.5815% (0.87 3.62 58.66) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 8.23 +/- 0.50 0.033% * 0.5628% (0.89 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 12.90 +/- 0.42 0.002% * 0.5590% (0.89 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 13.15 +/- 0.57 0.002% * 0.2967% (0.47 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.75, residual support = 58.6: * O T QG2 VAL 43 - QG1 VAL 43 2.08 +/- 0.03 92.798% * 99.2259% (0.62 3.75 58.66) = 99.957% kept T QD2 LEU 31 - QG1 VAL 43 3.32 +/- 0.41 6.869% * 0.5598% (0.65 0.02 0.02) = 0.042% QG2 VAL 83 - QG1 VAL 43 5.41 +/- 0.40 0.333% * 0.2143% (0.25 0.02 0.02) = 0.001% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 58.7: * O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.621% * 97.5457% (0.66 2.89 58.66) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.70 +/- 0.48 0.344% * 0.1934% (0.19 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG2 VAL 43 10.76 +/- 0.45 0.006% * 0.6970% (0.69 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 43 10.84 +/- 0.36 0.006% * 0.6924% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 9.13 +/- 0.81 0.018% * 0.2000% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.99 +/- 0.40 0.002% * 0.3675% (0.36 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 13.84 +/- 0.40 0.001% * 0.1986% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.76 +/- 0.56 0.001% * 0.1054% (0.10 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.505, support = 4.16, residual support = 96.9: * O T QG1 VAL 43 - QG2 VAL 43 2.08 +/- 0.03 45.366% * 73.6911% (0.62 3.75 58.66) = 76.808% kept O T HG LEU 31 - QD2 LEU 31 2.11 +/- 0.01 42.085% * 23.9468% (0.14 5.54 223.74) = 23.154% kept QG1 VAL 41 - QD2 LEU 31 3.03 +/- 0.50 7.153% * 0.1247% (0.20 0.02 0.02) = 0.020% T QG1 VAL 43 - QD2 LEU 31 3.32 +/- 0.41 3.420% * 0.1128% (0.18 0.02 0.02) = 0.009% QD2 LEU 73 - QG2 VAL 43 4.73 +/- 0.51 0.778% * 0.2307% (0.36 0.02 8.46) = 0.004% QG1 VAL 41 - QG2 VAL 43 5.64 +/- 0.50 0.134% * 0.4346% (0.68 0.02 1.39) = 0.001% QD2 LEU 73 - QD2 LEU 31 4.24 +/- 0.39 0.801% * 0.0662% (0.10 0.02 3.27) = 0.001% T HG LEU 31 - QG2 VAL 43 5.64 +/- 0.32 0.122% * 0.3012% (0.47 0.02 0.02) = 0.001% QG2 VAL 18 - QG2 VAL 43 6.93 +/- 0.25 0.034% * 0.3012% (0.47 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 43 6.91 +/- 0.49 0.038% * 0.2483% (0.39 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.94 +/- 0.25 0.015% * 0.1093% (0.17 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 7.16 +/- 0.44 0.030% * 0.0314% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 9.12 +/- 0.26 0.006% * 0.0864% (0.14 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.01 +/- 0.26 0.004% * 0.1219% (0.19 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.15 +/- 0.26 0.003% * 0.0677% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.62 +/- 0.54 0.003% * 0.0712% (0.11 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 9.28 +/- 0.67 0.006% * 0.0194% (0.03 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.67 +/- 0.32 0.001% * 0.0350% (0.05 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.67, residual support = 34.8: * O T HB2 ASP- 44 - HA ASP- 44 2.93 +/- 0.09 98.983% * 95.9513% (1.00 2.67 34.78) = 99.994% kept HB3 PHE 72 - HA ASP- 44 6.65 +/- 0.27 0.765% * 0.7045% (0.98 0.02 0.02) = 0.006% HG3 MET 92 - HA ASP- 44 8.26 +/- 0.51 0.209% * 0.1422% (0.20 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 12.58 +/- 0.40 0.016% * 0.6798% (0.95 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 14.61 +/- 1.10 0.007% * 0.7045% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 13.62 +/- 0.55 0.010% * 0.4649% (0.65 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 16.45 +/- 1.06 0.004% * 0.7171% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 15.84 +/- 0.50 0.004% * 0.1998% (0.28 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 23.83 +/- 1.94 0.000% * 0.4359% (0.61 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 34.8: * O T HB3 ASP- 44 - HA ASP- 44 2.34 +/- 0.12 99.513% * 95.3642% (1.00 3.30 34.78) = 99.998% kept HB3 PRO 93 - HA ASP- 44 6.15 +/- 0.23 0.324% * 0.4416% (0.76 0.02 0.02) = 0.002% T QB ALA 84 - HA ASP- 44 8.17 +/- 0.14 0.056% * 0.4627% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 8.91 +/- 0.54 0.040% * 0.5663% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.00 +/- 0.37 0.033% * 0.5182% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 10.61 +/- 0.30 0.012% * 0.5334% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.70 +/- 0.76 0.013% * 0.1286% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 12.96 +/- 0.57 0.004% * 0.4196% (0.73 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.04 +/- 0.26 0.002% * 0.4627% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.10 +/- 0.24 0.001% * 0.2590% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 19.36 +/- 0.58 0.000% * 0.5576% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 15.46 +/- 0.32 0.001% * 0.0891% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.17 +/- 0.38 0.000% * 0.1971% (0.34 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.67, residual support = 34.8: * O T HA ASP- 44 - HB2 ASP- 44 2.93 +/- 0.09 99.777% * 95.0484% (1.00 2.67 34.78) = 99.999% kept HB THR 77 - HB2 ASP- 44 10.97 +/- 0.47 0.037% * 0.7056% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HB2 ASP- 44 8.71 +/- 0.43 0.150% * 0.1247% (0.18 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 14.34 +/- 0.48 0.008% * 0.6734% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 15.01 +/- 0.31 0.006% * 0.7056% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.33 +/- 0.47 0.008% * 0.4318% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.24 +/- 0.68 0.005% * 0.2927% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.74 +/- 0.56 0.003% * 0.3746% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.84 +/- 0.24 0.003% * 0.3192% (0.45 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 16.66 +/- 0.73 0.003% * 0.2672% (0.38 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 24.86 +/- 1.69 0.000% * 0.7103% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 22.39 +/- 1.49 0.001% * 0.3465% (0.49 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.27, residual support = 34.8: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.923% * 93.4022% (1.00 2.27 34.78) = 99.999% kept HB3 PRO 93 - HB2 ASP- 44 6.32 +/- 0.69 0.058% * 0.6284% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 ASP- 44 8.56 +/- 0.74 0.009% * 0.8060% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 9.19 +/- 0.30 0.005% * 0.6585% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.77 +/- 0.67 0.002% * 0.7375% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 10.74 +/- 0.47 0.002% * 0.7591% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 14.33 +/- 0.56 0.000% * 0.6585% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 14.90 +/- 0.71 0.000% * 0.5971% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 13.36 +/- 0.81 0.001% * 0.1831% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 17.17 +/- 0.61 0.000% * 0.3687% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 19.86 +/- 0.69 0.000% * 0.7936% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 16.44 +/- 0.58 0.000% * 0.1269% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.73 +/- 0.62 0.000% * 0.2805% (0.34 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 34.8: * O T HA ASP- 44 - HB3 ASP- 44 2.34 +/- 0.12 99.921% * 95.9564% (1.00 3.30 34.78) = 100.000% kept HA ALA 57 - HB3 ASP- 44 8.22 +/- 0.42 0.062% * 0.1018% (0.18 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.58 +/- 0.42 0.008% * 0.5762% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.50 +/- 0.46 0.003% * 0.5500% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 15.31 +/- 0.27 0.001% * 0.5762% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 15.59 +/- 0.48 0.001% * 0.3526% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 15.35 +/- 0.46 0.001% * 0.2390% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.42 +/- 0.42 0.001% * 0.3059% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 17.15 +/- 0.23 0.001% * 0.2606% (0.45 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 17.21 +/- 0.59 0.001% * 0.2182% (0.38 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 25.36 +/- 1.70 0.000% * 0.5801% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 22.92 +/- 1.40 0.000% * 0.2830% (0.49 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.27, residual support = 34.8: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.834% * 95.2746% (1.00 2.27 34.78) = 99.999% kept HB3 PHE 72 - HB3 ASP- 44 5.19 +/- 0.32 0.160% * 0.8222% (0.98 0.02 0.02) = 0.001% HG3 MET 92 - HB3 ASP- 44 9.75 +/- 0.52 0.004% * 0.1660% (0.20 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 13.46 +/- 1.12 0.001% * 0.8222% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 12.90 +/- 0.77 0.001% * 0.5426% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 14.31 +/- 0.47 0.000% * 0.7935% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.20 +/- 1.07 0.000% * 0.8369% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 15.99 +/- 0.61 0.000% * 0.2332% (0.28 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 22.59 +/- 2.00 0.000% * 0.5088% (0.61 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.1: * O T HB2 PHE 45 - HA PHE 45 3.07 +/- 0.01 99.365% * 99.2086% (1.00 3.31 77.06) = 99.999% kept HB2 CYS 21 - HA PHE 45 7.16 +/- 0.24 0.627% * 0.2248% (0.38 0.02 0.02) = 0.001% QE LYS+ 111 - HA PHE 45 14.72 +/- 0.75 0.009% * 0.5666% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.1: * O T HB3 PHE 45 - HA PHE 45 2.65 +/- 0.03 99.955% * 98.3890% (1.00 4.00 77.06) = 100.000% kept HB VAL 107 - HA PHE 45 10.37 +/- 0.24 0.028% * 0.3760% (0.76 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 12.56 +/- 0.31 0.009% * 0.2395% (0.49 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 14.50 +/- 0.43 0.004% * 0.4919% (1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.28 +/- 0.55 0.001% * 0.3182% (0.65 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 16.81 +/- 1.01 0.002% * 0.1095% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 17.13 +/- 0.41 0.001% * 0.0759% (0.15 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 457 (4.86, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.1: * O T HA PHE 45 - HB2 PHE 45 3.07 +/- 0.01 99.984% * 99.4859% (1.00 3.31 77.06) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.31 +/- 0.16 0.015% * 0.3643% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 19.49 +/- 0.33 0.002% * 0.1498% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 458 (3.05, 3.05, 39.30 ppm): 1 diagonal assignment: * HB2 PHE 45 - HB2 PHE 45 (1.00) kept Peak 459 (2.42, 3.05, 39.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.1: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.989% * 98.0611% (1.00 3.31 77.06) = 100.000% kept HB VAL 107 - HB2 PHE 45 8.21 +/- 0.31 0.010% * 0.4525% (0.76 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 13.35 +/- 0.60 0.001% * 0.5921% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 12.21 +/- 0.30 0.001% * 0.2882% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 19.51 +/- 0.52 0.000% * 0.3830% (0.65 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.16 +/- 1.01 0.000% * 0.1318% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 17.16 +/- 0.47 0.000% * 0.0914% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.1: * O T HA PHE 45 - HB3 PHE 45 2.65 +/- 0.03 99.996% * 99.5739% (1.00 4.00 77.06) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.30 +/- 0.15 0.004% * 0.3020% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 21.13 +/- 0.35 0.000% * 0.1241% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 461 (3.05, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.1: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.995% * 99.2086% (1.00 3.31 77.06) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.32 +/- 0.31 0.005% * 0.2248% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 13.41 +/- 0.78 0.001% * 0.5666% (0.95 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - HA THR 46 2.64 +/- 0.16 99.993% * 96.3985% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.99 +/- 0.21 0.005% * 0.4158% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 20.08 +/- 0.87 0.001% * 0.5711% (0.89 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 20.49 +/- 0.35 0.000% * 0.5764% (0.90 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.20 +/- 1.15 0.000% * 0.3488% (0.54 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 22.56 +/- 1.73 0.000% * 0.3890% (0.61 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 24.75 +/- 0.37 0.000% * 0.6368% (0.99 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.84 +/- 0.38 0.000% * 0.4120% (0.64 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 29.61 +/- 1.08 0.000% * 0.2516% (0.39 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 465 (0.75, 4.42, 58.68 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HA THR 46 3.15 +/- 0.07 98.146% * 92.3982% (1.00 3.00 34.52) = 99.992% kept QD1 ILE 19 - HA SER 13 8.22 +/- 1.88 0.907% * 0.3114% (0.51 0.02 0.02) = 0.003% QG2 VAL 18 - HA THR 46 8.33 +/- 0.30 0.300% * 0.6038% (0.98 0.02 0.02) = 0.002% QG1 VAL 41 - HA SER 37 8.22 +/- 0.51 0.340% * 0.3948% (0.64 0.02 0.02) = 0.001% QG1 VAL 43 - HA THR 46 10.06 +/- 0.41 0.097% * 0.5145% (0.84 0.02 0.02) = 0.001% QD1 ILE 19 - HA SER 37 11.45 +/- 0.49 0.044% * 0.5098% (0.83 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.65 +/- 1.34 0.033% * 0.3654% (0.59 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 12.90 +/- 0.59 0.022% * 0.5098% (0.83 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 12.63 +/- 0.47 0.025% * 0.4193% (0.68 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.62 +/- 0.22 0.015% * 0.5145% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 14.37 +/- 0.64 0.011% * 0.3985% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 16.50 +/- 0.33 0.005% * 0.5983% (0.97 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 14.64 +/- 1.43 0.012% * 0.2412% (0.39 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 12.88 +/- 0.28 0.021% * 0.0942% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 16.78 +/- 1.37 0.005% * 0.3114% (0.51 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.12 +/- 0.22 0.003% * 0.4231% (0.69 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 19.38 +/- 1.50 0.002% * 0.3728% (0.61 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.47 +/- 0.75 0.001% * 0.6103% (0.99 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 15.81 +/- 0.29 0.006% * 0.0950% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 20.23 +/- 1.02 0.001% * 0.2561% (0.42 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 18.32 +/- 2.37 0.003% * 0.0575% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 466 (4.42, 3.44, 70.99 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - HB THR 46 2.64 +/- 0.16 99.976% * 96.8633% (1.00 3.00 34.52) = 100.000% kept HA GLN 17 - HB THR 46 13.62 +/- 0.38 0.006% * 0.6401% (0.99 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.55 +/- 0.18 0.009% * 0.3398% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HB THR 46 13.51 +/- 0.73 0.006% * 0.3917% (0.61 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.18 +/- 0.28 0.001% * 0.4178% (0.65 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 18.63 +/- 0.19 0.001% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 22.56 +/- 1.73 0.000% * 0.4178% (0.65 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 24.75 +/- 0.37 0.000% * 0.6401% (0.99 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.819% * 97.3149% (1.00 3.00 34.52) = 99.999% kept QG2 VAL 18 - HB THR 46 6.39 +/- 0.29 0.161% * 0.6359% (0.98 0.02 0.02) = 0.001% QG1 VAL 43 - HB THR 46 9.70 +/- 0.40 0.013% * 0.5419% (0.84 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 11.74 +/- 0.21 0.004% * 0.5419% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 13.65 +/- 0.66 0.002% * 0.4197% (0.65 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.12 +/- 0.33 0.000% * 0.4456% (0.69 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 14.74 +/- 0.43 0.001% * 0.1001% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - QG2 THR 46 3.15 +/- 0.07 99.890% * 96.8635% (1.00 3.00 34.52) = 100.000% kept HA GLN 17 - QG2 THR 46 12.41 +/- 0.62 0.029% * 0.6400% (0.99 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.87 +/- 0.63 0.039% * 0.3397% (0.53 0.02 0.02) = 0.000% HA PRO 58 - QG2 THR 46 12.67 +/- 0.54 0.025% * 0.3917% (0.61 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 15.20 +/- 0.67 0.009% * 0.4177% (0.65 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.82 +/- 0.66 0.005% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 19.38 +/- 1.50 0.002% * 0.4177% (0.65 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.47 +/- 0.75 0.001% * 0.6400% (0.99 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.998% * 98.9813% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 14.25 +/- 0.25 0.001% * 0.4269% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 18.45 +/- 0.53 0.000% * 0.5918% (0.90 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 10.3: * O T QB ALA 47 - HA ALA 47 2.14 +/- 0.00 99.996% * 98.2324% (0.95 2.00 10.28) = 100.000% kept T QG1 VAL 42 - HA ALA 47 12.77 +/- 0.16 0.002% * 0.9008% (0.87 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.71 +/- 0.33 0.001% * 0.3205% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 17.60 +/- 0.71 0.000% * 0.5463% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.856, support = 2.33, residual support = 10.2: * O T HA ALA 47 - QB ALA 47 2.14 +/- 0.00 80.294% * 52.0086% (0.95 2.00 10.28) = 82.780% kept HA CYSS 50 - QB ALA 47 2.73 +/- 0.05 18.989% * 45.7395% (0.42 3.92 9.96) = 17.217% kept HA TRP 49 - QB ALA 47 4.85 +/- 0.02 0.597% * 0.1446% (0.26 0.02 16.99) = 0.002% HA1 GLY 109 - QB ALA 47 6.77 +/- 0.21 0.082% * 0.2138% (0.39 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 9.64 +/- 0.34 0.010% * 0.5098% (0.93 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 9.53 +/- 0.43 0.011% * 0.3905% (0.71 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 10.27 +/- 0.40 0.007% * 0.1638% (0.30 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 12.77 +/- 0.16 0.002% * 0.3983% (0.72 0.02 0.02) = 0.000% HA CYSS 50 - QG1 VAL 42 12.87 +/- 0.22 0.002% * 0.1786% (0.32 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 11.24 +/- 0.47 0.004% * 0.0615% (0.11 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 12.94 +/- 0.21 0.002% * 0.0802% (0.15 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 16.96 +/- 0.21 0.000% * 0.1108% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.94, residual support = 9.78: * O T QB SER 48 - HA SER 48 2.32 +/- 0.08 99.047% * 89.6949% (1.00 1.94 9.78) = 99.997% kept T QB SER 85 - HB2 SER 82 5.15 +/- 0.23 0.861% * 0.2465% (0.27 0.02 0.75) = 0.002% HA2 GLY 51 - HA SER 48 8.93 +/- 0.05 0.031% * 0.8289% (0.90 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 9.19 +/- 0.41 0.027% * 0.1277% (0.14 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 12.94 +/- 0.19 0.003% * 0.9059% (0.98 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.09 +/- 0.35 0.015% * 0.1108% (0.12 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 13.98 +/- 0.37 0.002% * 0.5606% (0.61 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 13.57 +/- 0.81 0.003% * 0.4063% (0.44 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 15.06 +/- 0.26 0.001% * 0.3983% (0.43 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 14.78 +/- 0.58 0.002% * 0.1992% (0.22 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 16.89 +/- 0.53 0.001% * 0.1944% (0.21 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 12.56 +/- 0.26 0.004% * 0.0325% (0.04 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 18.17 +/- 0.27 0.000% * 0.2064% (0.22 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 17.57 +/- 0.25 0.001% * 0.1426% (0.15 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 17.63 +/- 0.52 0.001% * 0.1362% (0.15 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 23.16 +/- 0.43 0.000% * 0.5979% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 23.00 +/- 0.54 0.000% * 0.4862% (0.53 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 24.20 +/- 0.49 0.000% * 0.5606% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 23.03 +/- 0.60 0.000% * 0.3644% (0.39 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 29.33 +/- 0.36 0.000% * 0.8743% (0.95 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 29.41 +/- 0.31 0.000% * 0.8532% (0.92 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 23.72 +/- 0.32 0.000% * 0.2106% (0.23 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 22.05 +/- 0.27 0.000% * 0.1277% (0.14 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 26.30 +/- 0.61 0.000% * 0.2629% (0.28 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 27.19 +/- 0.28 0.000% * 0.1888% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 28.72 +/- 0.60 0.000% * 0.2465% (0.27 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 31.12 +/- 0.79 0.000% * 0.3844% (0.42 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 28.96 +/- 0.62 0.000% * 0.2138% (0.23 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 24.30 +/- 0.40 0.000% * 0.0627% (0.07 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 33.56 +/- 0.61 0.000% * 0.3751% (0.41 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYSS 50 - HA CYSS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.65, residual support = 70.5: * O T HB2 TRP 49 - HA TRP 49 2.38 +/- 0.01 99.269% * 95.5708% (1.00 3.65 70.51) = 99.996% kept T HB2 TRP 49 - HA CYSS 50 5.45 +/- 0.02 0.690% * 0.4941% (0.94 0.02 3.13) = 0.004% T HA2 GLY 109 - HA CYSS 50 9.46 +/- 0.35 0.026% * 0.3956% (0.75 0.02 0.02) = 0.000% HA ALA 84 - HA CYSS 50 13.52 +/- 0.18 0.003% * 0.4674% (0.89 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 13.93 +/- 0.38 0.003% * 0.4198% (0.80 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 16.41 +/- 0.14 0.001% * 0.4959% (0.95 0.02 0.02) = 0.000% HA VAL 75 - HA CYSS 50 11.87 +/- 0.20 0.006% * 0.0669% (0.13 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.41 +/- 0.27 0.002% * 0.0709% (0.14 0.02 0.02) = 0.000% HA ILE 119 - HA CYSS 50 20.15 +/- 0.23 0.000% * 0.4897% (0.93 0.02 0.02) = 0.000% HA THR 118 - HA CYSS 50 20.56 +/- 0.32 0.000% * 0.4897% (0.93 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 25.39 +/- 0.22 0.000% * 0.5196% (0.99 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 25.87 +/- 0.32 0.000% * 0.5196% (0.99 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.92, residual support = 70.5: * O T HB3 TRP 49 - HA TRP 49 2.46 +/- 0.01 99.470% * 98.5895% (0.84 3.92 70.51) = 99.997% kept T HB3 TRP 49 - HA CYSS 50 5.91 +/- 0.02 0.525% * 0.4740% (0.79 0.02 3.13) = 0.003% HB3 PHE 59 - HA CYSS 50 13.21 +/- 0.23 0.004% * 0.4544% (0.75 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 18.14 +/- 0.21 0.001% * 0.4821% (0.80 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.65, residual support = 70.5: * O T HA TRP 49 - HB2 TRP 49 2.38 +/- 0.01 99.201% * 97.8636% (1.00 3.65 70.51) = 99.996% kept T HA CYSS 50 - HB2 TRP 49 5.45 +/- 0.02 0.689% * 0.5078% (0.95 0.02 3.13) = 0.004% HA ALA 47 - HB2 TRP 49 7.48 +/- 0.04 0.103% * 0.1492% (0.28 0.02 16.99) = 0.000% T HA1 GLY 109 - HB2 TRP 49 12.17 +/- 0.35 0.006% * 0.5180% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 19.84 +/- 0.36 0.000% * 0.5078% (0.95 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 16.21 +/- 0.38 0.001% * 0.1062% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 30.67 +/- 0.27 0.000% * 0.3473% (0.65 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 70.5: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.3650% (0.84 3.00 70.51) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.97 +/- 0.20 0.000% * 0.6350% (0.80 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 3.92, residual support = 70.5: * O T HA TRP 49 - HB3 TRP 49 2.46 +/- 0.01 99.194% * 98.0104% (0.84 3.92 70.51) = 99.997% kept T HA CYSS 50 - HB3 TRP 49 5.91 +/- 0.02 0.523% * 0.4729% (0.79 0.02 3.13) = 0.003% HA ALA 47 - HB3 TRP 49 6.58 +/- 0.06 0.274% * 0.1390% (0.23 0.02 16.99) = 0.000% HA1 GLY 109 - HB3 TRP 49 12.43 +/- 0.35 0.006% * 0.4825% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.08 +/- 0.36 0.000% * 0.4729% (0.79 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 16.27 +/- 0.40 0.001% * 0.0989% (0.17 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.26 +/- 0.28 0.000% * 0.3234% (0.54 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 70.5: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 97.4885% (0.84 3.00 70.51) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 13.10 +/- 0.40 0.001% * 0.5204% (0.67 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 15.63 +/- 0.16 0.000% * 0.6148% (0.79 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 14.86 +/- 0.23 0.000% * 0.0880% (0.11 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 25.86 +/- 0.25 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 25.89 +/- 0.39 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYSS 50 - HA CYSS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 1.78, residual support = 7.63: * O T QB CYSS 50 - HA CYSS 50 2.35 +/- 0.20 96.880% * 35.7065% (1.00 1.71 7.87) = 94.981% kept T QB CYSS 50 - HA TRP 49 4.28 +/- 0.03 2.935% * 62.2810% (0.94 3.16 3.13) = 5.018% kept HB3 ASP- 78 - HA TRP 49 7.82 +/- 0.55 0.093% * 0.1343% (0.32 0.02 0.02) = 0.000% QE LYS+ 74 - HA CYSS 50 9.26 +/- 0.48 0.029% * 0.4167% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYSS 50 8.52 +/- 0.69 0.057% * 0.1425% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.31 +/- 0.78 0.005% * 0.3928% (0.94 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYSS 50 16.82 +/- 0.26 0.001% * 0.1425% (0.34 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 21.05 +/- 0.33 0.000% * 0.1343% (0.32 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYSS 50 27.27 +/- 0.29 0.000% * 0.3344% (0.80 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 31.85 +/- 0.30 0.000% * 0.3152% (0.75 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 1.78, residual support = 7.63: * O T HA CYSS 50 - QB CYSS 50 2.35 +/- 0.20 96.184% * 35.8928% (1.00 1.71 7.87) = 94.965% kept T HA TRP 49 - QB CYSS 50 4.28 +/- 0.03 2.911% * 62.8325% (0.95 3.16 3.13) = 5.031% kept HA ALA 47 - QB CYSS 50 5.18 +/- 0.13 0.875% * 0.1882% (0.45 0.02 9.96) = 0.005% HA1 GLY 109 - QB CYSS 50 9.44 +/- 0.45 0.024% * 0.4189% (1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYSS 50 13.72 +/- 0.49 0.003% * 0.3361% (0.80 0.02 0.02) = 0.000% HA VAL 108 - QB CYSS 50 12.94 +/- 0.50 0.004% * 0.1432% (0.34 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYSS 50 24.45 +/- 0.44 0.000% * 0.1882% (0.45 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYSS 50 - QB CYSS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.16, residual support = 210.7: * O T HA PRO 52 - HD2 PRO 52 3.87 +/- 0.09 98.824% * 99.5332% (1.00 7.16 210.69) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.45 +/- 0.31 0.944% * 0.0858% (0.31 0.02 0.02) = 0.001% HA LYS+ 111 - HD2 PRO 52 10.95 +/- 0.36 0.199% * 0.1798% (0.65 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 15.12 +/- 0.35 0.029% * 0.0550% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 20.83 +/- 0.71 0.004% * 0.1462% (0.53 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 210.7: * O T HB2 PRO 52 - HD2 PRO 52 4.00 +/- 0.13 99.980% * 99.7083% (1.00 6.44 210.69) = 100.000% kept HB2 ASP- 62 - HD2 PRO 52 18.95 +/- 0.86 0.009% * 0.1754% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HD2 PRO 52 18.35 +/- 0.64 0.011% * 0.1163% (0.38 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 495 (1.84, 3.98, 51.93 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 210.7: * O T HB3 PRO 52 - HD2 PRO 52 3.76 +/- 0.25 93.790% * 98.2430% (1.00 6.56 210.69) = 99.993% kept HG2 PRO 93 - HD2 PRO 52 6.87 +/- 0.56 3.550% * 0.0924% (0.31 0.02 6.95) = 0.004% HG2 ARG+ 54 - HD2 PRO 52 7.11 +/- 0.42 2.545% * 0.1124% (0.38 0.02 0.02) = 0.003% HB3 GLN 90 - HD2 PRO 52 13.08 +/- 0.54 0.057% * 0.0593% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 PRO 52 13.90 +/- 0.38 0.040% * 0.0462% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 20.53 +/- 0.74 0.004% * 0.1695% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.38 +/- 0.69 0.002% * 0.2685% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 23.29 +/- 1.10 0.002% * 0.2288% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.32 +/- 0.53 0.004% * 0.1021% (0.34 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 25.89 +/- 0.67 0.001% * 0.2994% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.43 +/- 0.58 0.002% * 0.1231% (0.41 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 24.95 +/- 0.73 0.001% * 0.0747% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 28.40 +/- 0.90 0.001% * 0.1342% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.27 +/- 0.65 0.001% * 0.0462% (0.15 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 210.7: * O T HG2 PRO 52 - HD2 PRO 52 2.56 +/- 0.28 99.853% * 98.8190% (1.00 6.56 210.69) = 100.000% kept HG2 MET 92 - HD2 PRO 52 8.36 +/- 0.57 0.133% * 0.1948% (0.65 0.02 0.02) = 0.000% QG GLU- 114 - HD2 PRO 52 13.08 +/- 0.63 0.007% * 0.2187% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 14.52 +/- 0.71 0.004% * 0.2412% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 16.01 +/- 0.88 0.003% * 0.0465% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 27.34 +/- 0.67 0.000% * 0.2849% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.81 +/- 0.91 0.000% * 0.1948% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 497 (2.08, 3.98, 51.93 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 210.7: * O T HG3 PRO 52 - HD2 PRO 52 2.64 +/- 0.30 99.864% * 98.7933% (1.00 6.56 210.69) = 100.000% kept HB2 PRO 93 - HD2 PRO 52 7.96 +/- 0.66 0.132% * 0.0929% (0.31 0.02 6.95) = 0.000% T HG2 PRO 58 - HD2 PRO 52 14.49 +/- 0.70 0.004% * 0.3011% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 28.25 +/- 1.80 0.000% * 0.2985% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 21.39 +/- 1.22 0.000% * 0.0465% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.78 +/- 0.97 0.000% * 0.1130% (0.38 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.04 +/- 0.66 0.000% * 0.0596% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 35.74 +/- 2.92 0.000% * 0.2952% (0.98 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 498 (3.98, 3.98, 51.93 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (1.00) kept Peak 499 (4.51, 4.51, 65.44 ppm): 1 diagonal assignment: * HA PRO 52 - HA PRO 52 (1.00) kept Peak 500 (2.63, 4.51, 65.44 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 210.7: * O T HB2 PRO 52 - HA PRO 52 2.73 +/- 0.00 99.997% * 99.6229% (1.00 4.97 210.69) = 100.000% kept HB2 ASP- 62 - HA PRO 52 17.05 +/- 0.42 0.002% * 0.2268% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HA PRO 52 18.93 +/- 0.49 0.001% * 0.1503% (0.38 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 210.7: * O T HB3 PRO 52 - HA PRO 52 2.30 +/- 0.00 99.503% * 98.0751% (1.00 5.98 210.69) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 6.33 +/- 0.23 0.236% * 0.1231% (0.38 0.02 0.02) = 0.000% HG2 PRO 93 - HA PRO 52 6.23 +/- 0.16 0.257% * 0.1013% (0.31 0.02 6.95) = 0.000% HB3 GLN 90 - HA PRO 52 14.59 +/- 0.59 0.002% * 0.0649% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 19.18 +/- 0.24 0.000% * 0.1857% (0.57 0.02 0.02) = 0.000% T QB LYS+ 81 - HA PRO 52 16.84 +/- 0.35 0.001% * 0.0506% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 22.77 +/- 0.61 0.000% * 0.2942% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.50 +/- 0.37 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 23.49 +/- 0.47 0.000% * 0.3281% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 24.05 +/- 0.96 0.000% * 0.2507% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 23.58 +/- 0.40 0.000% * 0.1349% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 27.56 +/- 0.29 0.000% * 0.1471% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.10 +/- 0.29 0.000% * 0.0818% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.32 +/- 0.45 0.000% * 0.0506% (0.15 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 210.7: * O T HG2 PRO 52 - HA PRO 52 3.88 +/- 0.00 99.486% * 98.7053% (1.00 5.98 210.69) = 99.999% kept HG2 MET 92 - HA PRO 52 10.34 +/- 0.32 0.284% * 0.2136% (0.65 0.02 0.02) = 0.001% QG GLU- 114 - HA PRO 52 11.45 +/- 0.73 0.165% * 0.2398% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 17.74 +/- 0.41 0.011% * 0.2644% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 13.68 +/- 0.35 0.053% * 0.0509% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.10 +/- 0.55 0.000% * 0.3124% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 35.05 +/- 0.59 0.000% * 0.2136% (0.65 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 0.0199, residual support = 209.5: * O T HG3 PRO 52 - HA PRO 52 3.97 +/- 0.00 98.559% * 19.9700% (1.00 0.02 210.69) = 99.449% kept HB2 PRO 93 - HA PRO 52 8.19 +/- 0.11 1.290% * 6.1637% (0.31 0.02 6.95) = 0.402% T HG2 PRO 58 - HA PRO 52 11.79 +/- 0.28 0.146% * 19.9700% (1.00 0.02 0.02) = 0.147% HB2 GLU- 14 - HA PRO 52 28.93 +/- 1.53 0.001% * 19.7933% (0.99 0.02 0.02) = 0.001% HB2 PRO 68 - HA PRO 52 27.18 +/- 0.61 0.001% * 7.4950% (0.38 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 24.23 +/- 1.20 0.002% * 3.0813% (0.15 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 36.17 +/- 2.99 0.000% * 19.5746% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 27.59 +/- 0.31 0.001% * 3.9520% (0.20 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 20 structures by 0.50 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 210.5: * O T HD2 PRO 52 - HA PRO 52 3.87 +/- 0.09 99.836% * 15.7342% (1.00 0.02 210.69) = 99.888% kept HA SER 48 - HA PRO 52 11.75 +/- 0.04 0.129% * 11.4254% (0.73 0.02 0.02) = 0.094% HA ALA 88 - HA PRO 52 18.92 +/- 0.34 0.007% * 14.5245% (0.92 0.02 0.02) = 0.007% QB SER 85 - HA PRO 52 17.99 +/- 0.38 0.010% * 7.6587% (0.49 0.02 0.02) = 0.005% HA VAL 18 - HA PRO 52 19.31 +/- 0.25 0.007% * 4.3747% (0.28 0.02 0.02) = 0.002% HA LYS+ 65 - HA PRO 52 21.92 +/- 0.23 0.003% * 8.9080% (0.57 0.02 0.02) = 0.002% HB2 SER 82 - HA PRO 52 23.33 +/- 0.46 0.002% * 5.3671% (0.34 0.02 0.02) = 0.001% HA2 GLY 16 - HA PRO 52 25.11 +/- 0.30 0.001% * 7.6587% (0.49 0.02 0.02) = 0.001% HA ALA 120 - HA PRO 52 22.46 +/- 0.30 0.003% * 3.1138% (0.20 0.02 0.02) = 0.001% HA GLN 32 - HA PRO 52 30.71 +/- 0.34 0.000% * 14.8839% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 29.31 +/- 0.34 0.001% * 3.9234% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.23 +/- 0.28 0.000% * 2.4277% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 20 structures by 0.29 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 210.7: * O T HA PRO 52 - HB2 PRO 52 2.73 +/- 0.00 99.245% * 99.0180% (1.00 4.97 210.69) = 99.999% kept HA LYS+ 111 - HB2 PRO 52 7.09 +/- 0.34 0.342% * 0.2575% (0.65 0.02 0.02) = 0.001% HA ALA 91 - HB2 PRO 52 7.48 +/- 0.29 0.243% * 0.1229% (0.31 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 8.59 +/- 0.93 0.131% * 0.0231% (0.06 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 11.73 +/- 0.24 0.016% * 0.0788% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.90 +/- 0.85 0.010% * 0.0615% (0.15 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 13.05 +/- 0.55 0.009% * 0.0361% (0.09 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 15.71 +/- 1.01 0.003% * 0.0756% (0.19 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 18.93 +/- 0.49 0.001% * 0.1169% (0.29 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 20.84 +/- 0.40 0.001% * 0.2094% (0.53 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 210.7: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 98.639% * 97.4028% (1.00 5.91 210.69) = 99.999% kept HG12 ILE 103 - HG2 MET 96 4.32 +/- 0.68 0.805% * 0.0868% (0.26 0.02 9.45) = 0.001% HG2 PRO 93 - HB2 PRO 52 4.33 +/- 0.10 0.440% * 0.1017% (0.31 0.02 6.95) = 0.000% HB ILE 103 - HG2 MET 96 6.02 +/- 0.41 0.066% * 0.0398% (0.12 0.02 9.45) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 8.19 +/- 0.19 0.010% * 0.1236% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 7.55 +/- 0.98 0.022% * 0.0330% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HG2 MET 96 9.10 +/- 1.43 0.009% * 0.0739% (0.22 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.40 +/- 0.28 0.004% * 0.0149% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 12.27 +/- 0.56 0.001% * 0.0652% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 12.19 +/- 0.64 0.001% * 0.0191% (0.06 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.12 +/- 0.27 0.000% * 0.1865% (0.57 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.51 +/- 0.43 0.000% * 0.0299% (0.09 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 20.12 +/- 0.60 0.000% * 0.2954% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 17.20 +/- 0.37 0.000% * 0.1124% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.45 +/- 0.43 0.000% * 0.0548% (0.17 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 15.29 +/- 0.36 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 17.59 +/- 0.53 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.49 +/- 0.75 0.000% * 0.0241% (0.07 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 22.38 +/- 0.47 0.000% * 0.3294% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 21.77 +/- 1.03 0.000% * 0.2517% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 20.92 +/- 0.40 0.000% * 0.1354% (0.41 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 20.04 +/- 0.56 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 14.74 +/- 0.55 0.000% * 0.0149% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 20.22 +/- 0.67 0.000% * 0.0434% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.25 +/- 0.35 0.000% * 0.1477% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 24.30 +/- 0.28 0.000% * 0.0821% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 23.00 +/- 0.46 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 22.31 +/- 0.38 0.000% * 0.0363% (0.11 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 210.7: * O T HG2 PRO 52 - HB2 PRO 52 2.80 +/- 0.00 99.661% * 98.2174% (1.00 5.91 210.69) = 99.999% kept HG2 MET 92 - HB2 PRO 52 7.95 +/- 0.30 0.198% * 0.2149% (0.65 0.02 0.02) = 0.000% QG GLU- 114 - HB2 PRO 52 9.72 +/- 0.68 0.063% * 0.2412% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 10.79 +/- 0.98 0.036% * 0.0709% (0.21 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 11.20 +/- 0.63 0.026% * 0.0631% (0.19 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 16.39 +/- 0.33 0.003% * 0.2660% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 14.00 +/- 0.43 0.007% * 0.0513% (0.15 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.02 +/- 0.46 0.002% * 0.0976% (0.29 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 17.00 +/- 0.77 0.002% * 0.0781% (0.24 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.70 +/- 0.80 0.001% * 0.0631% (0.19 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 21.05 +/- 1.01 0.001% * 0.0923% (0.28 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 28.33 +/- 0.58 0.000% * 0.3142% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 32.85 +/- 0.55 0.000% * 0.2149% (0.65 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 21.36 +/- 0.58 0.001% * 0.0151% (0.05 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 210.7: * O T HG3 PRO 52 - HB2 PRO 52 2.31 +/- 0.00 99.677% * 98.1805% (1.00 5.91 210.69) = 100.000% kept HB2 PRO 93 - HB2 PRO 52 6.05 +/- 0.08 0.307% * 0.1025% (0.31 0.02 6.95) = 0.000% T HG2 PRO 58 - HB2 PRO 52 11.99 +/- 0.36 0.005% * 0.3321% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 11.70 +/- 0.35 0.006% * 0.0301% (0.09 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 15.99 +/- 0.41 0.001% * 0.0976% (0.29 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 14.88 +/- 0.70 0.001% * 0.0193% (0.06 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 19.97 +/- 0.56 0.000% * 0.0976% (0.29 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 15.78 +/- 1.48 0.001% * 0.0151% (0.05 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 22.08 +/- 1.44 0.000% * 0.0967% (0.29 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 27.68 +/- 1.49 0.000% * 0.3292% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 20.23 +/- 0.47 0.000% * 0.0366% (0.11 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 22.27 +/- 1.23 0.000% * 0.0512% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 25.92 +/- 0.53 0.000% * 0.1246% (0.38 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 25.64 +/- 0.34 0.000% * 0.0657% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 35.13 +/- 2.80 0.000% * 0.3255% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 29.60 +/- 1.99 0.000% * 0.0956% (0.29 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 210.7: * O T HD2 PRO 52 - HB2 PRO 52 4.00 +/- 0.13 99.039% * 97.8053% (1.00 6.44 210.69) = 99.999% kept HA SER 48 - HB2 PRO 52 11.43 +/- 0.06 0.186% * 0.2207% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 10.23 +/- 0.48 0.378% * 0.0824% (0.27 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 16.41 +/- 0.35 0.022% * 0.2805% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 12.28 +/- 0.57 0.128% * 0.0434% (0.14 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 16.04 +/- 0.37 0.025% * 0.1479% (0.49 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 15.20 +/- 0.73 0.035% * 0.0844% (0.28 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.33 +/- 0.34 0.049% * 0.0248% (0.08 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 17.89 +/- 0.24 0.013% * 0.0845% (0.28 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.35 +/- 0.64 0.011% * 0.0893% (0.29 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 20.96 +/- 0.28 0.005% * 0.1720% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 16.08 +/- 1.08 0.027% * 0.0304% (0.10 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.53 +/- 0.40 0.008% * 0.0648% (0.21 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 18.85 +/- 0.30 0.009% * 0.0505% (0.17 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 21.32 +/- 0.41 0.004% * 0.1037% (0.34 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 17.02 +/- 0.81 0.018% * 0.0223% (0.07 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 24.02 +/- 0.31 0.002% * 0.1479% (0.49 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.08 +/- 0.39 0.006% * 0.0434% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 21.19 +/- 0.32 0.005% * 0.0601% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 17.07 +/- 0.77 0.018% * 0.0138% (0.05 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 28.41 +/- 0.37 0.001% * 0.2875% (0.95 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 18.39 +/- 0.63 0.011% * 0.0177% (0.06 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 27.29 +/- 0.37 0.001% * 0.0758% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 29.13 +/- 0.28 0.001% * 0.0469% (0.15 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 210.7: * O T HA PRO 52 - HB3 PRO 52 2.30 +/- 0.00 99.817% * 99.3397% (1.00 5.98 210.69) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 7.55 +/- 0.45 0.086% * 0.2150% (0.65 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 7.59 +/- 0.32 0.080% * 0.1026% (0.31 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 12.79 +/- 0.29 0.003% * 0.0658% (0.20 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 10.98 +/- 0.51 0.009% * 0.0118% (0.04 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 13.08 +/- 0.29 0.003% * 0.0201% (0.06 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 16.84 +/- 0.35 0.001% * 0.0381% (0.11 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.27 +/- 0.36 0.000% * 0.1748% (0.53 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 19.64 +/- 0.42 0.000% * 0.0247% (0.07 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 17.87 +/- 0.32 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 210.7: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.6079% (1.00 5.91 210.69) = 100.000% kept HB2 ASP- 62 - HB3 PRO 52 17.81 +/- 0.41 0.000% * 0.1907% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HB3 PRO 52 17.59 +/- 0.53 0.000% * 0.1264% (0.38 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 15.29 +/- 0.36 0.000% * 0.0386% (0.11 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 14.74 +/- 0.55 0.000% * 0.0145% (0.04 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 24.92 +/- 0.39 0.000% * 0.0219% (0.06 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 210.7: * O T HG2 PRO 52 - HB3 PRO 52 2.31 +/- 0.00 99.767% * 98.5267% (1.00 6.00 210.69) = 100.000% kept HG2 MET 92 - HB3 PRO 52 8.77 +/- 0.44 0.035% * 0.2125% (0.65 0.02 0.02) = 0.000% HB2 GLU- 79 - QB LYS+ 81 6.84 +/- 0.29 0.152% * 0.0302% (0.09 0.02 1.50) = 0.000% QG GLU- 114 - HB3 PRO 52 10.44 +/- 0.65 0.013% * 0.2385% (0.73 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 9.14 +/- 0.39 0.027% * 0.0244% (0.07 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 17.21 +/- 0.36 0.001% * 0.2630% (0.80 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 13.64 +/- 0.38 0.002% * 0.0377% (0.11 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 15.17 +/- 0.39 0.001% * 0.0507% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 14.62 +/- 0.55 0.002% * 0.0356% (0.11 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 17.60 +/- 0.46 0.001% * 0.0274% (0.08 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.47 +/- 0.56 0.000% * 0.3107% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 34.44 +/- 0.51 0.000% * 0.2125% (0.65 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.46 +/- 0.64 0.000% * 0.0244% (0.07 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 24.89 +/- 0.56 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 210.7: * O T HG3 PRO 52 - HB3 PRO 52 2.96 +/- 0.00 99.471% * 98.4952% (1.00 6.00 210.69) = 100.000% kept T HB2 PRO 93 - HB3 PRO 52 7.75 +/- 0.07 0.307% * 0.1014% (0.31 0.02 6.95) = 0.000% T HG2 PRO 58 - HB3 PRO 52 13.10 +/- 0.33 0.013% * 0.3284% (1.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 8.75 +/- 0.87 0.183% * 0.0058% (0.02 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 13.42 +/- 0.35 0.012% * 0.0377% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 13.97 +/- 0.29 0.009% * 0.0116% (0.04 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 29.36 +/- 1.51 0.000% * 0.3255% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 23.30 +/- 1.23 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 16.95 +/- 0.54 0.003% * 0.0075% (0.02 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 27.64 +/- 0.54 0.000% * 0.1233% (0.38 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 23.93 +/- 0.41 0.000% * 0.0377% (0.11 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 26.95 +/- 0.33 0.000% * 0.0650% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 25.06 +/- 1.53 0.000% * 0.0373% (0.11 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 36.78 +/- 2.83 0.000% * 0.3219% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 31.98 +/- 2.46 0.000% * 0.0369% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.84 +/- 0.38 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 210.7: * O T HD2 PRO 52 - HB3 PRO 52 3.76 +/- 0.25 48.697% * 98.1792% (1.00 6.56 210.69) = 99.983% kept QB SER 85 - QB LYS+ 81 3.92 +/- 0.27 38.404% * 0.0167% (0.06 0.02 0.02) = 0.013% HB2 SER 82 - QB LYS+ 81 4.96 +/- 0.65 12.443% * 0.0117% (0.04 0.02 11.88) = 0.003% HA SER 48 - HB3 PRO 52 11.89 +/- 0.05 0.048% * 0.2173% (0.73 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 81 8.99 +/- 0.28 0.262% * 0.0317% (0.11 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 81 10.63 +/- 0.18 0.095% * 0.0249% (0.08 0.02 0.02) = 0.000% HA ALA 88 - HB3 PRO 52 16.92 +/- 0.36 0.006% * 0.2762% (0.92 0.02 0.02) = 0.000% QB SER 85 - HB3 PRO 52 16.44 +/- 0.39 0.007% * 0.1457% (0.49 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 81 13.90 +/- 0.38 0.019% * 0.0343% (0.11 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 19.60 +/- 0.23 0.002% * 0.0832% (0.28 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 22.63 +/- 0.28 0.001% * 0.1694% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 21.97 +/- 0.44 0.001% * 0.1021% (0.34 0.02 0.02) = 0.000% T HA GLN 32 - QB LYS+ 81 19.33 +/- 0.40 0.003% * 0.0325% (0.11 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 25.73 +/- 0.31 0.000% * 0.1457% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 22.41 +/- 0.38 0.001% * 0.0592% (0.20 0.02 0.02) = 0.000% T HA GLN 32 - HB3 PRO 52 29.89 +/- 0.36 0.000% * 0.2831% (0.95 0.02 0.02) = 0.000% T HA GLU- 29 - QB LYS+ 81 17.53 +/- 0.31 0.005% * 0.0086% (0.03 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 18.83 +/- 0.20 0.003% * 0.0095% (0.03 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 28.74 +/- 0.34 0.000% * 0.0746% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.43 +/- 0.31 0.001% * 0.0194% (0.06 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.86 +/- 0.20 0.000% * 0.0167% (0.06 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 30.73 +/- 0.27 0.000% * 0.0462% (0.15 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.80 +/- 0.40 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 29.00 +/- 0.36 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 9 structures by 0.21 A, kept and volume modified. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 210.7: * O T HA PRO 52 - HG2 PRO 52 3.88 +/- 0.00 94.373% * 99.4413% (1.00 5.98 210.69) = 99.993% kept HA ALA 91 - HG2 PRO 52 6.36 +/- 0.31 5.045% * 0.1027% (0.31 0.02 0.02) = 0.006% HA LYS+ 111 - HG2 PRO 52 9.29 +/- 0.38 0.519% * 0.2152% (0.65 0.02 0.02) = 0.001% HA VAL 107 - HG2 PRO 52 13.28 +/- 0.28 0.059% * 0.0658% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 20.94 +/- 0.30 0.004% * 0.1750% (0.53 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 210.7: * O T HB2 PRO 52 - HG2 PRO 52 2.80 +/- 0.00 99.997% * 99.6826% (1.00 5.91 210.69) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 17.02 +/- 0.46 0.002% * 0.1265% (0.38 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 18.90 +/- 0.41 0.001% * 0.1909% (0.57 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 210.7: * O T HB3 PRO 52 - HG2 PRO 52 2.31 +/- 0.00 99.739% * 98.0815% (1.00 6.00 210.69) = 100.000% kept HG2 PRO 93 - HG2 PRO 52 6.40 +/- 0.10 0.220% * 0.1009% (0.31 0.02 6.95) = 0.000% HG2 ARG+ 54 - HG2 PRO 52 8.94 +/- 0.22 0.030% * 0.1227% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.14 +/- 0.58 0.008% * 0.0647% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 13.64 +/- 0.38 0.002% * 0.0504% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 20.98 +/- 0.54 0.000% * 0.2932% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 20.31 +/- 0.27 0.000% * 0.1851% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 18.96 +/- 0.38 0.000% * 0.1115% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.76 +/- 1.04 0.000% * 0.2499% (0.76 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 25.03 +/- 0.47 0.000% * 0.3270% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 21.82 +/- 0.43 0.000% * 0.1344% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 24.94 +/- 0.25 0.000% * 0.0815% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 28.38 +/- 0.35 0.000% * 0.1466% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 23.92 +/- 0.52 0.000% * 0.0504% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 210.7: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.983% * 98.6812% (1.00 6.00 210.69) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 7.50 +/- 0.05 0.016% * 0.1016% (0.31 0.02 6.95) = 0.000% T HG2 PRO 58 - HG2 PRO 52 14.66 +/- 0.36 0.000% * 0.3291% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 28.90 +/- 1.55 0.000% * 0.3262% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 21.44 +/- 1.22 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 27.92 +/- 0.52 0.000% * 0.1235% (0.38 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 25.88 +/- 0.32 0.000% * 0.0651% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 36.48 +/- 2.72 0.000% * 0.3226% (0.98 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 210.7: * O T HD2 PRO 52 - HG2 PRO 52 2.56 +/- 0.28 99.961% * 98.3939% (1.00 6.56 210.69) = 100.000% kept HA SER 48 - HG2 PRO 52 10.09 +/- 0.07 0.032% * 0.2178% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 15.50 +/- 0.33 0.002% * 0.2768% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 14.70 +/- 0.39 0.003% * 0.1460% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 19.92 +/- 0.47 0.001% * 0.1023% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.25 +/- 0.19 0.001% * 0.0834% (0.28 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 23.10 +/- 0.29 0.000% * 0.1698% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 28.79 +/- 0.32 0.000% * 0.2837% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.86 +/- 0.29 0.000% * 0.1460% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 23.76 +/- 0.36 0.000% * 0.0593% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 27.45 +/- 0.30 0.000% * 0.0748% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 29.84 +/- 0.23 0.000% * 0.0463% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 210.7: * O T HA PRO 52 - HG3 PRO 52 3.97 +/- 0.00 94.490% * 98.7285% (1.00 5.98 210.69) = 99.993% kept HA ALA 91 - HG3 PRO 52 6.67 +/- 0.27 4.331% * 0.1020% (0.31 0.02 0.02) = 0.005% HA LYS+ 111 - HG3 PRO 52 9.13 +/- 0.29 0.653% * 0.2137% (0.65 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 58 10.78 +/- 0.32 0.241% * 0.1730% (0.52 0.02 0.02) = 0.000% T HA PRO 52 - HG2 PRO 58 11.79 +/- 0.28 0.140% * 0.2675% (0.81 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 12.63 +/- 0.23 0.092% * 0.0654% (0.20 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 14.92 +/- 0.25 0.034% * 0.0529% (0.16 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 19.52 +/- 0.33 0.007% * 0.1738% (0.53 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 18.27 +/- 0.31 0.010% * 0.0825% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 23.92 +/- 0.38 0.002% * 0.1407% (0.43 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 210.7: * O T HB2 PRO 52 - HG3 PRO 52 2.31 +/- 0.00 99.853% * 99.1570% (1.00 5.91 210.69) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 7.04 +/- 0.55 0.140% * 0.1537% (0.46 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 11.99 +/- 0.36 0.005% * 0.2715% (0.81 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 15.99 +/- 0.41 0.001% * 0.1259% (0.38 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.49 +/- 0.42 0.001% * 0.1899% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 19.97 +/- 0.56 0.000% * 0.1019% (0.30 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 210.7: * O T HB3 PRO 52 - HG3 PRO 52 2.96 +/- 0.00 94.828% * 96.3295% (1.00 6.00 210.69) = 99.994% kept T HG2 PRO 93 - HG3 PRO 52 4.87 +/- 0.10 4.772% * 0.0991% (0.31 0.02 6.95) = 0.005% HG2 ARG+ 54 - HG3 PRO 52 8.33 +/- 0.21 0.191% * 0.1206% (0.38 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 9.95 +/- 0.31 0.067% * 0.0803% (0.25 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.99 +/- 0.16 0.036% * 0.1472% (0.46 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 PRO 58 13.10 +/- 0.33 0.013% * 0.2600% (0.81 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 11.35 +/- 0.43 0.031% * 0.0976% (0.30 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.41 +/- 0.50 0.030% * 0.0636% (0.20 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 14.49 +/- 0.39 0.007% * 0.2600% (0.81 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 13.42 +/- 0.35 0.011% * 0.0496% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 19.99 +/- 0.55 0.001% * 0.2881% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 16.65 +/- 0.20 0.003% * 0.0887% (0.28 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 18.98 +/- 0.26 0.001% * 0.1819% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 17.87 +/- 0.35 0.002% * 0.1096% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 21.30 +/- 1.00 0.001% * 0.2455% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 19.07 +/- 0.13 0.001% * 0.1166% (0.36 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 22.76 +/- 0.77 0.000% * 0.2332% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 22.12 +/- 0.48 0.001% * 0.1987% (0.62 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 23.98 +/- 0.44 0.000% * 0.3212% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 20.98 +/- 0.39 0.001% * 0.1321% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 23.62 +/- 0.32 0.000% * 0.1069% (0.33 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 23.55 +/- 0.25 0.000% * 0.0801% (0.25 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 22.36 +/- 0.42 0.001% * 0.0515% (0.16 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 26.74 +/- 0.33 0.000% * 0.1440% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 23.09 +/- 0.44 0.000% * 0.0496% (0.15 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 24.24 +/- 0.45 0.000% * 0.0648% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 23.93 +/- 0.41 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 24.12 +/- 0.32 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.996, support = 5.98, residual support = 209.9: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 95.800% * 90.1506% (1.00 6.00 210.69) = 99.640% kept O T HB2 PRO 58 - HG2 PRO 58 2.96 +/- 0.00 4.158% * 7.5105% (0.12 4.00 135.00) = 0.360% HG2 MET 92 - HG3 PRO 52 6.50 +/- 0.30 0.039% * 0.1945% (0.65 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.03 +/- 0.64 0.002% * 0.2183% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 11.91 +/- 0.97 0.001% * 0.1767% (0.59 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 14.30 +/- 0.35 0.000% * 0.2407% (0.80 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 14.66 +/- 0.36 0.000% * 0.2434% (0.81 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 17.39 +/- 0.43 0.000% * 0.1574% (0.52 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 15.31 +/- 0.50 0.000% * 0.0464% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 23.49 +/- 0.57 0.000% * 0.1949% (0.65 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 26.56 +/- 0.55 0.000% * 0.2844% (0.95 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 32.84 +/- 0.46 0.000% * 0.2302% (0.77 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 32.08 +/- 0.45 0.000% * 0.1945% (0.65 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 32.80 +/- 1.18 0.000% * 0.1574% (0.52 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 210.7: * O T HD2 PRO 52 - HG3 PRO 52 2.64 +/- 0.30 99.909% * 96.8987% (1.00 6.56 210.69) = 100.000% kept HA SER 48 - HG3 PRO 52 9.36 +/- 0.06 0.060% * 0.2145% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 PRO 58 14.49 +/- 0.70 0.004% * 0.2391% (0.81 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 13.51 +/- 0.15 0.007% * 0.1354% (0.46 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.32 +/- 0.32 0.003% * 0.2726% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 14.51 +/- 0.37 0.004% * 0.1438% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 14.42 +/- 0.16 0.005% * 0.0473% (0.16 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 15.63 +/- 0.32 0.003% * 0.0665% (0.23 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 17.79 +/- 0.41 0.001% * 0.1164% (0.39 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 19.11 +/- 0.46 0.001% * 0.1736% (0.59 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 17.51 +/- 0.19 0.001% * 0.0821% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 19.39 +/- 0.45 0.001% * 0.1007% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 21.43 +/- 0.29 0.000% * 0.1672% (0.57 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 25.24 +/- 0.33 0.000% * 0.2207% (0.75 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 24.13 +/- 0.28 0.000% * 0.1438% (0.49 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 27.44 +/- 0.31 0.000% * 0.2794% (0.95 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 24.48 +/- 0.37 0.000% * 0.1164% (0.39 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.78 +/- 0.31 0.000% * 0.0584% (0.20 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 30.16 +/- 0.29 0.000% * 0.2262% (0.77 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 26.04 +/- 0.31 0.000% * 0.0736% (0.25 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 29.67 +/- 0.52 0.000% * 0.0816% (0.28 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 29.37 +/- 0.33 0.000% * 0.0596% (0.20 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 28.33 +/- 0.23 0.000% * 0.0456% (0.15 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 29.09 +/- 0.33 0.000% * 0.0369% (0.12 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYSS 53 - HA CYSS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 38.4: * O T HB2 CYSS 53 - HA CYSS 53 2.82 +/- 0.18 97.541% * 97.9889% (1.00 2.96 38.42) = 99.989% kept HD3 PRO 52 - HA CYSS 53 5.47 +/- 0.66 2.010% * 0.4552% (0.69 0.02 49.56) = 0.010% HD2 PRO 58 - HA CYSS 53 7.43 +/- 0.53 0.446% * 0.3487% (0.53 0.02 0.02) = 0.002% HA VAL 83 - HA CYSS 53 19.67 +/- 0.28 0.001% * 0.2971% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HA CYSS 53 22.35 +/- 0.29 0.000% * 0.5065% (0.76 0.02 0.02) = 0.000% T HB3 SER 82 - HA CYSS 53 21.33 +/- 0.37 0.001% * 0.1312% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HA CYSS 53 27.12 +/- 0.28 0.000% * 0.2725% (0.41 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 2.93, residual support = 35.5: * O T HB3 CYSS 53 - HA CYSS 53 2.33 +/- 0.09 81.829% * 68.0116% (1.00 3.06 38.42) = 91.975% kept HD3 PRO 93 - HA CYSS 53 3.09 +/- 0.21 15.901% * 30.4815% (0.95 1.45 1.54) = 8.010% kept QB PHE 55 - HA CYSS 53 4.28 +/- 0.14 2.184% * 0.3858% (0.87 0.02 0.02) = 0.014% HD2 ARG+ 54 - HA CYSS 53 7.65 +/- 0.56 0.072% * 0.4408% (0.99 0.02 29.61) = 0.001% HB2 PHE 59 - HA CYSS 53 10.05 +/- 0.22 0.013% * 0.2697% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HA CYSS 53 20.55 +/- 0.25 0.000% * 0.4105% (0.92 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 38.4: * O T HA CYSS 53 - HB2 CYSS 53 2.82 +/- 0.18 99.993% * 98.3742% (1.00 2.96 38.42) = 100.000% kept HA ILE 19 - HB2 CYSS 53 16.08 +/- 0.35 0.003% * 0.5967% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYSS 53 16.89 +/- 0.67 0.002% * 0.1317% (0.20 0.02 0.02) = 0.000% HA THR 26 - HB2 CYSS 53 21.90 +/- 0.70 0.000% * 0.3239% (0.49 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYSS 53 23.50 +/- 0.87 0.000% * 0.4570% (0.69 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYSS 53 19.78 +/- 0.87 0.001% * 0.1165% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 533 (3.83, 3.83, 34.62 ppm): 1 diagonal assignment: * HB2 CYSS 53 - HB2 CYSS 53 (1.00) kept Peak 534 (3.34, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.11, residual support = 38.4: * O T HB3 CYSS 53 - HB2 CYSS 53 1.75 +/- 0.00 98.665% * 97.2877% (1.00 3.11 38.42) = 99.992% kept HD3 PRO 93 - HB2 CYSS 53 4.05 +/- 0.79 1.263% * 0.5920% (0.95 0.02 1.54) = 0.008% QB PHE 55 - HB2 CYSS 53 6.19 +/- 0.11 0.051% * 0.5428% (0.87 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYSS 53 7.36 +/- 0.54 0.021% * 0.6203% (0.99 0.02 29.61) = 0.000% HB2 PHE 59 - HB2 CYSS 53 12.47 +/- 0.22 0.001% * 0.3796% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYSS 53 21.88 +/- 0.29 0.000% * 0.5777% (0.92 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.06, residual support = 38.4: * O T HA CYSS 53 - HB3 CYSS 53 2.33 +/- 0.09 99.997% * 98.4273% (1.00 3.06 38.42) = 100.000% kept HA ILE 19 - HB3 CYSS 53 14.90 +/- 0.35 0.001% * 0.5772% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYSS 53 16.10 +/- 0.58 0.001% * 0.1274% (0.20 0.02 0.02) = 0.000% HA THR 26 - HB3 CYSS 53 21.25 +/- 0.59 0.000% * 0.3133% (0.49 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYSS 53 23.10 +/- 0.70 0.000% * 0.4421% (0.69 0.02 0.02) = 0.000% HA SER 82 - HB3 CYSS 53 20.13 +/- 0.53 0.000% * 0.1127% (0.18 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 536 (3.83, 3.34, 34.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.11, residual support = 38.4: * O T HB2 CYSS 53 - HB3 CYSS 53 1.75 +/- 0.00 99.897% * 98.0854% (1.00 3.11 38.42) = 100.000% kept HD3 PRO 52 - HB3 CYSS 53 6.09 +/- 0.92 0.085% * 0.4334% (0.69 0.02 49.56) = 0.000% HD2 PRO 58 - HB3 CYSS 53 7.83 +/- 0.66 0.018% * 0.3319% (0.53 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYSS 53 19.14 +/- 0.58 0.000% * 0.2829% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYSS 53 21.14 +/- 0.43 0.000% * 0.4822% (0.76 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYSS 53 20.57 +/- 0.58 0.000% * 0.1249% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYSS 53 27.01 +/- 0.45 0.000% * 0.2594% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYSS 53 - HB3 CYSS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 164.4: * O T HB2 ARG+ 54 - HA ARG+ 54 2.83 +/- 0.03 98.429% * 97.0789% (1.00 5.00 164.40) = 99.998% kept HB ILE 119 - HA LEU 115 5.85 +/- 0.28 1.343% * 0.1037% (0.27 0.02 13.31) = 0.001% HB2 PRO 93 - HA ARG+ 54 9.24 +/- 0.22 0.082% * 0.3371% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 9.39 +/- 0.45 0.078% * 0.1185% (0.30 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 9.89 +/- 0.41 0.056% * 0.1037% (0.27 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 16.74 +/- 0.48 0.002% * 0.3852% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 17.93 +/- 0.26 0.002% * 0.3371% (0.87 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 15.81 +/- 0.20 0.003% * 0.1196% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 23.32 +/- 0.43 0.000% * 0.3371% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 22.06 +/- 0.44 0.000% * 0.2200% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 19.91 +/- 0.32 0.001% * 0.1037% (0.27 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 20.32 +/- 0.31 0.001% * 0.0677% (0.17 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 22.08 +/- 0.34 0.000% * 0.0958% (0.25 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.34 +/- 0.60 0.001% * 0.0266% (0.07 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 23.45 +/- 1.05 0.000% * 0.0865% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 32.68 +/- 0.35 0.000% * 0.3112% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 25.69 +/- 1.62 0.000% * 0.0600% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 24.53 +/- 1.09 0.000% * 0.0185% (0.05 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 32.46 +/- 3.35 0.000% * 0.0681% (0.18 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 31.21 +/- 2.83 0.000% * 0.0209% (0.05 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 164.4: * O T HG2 ARG+ 54 - HA ARG+ 54 2.54 +/- 0.21 99.268% * 95.6863% (1.00 4.98 164.40) = 99.999% kept HB ILE 56 - HA ARG+ 54 6.85 +/- 0.17 0.288% * 0.1580% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.81 +/- 0.23 0.132% * 0.1180% (0.31 0.02 0.02) = 0.000% T HB3 PRO 52 - HA ARG+ 54 8.05 +/- 0.09 0.106% * 0.1443% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.94 +/- 0.21 0.059% * 0.0988% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 8.04 +/- 0.20 0.109% * 0.0486% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.87 +/- 0.46 0.018% * 0.0444% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.67 +/- 0.36 0.003% * 0.1180% (0.31 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 13.46 +/- 0.45 0.005% * 0.0444% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 18.71 +/- 0.21 0.001% * 0.3211% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 19.29 +/- 0.46 0.001% * 0.3548% (0.92 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 19.19 +/- 0.36 0.001% * 0.3334% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 16.91 +/- 0.58 0.001% * 0.1092% (0.28 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.65 +/- 0.36 0.000% * 0.3835% (1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 17.06 +/- 0.23 0.001% * 0.1183% (0.31 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 18.12 +/- 0.56 0.001% * 0.1172% (0.30 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.50 +/- 0.60 0.003% * 0.0207% (0.05 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 24.81 +/- 0.28 0.000% * 0.3810% (0.99 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 25.05 +/- 0.42 0.000% * 0.3709% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 25.80 +/- 0.38 0.000% * 0.3835% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.33 +/- 0.47 0.000% * 0.1141% (0.30 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 21.38 +/- 0.39 0.000% * 0.1026% (0.27 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 22.68 +/- 0.41 0.000% * 0.1443% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 23.36 +/- 0.46 0.000% * 0.0593% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 24.59 +/- 0.72 0.000% * 0.0673% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 20.44 +/- 0.36 0.000% * 0.0182% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 23.54 +/- 0.64 0.000% * 0.0329% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 32.86 +/- 0.49 0.000% * 0.1069% (0.28 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 4.43, residual support = 137.4: * T HD2 ARG+ 54 - HA ARG+ 54 3.32 +/- 0.99 72.722% * 39.1666% (1.00 4.56 164.40) = 81.333% kept HB3 CYSS 53 - HA ARG+ 54 4.91 +/- 0.25 12.668% * 32.6145% (0.99 3.83 29.61) = 11.798% kept QB PHE 55 - HA ARG+ 54 5.13 +/- 0.10 8.718% * 27.5562% (0.80 4.00 2.63) = 6.860% kept HD3 PRO 93 - HA ARG+ 54 7.37 +/- 0.23 1.032% * 0.1542% (0.90 0.02 0.02) = 0.005% HB2 PHE 59 - HA LEU 115 5.75 +/- 0.25 4.473% * 0.0278% (0.16 0.02 22.91) = 0.004% QB PHE 55 - HA LEU 115 9.70 +/- 0.24 0.207% * 0.0424% (0.25 0.02 0.02) = 0.000% HB2 PHE 59 - HA ARG+ 54 11.48 +/- 0.16 0.070% * 0.0905% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.04 +/- 0.41 0.057% * 0.0474% (0.28 0.02 0.02) = 0.000% HB3 CYSS 53 - HA LEU 115 13.05 +/- 0.34 0.034% * 0.0524% (0.30 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 15.38 +/- 0.46 0.012% * 0.0459% (0.27 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 17.23 +/- 0.85 0.005% * 0.0529% (0.31 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 22.26 +/- 0.32 0.001% * 0.1491% (0.87 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.11, 2.05, 30.44 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 164.4: * O T HA ARG+ 54 - HB2 ARG+ 54 2.83 +/- 0.03 99.971% * 97.8066% (1.00 5.00 164.40) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 15.81 +/- 0.20 0.003% * 0.2375% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 12.88 +/- 1.15 0.013% * 0.0258% (0.07 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 20.86 +/- 0.63 0.001% * 0.2533% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.98 +/- 0.46 0.002% * 0.0686% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.03 +/- 1.44 0.002% * 0.0372% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 17.25 +/- 1.34 0.002% * 0.0303% (0.08 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 18.99 +/- 2.49 0.002% * 0.0170% (0.04 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 29.84 +/- 0.39 0.000% * 0.3838% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 21.57 +/- 3.59 0.001% * 0.0199% (0.05 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 28.56 +/- 0.63 0.000% * 0.2533% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 30.29 +/- 0.40 0.000% * 0.1755% (0.45 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 25.41 +/- 1.35 0.000% * 0.0564% (0.14 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 25.69 +/- 1.62 0.000% * 0.0576% (0.15 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 24.13 +/- 2.97 0.000% * 0.0245% (0.06 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 24.53 +/- 1.09 0.000% * 0.0349% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 26.14 +/- 1.71 0.000% * 0.0372% (0.10 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 23.08 +/- 1.42 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 32.29 +/- 1.56 0.000% * 0.1089% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 36.55 +/- 0.41 0.000% * 0.2060% (0.53 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 28.89 +/- 3.17 0.000% * 0.0371% (0.09 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 32.46 +/- 3.35 0.000% * 0.0379% (0.10 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 31.21 +/- 2.83 0.000% * 0.0230% (0.06 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 29.07 +/- 2.66 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 34.01 +/- 2.62 0.000% * 0.0245% (0.06 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 28.90 +/- 1.07 0.000% * 0.0101% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 35.60 +/- 2.75 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 164.4: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.70 +/- 0.43 94.192% * 97.9030% (1.00 4.97 164.40) = 99.980% kept QB PHE 55 - HB2 ARG+ 54 4.68 +/- 0.24 4.834% * 0.3156% (0.80 0.02 2.63) = 0.017% HB3 CYSS 53 - HB2 ARG+ 54 6.97 +/- 0.43 0.674% * 0.3906% (0.99 0.02 29.61) = 0.003% T HD3 PRO 93 - HB2 ARG+ 54 8.04 +/- 0.48 0.274% * 0.3534% (0.90 0.02 0.02) = 0.001% HB2 PHE 59 - HB2 ARG+ 54 12.85 +/- 0.32 0.010% * 0.2073% (0.53 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 13.43 +/- 1.08 0.011% * 0.0503% (0.13 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 18.11 +/- 3.25 0.003% * 0.0331% (0.08 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 24.61 +/- 0.29 0.000% * 0.3419% (0.87 0.02 0.02) = 0.000% HB3 CYSS 53 - HB2 GLU- 14 22.69 +/- 1.59 0.000% * 0.0574% (0.15 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 23.08 +/- 1.22 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.90 +/- 1.30 0.000% * 0.0464% (0.12 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 25.60 +/- 1.52 0.000% * 0.0520% (0.13 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 28.29 +/- 2.21 0.000% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 CYSS 53 - HG2 MET 11 30.05 +/- 2.92 0.000% * 0.0378% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 29.33 +/- 3.28 0.000% * 0.0200% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 31.13 +/- 2.80 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 33.19 +/- 2.74 0.000% * 0.0342% (0.09 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 34.84 +/- 3.27 0.000% * 0.0381% (0.10 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.11, 3.34, 43.59 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.56, residual support = 164.4: * T HA ARG+ 54 - HD2 ARG+ 54 3.32 +/- 0.99 99.980% * 98.1439% (1.00 4.56 164.40) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 17.23 +/- 0.85 0.010% * 0.2613% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 21.88 +/- 0.52 0.003% * 0.2787% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 19.65 +/- 0.70 0.005% * 0.0755% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 30.72 +/- 1.25 0.000% * 0.4223% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 29.27 +/- 0.99 0.000% * 0.2787% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 30.96 +/- 1.13 0.000% * 0.1932% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 33.49 +/- 1.79 0.000% * 0.1198% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 37.25 +/- 1.10 0.000% * 0.2267% (0.53 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 164.4: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.70 +/- 0.43 99.976% * 97.8292% (1.00 4.97 164.40) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 12.11 +/- 0.68 0.020% * 0.3416% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.80 +/- 0.68 0.001% * 0.3903% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 20.10 +/- 1.10 0.001% * 0.3416% (0.87 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 26.25 +/- 1.11 0.000% * 0.3416% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 24.91 +/- 1.10 0.000% * 0.2230% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 26.09 +/- 1.76 0.000% * 0.0877% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 35.69 +/- 0.95 0.000% * 0.3153% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 28.29 +/- 2.21 0.000% * 0.0608% (0.15 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 34.84 +/- 3.27 0.000% * 0.0690% (0.18 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.86, 3.34, 43.59 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 164.4: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.78 +/- 0.16 99.837% * 96.7078% (1.00 4.90 164.40) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 9.26 +/- 0.59 0.087% * 0.1480% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 9.42 +/- 0.83 0.073% * 0.1622% (0.41 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 21.10 +/- 0.79 0.001% * 0.3641% (0.92 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 20.76 +/- 0.52 0.001% * 0.3421% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 21.00 +/- 0.45 0.001% * 0.3295% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 23.45 +/- 0.94 0.000% * 0.3936% (1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 27.46 +/- 1.56 0.000% * 0.3909% (0.99 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 27.65 +/- 1.10 0.000% * 0.3807% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 28.58 +/- 0.76 0.000% * 0.3936% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 24.81 +/- 1.07 0.000% * 0.1480% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 26.26 +/- 1.05 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 27.46 +/- 0.95 0.000% * 0.0691% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 35.90 +/- 1.23 0.000% * 0.1097% (0.28 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 553 (3.34, 3.34, 43.59 ppm): 1 diagonal assignment: * HD2 ARG+ 54 - HD2 ARG+ 54 (1.00) kept Peak 554 (4.45, 4.45, 60.13 ppm): 2 diagonal assignments: * HA PHE 55 - HA PHE 55 (1.00) kept HA VAL 42 - HA VAL 42 (0.13) kept Peak 555 (3.33, 4.45, 60.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 20.1: * O T QB PHE 55 - HA PHE 55 2.55 +/- 0.04 98.748% * 96.7113% (1.00 3.43 20.09) = 99.994% kept HD2 ARG+ 54 - HA PHE 55 5.74 +/- 0.61 0.972% * 0.4510% (0.80 0.02 2.63) = 0.005% HB3 CYSS 53 - HA PHE 55 7.76 +/- 0.15 0.125% * 0.4885% (0.87 0.02 0.02) = 0.001% HD3 PRO 93 - HA PHE 55 8.02 +/- 0.21 0.103% * 0.5521% (0.98 0.02 0.02) = 0.001% HB2 PHE 59 - HA PHE 55 9.53 +/- 0.20 0.036% * 0.5051% (0.90 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.68 +/- 0.50 0.007% * 0.1314% (0.23 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 14.21 +/- 0.33 0.003% * 0.1189% (0.21 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 15.54 +/- 0.27 0.002% * 0.1299% (0.23 0.02 0.02) = 0.000% HB3 CYSS 53 - HA VAL 42 15.50 +/- 0.49 0.002% * 0.1150% (0.20 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.41 +/- 0.41 0.001% * 0.1325% (0.24 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 22.56 +/- 0.20 0.000% * 0.5582% (0.99 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 22.68 +/- 1.02 0.000% * 0.1061% (0.19 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.45, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 20.1: * O T HA PHE 55 - QB PHE 55 2.55 +/- 0.04 97.316% * 98.6332% (1.00 3.43 20.09) = 99.986% kept HA ALA 110 - QB PHE 55 4.69 +/- 0.30 2.679% * 0.4983% (0.87 0.02 0.47) = 0.014% HA GLN 90 - QB PHE 55 14.20 +/- 0.36 0.003% * 0.5434% (0.95 0.02 0.02) = 0.000% T HA VAL 42 - QB PHE 55 16.41 +/- 0.41 0.001% * 0.3252% (0.57 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 115.3: * O T HB ILE 56 - HA ILE 56 2.70 +/- 0.05 99.130% * 96.8515% (1.00 4.46 115.32) = 99.998% kept T HB3 PRO 58 - HA ILE 56 6.09 +/- 0.09 0.766% * 0.2113% (0.49 0.02 0.30) = 0.002% HG2 ARG+ 54 - HA ILE 56 8.80 +/- 0.19 0.084% * 0.1785% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 12.32 +/- 0.27 0.011% * 0.2982% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 15.10 +/- 0.27 0.003% * 0.3317% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 15.67 +/- 0.28 0.003% * 0.1946% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 18.61 +/- 0.43 0.001% * 0.2808% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 20.70 +/- 0.32 0.000% * 0.3152% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 22.22 +/- 0.26 0.000% * 0.3626% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 20.85 +/- 0.20 0.000% * 0.1481% (0.34 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 21.84 +/- 0.37 0.000% * 0.1629% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 23.55 +/- 0.38 0.000% * 0.2458% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 29.23 +/- 0.40 0.000% * 0.4189% (0.97 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.6, residual support = 115.3: * O QG2 ILE 56 - HA ILE 56 3.12 +/- 0.04 99.937% * 97.8879% (1.00 4.60 115.32) = 100.000% kept QB ALA 91 - HA ILE 56 11.50 +/- 0.25 0.040% * 0.3091% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 13.65 +/- 1.06 0.016% * 0.0842% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 19.67 +/- 0.16 0.002% * 0.4026% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 19.83 +/- 0.35 0.002% * 0.3091% (0.73 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 19.45 +/- 0.35 0.002% * 0.1597% (0.38 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 21.62 +/- 0.45 0.001% * 0.2754% (0.65 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 21.79 +/- 0.82 0.001% * 0.0745% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 30.72 +/- 0.51 0.000% * 0.4026% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 24.31 +/- 0.72 0.000% * 0.0948% (0.22 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 115.3: * O T QG1 ILE 56 - HA ILE 56 2.01 +/- 0.05 99.996% * 98.4308% (1.00 3.95 115.32) = 100.000% kept HB3 MET 92 - HA ILE 56 11.69 +/- 0.27 0.003% * 0.0987% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 17.61 +/- 0.24 0.000% * 0.3226% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - HA ILE 56 17.01 +/- 0.77 0.000% * 0.2428% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 17.62 +/- 0.22 0.000% * 0.1539% (0.31 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 22.55 +/- 0.63 0.000% * 0.4888% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 21.25 +/- 0.52 0.000% * 0.2624% (0.53 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 115.3: * O T HA ILE 56 - HB ILE 56 2.70 +/- 0.05 99.852% * 97.9117% (1.00 4.46 115.32) = 100.000% kept T HA PRO 58 - HB ILE 56 8.39 +/- 0.06 0.112% * 0.1220% (0.28 0.02 0.30) = 0.000% HA ASP- 113 - HB ILE 56 10.29 +/- 0.34 0.034% * 0.2839% (0.65 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.82 +/- 0.25 0.001% * 0.4301% (0.98 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 22.08 +/- 0.25 0.000% * 0.4151% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.80 +/- 0.40 0.000% * 0.1804% (0.41 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 20.99 +/- 0.50 0.000% * 0.1094% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 26.49 +/- 0.40 0.000% * 0.4379% (1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 27.21 +/- 1.28 0.000% * 0.1094% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 564 (1.88, 1.88, 41.57 ppm): 1 diagonal assignment: * HB ILE 56 - HB ILE 56 (1.00) kept Peak 565 (1.27, 1.88, 41.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 115.3: * O T QG2 ILE 56 - HB ILE 56 2.11 +/- 0.01 99.982% * 98.1961% (1.00 5.40 115.32) = 100.000% kept QB ALA 91 - HB ILE 56 9.28 +/- 0.24 0.014% * 0.2640% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 12.51 +/- 0.96 0.003% * 0.0719% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.69 +/- 0.32 0.000% * 0.3439% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 19.35 +/- 0.49 0.000% * 0.2640% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 20.48 +/- 0.56 0.000% * 0.2352% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 18.97 +/- 0.52 0.000% * 0.1364% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 21.17 +/- 0.83 0.000% * 0.0637% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 23.19 +/- 0.72 0.000% * 0.0809% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.62 +/- 0.67 0.000% * 0.3439% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.67, residual support = 115.3: * O T QG1 ILE 56 - HB ILE 56 2.47 +/- 0.06 99.958% * 98.6715% (1.00 4.67 115.32) = 100.000% kept HB3 MET 92 - HB ILE 56 9.33 +/- 0.28 0.036% * 0.0836% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 15.11 +/- 0.25 0.002% * 0.2731% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 15.09 +/- 0.78 0.002% * 0.2055% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 16.20 +/- 0.37 0.001% * 0.1303% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.37 +/- 0.60 0.000% * 0.4138% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 20.36 +/- 0.54 0.000% * 0.2221% (0.53 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.88, 1.27, 17.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 115.3: * O T HB ILE 56 - QG2 ILE 56 2.11 +/- 0.01 99.796% * 97.3850% (1.00 5.40 115.32) = 100.000% kept HB3 PRO 58 - QG2 ILE 56 6.82 +/- 0.23 0.091% * 0.1755% (0.49 0.02 0.30) = 0.000% HB2 MET 92 - QG2 ILE 56 7.85 +/- 0.28 0.039% * 0.2476% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 7.30 +/- 0.25 0.060% * 0.1482% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 10.95 +/- 0.31 0.005% * 0.2755% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.50 +/- 0.30 0.004% * 0.1616% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 13.33 +/- 0.34 0.002% * 0.2332% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 14.79 +/- 0.29 0.001% * 0.2618% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.71 +/- 0.31 0.001% * 0.3011% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 16.10 +/- 0.33 0.001% * 0.1353% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.34 +/- 0.34 0.000% * 0.2041% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 16.51 +/- 0.43 0.000% * 0.1230% (0.34 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 22.23 +/- 0.44 0.000% * 0.3479% (0.97 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.79, residual support = 115.3: * O T QG1 ILE 56 - QG2 ILE 56 2.15 +/- 0.11 99.899% * 98.7038% (1.00 4.79 115.32) = 100.000% kept HB3 MET 92 - QG2 ILE 56 7.10 +/- 0.27 0.090% * 0.0815% (0.20 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 11.85 +/- 0.24 0.004% * 0.2665% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 12.38 +/- 0.72 0.003% * 0.2005% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.83 +/- 0.25 0.004% * 0.1271% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.83 +/- 0.61 0.000% * 0.4038% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 16.14 +/- 0.48 0.001% * 0.2167% (0.53 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 115.3: * O T HA ILE 56 - QG1 ILE 56 2.01 +/- 0.05 99.790% * 97.6457% (1.00 3.95 115.32) = 100.000% kept HA PRO 58 - QG1 ILE 56 5.72 +/- 0.16 0.193% * 0.1376% (0.28 0.02 0.30) = 0.000% T HA ASP- 113 - QG1 ILE 56 8.75 +/- 0.43 0.016% * 0.3201% (0.65 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.64 +/- 0.24 0.001% * 0.4849% (0.98 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 18.80 +/- 0.20 0.000% * 0.4680% (0.95 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 17.46 +/- 0.31 0.000% * 0.2034% (0.41 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 17.36 +/- 0.55 0.000% * 0.1234% (0.25 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 22.95 +/- 0.31 0.000% * 0.4936% (1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 22.97 +/- 1.15 0.000% * 0.1234% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.67, residual support = 115.3: * O T HB ILE 56 - QG1 ILE 56 2.47 +/- 0.06 99.159% * 96.9898% (1.00 4.67 115.32) = 99.998% kept HB3 PRO 58 - QG1 ILE 56 5.58 +/- 0.14 0.775% * 0.2020% (0.49 0.02 0.30) = 0.002% HG2 ARG+ 54 - QG1 ILE 56 9.57 +/- 0.16 0.030% * 0.1706% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - QG1 ILE 56 10.83 +/- 0.29 0.014% * 0.2851% (0.69 0.02 0.02) = 0.000% T QB LYS+ 106 - QG1 ILE 56 11.87 +/- 0.25 0.008% * 0.3172% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 11.85 +/- 0.23 0.008% * 0.1861% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 15.87 +/- 0.41 0.001% * 0.2685% (0.65 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 18.38 +/- 0.37 0.001% * 0.3466% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 18.08 +/- 0.28 0.001% * 0.3014% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 17.06 +/- 0.42 0.001% * 0.1416% (0.34 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 17.52 +/- 0.33 0.001% * 0.1558% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 19.61 +/- 0.51 0.000% * 0.2350% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 24.07 +/- 0.46 0.000% * 0.4005% (0.97 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.79, residual support = 115.3: * O T QG2 ILE 56 - QG1 ILE 56 2.15 +/- 0.11 99.979% * 97.9711% (1.00 4.79 115.32) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.74 +/- 0.29 0.013% * 0.2969% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 11.40 +/- 1.18 0.006% * 0.0809% (0.20 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 16.03 +/- 0.29 0.001% * 0.3868% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 16.12 +/- 0.46 0.001% * 0.2969% (0.73 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.11 +/- 0.55 0.001% * 0.1535% (0.38 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 18.86 +/- 0.51 0.000% * 0.2645% (0.65 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 17.86 +/- 0.70 0.000% * 0.0716% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 19.58 +/- 0.67 0.000% * 0.0910% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 25.44 +/- 0.49 0.000% * 0.3868% (0.95 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 576 (1.72, 1.72, 31.79 ppm): 1 diagonal assignment: * QG1 ILE 56 - QG1 ILE 56 (1.00) kept Peak 583 (4.41, 3.81, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.86, support = 6.08, residual support = 118.0: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 33.740% * 91.7561% (0.95 6.70 135.00) = 87.358% kept HA ILE 56 - HD2 PRO 58 3.39 +/- 0.12 66.214% * 6.7663% (0.26 1.78 0.30) = 12.642% kept HA THR 46 - HD2 PRO 58 12.57 +/- 0.52 0.026% * 0.1660% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 14.06 +/- 0.29 0.013% * 0.1440% (0.50 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.76 +/- 0.27 0.002% * 0.2731% (0.94 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 18.43 +/- 0.32 0.003% * 0.1027% (0.36 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 22.54 +/- 0.24 0.001% * 0.2642% (0.91 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 25.48 +/- 1.39 0.000% * 0.2731% (0.94 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 24.38 +/- 0.32 0.000% * 0.0422% (0.15 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 29.94 +/- 0.39 0.000% * 0.1440% (0.50 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 28.53 +/- 0.27 0.000% * 0.0683% (0.24 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.0: * O T HB2 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 99.906% * 99.3473% (0.95 6.62 135.00) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 12.71 +/- 0.51 0.048% * 0.1700% (0.54 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 13.04 +/- 0.46 0.041% * 0.0463% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 18.90 +/- 0.27 0.004% * 0.2181% (0.69 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 28.93 +/- 0.64 0.000% * 0.1347% (0.42 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 31.00 +/- 0.52 0.000% * 0.0835% (0.26 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.788, support = 0.0199, residual support = 119.4: * O T HB3 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 87.684% * 12.9891% (0.79 0.02 135.00) = 88.385% kept HB ILE 56 - HD2 PRO 58 5.81 +/- 0.11 11.274% * 12.9891% (0.79 0.02 0.30) = 11.364% kept HG2 ARG+ 54 - HD2 PRO 58 8.83 +/- 0.38 0.949% * 2.3994% (0.15 0.02 0.02) = 0.177% HB2 MET 92 - HD2 PRO 58 14.55 +/- 0.46 0.047% * 15.0076% (0.91 0.02 0.02) = 0.054% QB LYS+ 106 - HD2 PRO 58 17.41 +/- 0.36 0.016% * 6.3931% (0.39 0.02 0.02) = 0.008% T HB3 GLN 30 - HD2 PRO 58 22.51 +/- 0.37 0.003% * 15.5508% (0.95 0.02 0.02) = 0.004% HB3 ASP- 105 - HD2 PRO 58 17.45 +/- 0.30 0.015% * 2.7234% (0.17 0.02 0.02) = 0.003% HB3 GLN 90 - HD2 PRO 58 21.45 +/- 0.44 0.004% * 4.7997% (0.29 0.02 0.02) = 0.002% QB LYS+ 81 - HD2 PRO 58 22.22 +/- 0.52 0.004% * 5.8364% (0.36 0.02 0.02) = 0.002% QB LYS+ 33 - HD2 PRO 58 23.47 +/- 0.44 0.003% * 3.8776% (0.24 0.02 0.02) = 0.001% T HB3 LYS+ 38 - HD2 PRO 58 29.70 +/- 0.36 0.001% * 14.7104% (0.89 0.02 0.02) = 0.001% HG3 MET 11 - HD2 PRO 58 29.28 +/- 3.15 0.001% * 2.7234% (0.17 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 20 structures by 0.20 A, eliminated. Peak unassigned. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.0: * O T HG2 PRO 58 - HD2 PRO 58 2.91 +/- 0.00 99.908% * 98.8029% (0.95 6.62 135.00) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 11.85 +/- 0.51 0.023% * 0.2987% (0.95 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 9.93 +/- 0.43 0.067% * 0.0922% (0.29 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.46 +/- 0.80 0.001% * 0.1121% (0.36 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 23.10 +/- 1.39 0.000% * 0.2961% (0.94 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 29.35 +/- 3.58 0.000% * 0.2928% (0.93 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 26.40 +/- 0.32 0.000% * 0.0591% (0.19 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 26.63 +/- 0.98 0.000% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.0: * O T HB2 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.996% * 99.2784% (1.00 5.98 135.00) = 100.000% kept T HB2 GLN 116 - HA PRO 58 13.36 +/- 0.47 0.003% * 0.1880% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 17.80 +/- 0.41 0.000% * 0.2411% (0.73 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 16.10 +/- 0.44 0.001% * 0.0512% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 27.34 +/- 0.66 0.000% * 0.1489% (0.45 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 30.53 +/- 0.60 0.000% * 0.0923% (0.28 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.18, residual support = 135.0: * O T HB3 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.860% * 97.8786% (0.84 6.18 135.00) = 100.000% kept T HB ILE 56 - HA PRO 58 8.39 +/- 0.06 0.119% * 0.3167% (0.84 0.02 0.30) = 0.000% HG2 ARG+ 54 - HA PRO 58 12.04 +/- 0.38 0.014% * 0.0585% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.79 +/- 0.47 0.002% * 0.3659% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 17.79 +/- 0.41 0.001% * 0.1559% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 21.34 +/- 0.48 0.000% * 0.3791% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 16.71 +/- 0.39 0.002% * 0.0664% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 21.80 +/- 0.54 0.000% * 0.0945% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 23.58 +/- 0.56 0.000% * 0.1423% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 27.55 +/- 0.41 0.000% * 0.3587% (0.95 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 23.42 +/- 0.44 0.000% * 0.1170% (0.31 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 26.19 +/- 3.26 0.000% * 0.0664% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.0: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.00 99.747% * 98.6772% (1.00 5.98 135.00) = 100.000% kept HB2 PRO 93 - HA PRO 58 11.48 +/- 0.44 0.179% * 0.1019% (0.31 0.02 0.02) = 0.000% T HG3 PRO 52 - HA PRO 58 14.72 +/- 0.48 0.040% * 0.3301% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.03 +/- 0.89 0.025% * 0.1239% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 20.40 +/- 1.32 0.006% * 0.3272% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 26.27 +/- 3.72 0.002% * 0.3235% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 25.16 +/- 0.43 0.002% * 0.0653% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 26.79 +/- 0.95 0.001% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 135.0: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.867% * 99.1897% (0.95 6.70 135.00) = 100.000% kept HB2 CYSS 53 - HA PRO 58 11.64 +/- 0.64 0.131% * 0.1067% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 26.01 +/- 0.63 0.001% * 0.3066% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 27.02 +/- 0.45 0.001% * 0.3100% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 26.39 +/- 0.35 0.001% * 0.0870% (0.28 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.0: * O T HA PRO 58 - HB2 PRO 58 2.30 +/- 0.00 99.764% * 98.1366% (1.00 5.98 135.00) = 100.000% kept HA ILE 56 - HB2 PRO 58 6.34 +/- 0.11 0.231% * 0.0913% (0.28 0.02 0.30) = 0.000% HA GLN 17 - HB2 PRO 58 13.41 +/- 0.40 0.003% * 0.1727% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 15.55 +/- 0.60 0.001% * 0.1991% (0.61 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 19.11 +/- 0.37 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 16.70 +/- 0.40 0.001% * 0.1232% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 22.72 +/- 0.29 0.000% * 0.3168% (0.97 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 24.59 +/- 1.54 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 29.79 +/- 0.43 0.000% * 0.1727% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 24.78 +/- 0.38 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 29.06 +/- 0.35 0.000% * 0.0819% (0.25 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.0: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.992% * 96.9040% (0.84 4.19 135.00) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.81 +/- 0.08 0.006% * 0.4622% (0.84 0.02 0.30) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 11.93 +/- 0.53 0.001% * 0.0854% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.81 +/- 0.46 0.000% * 0.5340% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 18.89 +/- 0.32 0.000% * 0.2275% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 23.59 +/- 0.48 0.000% * 0.5533% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 18.14 +/- 0.29 0.000% * 0.0969% (0.18 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 24.89 +/- 0.56 0.000% * 0.2077% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 24.44 +/- 0.43 0.000% * 0.1708% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 29.60 +/- 0.41 0.000% * 0.5234% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 23.83 +/- 0.55 0.000% * 0.1380% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 27.97 +/- 3.48 0.000% * 0.0969% (0.18 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 135.0: * O T HG2 PRO 58 - HB2 PRO 58 2.96 +/- 0.00 99.976% * 98.0356% (1.00 4.00 135.00) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 15.31 +/- 0.50 0.005% * 0.4902% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 12.79 +/- 0.43 0.016% * 0.1513% (0.31 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.84 +/- 0.93 0.002% * 0.1840% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 22.50 +/- 1.33 0.001% * 0.4858% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 28.07 +/- 3.92 0.000% * 0.4805% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 27.19 +/- 0.42 0.000% * 0.0970% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 28.78 +/- 0.96 0.000% * 0.0756% (0.15 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.0: * O T HD2 PRO 58 - HB2 PRO 58 3.53 +/- 0.00 99.937% * 99.1789% (0.95 6.62 135.00) = 100.000% kept HB2 CYSS 53 - HB2 PRO 58 12.37 +/- 0.79 0.062% * 0.1081% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 27.84 +/- 0.59 0.000% * 0.3107% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 29.00 +/- 0.39 0.000% * 0.3142% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 28.49 +/- 0.33 0.000% * 0.0881% (0.28 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.18, residual support = 135.0: * O T HA PRO 58 - HB3 PRO 58 2.73 +/- 0.00 99.175% * 98.1965% (0.84 6.18 135.00) = 99.999% kept T HA ILE 56 - HB3 PRO 58 6.09 +/- 0.09 0.810% * 0.0883% (0.23 0.02 0.30) = 0.001% HA GLN 17 - HB3 PRO 58 13.55 +/- 0.39 0.007% * 0.1672% (0.44 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 15.71 +/- 0.48 0.003% * 0.1927% (0.51 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 15.15 +/- 0.39 0.003% * 0.1192% (0.31 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 19.05 +/- 0.36 0.001% * 0.3170% (0.83 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 21.81 +/- 0.25 0.000% * 0.3066% (0.81 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 24.73 +/- 1.46 0.000% * 0.3170% (0.83 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 29.18 +/- 0.42 0.000% * 0.1672% (0.44 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 23.80 +/- 0.30 0.000% * 0.0490% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 28.38 +/- 0.32 0.000% * 0.0792% (0.21 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.0: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.998% * 98.9743% (0.84 4.19 135.00) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 11.54 +/- 0.53 0.001% * 0.2673% (0.47 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 18.36 +/- 0.24 0.000% * 0.3428% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 16.60 +/- 0.38 0.000% * 0.0728% (0.13 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 28.12 +/- 0.65 0.000% * 0.2116% (0.37 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 32.85 +/- 0.53 0.000% * 0.1312% (0.23 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.0: * O T HG2 PRO 58 - HB3 PRO 58 2.31 +/- 0.00 99.994% * 98.1245% (0.84 4.19 135.00) = 100.000% kept HB2 PRO 93 - HB3 PRO 58 12.58 +/- 0.35 0.004% * 0.1444% (0.26 0.02 0.02) = 0.000% T HG3 PRO 52 - HB3 PRO 58 15.40 +/- 0.41 0.001% * 0.4680% (0.84 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 17.39 +/- 0.85 0.001% * 0.1756% (0.31 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 22.68 +/- 1.28 0.000% * 0.4639% (0.83 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 28.31 +/- 3.82 0.000% * 0.4587% (0.82 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 26.95 +/- 0.35 0.000% * 0.0926% (0.17 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 28.84 +/- 0.96 0.000% * 0.0722% (0.13 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 6.95, residual support = 135.0: * O T HD2 PRO 58 - HB3 PRO 58 4.12 +/- 0.00 99.882% * 99.2184% (0.79 6.95 135.00) = 100.000% kept HB2 CYSS 53 - HB3 PRO 58 12.89 +/- 0.63 0.115% * 0.1029% (0.28 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 27.61 +/- 0.47 0.001% * 0.2957% (0.82 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 28.03 +/- 0.31 0.001% * 0.2990% (0.83 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 27.69 +/- 0.29 0.001% * 0.0839% (0.23 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.999, support = 5.97, residual support = 134.9: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.00 51.362% * 96.4257% (1.00 5.98 135.00) = 99.905% kept HA ILE 56 - HG2 PRO 58 4.09 +/- 0.12 43.623% * 0.0897% (0.28 0.02 0.30) = 0.079% HA THR 46 - HG3 PRO 52 5.97 +/- 0.25 4.659% * 0.1584% (0.49 0.02 0.02) = 0.015% HA ILE 56 - HG3 PRO 52 9.55 +/- 0.26 0.270% * 0.0726% (0.23 0.02 0.02) = 0.000% T HA PRO 58 - HG3 PRO 52 14.72 +/- 0.48 0.020% * 0.2611% (0.81 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 14.59 +/- 0.39 0.021% * 0.1956% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.88 +/- 0.34 0.019% * 0.1697% (0.53 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 16.26 +/- 0.36 0.011% * 0.1211% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 20.39 +/- 0.32 0.003% * 0.3218% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 22.37 +/- 0.24 0.002% * 0.3113% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 19.86 +/- 0.27 0.003% * 0.1374% (0.43 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 23.52 +/- 0.27 0.001% * 0.2520% (0.78 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 24.20 +/- 0.22 0.001% * 0.2605% (0.81 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 26.23 +/- 1.36 0.001% * 0.3218% (1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 30.05 +/- 1.53 0.000% * 0.2605% (0.81 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.47 +/- 0.36 0.001% * 0.0980% (0.30 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 24.19 +/- 0.24 0.001% * 0.0498% (0.15 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 30.12 +/- 0.41 0.000% * 0.1697% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 24.31 +/- 0.18 0.001% * 0.0403% (0.12 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 31.21 +/- 0.28 0.000% * 0.1374% (0.43 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 27.59 +/- 0.28 0.000% * 0.0651% (0.20 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 28.84 +/- 0.27 0.000% * 0.0804% (0.25 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 5.62, residual support = 196.5: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 95.838% * 15.4737% (0.12 6.00 210.69) = 81.187% kept * O T HB2 PRO 58 - HG2 PRO 58 2.96 +/- 0.00 4.159% * 82.6192% (1.00 4.00 135.00) = 18.813% kept HB2 GLN 116 - HG2 PRO 58 10.56 +/- 0.55 0.002% * 0.2339% (0.57 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 15.31 +/- 0.50 0.000% * 0.3344% (0.81 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 16.49 +/- 0.47 0.000% * 0.1893% (0.46 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 18.42 +/- 0.16 0.000% * 0.3000% (0.73 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 14.66 +/- 0.36 0.000% * 0.0637% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.10 +/- 0.14 0.000% * 0.2428% (0.59 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 28.51 +/- 0.66 0.000% * 0.1852% (0.45 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 28.63 +/- 0.79 0.000% * 0.1499% (0.36 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 26.56 +/- 0.55 0.000% * 0.0930% (0.23 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 32.84 +/- 0.46 0.000% * 0.1149% (0.28 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.0: * O T HB3 PRO 58 - HG2 PRO 58 2.31 +/- 0.00 96.091% * 94.1908% (0.84 4.19 135.00) = 99.982% kept HB2 MET 92 - HG3 PRO 52 4.08 +/- 0.39 3.579% * 0.4202% (0.78 0.02 0.02) = 0.017% HB ILE 56 - HG2 PRO 58 6.58 +/- 0.10 0.178% * 0.4492% (0.84 0.02 0.30) = 0.001% HB ILE 56 - HG3 PRO 52 7.47 +/- 0.28 0.086% * 0.3637% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.33 +/- 0.21 0.044% * 0.0672% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.41 +/- 0.50 0.007% * 0.1344% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 11.35 +/- 0.43 0.007% * 0.0830% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 16.23 +/- 0.35 0.001% * 0.5190% (0.97 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 13.42 +/- 0.35 0.003% * 0.1634% (0.30 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 15.40 +/- 0.41 0.001% * 0.3637% (0.68 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.18 +/- 0.27 0.002% * 0.1790% (0.33 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 17.08 +/- 0.23 0.001% * 0.2211% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 20.92 +/- 0.23 0.000% * 0.4354% (0.81 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 16.65 +/- 0.20 0.001% * 0.0942% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 23.69 +/- 0.32 0.000% * 0.5378% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 17.87 +/- 0.35 0.000% * 0.0763% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 22.36 +/- 0.42 0.000% * 0.1660% (0.31 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 23.93 +/- 0.41 0.000% * 0.2019% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 29.52 +/- 0.41 0.000% * 0.5088% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 24.24 +/- 0.45 0.000% * 0.1341% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 23.55 +/- 0.25 0.000% * 0.1086% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 30.65 +/- 0.50 0.000% * 0.4119% (0.77 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 29.92 +/- 3.20 0.000% * 0.0942% (0.18 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 34.81 +/- 2.37 0.000% * 0.0763% (0.14 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 606 (2.08, 2.08, 28.60 ppm): 2 diagonal assignments: * HG2 PRO 58 - HG2 PRO 58 (1.00) kept HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 607 (3.81, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 6.61, residual support = 135.0: * O T HD2 PRO 58 - HG2 PRO 58 2.91 +/- 0.00 93.818% * 98.2869% (0.95 6.62 135.00) = 99.994% kept HB2 CYSS 53 - HG3 PRO 52 4.79 +/- 0.59 6.130% * 0.0867% (0.28 0.02 49.56) = 0.006% T HD2 PRO 58 - HG3 PRO 52 11.85 +/- 0.51 0.022% * 0.2406% (0.77 0.02 0.02) = 0.000% HB2 CYSS 53 - HG2 PRO 58 11.45 +/- 0.57 0.027% * 0.1071% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 17.89 +/- 0.23 0.002% * 0.2493% (0.79 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 26.87 +/- 0.38 0.000% * 0.3079% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 28.42 +/- 0.24 0.000% * 0.3113% (0.99 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 27.93 +/- 0.35 0.000% * 0.2521% (0.80 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 28.33 +/- 0.26 0.000% * 0.0873% (0.28 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 28.51 +/- 0.27 0.000% * 0.0707% (0.23 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.99, residual support = 56.2: * O T HB2 PHE 59 - HA PHE 59 2.36 +/- 0.02 99.962% * 97.6034% (1.00 2.99 56.19) = 100.000% kept QB PHE 55 - HA PHE 59 9.74 +/- 0.12 0.021% * 0.5864% (0.90 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 12.22 +/- 0.22 0.005% * 0.5461% (0.84 0.02 0.02) = 0.000% HB3 CYSS 53 - HA PHE 59 11.75 +/- 0.29 0.007% * 0.3966% (0.61 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.21 +/- 0.28 0.003% * 0.5235% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 14.58 +/- 1.35 0.002% * 0.3440% (0.53 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 56.2: * O T HB3 PHE 59 - HA PHE 59 3.01 +/- 0.02 99.999% * 99.7737% (1.00 3.95 56.19) = 100.000% kept HB3 TRP 49 - HA PHE 59 21.57 +/- 0.24 0.001% * 0.2263% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.99, residual support = 56.2: * O T HA PHE 59 - HB2 PHE 59 2.36 +/- 0.02 99.973% * 98.9286% (1.00 2.99 56.19) = 100.000% kept HA ASP- 113 - HB2 PHE 59 9.37 +/- 0.41 0.027% * 0.3752% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 22.07 +/- 0.32 0.000% * 0.4287% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 20.44 +/- 0.22 0.000% * 0.1652% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 25.59 +/- 0.30 0.000% * 0.1023% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.2: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.7400% (1.00 3.44 56.19) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 20.52 +/- 0.23 0.000% * 0.2600% (0.45 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 56.2: * O T HA PHE 59 - HB3 PHE 59 3.01 +/- 0.02 99.926% * 99.1888% (1.00 3.95 56.19) = 100.000% kept HA ASP- 113 - HB3 PHE 59 10.10 +/- 0.37 0.072% * 0.2841% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 21.17 +/- 0.32 0.001% * 0.3246% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 20.32 +/- 0.19 0.001% * 0.1251% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 25.18 +/- 0.26 0.000% * 0.0774% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 56.2: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.971% * 97.9133% (1.00 3.44 56.19) = 100.000% kept QB PHE 55 - HB3 PHE 59 7.18 +/- 0.11 0.021% * 0.5105% (0.90 0.02 0.02) = 0.000% HB3 CYSS 53 - HB3 PHE 59 9.39 +/- 0.24 0.004% * 0.3453% (0.61 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 10.35 +/- 0.28 0.002% * 0.4558% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.52 +/- 1.21 0.001% * 0.2995% (0.53 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.46 +/- 0.21 0.000% * 0.4755% (0.84 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.1: * O T HB2 PHE 60 - HA PHE 60 2.88 +/- 0.05 99.997% * 99.5069% (1.00 4.00 70.07) = 100.000% kept HB2 TRP 87 - HA PHE 60 16.42 +/- 0.29 0.003% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.1: * O T HB3 PHE 60 - HA PHE 60 2.88 +/- 0.18 99.961% * 98.9080% (1.00 4.00 70.07) = 100.000% kept HB2 PHE 97 - HA PHE 60 11.24 +/- 0.38 0.029% * 0.2602% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 14.27 +/- 0.80 0.007% * 0.4678% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 16.94 +/- 0.51 0.003% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 21.63 +/- 0.60 0.001% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.1: * O T HA PHE 60 - HB2 PHE 60 2.88 +/- 0.05 99.950% * 99.2051% (1.00 4.00 70.07) = 100.000% kept QB SER 117 - HB2 PHE 60 13.25 +/- 0.78 0.011% * 0.3009% (0.61 0.02 0.02) = 0.000% HB THR 94 - HB2 PHE 60 11.63 +/- 0.67 0.024% * 0.1104% (0.22 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 14.16 +/- 0.55 0.007% * 0.1692% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 16.00 +/- 0.58 0.003% * 0.1379% (0.28 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 15.61 +/- 0.21 0.004% * 0.0765% (0.15 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.1: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.999% * 98.9080% (1.00 4.00 70.07) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 13.18 +/- 0.68 0.001% * 0.2602% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 15.34 +/- 1.14 0.000% * 0.4678% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 16.47 +/- 0.71 0.000% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 22.63 +/- 0.98 0.000% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 623 (3.92, 2.97, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.1: * O T HA PHE 60 - HB3 PHE 60 2.88 +/- 0.18 99.951% * 99.2051% (1.00 4.00 70.07) = 100.000% kept QB SER 117 - HB3 PHE 60 13.33 +/- 0.70 0.011% * 0.3009% (0.61 0.02 0.02) = 0.000% HB THR 94 - HB3 PHE 60 11.64 +/- 0.84 0.024% * 0.1104% (0.22 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 14.25 +/- 0.59 0.008% * 0.1692% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 16.04 +/- 0.71 0.003% * 0.1379% (0.28 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 15.63 +/- 0.23 0.004% * 0.0765% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.1: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.5069% (1.00 4.00 70.07) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 16.62 +/- 0.87 0.000% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T QB ALA 61 - HA ALA 61 2.13 +/- 0.01 99.887% * 93.9382% (1.00 2.21 17.86) = 99.999% kept QG LYS+ 66 - HA ALA 61 7.49 +/- 0.88 0.066% * 0.7091% (0.84 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.00 +/- 0.82 0.021% * 0.8193% (0.97 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 10.80 +/- 0.33 0.006% * 0.7836% (0.92 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 11.43 +/- 0.41 0.004% * 0.7364% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 10.93 +/- 0.51 0.006% * 0.2360% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 10.65 +/- 0.55 0.007% * 0.1680% (0.20 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 13.58 +/- 0.53 0.002% * 0.5492% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 14.95 +/- 0.80 0.001% * 0.1680% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 19.42 +/- 0.96 0.000% * 0.8030% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 16.77 +/- 0.47 0.000% * 0.2620% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 19.98 +/- 1.16 0.000% * 0.3806% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 24.77 +/- 1.48 0.000% * 0.4466% (0.53 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T HA ALA 61 - QB ALA 61 2.13 +/- 0.01 99.482% * 96.5612% (1.00 2.21 17.86) = 99.998% kept HD3 PRO 58 - QB ALA 61 5.53 +/- 0.21 0.340% * 0.3912% (0.45 0.02 1.15) = 0.001% HD3 PRO 58 - QB ALA 110 6.25 +/- 0.22 0.162% * 0.2895% (0.33 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 10.93 +/- 0.31 0.006% * 0.8255% (0.95 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 10.80 +/- 0.33 0.006% * 0.6457% (0.74 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.87 +/- 0.31 0.002% * 0.1438% (0.16 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 13.73 +/- 0.56 0.001% * 0.1943% (0.22 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 18.30 +/- 0.38 0.000% * 0.6108% (0.70 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 18.70 +/- 0.57 0.000% * 0.1943% (0.22 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 17.93 +/- 0.55 0.000% * 0.1438% (0.16 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.94 +/- 0.14 99.998% * 99.6240% (1.00 3.00 41.01) = 100.000% kept HB2 PRO 52 - HA ASP- 62 17.87 +/- 0.35 0.002% * 0.3760% (0.57 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.78 +/- 0.14 99.998% * 98.2309% (0.98 3.00 41.01) = 100.000% kept HG3 MET 96 - HA ASP- 62 18.49 +/- 0.43 0.001% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 26.20 +/- 1.91 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 25.51 +/- 1.26 0.000% * 0.3252% (0.49 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 28.22 +/- 0.68 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 633 (4.22, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB2 ASP- 62 2.94 +/- 0.14 99.981% * 98.8355% (1.00 3.00 41.01) = 100.000% kept HA SER 117 - HB2 ASP- 62 12.64 +/- 0.74 0.018% * 0.3730% (0.57 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 24.01 +/- 0.45 0.000% * 0.6082% (0.92 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 29.02 +/- 0.43 0.000% * 0.1832% (0.28 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 98.2309% (0.98 3.00 41.01) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 17.52 +/- 0.59 0.000% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 27.18 +/- 1.99 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 27.69 +/- 0.69 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 26.71 +/- 1.09 0.000% * 0.3252% (0.49 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.78 +/- 0.14 99.989% * 98.8355% (0.98 3.00 41.01) = 100.000% kept HA SER 117 - HB3 ASP- 62 13.14 +/- 0.57 0.010% * 0.3730% (0.55 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 24.18 +/- 0.45 0.000% * 0.6082% (0.90 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 29.30 +/- 0.43 0.000% * 0.1832% (0.27 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.6240% (0.98 3.00 41.01) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 16.32 +/- 0.28 0.000% * 0.3760% (0.55 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 236.7: * O T HB2 LEU 63 - HA LEU 63 2.94 +/- 0.07 99.860% * 97.4956% (1.00 6.28 236.73) = 100.000% kept HB3 ASP- 44 - HA LEU 63 9.97 +/- 0.49 0.071% * 0.3043% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 63 11.34 +/- 0.58 0.032% * 0.2784% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 14.18 +/- 0.76 0.009% * 0.2486% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 14.29 +/- 0.29 0.008% * 0.2008% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 15.51 +/- 0.42 0.005% * 0.1757% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 17.18 +/- 0.56 0.003% * 0.2593% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 17.76 +/- 0.27 0.002% * 0.2132% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 14.88 +/- 0.43 0.006% * 0.0479% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 20.61 +/- 0.48 0.001% * 0.2784% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 21.51 +/- 0.40 0.001% * 0.3043% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 21.23 +/- 0.27 0.001% * 0.1392% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 18.83 +/- 0.28 0.001% * 0.0544% (0.18 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 236.7: * O T HB3 LEU 63 - HA LEU 63 2.57 +/- 0.19 99.046% * 99.1436% (1.00 5.98 236.73) = 99.998% kept QG1 VAL 70 - HA LEU 63 6.67 +/- 0.44 0.408% * 0.1878% (0.57 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 7.41 +/- 0.17 0.195% * 0.2278% (0.69 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 63 6.78 +/- 0.53 0.337% * 0.1131% (0.34 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 12.05 +/- 0.70 0.011% * 0.1131% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 15.40 +/- 0.34 0.002% * 0.2145% (0.65 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 236.7: * O T HG LEU 63 - HA LEU 63 2.87 +/- 0.38 99.825% * 99.3739% (1.00 5.98 236.73) = 100.000% kept QG1 VAL 107 - HA LEU 63 8.70 +/- 0.39 0.161% * 0.0513% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 13.31 +/- 0.86 0.014% * 0.2540% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 20.46 +/- 0.55 0.001% * 0.3208% (0.97 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.615, support = 5.76, residual support = 236.7: T QD2 LEU 63 - HA LEU 63 2.32 +/- 0.46 92.805% * 36.5275% (0.57 5.78 236.73) = 88.736% kept * T QD1 LEU 63 - HA LEU 63 3.82 +/- 0.15 6.860% * 62.7187% (1.00 5.62 236.73) = 11.262% kept QD2 LEU 115 - HA LEU 63 6.74 +/- 0.36 0.309% * 0.1864% (0.84 0.02 0.02) = 0.002% T QD1 LEU 104 - HA LEU 63 10.32 +/- 0.63 0.019% * 0.1264% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.58 +/- 0.87 0.007% * 0.2232% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.82 +/- 0.54 0.001% * 0.1787% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 19.31 +/- 0.86 0.001% * 0.0391% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 1 structures by 0.01 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 5.56, residual support = 227.5: * T QD2 LEU 63 - HA LEU 63 2.32 +/- 0.46 92.808% * 64.1481% (1.00 5.78 236.73) = 96.091% kept T QD1 LEU 63 - HA LEU 63 3.82 +/- 0.15 6.860% * 35.3045% (0.57 5.62 236.73) = 3.909% QD2 LEU 115 - HA LEU 63 6.74 +/- 0.36 0.309% * 0.0553% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.59 +/- 0.46 0.010% * 0.1346% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.58 +/- 0.87 0.007% * 0.1256% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 12.89 +/- 0.65 0.006% * 0.0912% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.82 +/- 0.54 0.001% * 0.0494% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 19.73 +/- 0.65 0.000% * 0.0912% (0.41 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 1 structures by 0.02 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 236.7: * O T HA LEU 63 - HB2 LEU 63 2.94 +/- 0.07 99.998% * 99.6385% (1.00 6.28 236.73) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 21.25 +/- 0.51 0.001% * 0.2424% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 20.41 +/- 0.68 0.001% * 0.1191% (0.38 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 236.7: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.894% * 99.1887% (1.00 6.31 236.73) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 5.86 +/- 0.44 0.079% * 0.2158% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.72 +/- 0.58 0.017% * 0.1779% (0.57 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 8.53 +/- 0.60 0.008% * 0.1072% (0.34 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 11.81 +/- 0.82 0.001% * 0.1072% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 13.58 +/- 0.23 0.000% * 0.2032% (0.65 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 236.7: * O T HG LEU 63 - HB2 LEU 63 2.61 +/- 0.25 99.768% * 99.4069% (1.00 6.31 236.73) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.52 +/- 0.32 0.213% * 0.0486% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 11.63 +/- 0.96 0.018% * 0.2406% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 18.87 +/- 0.67 0.001% * 0.3039% (0.97 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.926, support = 6.18, residual support = 236.7: * O T QD1 LEU 63 - HB2 LEU 63 2.40 +/- 0.15 73.631% * 62.9638% (1.00 6.16 236.73) = 83.054% kept O T QD2 LEU 63 - HB2 LEU 63 2.98 +/- 0.38 26.024% * 36.3458% (0.57 6.28 236.73) = 16.945% kept QD2 LEU 115 - HB2 LEU 63 6.11 +/- 0.67 0.328% * 0.1707% (0.84 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 63 11.50 +/- 0.97 0.007% * 0.2044% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.94 +/- 0.73 0.009% * 0.1157% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.94 +/- 0.69 0.001% * 0.1637% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 17.53 +/- 0.93 0.001% * 0.0358% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.57, 1.34, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.735, support = 6.21, residual support = 236.7: O T QD1 LEU 63 - HB2 LEU 63 2.40 +/- 0.15 73.627% * 35.5232% (0.57 6.16 236.73) = 61.105% kept * O T QD2 LEU 63 - HB2 LEU 63 2.98 +/- 0.38 26.023% * 63.9743% (1.00 6.28 236.73) = 38.895% kept QD2 LEU 115 - HB2 LEU 63 6.11 +/- 0.67 0.328% * 0.0508% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.89 +/- 0.68 0.009% * 0.1235% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 11.50 +/- 0.97 0.007% * 0.1153% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 11.95 +/- 0.72 0.005% * 0.0837% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.94 +/- 0.69 0.001% * 0.0453% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 17.78 +/- 0.77 0.000% * 0.0837% (0.41 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.50, 0.88, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 236.7: * O T HA LEU 63 - HB3 LEU 63 2.57 +/- 0.19 99.999% * 99.6203% (1.00 5.98 236.73) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 19.01 +/- 0.76 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 21.68 +/- 0.86 0.000% * 0.2547% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 236.7: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.979% * 97.5083% (1.00 6.31 236.73) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 7.75 +/- 0.91 0.017% * 0.3027% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 12.15 +/- 1.00 0.001% * 0.2473% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 12.67 +/- 0.81 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.36 +/- 0.52 0.001% * 0.1998% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 14.56 +/- 0.66 0.000% * 0.1749% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 15.71 +/- 0.68 0.000% * 0.2580% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 15.76 +/- 0.58 0.000% * 0.2122% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 13.02 +/- 0.48 0.001% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 18.71 +/- 1.01 0.000% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 19.21 +/- 0.91 0.000% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 16.91 +/- 0.39 0.000% * 0.0541% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 20.20 +/- 0.64 0.000% * 0.1385% (0.45 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 236.7: * O T HG LEU 63 - HB3 LEU 63 2.90 +/- 0.20 99.551% * 99.3761% (1.00 6.00 236.73) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 7.36 +/- 0.38 0.430% * 0.0511% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 12.75 +/- 1.08 0.017% * 0.2532% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 18.62 +/- 0.86 0.002% * 0.3197% (0.97 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 5.89, residual support = 236.7: * O T QD1 LEU 63 - HB3 LEU 63 2.33 +/- 0.15 60.867% * 62.9240% (1.00 5.86 236.73) = 73.017% kept O T QD2 LEU 63 - HB3 LEU 63 2.59 +/- 0.36 38.936% * 36.3507% (0.57 5.98 236.73) = 26.983% kept QD2 LEU 115 - HB3 LEU 63 6.68 +/- 0.86 0.176% * 0.1794% (0.84 0.02 0.02) = 0.001% T QD1 LEU 104 - HB3 LEU 63 9.62 +/- 0.76 0.014% * 0.1216% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.96 +/- 1.19 0.007% * 0.2148% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.99 +/- 0.83 0.001% * 0.1720% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 17.37 +/- 1.06 0.000% * 0.0376% (0.18 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 5.92, residual support = 236.7: * O T QD2 LEU 63 - HB3 LEU 63 2.59 +/- 0.36 38.936% * 63.9755% (1.00 5.98 236.73) = 53.552% kept O T QD1 LEU 63 - HB3 LEU 63 2.33 +/- 0.15 60.865% * 35.4966% (0.57 5.86 236.73) = 46.448% kept QD2 LEU 115 - HB3 LEU 63 6.68 +/- 0.86 0.176% * 0.0534% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 10.11 +/- 0.83 0.010% * 0.1298% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.96 +/- 1.19 0.007% * 0.1212% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 11.15 +/- 0.87 0.006% * 0.0880% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.99 +/- 0.83 0.001% * 0.0476% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 17.91 +/- 1.01 0.000% * 0.0880% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 236.7: * O T HA LEU 63 - HG LEU 63 2.87 +/- 0.38 99.998% * 99.6203% (1.00 5.98 236.73) = 100.000% kept HB2 HIS 22 - HG LEU 63 22.79 +/- 1.08 0.001% * 0.2547% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HG LEU 63 20.06 +/- 1.08 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 236.7: * O T HB2 LEU 63 - HG LEU 63 2.61 +/- 0.25 99.845% * 97.5083% (1.00 6.31 236.73) = 100.000% kept HB3 ASP- 44 - HG LEU 63 8.58 +/- 0.70 0.106% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 12.29 +/- 0.78 0.014% * 0.2770% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 13.24 +/- 0.81 0.008% * 0.2473% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 12.44 +/- 0.54 0.009% * 0.1998% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 14.91 +/- 0.84 0.003% * 0.2580% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 15.70 +/- 0.93 0.003% * 0.1749% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 16.31 +/- 0.45 0.002% * 0.2122% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 13.32 +/- 0.42 0.007% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 20.17 +/- 1.18 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 20.18 +/- 0.72 0.001% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 17.24 +/- 0.33 0.001% * 0.0541% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 21.60 +/- 1.25 0.000% * 0.1385% (0.45 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 236.7: * O T HB3 LEU 63 - HG LEU 63 2.90 +/- 0.20 98.264% * 99.1466% (1.00 6.00 236.73) = 99.997% kept QG1 VAL 18 - HG LEU 63 7.21 +/- 0.90 0.748% * 0.2270% (0.69 0.02 0.02) = 0.002% QG1 VAL 70 - HG LEU 63 7.57 +/- 1.05 0.479% * 0.1871% (0.57 0.02 0.02) = 0.001% QD1 LEU 123 - HG LEU 63 7.28 +/- 0.87 0.475% * 0.1127% (0.34 0.02 0.02) = 0.001% QD1 LEU 71 - HG LEU 63 12.51 +/- 1.35 0.023% * 0.1127% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 13.51 +/- 0.48 0.011% * 0.2138% (0.65 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.843, support = 5.58, residual support = 236.7: * O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.570% * 63.6220% (1.00 5.60 236.73) = 63.860% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 50.118% * 35.6107% (0.57 5.54 236.73) = 36.139% kept QD2 LEU 115 - HG LEU 63 5.38 +/- 0.97 0.306% * 0.1898% (0.84 0.02 0.02) = 0.001% T QD1 LEU 104 - HG LEU 63 10.27 +/- 0.96 0.005% * 0.1286% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.21 +/- 1.22 0.002% * 0.2272% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.93 +/- 0.99 0.000% * 0.1819% (0.80 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 18.29 +/- 1.17 0.000% * 0.0398% (0.18 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.843, support = 5.56, residual support = 236.7: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 50.118% * 63.2283% (1.00 5.54 236.73) = 63.840% kept O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.570% * 36.2083% (0.57 5.60 236.73) = 36.159% kept QD2 LEU 115 - HG LEU 63 5.38 +/- 0.97 0.306% * 0.0569% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.39 +/- 1.14 0.003% * 0.1385% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.21 +/- 1.22 0.002% * 0.1293% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 12.14 +/- 1.08 0.002% * 0.0939% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.93 +/- 0.99 0.000% * 0.0508% (0.22 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 18.77 +/- 0.82 0.000% * 0.0939% (0.41 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 236.7: * T HA LEU 63 - QD1 LEU 63 3.82 +/- 0.15 97.294% * 98.6647% (1.00 5.62 236.73) = 99.998% kept HA2 GLY 101 - QD1 LEU 104 7.76 +/- 0.92 2.001% * 0.0323% (0.09 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 11.41 +/- 0.50 0.146% * 0.2683% (0.76 0.02 0.02) = 0.000% T HA LEU 63 - QD1 LEU 73 12.58 +/- 0.87 0.086% * 0.3511% (1.00 0.02 0.02) = 0.000% T HA LEU 63 - QD1 LEU 104 10.32 +/- 0.63 0.272% * 0.0859% (0.24 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 11.53 +/- 1.37 0.167% * 0.1318% (0.38 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 15.58 +/- 0.45 0.022% * 0.1318% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 18.07 +/- 0.64 0.010% * 0.2683% (0.76 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 22.36 +/- 0.68 0.003% * 0.0657% (0.19 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.16, residual support = 236.7: * O T HB2 LEU 63 - QD1 LEU 63 2.40 +/- 0.15 91.779% * 94.0882% (1.00 6.16 236.73) = 99.989% kept HB2 LEU 31 - QD1 LEU 73 4.95 +/- 0.39 1.468% * 0.2739% (0.90 0.02 3.27) = 0.005% HG2 LYS+ 99 - QD1 LEU 104 3.98 +/- 0.21 5.035% * 0.0423% (0.14 0.02 18.57) = 0.002% HB3 ASP- 44 - QD1 LEU 63 5.73 +/- 0.46 0.543% * 0.2994% (0.98 0.02 0.02) = 0.002% HG LEU 98 - QD1 LEU 73 6.15 +/- 0.83 0.471% * 0.2446% (0.80 0.02 0.02) = 0.001% HB3 ASP- 44 - QD1 LEU 73 7.85 +/- 0.60 0.088% * 0.2994% (0.98 0.02 6.54) = 0.000% T HB3 LEU 80 - QD1 LEU 73 8.78 +/- 0.45 0.042% * 0.2994% (0.98 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.11 +/- 0.60 0.197% * 0.0599% (0.20 0.02 4.46) = 0.000% QB ALA 84 - QD1 LEU 73 8.85 +/- 0.35 0.039% * 0.2098% (0.69 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 9.01 +/- 0.28 0.034% * 0.1976% (0.65 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.54 +/- 0.47 0.025% * 0.2446% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 10.17 +/- 0.73 0.018% * 0.1729% (0.57 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 11.03 +/- 0.51 0.011% * 0.2739% (0.90 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 11.50 +/- 0.97 0.009% * 0.3054% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.02 +/- 0.53 0.011% * 0.2551% (0.84 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.77 +/- 0.95 0.027% * 0.0671% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 10.86 +/- 0.30 0.011% * 0.1369% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.40 +/- 0.31 0.028% * 0.0471% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.05 +/- 0.43 0.006% * 0.1976% (0.65 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.17 +/- 0.22 0.006% * 0.2098% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 12.41 +/- 0.30 0.005% * 0.1729% (0.57 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.94 +/- 0.73 0.011% * 0.0748% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.00 +/- 0.39 0.074% * 0.0115% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 10.29 +/- 0.53 0.017% * 0.0335% (0.11 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 11.14 +/- 0.40 0.010% * 0.0535% (0.18 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 12.37 +/- 0.85 0.006% * 0.0733% (0.24 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 15.34 +/- 0.35 0.001% * 0.2994% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 11.56 +/- 0.96 0.009% * 0.0471% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 15.66 +/- 0.44 0.001% * 0.2739% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 13.42 +/- 0.78 0.004% * 0.0671% (0.22 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 12.80 +/- 0.20 0.004% * 0.0535% (0.18 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.34 +/- 0.90 0.001% * 0.2739% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 17.82 +/- 0.86 0.001% * 0.2551% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 17.38 +/- 0.46 0.001% * 0.1369% (0.45 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.86 +/- 0.53 0.002% * 0.0514% (0.17 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 13.02 +/- 0.50 0.004% * 0.0131% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 16.98 +/- 0.75 0.001% * 0.0624% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.62 +/- 0.55 0.001% * 0.0484% (0.16 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 18.29 +/- 0.72 0.001% * 0.0733% (0.24 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 236.7: * O T HB3 LEU 63 - QD1 LEU 63 2.33 +/- 0.15 89.931% * 97.6531% (1.00 5.86 236.73) = 99.986% kept QD1 LEU 71 - QD1 LEU 73 4.39 +/- 1.04 7.579% * 0.1137% (0.34 0.02 0.02) = 0.010% QG1 VAL 18 - QD1 LEU 63 5.64 +/- 0.45 0.691% * 0.2290% (0.69 0.02 0.02) = 0.002% QG1 VAL 18 - QD1 LEU 73 6.21 +/- 0.52 0.280% * 0.2290% (0.69 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 6.41 +/- 0.44 0.251% * 0.1887% (0.57 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 104 5.18 +/- 0.57 0.930% * 0.0462% (0.14 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.90 +/- 0.44 0.144% * 0.1137% (0.34 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 7.95 +/- 0.61 0.065% * 0.1887% (0.57 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.81 +/- 0.32 0.017% * 0.2156% (0.65 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.96 +/- 1.19 0.010% * 0.3333% (1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 10.15 +/- 0.79 0.018% * 0.1137% (0.34 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.62 +/- 0.76 0.023% * 0.0816% (0.24 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 13.05 +/- 0.44 0.003% * 0.2156% (0.65 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 9.45 +/- 0.62 0.024% * 0.0278% (0.08 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 10.76 +/- 0.56 0.010% * 0.0560% (0.17 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.83 +/- 0.67 0.019% * 0.0278% (0.08 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 13.31 +/- 0.51 0.003% * 0.0528% (0.16 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 15.17 +/- 0.79 0.001% * 0.1137% (0.34 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 236.7: * O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.02 98.433% * 98.0830% (1.00 5.60 236.73) = 99.999% kept T QG1 VAL 107 - QD1 LEU 63 4.40 +/- 0.41 1.419% * 0.0540% (0.15 0.02 0.02) = 0.001% T QG2 VAL 24 - QD1 LEU 73 7.06 +/- 0.54 0.080% * 0.3380% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 9.01 +/- 0.90 0.020% * 0.2677% (0.76 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.21 +/- 1.22 0.003% * 0.3503% (1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.27 +/- 0.96 0.009% * 0.0857% (0.24 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.28 +/- 0.33 0.028% * 0.0132% (0.04 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 10.81 +/- 0.69 0.006% * 0.0540% (0.15 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 63 15.22 +/- 0.59 0.001% * 0.3380% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 18.62 +/- 1.10 0.000% * 0.2677% (0.76 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 104 15.42 +/- 0.78 0.001% * 0.0827% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.59 +/- 0.99 0.000% * 0.0655% (0.19 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.78, residual support = 236.7: * T HA LEU 63 - QD2 LEU 63 2.32 +/- 0.46 99.997% * 99.6073% (1.00 5.78 236.73) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 16.04 +/- 1.09 0.002% * 0.1293% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 19.64 +/- 0.95 0.001% * 0.2633% (0.76 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 1 structures by 0.02 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 236.7: * O T HB2 LEU 63 - QD2 LEU 63 2.98 +/- 0.38 99.187% * 97.4956% (1.00 6.28 236.73) = 99.998% kept HB3 ASP- 44 - QD2 LEU 63 7.71 +/- 0.77 0.398% * 0.3043% (0.98 0.02 0.02) = 0.001% QB ALA 124 - QD2 LEU 63 9.54 +/- 0.77 0.138% * 0.2784% (0.90 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 10.66 +/- 1.10 0.081% * 0.2486% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 11.06 +/- 0.78 0.040% * 0.2008% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 12.34 +/- 1.17 0.032% * 0.1757% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.59 +/- 0.68 0.020% * 0.2593% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 10.58 +/- 0.64 0.070% * 0.0479% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 13.88 +/- 0.49 0.011% * 0.2132% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 16.75 +/- 1.01 0.004% * 0.2784% (0.90 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 17.23 +/- 0.75 0.003% * 0.3043% (0.98 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 14.31 +/- 0.39 0.010% * 0.0544% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 17.46 +/- 1.13 0.004% * 0.1392% (0.45 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 236.7: * O T HB3 LEU 63 - QD2 LEU 63 2.59 +/- 0.36 95.568% * 99.1436% (1.00 5.98 236.73) = 99.992% kept QG1 VAL 18 - QD2 LEU 63 6.55 +/- 0.75 1.755% * 0.2278% (0.69 0.02 0.02) = 0.004% QG1 VAL 70 - QD2 LEU 63 5.80 +/- 1.10 1.011% * 0.1878% (0.57 0.02 0.02) = 0.002% QD1 LEU 123 - QD2 LEU 63 5.50 +/- 0.69 1.617% * 0.1131% (0.34 0.02 0.02) = 0.002% QG1 VAL 108 - QD2 LEU 63 11.33 +/- 0.38 0.020% * 0.2145% (0.65 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 10.42 +/- 1.13 0.028% * 0.1131% (0.34 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.54, residual support = 236.7: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.653% * 99.3242% (1.00 5.54 236.73) = 100.000% kept T QG1 VAL 107 - QD2 LEU 63 5.57 +/- 0.44 0.334% * 0.0554% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 10.01 +/- 1.26 0.013% * 0.2742% (0.76 0.02 0.02) = 0.000% T QG2 VAL 24 - QD2 LEU 63 16.55 +/- 0.92 0.000% * 0.3462% (0.97 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 673 (0.58, 0.57, 23.00 ppm): 1 diagonal assignment: QD2 LEU 63 - QD2 LEU 63 (0.57) kept Reference assignment not found: QD1 LEU 63 - QD2 LEU 63 Peak 674 (0.57, 0.57, 23.00 ppm): 1 diagonal assignment: * QD2 LEU 63 - QD2 LEU 63 (1.00) kept Peak 675 (2.84, 2.84, 53.98 ppm): 1 diagonal assignment: * HA ALA 64 - HA ALA 64 (1.00) kept Peak 676 (0.40, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 20.8: * O T QB ALA 64 - HA ALA 64 2.12 +/- 0.01 100.000% * 99.8252% (1.00 2.00 20.78) = 100.000% kept QB ALA 47 - HA ALA 64 16.36 +/- 0.30 0.000% * 0.1748% (0.18 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.03, residual support = 21.8: * O T HA ALA 64 - QB ALA 64 2.12 +/- 0.01 88.676% * 68.0527% (1.00 2.00 20.78) = 94.379% kept T HB2 PHE 72 - QB ALA 64 3.07 +/- 0.26 11.324% * 31.7373% (0.38 2.49 38.89) = 5.621% kept HB3 ASN 35 - QB ALA 64 16.54 +/- 0.45 0.000% * 0.2100% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.40, 0.40, 18.57 ppm): 1 diagonal assignment: * QB ALA 64 - QB ALA 64 (1.00) kept Peak 679 (3.96, 3.96, 58.29 ppm): 2 diagonal assignments: * HA LYS+ 65 - HA LYS+ 65 (0.85) kept HA LYS+ 121 - HA LYS+ 121 (0.06) kept Peak 680 (1.80, 3.96, 58.29 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.3, residual support = 160.8: * O T QB LYS+ 65 - HA LYS+ 65 2.44 +/- 0.08 98.853% * 98.3623% (0.92 6.30 160.82) = 99.998% kept QB LYS+ 66 - HA LYS+ 65 5.38 +/- 0.13 0.866% * 0.1768% (0.52 0.02 26.45) = 0.002% HB3 GLN 17 - HA LYS+ 65 6.81 +/- 0.42 0.232% * 0.1894% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.13 +/- 0.41 0.007% * 0.3116% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 9.59 +/- 0.45 0.028% * 0.0200% (0.06 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 16.87 +/- 0.30 0.001% * 0.2609% (0.77 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 14.98 +/- 0.70 0.002% * 0.1172% (0.35 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 13.23 +/- 0.69 0.004% * 0.0345% (0.10 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.27 +/- 0.46 0.003% * 0.0352% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.68 +/- 0.68 0.000% * 0.3061% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 20.21 +/- 0.89 0.000% * 0.0779% (0.23 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 14.65 +/- 0.74 0.002% * 0.0088% (0.03 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 18.48 +/- 0.57 0.001% * 0.0352% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 18.78 +/- 0.36 0.000% * 0.0294% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 17.34 +/- 0.73 0.001% * 0.0132% (0.04 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.77 +/- 0.48 0.000% * 0.0214% (0.06 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.77, support = 5.71, residual support = 188.6: * O T HG2 LYS+ 65 - HA LYS+ 65 3.35 +/- 0.41 24.353% * 82.1810% (0.92 5.27 160.82) = 82.091% kept T HD2 LYS+ 121 - HA LYS+ 121 3.53 +/- 0.51 18.373% * 12.5959% (0.10 7.23 315.92) = 9.493% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.83 +/- 0.10 56.344% * 3.6384% (0.03 8.30 315.92) = 8.409% kept T QD LYS+ 66 - HA LYS+ 65 5.95 +/- 0.42 0.848% * 0.2263% (0.67 0.02 26.45) = 0.008% HB2 LYS+ 74 - HA LYS+ 65 12.69 +/- 0.32 0.007% * 0.2603% (0.77 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.44 +/- 0.32 0.002% * 0.3088% (0.91 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 10.79 +/- 0.87 0.022% * 0.0255% (0.08 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.83 +/- 1.04 0.008% * 0.0694% (0.21 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.53 +/- 1.17 0.002% * 0.3088% (0.91 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.15 +/- 0.75 0.003% * 0.0777% (0.23 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.67 +/- 0.72 0.021% * 0.0088% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 14.94 +/- 0.53 0.003% * 0.0481% (0.14 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.11 +/- 0.52 0.001% * 0.0777% (0.23 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.57 +/- 0.78 0.008% * 0.0078% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.46 +/- 0.81 0.001% * 0.0352% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.62 +/- 0.54 0.000% * 0.0546% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 15.36 +/- 0.45 0.002% * 0.0062% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.27 +/- 0.46 0.000% * 0.0294% (0.09 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.93 +/- 0.43 0.000% * 0.0349% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 22.11 +/- 0.40 0.000% * 0.0054% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.922, support = 5.27, residual support = 160.6: * O T HG3 LYS+ 65 - HA LYS+ 65 2.39 +/- 0.43 94.790% * 94.0762% (0.92 5.27 160.82) = 99.847% kept T HD3 LYS+ 121 - HA LYS+ 121 4.31 +/- 0.31 5.126% * 2.6542% (0.02 6.66 315.92) = 0.152% HB VAL 42 - HA LYS+ 65 10.26 +/- 0.38 0.025% * 0.3567% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 13.77 +/- 1.68 0.020% * 0.2590% (0.67 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.90 +/- 0.37 0.003% * 0.3535% (0.91 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 16.80 +/- 0.58 0.001% * 0.3535% (0.91 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 12.32 +/- 0.67 0.009% * 0.0349% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 14.10 +/- 0.36 0.004% * 0.0794% (0.21 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.74 +/- 0.32 0.001% * 0.1599% (0.41 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.67 +/- 0.60 0.005% * 0.0403% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.84 +/- 0.38 0.000% * 0.3374% (0.87 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 20.06 +/- 0.40 0.000% * 0.3094% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.08 +/- 0.33 0.001% * 0.1101% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 16.82 +/- 0.84 0.001% * 0.0706% (0.18 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.29 +/- 0.71 0.001% * 0.0706% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 14.13 +/- 0.56 0.004% * 0.0180% (0.05 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 16.33 +/- 1.38 0.002% * 0.0395% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.87 +/- 0.45 0.002% * 0.0381% (0.10 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 19.77 +/- 0.25 0.000% * 0.0992% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 24.60 +/- 1.21 0.000% * 0.3496% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.62 +/- 0.69 0.001% * 0.0403% (0.10 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 15.22 +/- 0.81 0.003% * 0.0080% (0.02 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.07 +/- 0.64 0.000% * 0.0399% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.04 +/- 0.97 0.000% * 0.0399% (0.10 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.84 +/- 1.63 0.000% * 0.0292% (0.08 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 20.21 +/- 0.41 0.000% * 0.0124% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 20.91 +/- 0.39 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.86 +/- 0.47 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.711, support = 5.65, residual support = 201.0: * T QD LYS+ 65 - HA LYS+ 65 3.21 +/- 0.38 35.018% * 81.9004% (0.92 4.75 160.82) = 74.107% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.87 +/- 0.09 62.590% * 16.0100% (0.10 8.24 315.92) = 25.892% kept T HB2 LEU 123 - HA LYS+ 121 4.97 +/- 0.22 2.352% * 0.0133% (0.04 0.02 2.34) = 0.001% QB ALA 57 - HA LYS+ 65 11.22 +/- 0.18 0.017% * 0.0959% (0.26 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.14 +/- 0.63 0.003% * 0.3442% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 14.89 +/- 0.57 0.003% * 0.1953% (0.52 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 15.72 +/- 0.57 0.002% * 0.1177% (0.31 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 20.15 +/- 0.65 0.001% * 0.3185% (0.85 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 17.32 +/- 0.32 0.001% * 0.1295% (0.35 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 14.73 +/- 1.13 0.004% * 0.0220% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.72 +/- 0.66 0.000% * 0.3419% (0.91 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.75 +/- 0.59 0.002% * 0.0389% (0.10 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.57 +/- 1.02 0.000% * 0.1953% (0.52 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 19.06 +/- 0.69 0.001% * 0.0359% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.02 +/- 0.41 0.000% * 0.0860% (0.23 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 17.09 +/- 0.18 0.001% * 0.0108% (0.03 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 22.98 +/- 0.58 0.000% * 0.0532% (0.14 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 17.82 +/- 0.66 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 17.15 +/- 0.84 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 21.32 +/- 0.45 0.000% * 0.0220% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.39 +/- 0.37 0.000% * 0.0146% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 26.38 +/- 0.67 0.000% * 0.0386% (0.10 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.93, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 160.8: * T QE LYS+ 65 - HA LYS+ 65 3.71 +/- 0.61 99.919% * 98.2190% (0.92 4.75 160.82) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 14.61 +/- 1.39 0.046% * 0.3710% (0.83 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.49 +/- 0.64 0.004% * 0.2509% (0.56 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.44 +/- 0.44 0.002% * 0.3993% (0.89 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.98 +/- 0.83 0.017% * 0.0467% (0.10 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 26.13 +/- 0.50 0.001% * 0.3819% (0.85 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 24.53 +/- 0.47 0.002% * 0.1553% (0.35 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.64 +/- 1.35 0.004% * 0.0419% (0.09 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 23.35 +/- 0.86 0.002% * 0.0283% (0.06 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 25.84 +/- 0.63 0.001% * 0.0431% (0.10 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 28.71 +/- 0.70 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.56 +/- 0.45 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 686 (3.96, 1.80, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 6.3, residual support = 160.8: * O T HA LYS+ 65 - QB LYS+ 65 2.44 +/- 0.08 99.602% * 97.8778% (0.92 6.30 160.82) = 99.999% kept HA2 GLY 16 - QB LYS+ 65 6.29 +/- 0.50 0.386% * 0.3249% (0.97 0.02 0.02) = 0.001% HA ALA 120 - QB LYS+ 65 12.82 +/- 0.56 0.005% * 0.3185% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.27 +/- 0.46 0.003% * 0.1906% (0.57 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.84 +/- 0.33 0.002% * 0.0839% (0.25 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.59 +/- 0.32 0.001% * 0.2178% (0.65 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 20.14 +/- 0.52 0.000% * 0.2573% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 19.90 +/- 0.29 0.000% * 0.1639% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 19.57 +/- 0.84 0.000% * 0.1148% (0.34 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.50 +/- 0.32 0.000% * 0.3249% (0.97 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.64 +/- 0.37 0.000% * 0.0666% (0.20 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 24.84 +/- 0.28 0.000% * 0.0590% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.80, 1.80, 33.13 ppm): 1 diagonal assignment: * QB LYS+ 65 - QB LYS+ 65 (1.00) kept Peak 689 (1.50, 1.80, 33.13 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 160.8: * O T HG2 LYS+ 65 - QB LYS+ 65 2.24 +/- 0.11 96.715% * 98.3851% (1.00 5.60 160.82) = 99.991% kept T QD LYS+ 66 - QB LYS+ 65 4.50 +/- 0.79 3.270% * 0.2552% (0.73 0.02 26.45) = 0.009% HB2 LYS+ 74 - QB LYS+ 65 12.22 +/- 0.38 0.004% * 0.2936% (0.84 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 65 14.56 +/- 0.87 0.001% * 0.3484% (0.99 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.17 +/- 0.31 0.001% * 0.3484% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.96 +/- 0.82 0.003% * 0.0783% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.22 +/- 0.63 0.002% * 0.0876% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 13.67 +/- 0.57 0.002% * 0.0542% (0.15 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.24 +/- 0.46 0.001% * 0.0876% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.47 +/- 0.43 0.000% * 0.0616% (0.18 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 160.8: * O T QD LYS+ 65 - QB LYS+ 65 2.14 +/- 0.22 99.968% * 97.9006% (1.00 5.08 160.82) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.86 +/- 0.21 0.023% * 0.1073% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 13.18 +/- 0.50 0.002% * 0.3849% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 13.80 +/- 0.56 0.002% * 0.2184% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 13.18 +/- 0.55 0.002% * 0.1316% (0.34 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 14.79 +/- 0.34 0.001% * 0.1448% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 19.65 +/- 0.52 0.000% * 0.3561% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 22.19 +/- 0.63 0.000% * 0.3823% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.99 +/- 0.97 0.000% * 0.2184% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.38 +/- 0.30 0.000% * 0.0962% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.35 +/- 0.50 0.000% * 0.0595% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 160.8: * T QE LYS+ 65 - QB LYS+ 65 2.89 +/- 0.68 99.987% * 98.5375% (1.00 5.08 160.82) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.03 +/- 1.25 0.009% * 0.3482% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.69 +/- 0.35 0.001% * 0.3747% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 21.12 +/- 0.53 0.001% * 0.2355% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 24.32 +/- 0.42 0.000% * 0.3584% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 22.08 +/- 0.49 0.001% * 0.1457% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 700 (3.96, 1.50, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 160.8: * O T HA LYS+ 65 - HG2 LYS+ 65 3.35 +/- 0.41 98.768% * 97.4762% (0.92 5.27 160.82) = 99.995% kept HA2 GLY 16 - HG2 LYS+ 65 7.07 +/- 0.86 1.196% * 0.3864% (0.97 0.02 0.02) = 0.005% T HA ALA 120 - HG2 LYS+ 65 15.92 +/- 1.01 0.013% * 0.3787% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.46 +/- 0.81 0.007% * 0.2267% (0.57 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 19.34 +/- 0.60 0.003% * 0.2590% (0.65 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 17.48 +/- 0.51 0.006% * 0.0998% (0.25 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 21.37 +/- 1.01 0.002% * 0.3060% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 21.21 +/- 0.87 0.002% * 0.1949% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 21.01 +/- 1.15 0.002% * 0.1366% (0.34 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 25.75 +/- 0.72 0.001% * 0.3864% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 24.08 +/- 0.94 0.001% * 0.0792% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 27.51 +/- 0.56 0.000% * 0.0701% (0.18 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 160.8: * O T QB LYS+ 65 - HG2 LYS+ 65 2.24 +/- 0.11 99.470% * 98.3796% (1.00 5.60 160.82) = 99.999% kept T QB LYS+ 66 - HG2 LYS+ 65 6.37 +/- 0.75 0.404% * 0.1990% (0.57 0.02 26.45) = 0.001% HB3 GLN 17 - HG2 LYS+ 65 7.58 +/- 1.29 0.122% * 0.2132% (0.61 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 14.30 +/- 0.81 0.002% * 0.3507% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 15.47 +/- 0.76 0.001% * 0.2936% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 16.91 +/- 0.76 0.001% * 0.1319% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 22.36 +/- 0.56 0.000% * 0.3445% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 21.58 +/- 0.92 0.000% * 0.0876% (0.25 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 160.8: * O T QD LYS+ 65 - HG2 LYS+ 65 2.31 +/- 0.09 99.964% * 97.6057% (1.00 4.44 160.82) = 100.000% kept QB ALA 57 - HG2 LYS+ 65 9.12 +/- 0.73 0.030% * 0.1223% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 65 14.42 +/- 1.32 0.002% * 0.2491% (0.57 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 16.04 +/- 0.77 0.001% * 0.4390% (1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 15.81 +/- 0.81 0.001% * 0.1651% (0.38 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 16.46 +/- 1.07 0.001% * 0.1501% (0.34 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 22.59 +/- 0.71 0.000% * 0.4061% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 24.07 +/- 1.09 0.000% * 0.4360% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 24.19 +/- 1.04 0.000% * 0.2491% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 22.97 +/- 0.50 0.000% * 0.1097% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 21.84 +/- 0.70 0.000% * 0.0679% (0.15 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 160.8: * O T QE LYS+ 65 - HG2 LYS+ 65 2.64 +/- 0.25 99.997% * 98.3305% (1.00 4.44 160.82) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.57 +/- 1.22 0.002% * 0.3975% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 24.73 +/- 1.10 0.000% * 0.4277% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 23.68 +/- 0.92 0.000% * 0.2688% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 26.75 +/- 0.89 0.000% * 0.4091% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 23.48 +/- 1.18 0.000% * 0.1663% (0.38 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 707 (3.96, 1.66, 29.54 ppm): 60 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 160.8: * T HA LYS+ 65 - QD LYS+ 65 3.21 +/- 0.38 95.386% * 94.6666% (0.92 4.75 160.82) = 99.984% kept HA2 GLY 16 - QD LYS+ 65 5.82 +/- 0.88 3.415% * 0.4169% (0.97 0.02 0.02) = 0.016% QB SER 117 - HD3 LYS+ 111 9.10 +/- 0.57 0.240% * 0.0267% (0.06 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 8.49 +/- 0.67 0.385% * 0.0165% (0.04 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 11.34 +/- 0.98 0.073% * 0.0692% (0.16 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 15.22 +/- 0.73 0.011% * 0.4086% (0.95 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 11.68 +/- 1.07 0.073% * 0.0428% (0.10 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.38 +/- 0.37 0.182% * 0.0156% (0.04 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 16.75 +/- 0.59 0.006% * 0.2446% (0.57 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 12.75 +/- 0.92 0.033% * 0.0365% (0.08 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 12.66 +/- 1.00 0.037% * 0.0226% (0.05 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 14.73 +/- 1.13 0.013% * 0.0618% (0.14 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 19.21 +/- 0.31 0.002% * 0.2794% (0.65 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 17.07 +/- 1.00 0.006% * 0.1054% (0.24 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 20.40 +/- 0.53 0.002% * 0.3301% (0.76 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 17.02 +/- 0.49 0.005% * 0.1077% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 15.28 +/- 0.90 0.010% * 0.0521% (0.12 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 16.89 +/- 0.98 0.006% * 0.0706% (0.16 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 17.68 +/- 0.48 0.004% * 0.1012% (0.23 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 14.93 +/- 0.92 0.012% * 0.0322% (0.07 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.65 +/- 0.66 0.006% * 0.0626% (0.14 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 20.44 +/- 0.32 0.002% * 0.2103% (0.49 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 18.59 +/- 1.01 0.003% * 0.1032% (0.24 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 15.27 +/- 1.11 0.011% * 0.0272% (0.06 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 18.88 +/- 1.13 0.003% * 0.1033% (0.24 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 18.47 +/- 0.96 0.003% * 0.0817% (0.19 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 20.46 +/- 0.83 0.002% * 0.1473% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 18.62 +/- 0.74 0.003% * 0.0762% (0.18 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 15.11 +/- 0.77 0.011% * 0.0216% (0.05 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 17.82 +/- 0.66 0.004% * 0.0605% (0.14 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 24.56 +/- 0.42 0.001% * 0.4169% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 15.55 +/- 1.11 0.011% * 0.0191% (0.04 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 17.15 +/- 0.84 0.005% * 0.0375% (0.09 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 18.60 +/- 1.00 0.003% * 0.0506% (0.12 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 19.40 +/- 1.01 0.002% * 0.0639% (0.15 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 20.15 +/- 0.65 0.002% * 0.0728% (0.17 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 19.06 +/- 0.69 0.003% * 0.0447% (0.10 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.80 +/- 1.12 0.006% * 0.0187% (0.04 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.57 +/- 1.02 0.001% * 0.1008% (0.23 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 21.52 +/- 0.59 0.001% * 0.0762% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 23.11 +/- 0.94 0.001% * 0.1054% (0.24 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 22.40 +/- 0.70 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 22.54 +/- 0.57 0.001% * 0.0746% (0.17 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.02 +/- 0.41 0.001% * 0.0987% (0.23 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.28 +/- 0.44 0.001% * 0.0510% (0.12 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 22.98 +/- 0.58 0.001% * 0.0611% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 17.83 +/- 1.10 0.004% * 0.0116% (0.03 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 24.91 +/- 0.89 0.001% * 0.0834% (0.19 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 27.62 +/- 0.57 0.000% * 0.1032% (0.24 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 26.43 +/- 0.37 0.000% * 0.0757% (0.18 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 21.46 +/- 0.66 0.001% * 0.0197% (0.05 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 26.71 +/- 0.64 0.000% * 0.0639% (0.15 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 27.33 +/- 0.36 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 26.05 +/- 1.05 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 22.55 +/- 0.75 0.001% * 0.0138% (0.03 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.00 +/- 1.01 0.000% * 0.0531% (0.12 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.62 +/- 0.60 0.000% * 0.0269% (0.06 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 32.97 +/- 0.29 0.000% * 0.0384% (0.09 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.77 +/- 1.00 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 30.88 +/- 1.01 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.883, support = 5.02, residual support = 160.6: * O T QB LYS+ 65 - QD LYS+ 65 2.14 +/- 0.22 55.444% * 78.9010% (1.00 5.08 160.82) = 84.406% kept O T QB LYS+ 102 - QD LYS+ 102 2.27 +/- 0.33 44.200% * 18.2842% (0.25 4.75 159.20) = 15.593% kept HB3 GLN 17 - QD LYS+ 65 6.85 +/- 1.03 0.097% * 0.1886% (0.61 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.47 +/- 0.38 0.072% * 0.1760% (0.57 0.02 26.45) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.58 +/- 0.97 0.149% * 0.0196% (0.06 0.02 22.56) = 0.000% T QB LYS+ 102 - QD LYS+ 38 9.50 +/- 1.88 0.014% * 0.0557% (0.18 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.68 +/- 0.63 0.001% * 0.3102% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 10.58 +/- 0.53 0.004% * 0.0643% (0.21 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 10.05 +/- 0.75 0.006% * 0.0398% (0.13 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.59 +/- 0.57 0.002% * 0.0567% (0.18 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.32 +/- 0.54 0.005% * 0.0213% (0.07 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 15.69 +/- 0.36 0.000% * 0.2597% (0.84 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 12.45 +/- 1.19 0.002% * 0.0295% (0.09 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.33 +/- 0.64 0.000% * 0.1167% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 15.83 +/- 0.72 0.000% * 0.0784% (0.25 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.16 +/- 0.60 0.000% * 0.3047% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 12.95 +/- 0.82 0.001% * 0.0142% (0.05 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.89 +/- 1.09 0.000% * 0.0445% (0.14 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.45 +/- 1.26 0.000% * 0.0754% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 17.55 +/- 0.52 0.000% * 0.0322% (0.10 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.38 +/- 0.30 0.000% * 0.0770% (0.25 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 18.76 +/- 0.40 0.000% * 0.0436% (0.14 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.99 +/- 0.97 0.000% * 0.0786% (0.25 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 19.65 +/- 0.52 0.000% * 0.0568% (0.18 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.89 +/- 0.75 0.000% * 0.0775% (0.25 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.35 +/- 0.50 0.000% * 0.0476% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.80 +/- 0.55 0.000% * 0.0270% (0.09 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.51 +/- 0.99 0.000% * 0.0656% (0.21 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.72 +/- 1.21 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.16 +/- 0.91 0.000% * 0.0344% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 18.69 +/- 1.07 0.000% * 0.0192% (0.06 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 25.43 +/- 0.76 0.000% * 0.0768% (0.25 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.01 +/- 1.07 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.06 +/- 0.82 0.000% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 25.08 +/- 0.76 0.000% * 0.0475% (0.15 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 23.51 +/- 1.38 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 25.65 +/- 0.29 0.000% * 0.0474% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 26.86 +/- 0.52 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.38 +/- 1.24 0.000% * 0.0179% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.03 +/- 0.65 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 160.8: * O T HG2 LYS+ 65 - QD LYS+ 65 2.31 +/- 0.09 87.261% * 95.9883% (1.00 4.44 160.82) = 99.997% kept T QD LYS+ 66 - QD LYS+ 65 6.18 +/- 0.67 0.300% * 0.3142% (0.73 0.02 26.45) = 0.001% O HB3 LYS+ 111 - HD2 LYS+ 111 3.52 +/- 0.23 7.599% * 0.0116% (0.03 0.02 313.63) = 0.001% O HB3 LYS+ 111 - HD3 LYS+ 111 3.78 +/- 0.10 4.656% * 0.0188% (0.04 0.02 313.63) = 0.001% HG LEU 104 - QD LYS+ 102 7.47 +/- 1.03 0.127% * 0.0273% (0.06 0.02 0.18) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 12.66 +/- 0.57 0.004% * 0.3614% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 15.12 +/- 0.67 0.001% * 0.4288% (0.99 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 13.07 +/- 1.51 0.004% * 0.1084% (0.25 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.89 +/- 0.53 0.015% * 0.0176% (0.04 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 17.05 +/- 0.97 0.001% * 0.4288% (0.99 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 10.84 +/- 0.70 0.009% * 0.0197% (0.05 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.64 +/- 0.96 0.001% * 0.0963% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 12.00 +/- 1.09 0.006% * 0.0243% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 14.22 +/- 0.59 0.002% * 0.0668% (0.15 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 15.75 +/- 0.71 0.001% * 0.1079% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 16.23 +/- 1.78 0.001% * 0.1062% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.40 +/- 0.41 0.001% * 0.0783% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 15.72 +/- 1.96 0.001% * 0.0657% (0.15 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 13.91 +/- 1.11 0.002% * 0.0273% (0.06 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.31 +/- 0.50 0.000% * 0.1079% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 18.32 +/- 0.66 0.000% * 0.1084% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.08 +/- 1.72 0.000% * 0.0783% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 16.05 +/- 0.97 0.001% * 0.0267% (0.06 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 19.58 +/- 1.37 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.75 +/- 1.12 0.000% * 0.0574% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.42 +/- 0.93 0.001% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 19.49 +/- 0.50 0.000% * 0.0758% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.60 +/- 0.82 0.000% * 0.0913% (0.21 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 20.71 +/- 0.73 0.000% * 0.0895% (0.21 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 20.49 +/- 0.86 0.000% * 0.0778% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.10 +/- 0.38 0.000% * 0.0660% (0.15 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 19.45 +/- 0.96 0.000% * 0.0481% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 20.31 +/- 0.86 0.000% * 0.0554% (0.13 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 22.97 +/- 0.50 0.000% * 0.1071% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 21.84 +/- 0.70 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 23.68 +/- 0.76 0.000% * 0.1062% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 22.59 +/- 0.71 0.000% * 0.0790% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 24.19 +/- 1.04 0.000% * 0.1094% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 18.41 +/- 0.77 0.000% * 0.0197% (0.05 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 18.36 +/- 0.75 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.18 +/- 1.21 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 23.58 +/- 0.81 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.72 +/- 0.91 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 18.03 +/- 0.93 0.000% * 0.0102% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.62 +/- 0.84 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.73 +/- 0.95 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 23.53 +/- 0.88 0.000% * 0.0238% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 23.15 +/- 0.80 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.77 +/- 0.31 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 26.10 +/- 0.78 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.8: * O T QE LYS+ 65 - QD LYS+ 65 2.11 +/- 0.02 99.933% * 96.2682% (1.00 4.00 160.82) = 100.000% kept HB2 ASN 35 - QD LYS+ 38 7.49 +/- 0.33 0.053% * 0.0533% (0.11 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 38 10.57 +/- 1.08 0.008% * 0.0789% (0.16 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.23 +/- 1.38 0.001% * 0.4317% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 13.08 +/- 0.83 0.002% * 0.0738% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 15.42 +/- 1.11 0.001% * 0.1123% (0.23 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 15.85 +/- 0.39 0.001% * 0.0849% (0.18 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 16.93 +/- 0.69 0.000% * 0.1091% (0.23 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 23.14 +/- 0.74 0.000% * 0.4645% (0.97 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 19.03 +/- 0.92 0.000% * 0.1174% (0.24 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 22.10 +/- 0.79 0.000% * 0.2919% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 19.25 +/- 0.81 0.000% * 0.0812% (0.17 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 25.56 +/- 0.60 0.000% * 0.4443% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 22.52 +/- 0.55 0.000% * 0.1807% (0.38 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.78 +/- 1.06 0.000% * 0.0879% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 22.14 +/- 1.04 0.000% * 0.1100% (0.23 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.49 +/- 0.89 0.000% * 0.1192% (0.25 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.92 +/- 0.99 0.000% * 0.1217% (0.25 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 21.45 +/- 1.01 0.000% * 0.0737% (0.15 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 20.27 +/- 1.19 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.86 +/- 1.03 0.000% * 0.0681% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 20.51 +/- 1.31 0.000% * 0.0277% (0.06 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 27.68 +/- 1.33 0.000% * 0.1069% (0.22 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 27.43 +/- 1.48 0.000% * 0.0661% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 25.75 +/- 1.06 0.000% * 0.0457% (0.09 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.05 +/- 1.02 0.000% * 0.1150% (0.24 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.72 +/- 1.15 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.26 +/- 1.04 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 29.83 +/- 1.12 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 28.46 +/- 0.44 0.000% * 0.0330% (0.07 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 160.7: * T HA LYS+ 65 - QE LYS+ 65 3.71 +/- 0.61 88.042% * 95.6283% (0.92 4.75 160.82) = 99.957% kept HA2 GLY 16 - QE LYS+ 65 5.86 +/- 1.39 7.984% * 0.4211% (0.97 0.02 0.02) = 0.040% T HA GLN 32 - QE LYS+ 33 7.05 +/- 1.20 3.652% * 0.0444% (0.10 0.02 12.89) = 0.002% HA2 GLY 16 - QE LYS+ 33 11.83 +/- 1.45 0.160% * 0.2165% (0.50 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 15.48 +/- 1.09 0.031% * 0.4128% (0.95 0.02 0.02) = 0.000% T HA LYS+ 65 - QE LYS+ 33 14.61 +/- 1.39 0.041% * 0.2071% (0.47 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.98 +/- 0.83 0.016% * 0.2470% (0.57 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 19.23 +/- 0.76 0.007% * 0.2823% (0.65 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 17.19 +/- 0.69 0.015% * 0.1088% (0.25 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 20.34 +/- 1.14 0.005% * 0.3335% (0.76 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.03 +/- 0.95 0.007% * 0.2165% (0.50 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 20.47 +/- 1.10 0.005% * 0.2124% (0.49 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.26 +/- 1.14 0.007% * 0.1451% (0.33 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 20.48 +/- 1.36 0.005% * 0.1488% (0.34 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 20.85 +/- 1.25 0.004% * 0.1714% (0.39 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 24.52 +/- 0.82 0.001% * 0.4211% (0.97 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.64 +/- 1.35 0.004% * 0.1270% (0.29 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 23.63 +/- 1.40 0.002% * 0.2122% (0.49 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.34 +/- 1.29 0.002% * 0.0864% (0.20 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.45 +/- 0.89 0.003% * 0.0559% (0.13 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 21.67 +/- 0.96 0.003% * 0.0393% (0.09 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.20 +/- 1.48 0.001% * 0.0765% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 26.77 +/- 1.20 0.001% * 0.1092% (0.25 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 26.42 +/- 0.68 0.001% * 0.0764% (0.18 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 160.8: * T QB LYS+ 65 - QE LYS+ 65 2.89 +/- 0.68 89.741% * 97.1316% (1.00 5.08 160.82) = 99.976% kept HB3 GLN 17 - QE LYS+ 65 6.72 +/- 1.85 4.486% * 0.2321% (0.61 0.02 0.02) = 0.012% HB2 LEU 71 - QE LYS+ 33 5.58 +/- 1.25 4.171% * 0.1963% (0.51 0.02 0.02) = 0.009% QB LYS+ 66 - QE LYS+ 65 6.77 +/- 0.75 0.956% * 0.2167% (0.57 0.02 26.45) = 0.002% HB VAL 41 - QE LYS+ 33 7.92 +/- 1.56 0.540% * 0.0738% (0.19 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 13.67 +/- 1.18 0.018% * 0.3819% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 11.39 +/- 1.35 0.048% * 0.1193% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 15.74 +/- 0.96 0.006% * 0.3197% (0.84 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.03 +/- 1.25 0.008% * 0.1967% (0.51 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 15.69 +/- 1.05 0.006% * 0.1928% (0.50 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.38 +/- 1.26 0.007% * 0.1114% (0.29 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 16.32 +/- 0.96 0.005% * 0.1436% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 21.25 +/- 0.61 0.001% * 0.3751% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.58 +/- 0.98 0.006% * 0.0491% (0.13 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 21.05 +/- 1.16 0.001% * 0.1643% (0.43 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 20.94 +/- 0.88 0.001% * 0.0954% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 160.8: * O T HG2 LYS+ 65 - QE LYS+ 65 2.64 +/- 0.25 98.608% * 96.7426% (1.00 4.44 160.82) = 99.996% kept QD LYS+ 66 - QE LYS+ 65 6.53 +/- 1.17 0.757% * 0.3166% (0.73 0.02 26.45) = 0.003% QG2 THR 26 - QE LYS+ 33 7.12 +/- 1.38 0.545% * 0.2222% (0.51 0.02 0.02) = 0.001% HB2 LYS+ 74 - QE LYS+ 65 12.62 +/- 1.19 0.012% * 0.3642% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 12.18 +/- 1.48 0.014% * 0.1872% (0.43 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 15.01 +/- 1.25 0.004% * 0.4322% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 10.87 +/- 1.40 0.031% * 0.0499% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 17.25 +/- 1.19 0.001% * 0.4322% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 14.74 +/- 1.01 0.005% * 0.0971% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.57 +/- 1.22 0.002% * 0.2242% (0.51 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 14.19 +/- 1.35 0.006% * 0.0673% (0.15 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 16.58 +/- 1.67 0.002% * 0.1628% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 15.95 +/- 0.71 0.002% * 0.1087% (0.25 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 14.73 +/- 1.08 0.004% * 0.0559% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 20.54 +/- 1.74 0.001% * 0.2222% (0.51 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 18.41 +/- 0.57 0.001% * 0.1087% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 15.51 +/- 1.39 0.003% * 0.0346% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 19.62 +/- 0.74 0.001% * 0.0764% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.15 +/- 1.56 0.001% * 0.0559% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 24.67 +/- 1.11 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 160.8: * O T QD LYS+ 65 - QE LYS+ 65 2.11 +/- 0.02 99.969% * 95.8064% (1.00 4.00 160.82) = 100.000% kept QB ALA 57 - QE LYS+ 65 9.40 +/- 0.93 0.016% * 0.1332% (0.28 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 33 10.57 +/- 1.08 0.008% * 0.2273% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 14.50 +/- 1.41 0.001% * 0.2712% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.93 +/- 0.84 0.001% * 0.4780% (1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.23 +/- 1.38 0.001% * 0.2463% (0.51 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 15.47 +/- 1.14 0.001% * 0.2441% (0.51 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 14.50 +/- 1.41 0.001% * 0.1394% (0.29 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 15.76 +/- 1.14 0.001% * 0.1634% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 15.97 +/- 0.99 0.001% * 0.1798% (0.38 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 16.93 +/- 0.69 0.000% * 0.1394% (0.29 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.78 +/- 1.06 0.000% * 0.4422% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.29 +/- 1.27 0.000% * 0.2457% (0.51 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 23.00 +/- 1.20 0.000% * 0.4748% (0.99 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.20 +/- 1.10 0.000% * 0.0685% (0.14 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.92 +/- 0.99 0.000% * 0.2712% (0.57 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 21.10 +/- 1.18 0.000% * 0.0924% (0.19 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.49 +/- 0.89 0.000% * 0.1194% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 21.45 +/- 1.01 0.000% * 0.0739% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 23.62 +/- 1.47 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 27.68 +/- 1.33 0.000% * 0.0614% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 27.43 +/- 1.48 0.000% * 0.0380% (0.08 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 111.9: * O T QB LYS+ 66 - HA LYS+ 66 2.38 +/- 0.09 96.028% * 97.8040% (1.00 4.98 111.86) = 99.991% kept QB LYS+ 65 - HA LYS+ 66 4.10 +/- 0.19 3.953% * 0.2224% (0.57 0.02 26.45) = 0.009% HG LEU 123 - HA LYS+ 66 10.80 +/- 0.96 0.014% * 0.2224% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.90 +/- 0.18 0.002% * 0.2067% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 15.99 +/- 0.57 0.001% * 0.3716% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 18.28 +/- 0.26 0.000% * 0.3523% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 19.80 +/- 0.86 0.000% * 0.3282% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.46 +/- 0.67 0.000% * 0.2699% (0.69 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 23.88 +/- 0.28 0.000% * 0.2224% (0.57 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QG LYS+ 66 - HA LYS+ 66 2.66 +/- 0.33 96.751% * 96.9006% (1.00 4.31 111.86) = 99.990% kept HB3 LEU 67 - HA LYS+ 66 5.95 +/- 0.46 1.241% * 0.4250% (0.95 0.02 10.14) = 0.006% T HG LEU 67 - HA LYS+ 66 5.64 +/- 0.94 1.851% * 0.1686% (0.38 0.02 10.14) = 0.003% QB ALA 61 - HA LYS+ 66 8.22 +/- 0.17 0.132% * 0.3753% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HA LYS+ 66 12.78 +/- 0.50 0.010% * 0.2187% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 13.64 +/- 0.77 0.006% * 0.2187% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 14.82 +/- 0.34 0.004% * 0.2364% (0.53 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 16.49 +/- 0.65 0.002% * 0.4250% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 16.20 +/- 0.28 0.002% * 0.2725% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 22.91 +/- 1.68 0.000% * 0.3897% (0.87 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 25.49 +/- 0.64 0.000% * 0.2907% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 25.90 +/- 0.72 0.000% * 0.0787% (0.18 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * T QD LYS+ 66 - HA LYS+ 66 2.35 +/- 0.29 99.414% * 97.7274% (1.00 4.31 111.86) = 99.998% kept HG2 LYS+ 65 - HA LYS+ 66 6.45 +/- 0.90 0.569% * 0.3290% (0.73 0.02 26.45) = 0.002% HB3 LYS+ 121 - HA LYS+ 66 12.30 +/- 0.80 0.009% * 0.3113% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 13.69 +/- 1.28 0.004% * 0.3628% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 15.72 +/- 0.52 0.002% * 0.3113% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 16.03 +/- 0.29 0.001% * 0.1701% (0.38 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.35 +/- 0.24 0.001% * 0.2931% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 18.01 +/- 0.55 0.001% * 0.2384% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.23 +/- 0.53 0.000% * 0.2565% (0.57 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.78, residual support = 111.9: * T QE LYS+ 66 - HA LYS+ 66 4.07 +/- 0.26 99.368% * 99.2656% (1.00 3.78 111.86) = 99.999% kept HB2 ASN 69 - HA LYS+ 66 9.68 +/- 0.61 0.627% * 0.1621% (0.31 0.02 0.02) = 0.001% HB3 ASN 35 - HA LYS+ 66 23.30 +/- 0.45 0.003% * 0.4555% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 24.37 +/- 0.35 0.002% * 0.1169% (0.22 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 111.9: * O T HA LYS+ 66 - QB LYS+ 66 2.38 +/- 0.09 99.901% * 99.7946% (1.00 4.98 111.86) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 7.63 +/- 0.31 0.098% * 0.0543% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 21.15 +/- 0.38 0.000% * 0.0892% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 24.16 +/- 0.28 0.000% * 0.0619% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.8: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 94.340% * 96.8960% (1.00 4.31 111.86) = 99.988% kept T HG LEU 67 - QB LYS+ 66 4.26 +/- 1.25 4.926% * 0.1689% (0.38 0.02 10.14) = 0.009% HB3 LEU 67 - QB LYS+ 66 4.91 +/- 0.53 0.655% * 0.4257% (0.95 0.02 10.14) = 0.003% QB ALA 61 - QB LYS+ 66 6.96 +/- 0.13 0.062% * 0.3758% (0.84 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 9.97 +/- 0.70 0.008% * 0.2190% (0.49 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 10.53 +/- 0.46 0.005% * 0.2190% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 12.94 +/- 0.27 0.002% * 0.2729% (0.61 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 14.23 +/- 0.64 0.001% * 0.4257% (0.95 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.65 +/- 0.34 0.001% * 0.2367% (0.53 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 19.22 +/- 1.51 0.000% * 0.3903% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 22.00 +/- 0.62 0.000% * 0.2911% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 22.26 +/- 0.69 0.000% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QD LYS+ 66 - QB LYS+ 66 2.31 +/- 0.17 99.312% * 97.7240% (1.00 4.31 111.86) = 99.998% kept T HG2 LYS+ 65 - QB LYS+ 66 6.37 +/- 0.75 0.626% * 0.3295% (0.73 0.02 26.45) = 0.002% HB3 LYS+ 121 - QB LYS+ 66 8.89 +/- 0.72 0.035% * 0.3117% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 66 10.23 +/- 0.92 0.017% * 0.3634% (0.80 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 12.77 +/- 0.48 0.004% * 0.3117% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.81 +/- 0.25 0.002% * 0.1703% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 15.24 +/- 0.51 0.001% * 0.2388% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 15.85 +/- 0.50 0.001% * 0.2569% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.46 +/- 0.22 0.001% * 0.2936% (0.65 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 111.9: * T QE LYS+ 66 - QB LYS+ 66 2.92 +/- 0.56 99.863% * 99.2573% (1.00 3.74 111.86) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.58 +/- 0.46 0.134% * 0.1639% (0.31 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 20.69 +/- 0.43 0.001% * 0.4606% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 21.00 +/- 0.27 0.001% * 0.1182% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T HA LYS+ 66 - QG LYS+ 66 2.66 +/- 0.33 93.553% * 99.7093% (1.00 4.31 111.86) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.64 +/- 0.94 1.634% * 0.0356% (0.08 0.02 10.14) = 0.001% HA1 GLY 16 - HG LEU 67 7.66 +/- 1.27 4.678% * 0.0048% (0.01 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 8.04 +/- 0.44 0.133% * 0.0626% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 22.33 +/- 1.01 0.000% * 0.1029% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 24.84 +/- 0.55 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 19.30 +/- 1.28 0.001% * 0.0079% (0.02 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 24.92 +/- 0.43 0.000% * 0.0055% (0.01 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.8: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 90.611% * 97.2467% (1.00 4.31 111.86) = 99.985% kept QB LYS+ 65 - QG LYS+ 66 3.82 +/- 0.99 4.570% * 0.2557% (0.57 0.02 26.45) = 0.013% T QB LYS+ 66 - HG LEU 67 4.26 +/- 1.25 4.695% * 0.0348% (0.08 0.02 10.14) = 0.002% HG LEU 123 - QG LYS+ 66 7.77 +/- 0.92 0.042% * 0.2557% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.41 +/- 1.10 0.062% * 0.0197% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 14.95 +/- 1.00 0.001% * 0.4272% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.56 +/- 0.71 0.001% * 0.2376% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 14.89 +/- 0.55 0.001% * 0.4050% (0.90 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 10.16 +/- 0.90 0.008% * 0.0183% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 11.29 +/- 0.89 0.004% * 0.0329% (0.07 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 17.35 +/- 1.29 0.000% * 0.3772% (0.84 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.29 +/- 0.95 0.000% * 0.3102% (0.69 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 11.38 +/- 1.43 0.004% * 0.0197% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 19.62 +/- 0.60 0.000% * 0.2557% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 14.58 +/- 1.06 0.001% * 0.0290% (0.06 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 14.81 +/- 1.48 0.001% * 0.0239% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 16.74 +/- 0.76 0.000% * 0.0312% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 22.52 +/- 0.80 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 749 (1.44, 1.44, 25.66 ppm): 2 diagonal assignments: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept HG LEU 67 - HG LEU 67 (0.03) kept Peak 750 (1.51, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 111.9: * O T QD LYS+ 66 - QG LYS+ 66 2.08 +/- 0.03 98.900% * 97.3339% (1.00 4.00 111.86) = 99.997% kept HG2 LYS+ 65 - QG LYS+ 66 5.98 +/- 1.17 0.782% * 0.3534% (0.73 0.02 26.45) = 0.003% T QD LYS+ 66 - HG LEU 67 6.19 +/- 0.98 0.237% * 0.0375% (0.08 0.02 10.14) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 9.61 +/- 1.01 0.014% * 0.3343% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 10.93 +/- 1.61 0.010% * 0.3897% (0.80 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 14.01 +/- 1.34 0.001% * 0.3343% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 9.26 +/- 1.43 0.018% * 0.0257% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.55 +/- 1.21 0.015% * 0.0272% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 10.39 +/- 1.45 0.010% * 0.0300% (0.06 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 10.48 +/- 1.39 0.008% * 0.0257% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 14.40 +/- 0.54 0.001% * 0.1827% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 15.69 +/- 0.79 0.001% * 0.2560% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 16.11 +/- 0.40 0.000% * 0.2755% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 17.06 +/- 0.39 0.000% * 0.3148% (0.65 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 13.97 +/- 0.74 0.001% * 0.0141% (0.03 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 16.15 +/- 0.70 0.000% * 0.0242% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 16.16 +/- 0.82 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 18.04 +/- 1.11 0.000% * 0.0212% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 111.9: * O T QE LYS+ 66 - QG LYS+ 66 2.15 +/- 0.09 99.802% * 99.0861% (1.00 3.43 111.86) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.09 +/- 0.94 0.123% * 0.0444% (0.08 0.02 10.14) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.59 +/- 0.90 0.008% * 0.1781% (0.31 0.02 0.02) = 0.000% HB2 ASN 69 - HG LEU 67 7.72 +/- 0.96 0.066% * 0.0137% (0.02 0.02 3.01) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.86 +/- 0.97 0.000% * 0.5006% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 21.50 +/- 0.53 0.000% * 0.1285% (0.22 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.75 +/- 1.24 0.000% * 0.0385% (0.07 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 22.01 +/- 0.79 0.000% * 0.0099% (0.02 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * T HA LYS+ 66 - QD LYS+ 66 2.35 +/- 0.29 99.926% * 99.6763% (1.00 4.31 111.86) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 8.31 +/- 0.48 0.069% * 0.0625% (0.14 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 13.69 +/- 1.28 0.004% * 0.0575% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.58 +/- 1.18 0.000% * 0.1029% (0.22 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 17.68 +/- 1.52 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 26.36 +/- 0.76 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 23.69 +/- 1.77 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 25.76 +/- 0.76 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.82, 1.51, 29.56 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 111.9: * O T QB LYS+ 66 - QD LYS+ 66 2.31 +/- 0.17 96.448% * 97.1098% (1.00 4.31 111.86) = 99.990% kept T QB LYS+ 65 - QD LYS+ 66 4.50 +/- 0.79 3.412% * 0.2553% (0.57 0.02 26.45) = 0.009% HG LEU 123 - QD LYS+ 66 8.10 +/- 0.87 0.067% * 0.2553% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 9.00 +/- 0.40 0.032% * 0.0317% (0.07 0.02 2.34) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 10.23 +/- 0.92 0.017% * 0.0561% (0.12 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 15.76 +/- 1.14 0.001% * 0.4266% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.19 +/- 0.80 0.002% * 0.2373% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 16.55 +/- 0.87 0.001% * 0.4044% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 11.70 +/- 0.84 0.007% * 0.0385% (0.09 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 12.28 +/- 0.75 0.005% * 0.0468% (0.10 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 18.40 +/- 1.30 0.000% * 0.3767% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 17.90 +/- 0.80 0.001% * 0.3098% (0.69 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 15.56 +/- 1.53 0.002% * 0.0530% (0.12 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 14.56 +/- 0.87 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 21.28 +/- 0.95 0.000% * 0.2553% (0.57 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 17.17 +/- 0.96 0.001% * 0.0503% (0.11 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 17.18 +/- 1.57 0.001% * 0.0295% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 21.37 +/- 1.29 0.000% * 0.0317% (0.07 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.44, 1.51, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 111.9: * O T QG LYS+ 66 - QD LYS+ 66 2.08 +/- 0.03 99.533% * 96.2092% (1.00 4.00 111.86) = 99.999% kept HB3 LEU 67 - QD LYS+ 66 6.90 +/- 0.83 0.110% * 0.4551% (0.95 0.02 10.14) = 0.001% T HG LEU 67 - QD LYS+ 66 6.19 +/- 0.98 0.237% * 0.1805% (0.38 0.02 10.14) = 0.000% QB ALA 61 - QD LYS+ 66 7.69 +/- 0.90 0.060% * 0.4018% (0.84 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 11.78 +/- 1.10 0.004% * 0.2342% (0.49 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.42 +/- 1.22 0.003% * 0.2342% (0.49 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 10.93 +/- 1.61 0.010% * 0.0598% (0.12 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 10.22 +/- 1.69 0.013% * 0.0291% (0.06 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.40 +/- 0.74 0.001% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 11.64 +/- 1.41 0.004% * 0.0566% (0.12 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 10.39 +/- 1.45 0.010% * 0.0225% (0.05 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 10.50 +/- 1.32 0.008% * 0.0291% (0.06 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 16.29 +/- 0.96 0.000% * 0.4551% (0.95 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.10 +/- 0.52 0.001% * 0.2531% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 14.42 +/- 1.86 0.002% * 0.0519% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 21.07 +/- 1.82 0.000% * 0.4173% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 14.81 +/- 0.47 0.001% * 0.0500% (0.10 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 14.53 +/- 1.03 0.001% * 0.0363% (0.08 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 17.62 +/- 1.75 0.000% * 0.0566% (0.12 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 24.09 +/- 0.83 0.000% * 0.3112% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 24.38 +/- 1.16 0.000% * 0.0842% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 21.15 +/- 1.49 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 25.37 +/- 0.95 0.000% * 0.0387% (0.08 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 24.96 +/- 1.06 0.000% * 0.0105% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.51, 1.51, 29.56 ppm): 2 diagonal assignments: * QD LYS+ 66 - QD LYS+ 66 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.33, residual support = 111.9: * O T QE LYS+ 66 - QD LYS+ 66 2.11 +/- 0.03 99.978% * 98.9913% (1.00 3.33 111.86) = 100.000% kept HB2 ASN 69 - QD LYS+ 66 10.19 +/- 1.17 0.012% * 0.1835% (0.31 0.02 0.02) = 0.000% T QE LYS+ 66 - HD2 LYS+ 121 11.05 +/- 1.63 0.009% * 0.0739% (0.12 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.37 +/- 1.09 0.000% * 0.5156% (0.87 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 15.87 +/- 1.98 0.001% * 0.0228% (0.04 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 22.93 +/- 0.75 0.000% * 0.1323% (0.22 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 22.51 +/- 1.59 0.000% * 0.0641% (0.11 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 25.60 +/- 0.77 0.000% * 0.0165% (0.03 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.78, residual support = 111.9: * T HA LYS+ 66 - QE LYS+ 66 4.07 +/- 0.26 97.518% * 99.5646% (1.00 3.78 111.86) = 99.999% kept HA LYS+ 81 - HB2 ASP- 76 7.93 +/- 0.43 1.998% * 0.0169% (0.03 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 9.98 +/- 0.48 0.470% * 0.0713% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.80 +/- 1.08 0.003% * 0.1173% (0.22 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 24.37 +/- 0.35 0.002% * 0.1095% (0.21 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 26.68 +/- 0.43 0.001% * 0.0813% (0.15 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.80 +/- 0.47 0.006% * 0.0148% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.04 +/- 0.42 0.002% * 0.0244% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 759 (1.82, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.978, support = 3.79, residual support = 107.5: * T QB LYS+ 66 - QE LYS+ 66 2.92 +/- 0.56 91.750% * 57.2734% (1.00 3.74 111.86) = 94.914% kept QB LYS+ 65 - QE LYS+ 66 5.53 +/- 0.80 6.902% * 40.7676% (0.57 4.70 26.45) = 5.082% kept HG LEU 123 - QE LYS+ 66 6.59 +/- 1.10 1.294% * 0.1735% (0.57 0.02 0.02) = 0.004% HG2 PRO 93 - QE LYS+ 66 16.28 +/- 0.68 0.005% * 0.2748% (0.90 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 16.69 +/- 0.86 0.004% * 0.2898% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 12.91 +/- 0.42 0.017% * 0.0571% (0.19 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 66 15.44 +/- 0.66 0.005% * 0.1612% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 18.59 +/- 1.09 0.002% * 0.2559% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.04 +/- 1.08 0.002% * 0.2105% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.39 +/- 0.43 0.006% * 0.0361% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 20.76 +/- 0.85 0.001% * 0.1735% (0.57 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.03 +/- 0.74 0.003% * 0.0603% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.19 +/- 0.75 0.003% * 0.0335% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 19.63 +/- 0.56 0.001% * 0.0532% (0.17 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 21.00 +/- 0.27 0.001% * 0.0637% (0.21 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 19.45 +/- 0.48 0.001% * 0.0361% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.91 +/- 0.33 0.001% * 0.0438% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 29.53 +/- 0.44 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 761 (1.44, 2.87, 42.12 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 111.9: * O T QG LYS+ 66 - QE LYS+ 66 2.15 +/- 0.09 97.883% * 95.2612% (1.00 3.43 111.86) = 99.998% kept HG LEU 80 - HB2 ASP- 76 5.49 +/- 1.54 1.489% * 0.0746% (0.13 0.02 3.79) = 0.001% HB3 LEU 67 - QE LYS+ 66 7.98 +/- 0.83 0.051% * 0.5249% (0.95 0.02 10.14) = 0.000% T HG LEU 67 - QE LYS+ 66 7.09 +/- 0.94 0.120% * 0.2083% (0.38 0.02 10.14) = 0.000% QB ALA 61 - QE LYS+ 66 7.97 +/- 0.94 0.048% * 0.4635% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.31 +/- 1.09 0.389% * 0.0202% (0.04 0.02 3.79) = 0.000% HB3 LEU 115 - QE LYS+ 66 10.99 +/- 0.96 0.007% * 0.2701% (0.49 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 13.06 +/- 1.12 0.002% * 0.2701% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 13.95 +/- 0.64 0.001% * 0.3366% (0.61 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.74 +/- 0.45 0.002% * 0.1091% (0.20 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 17.22 +/- 0.77 0.000% * 0.5249% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 12.88 +/- 0.35 0.002% * 0.0700% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.47 +/- 0.45 0.001% * 0.2919% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 14.94 +/- 0.56 0.001% * 0.0964% (0.17 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 14.01 +/- 0.55 0.001% * 0.0607% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.29 +/- 1.69 0.000% * 0.4813% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 24.77 +/- 0.65 0.000% * 0.3590% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 20.71 +/- 0.70 0.000% * 0.1091% (0.20 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 21.50 +/- 0.53 0.000% * 0.1154% (0.21 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 19.59 +/- 0.31 0.000% * 0.0562% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 21.18 +/- 1.09 0.000% * 0.0562% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 24.97 +/- 0.87 0.000% * 0.0972% (0.18 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 22.01 +/- 0.79 0.000% * 0.0433% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 26.50 +/- 0.90 0.000% * 0.1001% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.33, residual support = 111.9: * O T QD LYS+ 66 - QE LYS+ 66 2.11 +/- 0.03 99.756% * 96.3742% (1.00 3.33 111.86) = 100.000% kept HG2 LYS+ 65 - QE LYS+ 66 7.78 +/- 1.05 0.061% * 0.4202% (0.73 0.02 26.45) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 6.72 +/- 0.67 0.118% * 0.0633% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 9.82 +/- 0.94 0.012% * 0.3975% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 11.05 +/- 1.63 0.009% * 0.4634% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.94 +/- 0.52 0.018% * 0.0778% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.62 +/- 0.48 0.023% * 0.0452% (0.08 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 14.95 +/- 1.16 0.001% * 0.3975% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 16.89 +/- 0.68 0.000% * 0.3276% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 16.50 +/- 0.46 0.000% * 0.2172% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 17.66 +/- 0.78 0.000% * 0.3044% (0.53 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.84 +/- 0.35 0.000% * 0.3743% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 19.50 +/- 0.53 0.000% * 0.0681% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 20.52 +/- 1.00 0.000% * 0.0874% (0.15 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 22.93 +/- 0.75 0.000% * 0.1203% (0.21 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 22.82 +/- 0.42 0.000% * 0.0826% (0.14 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 25.60 +/- 0.77 0.000% * 0.0963% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 25.01 +/- 0.50 0.000% * 0.0826% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 34.2: * O T HB2 PRO 68 - HA PRO 68 2.63 +/- 0.19 99.996% * 96.6727% (0.84 2.00 34.24) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.95 +/- 0.49 0.002% * 1.0380% (0.90 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 16.99 +/- 0.72 0.001% * 1.1345% (0.98 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 24.19 +/- 0.92 0.000% * 1.1548% (1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 34.2: * O T HA PRO 68 - HB2 PRO 68 2.63 +/- 0.19 100.000% * 99.1920% (0.84 2.00 34.24) = 100.000% kept T HA PRO 68 - HB VAL 24 24.19 +/- 0.92 0.000% * 0.8080% (0.68 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 61.5: * O T HB2 ASN 69 - HA ASN 69 2.44 +/- 0.10 99.943% * 98.8841% (1.00 3.63 61.47) = 100.000% kept QE LYS+ 33 - HA ASN 69 9.66 +/- 1.59 0.047% * 0.0840% (0.15 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 11.82 +/- 0.85 0.010% * 0.1680% (0.31 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.65 +/- 0.55 0.000% * 0.5337% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.94 +/- 0.44 0.000% * 0.3302% (0.61 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.5: * O T HB3 ASN 69 - HA ASN 69 2.56 +/- 0.09 99.958% * 98.6355% (1.00 3.31 61.47) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.49 +/- 0.18 0.039% * 0.4325% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.47 +/- 1.41 0.002% * 0.4551% (0.76 0.02 0.02) = 0.000% QB CYSS 50 - HA ASN 69 22.95 +/- 0.35 0.000% * 0.4769% (0.80 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.68, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 61.5: * O T HA ASN 69 - HB2 ASN 69 2.44 +/- 0.10 99.998% * 98.9771% (1.00 3.63 61.47) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.42 +/- 0.54 0.002% * 0.4887% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 24.10 +/- 0.47 0.000% * 0.5342% (0.98 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.5: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 98.8585% (1.00 3.97 61.47) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.18 +/- 0.23 0.001% * 0.3618% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.97 +/- 1.53 0.000% * 0.3808% (0.76 0.02 0.02) = 0.000% QB CYSS 50 - HB2 ASN 69 24.29 +/- 0.37 0.000% * 0.3990% (0.80 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.5: * O T HA ASN 69 - HB3 ASN 69 2.56 +/- 0.09 99.998% * 98.8794% (1.00 3.31 61.47) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.32 +/- 0.47 0.002% * 0.5354% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 24.09 +/- 0.37 0.000% * 0.5852% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.90, 2.81, 37.49 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.5: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.996% * 98.9775% (1.00 3.97 61.47) = 100.000% kept QE LYS+ 66 - HB3 ASN 69 11.39 +/- 1.09 0.002% * 0.1540% (0.31 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 69 11.12 +/- 1.63 0.003% * 0.0770% (0.15 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.25 +/- 0.62 0.000% * 0.4890% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.38 +/- 0.51 0.000% * 0.3026% (0.61 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.3: * O T HB VAL 70 - HA VAL 70 3.00 +/- 0.10 97.144% * 97.0163% (1.00 4.31 83.26) = 99.999% kept HB3 ASP- 76 - HA SER 48 5.67 +/- 0.52 2.558% * 0.0256% (0.06 0.02 0.02) = 0.001% T QG GLN 17 - HA VAL 70 10.04 +/- 0.72 0.076% * 0.4459% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 10.35 +/- 0.85 0.068% * 0.1388% (0.31 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 12.23 +/- 0.28 0.022% * 0.3438% (0.76 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 12.06 +/- 0.93 0.027% * 0.2062% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 10.32 +/- 0.30 0.061% * 0.0890% (0.20 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 12.02 +/- 1.20 0.030% * 0.0544% (0.12 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 15.47 +/- 0.46 0.005% * 0.1666% (0.37 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.62 +/- 0.48 0.001% * 0.4255% (0.95 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 18.09 +/- 0.57 0.002% * 0.1016% (0.23 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 17.70 +/- 0.18 0.002% * 0.0783% (0.17 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 18.79 +/- 0.68 0.002% * 0.0969% (0.22 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 23.10 +/- 1.31 0.001% * 0.2161% (0.48 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.01 +/- 0.64 0.001% * 0.1122% (0.25 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 24.78 +/- 0.68 0.000% * 0.2180% (0.48 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.41 +/- 0.41 0.000% * 0.1025% (0.23 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 25.25 +/- 1.34 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 25.82 +/- 0.76 0.000% * 0.0431% (0.10 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 30.92 +/- 1.00 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 31.63 +/- 0.44 0.000% * 0.0203% (0.05 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 83.2: * O T QG1 VAL 70 - HA VAL 70 2.53 +/- 0.17 94.675% * 97.0167% (1.00 4.92 83.26) = 99.979% kept QD1 LEU 71 - HA VAL 70 5.40 +/- 0.98 5.184% * 0.3642% (0.92 0.02 31.16) = 0.021% T QG1 VAL 18 - HA VAL 70 8.35 +/- 0.13 0.075% * 0.3868% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 9.65 +/- 0.65 0.034% * 0.2234% (0.57 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 10.87 +/- 0.43 0.016% * 0.2393% (0.61 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 12.94 +/- 0.62 0.006% * 0.3642% (0.92 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 12.78 +/- 0.33 0.006% * 0.0881% (0.22 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 17.07 +/- 0.46 0.001% * 0.1874% (0.47 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 17.68 +/- 1.29 0.001% * 0.1765% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 18.65 +/- 1.44 0.001% * 0.0830% (0.21 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 21.69 +/- 0.54 0.000% * 0.1912% (0.48 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.16 +/- 0.71 0.000% * 0.0899% (0.23 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.44 +/- 0.70 0.000% * 0.0509% (0.13 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 25.30 +/- 0.62 0.000% * 0.1160% (0.29 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 25.12 +/- 0.88 0.000% * 0.1083% (0.27 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 24.12 +/- 0.32 0.000% * 0.0830% (0.21 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 28.07 +/- 0.55 0.000% * 0.1765% (0.45 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.14 +/- 0.38 0.000% * 0.0545% (0.14 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 83.3: * O T QG2 VAL 70 - HA VAL 70 2.34 +/- 0.06 99.999% * 99.6451% (0.80 4.00 83.26) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 19.19 +/- 0.53 0.000% * 0.2414% (0.39 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.16 +/- 0.25 0.000% * 0.1135% (0.18 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.3: * O T HA VAL 70 - HB VAL 70 3.00 +/- 0.10 86.867% * 97.3361% (1.00 4.31 83.26) = 99.993% kept HA VAL 18 - QG GLN 17 5.02 +/- 0.72 5.818% * 0.0576% (0.13 0.02 51.26) = 0.004% HA1 GLY 16 - QG GLN 17 4.71 +/- 0.23 6.146% * 0.0166% (0.04 0.02 18.18) = 0.001% HA VAL 18 - HB VAL 70 7.99 +/- 0.30 0.255% * 0.3100% (0.69 0.02 0.02) = 0.001% HA1 GLY 16 - HB VAL 70 6.71 +/- 0.41 0.774% * 0.0893% (0.20 0.02 0.02) = 0.001% HB2 SER 37 - HB VAL 70 11.40 +/- 0.66 0.031% * 0.2197% (0.49 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 10.04 +/- 0.72 0.067% * 0.0838% (0.19 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.68 +/- 0.43 0.010% * 0.3915% (0.87 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 16.00 +/- 0.52 0.004% * 0.4513% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 16.77 +/- 0.31 0.003% * 0.3277% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.68 +/- 1.51 0.008% * 0.0727% (0.16 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 14.30 +/- 1.27 0.009% * 0.0408% (0.09 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 15.46 +/- 1.59 0.006% * 0.0609% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 18.58 +/- 1.00 0.002% * 0.0838% (0.19 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 24.78 +/- 0.68 0.000% * 0.2737% (0.61 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.41 +/- 0.41 0.000% * 0.1125% (0.25 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 18.09 +/- 0.57 0.002% * 0.0209% (0.05 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 23.10 +/- 1.31 0.000% * 0.0508% (0.11 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 782 (2.20, 2.20, 34.17 ppm): 2 diagonal assignments: * HB VAL 70 - HB VAL 70 (1.00) kept QG GLN 17 - QG GLN 17 (0.18) kept Peak 783 (0.86, 2.20, 34.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.32, residual support = 83.3: * O T QG1 VAL 70 - HB VAL 70 2.14 +/- 0.00 99.120% * 98.1825% (1.00 5.32 83.26) = 99.999% kept QD1 LEU 71 - HB VAL 70 6.82 +/- 0.70 0.133% * 0.3405% (0.92 0.02 31.16) = 0.000% QG1 VAL 18 - HB VAL 70 6.92 +/- 0.26 0.087% * 0.3615% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 70 6.77 +/- 0.62 0.113% * 0.2088% (0.57 0.02 0.02) = 0.000% QG1 VAL 18 - QG GLN 17 5.53 +/- 0.22 0.341% * 0.0672% (0.18 0.02 51.26) = 0.000% QD1 LEU 71 - QG GLN 17 7.29 +/- 1.44 0.162% * 0.0632% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 70 10.92 +/- 0.62 0.006% * 0.3405% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 10.32 +/- 0.46 0.008% * 0.2237% (0.61 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 9.06 +/- 0.63 0.021% * 0.0685% (0.19 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.44 +/- 0.42 0.008% * 0.0388% (0.11 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 14.32 +/- 0.73 0.001% * 0.0632% (0.17 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 18.06 +/- 0.58 0.000% * 0.0416% (0.11 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 83.3: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.01 99.979% * 99.9139% (0.80 4.31 83.26) = 100.000% kept T QG2 VAL 70 - QG GLN 17 8.79 +/- 0.52 0.021% * 0.0861% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 83.3: * O T HA VAL 70 - QG1 VAL 70 2.53 +/- 0.17 99.100% * 98.0769% (1.00 4.92 83.26) = 99.999% kept T HA VAL 18 - QG1 VAL 70 8.49 +/- 0.66 0.204% * 0.2740% (0.69 0.02 0.02) = 0.001% HA1 GLY 16 - QG1 VAL 70 6.63 +/- 0.53 0.627% * 0.0789% (0.20 0.02 0.02) = 0.001% HB2 SER 37 - QG1 VAL 70 9.10 +/- 0.80 0.050% * 0.1942% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.62 +/- 0.35 0.011% * 0.3460% (0.87 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 13.50 +/- 0.50 0.005% * 0.3989% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 14.76 +/- 0.21 0.003% * 0.2897% (0.73 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 21.69 +/- 0.54 0.000% * 0.2419% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.16 +/- 0.71 0.000% * 0.0995% (0.25 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.32, residual support = 83.3: * O T HB VAL 70 - QG1 VAL 70 2.14 +/- 0.00 99.939% * 98.7179% (1.00 5.32 83.26) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.06 +/- 0.63 0.021% * 0.3676% (0.99 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.31 +/- 0.25 0.008% * 0.2834% (0.76 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 9.12 +/- 0.83 0.019% * 0.1145% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 9.65 +/- 0.63 0.012% * 0.0734% (0.20 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.27 +/- 0.48 0.000% * 0.3508% (0.95 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.40 +/- 0.86 0.000% * 0.0925% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.92, residual support = 83.3: * O T QG2 VAL 70 - QG1 VAL 70 2.07 +/- 0.03 100.000% *100.0000% (0.80 4.92 83.26) = 100.000% kept Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 22.28 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 4.0, residual support = 83.3: * O T HA VAL 70 - QG2 VAL 70 2.34 +/- 0.06 99.691% * 97.6462% (0.54 4.00 83.26) = 99.999% kept HA VAL 18 - QG2 VAL 70 7.06 +/- 0.16 0.137% * 0.3354% (0.37 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 7.36 +/- 0.32 0.109% * 0.0966% (0.11 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.70 +/- 0.51 0.041% * 0.2376% (0.26 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.32 +/- 0.33 0.014% * 0.4235% (0.47 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 12.83 +/- 0.27 0.004% * 0.3545% (0.39 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 13.64 +/- 0.48 0.003% * 0.4882% (0.54 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 19.19 +/- 0.53 0.000% * 0.2961% (0.33 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.16 +/- 0.25 0.000% * 0.1217% (0.13 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 22.28 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 4.31, residual support = 83.3: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.01 99.908% * 98.4222% (0.54 4.31 83.26) = 100.000% kept HB2 MET 96 - QG2 VAL 70 8.11 +/- 0.21 0.032% * 0.3488% (0.41 0.02 0.02) = 0.000% T QG GLN 17 - QG2 VAL 70 8.79 +/- 0.52 0.021% * 0.4523% (0.53 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 8.74 +/- 0.70 0.024% * 0.1409% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.39 +/- 0.20 0.013% * 0.0903% (0.11 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.06 +/- 0.43 0.000% * 0.4317% (0.51 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.18 +/- 0.56 0.001% * 0.1138% (0.13 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 22.28 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.92, residual support = 83.3: * O T QG1 VAL 70 - QG2 VAL 70 2.07 +/- 0.03 99.062% * 98.3995% (0.54 4.92 83.26) = 99.997% kept QD1 LEU 71 - QG2 VAL 70 5.25 +/- 0.53 0.542% * 0.3694% (0.50 0.02 31.16) = 0.002% QG1 VAL 18 - QG2 VAL 70 6.02 +/- 0.14 0.166% * 0.3923% (0.53 0.02 0.02) = 0.001% HB3 LEU 63 - QG2 VAL 70 6.18 +/- 0.61 0.168% * 0.2266% (0.30 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.30 +/- 0.33 0.054% * 0.2427% (0.33 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 9.78 +/- 0.47 0.009% * 0.3694% (0.50 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 22.28 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.43) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 126.7: * O T HB2 LEU 71 - HA LEU 71 2.97 +/- 0.03 98.527% * 98.3317% (1.00 5.31 126.65) = 99.997% kept HB VAL 41 - HA LEU 71 6.75 +/- 0.93 1.011% * 0.1264% (0.34 0.02 2.75) = 0.001% HB3 GLN 17 - HA LEU 71 7.85 +/- 0.67 0.340% * 0.2398% (0.65 0.02 0.02) = 0.001% QB LYS+ 65 - HA LEU 71 10.36 +/- 0.34 0.056% * 0.3699% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.51 +/- 0.22 0.051% * 0.1950% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 15.74 +/- 0.92 0.005% * 0.3578% (0.97 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 17.64 +/- 0.30 0.002% * 0.2968% (0.80 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.57 +/- 0.72 0.007% * 0.0825% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 795 (1.20, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.7: * O T HB3 LEU 71 - HA LEU 71 2.66 +/- 0.07 99.992% * 98.5254% (1.00 4.31 126.65) = 100.000% kept QG2 THR 94 - HA LEU 71 13.66 +/- 0.21 0.006% * 0.3317% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 17.71 +/- 0.25 0.001% * 0.1715% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 23.14 +/- 0.82 0.000% * 0.4528% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 22.46 +/- 0.42 0.000% * 0.3138% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.22 +/- 0.50 0.000% * 0.2048% (0.45 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 4.07, residual support = 120.4: * T QD1 LEU 71 - HA LEU 71 3.33 +/- 0.46 90.299% * 47.7538% (1.00 4.03 126.65) = 93.459% kept QG1 VAL 70 - HA LEU 71 5.55 +/- 0.39 5.842% * 51.5317% (0.92 4.71 31.16) = 6.525% kept QG1 VAL 18 - HA LEU 71 5.91 +/- 0.16 3.652% * 0.1982% (0.84 0.02 0.02) = 0.016% HB3 LEU 63 - HA LEU 71 9.97 +/- 0.81 0.172% * 0.0809% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 14.02 +/- 0.43 0.020% * 0.1982% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 14.85 +/- 0.61 0.015% * 0.2372% (1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 797 (0.96, 4.65, 54.05 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.7: * T QD2 LEU 71 - HA LEU 71 1.94 +/- 0.05 99.669% * 98.4406% (1.00 5.00 126.65) = 99.999% kept QD1 LEU 67 - HA LEU 71 6.71 +/- 0.75 0.260% * 0.1765% (0.45 0.02 0.02) = 0.000% QD2 LEU 40 - HA LEU 71 6.85 +/- 0.86 0.066% * 0.1619% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 11.83 +/- 0.37 0.002% * 0.2705% (0.69 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.67 +/- 0.45 0.001% * 0.3860% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.37 +/- 0.26 0.001% * 0.2229% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 14.63 +/- 0.43 0.001% * 0.3416% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.65, 1.80, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 126.7: * O T HA LEU 71 - HB2 LEU 71 2.97 +/- 0.03 99.700% * 99.7751% (1.00 5.31 126.65) = 100.000% kept HA VAL 43 - HB2 LEU 71 8.02 +/- 0.38 0.266% * 0.0837% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.25 +/- 0.43 0.034% * 0.1412% (0.38 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 126.7: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 98.7189% (1.00 4.97 126.65) = 100.000% kept QG2 THR 94 - HB2 LEU 71 13.34 +/- 0.27 0.001% * 0.2882% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 16.54 +/- 0.37 0.000% * 0.1490% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 24.56 +/- 0.79 0.000% * 0.3934% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 23.85 +/- 0.41 0.000% * 0.2726% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 23.84 +/- 0.55 0.000% * 0.1779% (0.45 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 126.7: * O T QD1 LEU 71 - HB2 LEU 71 2.28 +/- 0.15 99.651% * 98.4427% (1.00 4.97 126.65) = 99.999% kept QG1 VAL 70 - HB2 LEU 71 6.32 +/- 0.35 0.247% * 0.3653% (0.92 0.02 31.16) = 0.001% QG1 VAL 18 - HB2 LEU 71 7.38 +/- 0.23 0.093% * 0.3306% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 13.51 +/- 0.48 0.003% * 0.3306% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 11.72 +/- 0.85 0.006% * 0.1350% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 16.20 +/- 0.54 0.001% * 0.3958% (1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 802 (0.96, 1.80, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 126.6: * O T QD2 LEU 71 - HB2 LEU 71 3.21 +/- 0.00 96.700% * 98.5649% (1.00 5.44 126.65) = 99.995% kept QD2 LEU 40 - HB2 LEU 71 6.17 +/- 0.88 2.709% * 0.1490% (0.41 0.02 0.02) = 0.004% QD1 LEU 67 - HB2 LEU 71 7.91 +/- 0.47 0.499% * 0.1625% (0.45 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 12.31 +/- 0.49 0.031% * 0.3552% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 12.68 +/- 0.51 0.026% * 0.2489% (0.69 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 12.48 +/- 0.23 0.028% * 0.2052% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 16.08 +/- 0.41 0.006% * 0.3144% (0.87 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.7: * O T HA LEU 71 - HB3 LEU 71 2.66 +/- 0.07 99.902% * 99.7235% (1.00 4.31 126.65) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.87 +/- 0.67 0.080% * 0.1029% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 11.52 +/- 1.02 0.017% * 0.1735% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 126.7: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.707% * 98.2229% (1.00 4.97 126.65) = 100.000% kept HB VAL 41 - HB3 LEU 71 5.33 +/- 1.21 0.287% * 0.1347% (0.34 0.02 2.75) = 0.000% HB3 GLN 17 - HB3 LEU 71 9.94 +/- 0.93 0.004% * 0.2555% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.55 +/- 0.34 0.001% * 0.3940% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.34 +/- 0.30 0.001% * 0.2078% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 14.82 +/- 1.14 0.000% * 0.3811% (0.97 0.02 0.02) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.88 +/- 0.71 0.000% * 0.0879% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 19.10 +/- 0.79 0.000% * 0.3162% (0.80 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 126.6: * O T QD1 LEU 71 - HB3 LEU 71 2.74 +/- 0.44 98.428% * 97.9243% (1.00 3.71 126.65) = 99.992% kept QG1 VAL 70 - HB3 LEU 71 6.22 +/- 0.52 1.203% * 0.4870% (0.92 0.02 31.16) = 0.006% QG1 VAL 18 - HB3 LEU 71 7.55 +/- 0.59 0.336% * 0.4406% (0.84 0.02 0.02) = 0.002% HB3 LEU 63 - HB3 LEU 71 11.90 +/- 0.83 0.022% * 0.1799% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 14.04 +/- 0.64 0.008% * 0.4406% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 16.21 +/- 0.76 0.003% * 0.5275% (1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.7: * O T QD2 LEU 71 - HB3 LEU 71 2.45 +/- 0.05 99.541% * 98.2478% (1.00 4.44 126.65) = 99.999% kept QD2 LEU 40 - HB3 LEU 71 6.68 +/- 0.92 0.346% * 0.1819% (0.41 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LEU 71 8.03 +/- 0.57 0.097% * 0.1984% (0.45 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 13.08 +/- 0.57 0.005% * 0.4337% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.04 +/- 0.91 0.005% * 0.3039% (0.69 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 13.17 +/- 0.31 0.004% * 0.2505% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 16.16 +/- 0.47 0.001% * 0.3838% (0.87 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.03, residual support = 126.7: * T HA LEU 71 - QD1 LEU 71 3.33 +/- 0.46 99.120% * 99.7038% (1.00 4.03 126.65) = 99.999% kept HA VAL 43 - QD1 LEU 71 8.02 +/- 0.97 0.581% * 0.1103% (0.22 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 9.08 +/- 1.37 0.299% * 0.1859% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 126.7: * O T HB2 LEU 71 - QD1 LEU 71 2.28 +/- 0.15 99.093% * 98.2229% (1.00 4.97 126.65) = 99.999% kept HB VAL 41 - QD1 LEU 71 5.42 +/- 0.87 0.819% * 0.1347% (0.34 0.02 2.75) = 0.001% HB3 GLN 17 - QD1 LEU 71 8.02 +/- 0.85 0.066% * 0.2555% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.10 +/- 0.62 0.008% * 0.3940% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.36 +/- 0.61 0.007% * 0.2078% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 13.46 +/- 0.96 0.003% * 0.3811% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 12.73 +/- 0.54 0.003% * 0.0879% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 16.59 +/- 1.01 0.001% * 0.3162% (0.80 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 126.7: * O T HB3 LEU 71 - QD1 LEU 71 2.74 +/- 0.44 99.971% * 98.2909% (1.00 3.71 126.65) = 100.000% kept QG2 THR 94 - QD1 LEU 71 12.43 +/- 0.74 0.021% * 0.3845% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 15.17 +/- 0.91 0.006% * 0.1987% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 21.75 +/- 0.94 0.001% * 0.5248% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 21.29 +/- 0.83 0.001% * 0.3637% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 21.37 +/- 0.93 0.001% * 0.2374% (0.45 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 811 (0.86, 0.86, 26.50 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 812 (0.96, 0.86, 26.50 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 126.7: * O T QD2 LEU 71 - QD1 LEU 71 2.04 +/- 0.04 99.853% * 98.1287% (1.00 4.15 126.65) = 100.000% kept QD2 LEU 40 - QD1 LEU 71 6.83 +/- 0.78 0.096% * 0.1943% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 LEU 71 7.89 +/- 0.68 0.038% * 0.2119% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 10.77 +/- 1.35 0.007% * 0.3246% (0.69 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 11.81 +/- 0.45 0.003% * 0.4632% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 12.06 +/- 0.37 0.002% * 0.2675% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 14.58 +/- 0.66 0.001% * 0.4099% (0.87 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.7: * T HA LEU 71 - QD2 LEU 71 1.94 +/- 0.05 99.977% * 99.7614% (1.00 5.00 126.65) = 100.000% kept HA ALA 20 - QD2 LEU 71 9.08 +/- 0.24 0.010% * 0.1498% (0.38 0.02 0.02) = 0.000% HA VAL 43 - QD2 LEU 71 8.66 +/- 0.18 0.013% * 0.0888% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 126.6: * O T HB2 LEU 71 - QD2 LEU 71 3.21 +/- 0.00 95.808% * 98.3723% (1.00 5.44 126.65) = 99.991% kept HB3 GLN 17 - QD2 LEU 71 6.21 +/- 0.71 2.355% * 0.2340% (0.65 0.02 0.02) = 0.006% HB VAL 41 - QD2 LEU 71 6.73 +/- 0.90 1.546% * 0.1234% (0.34 0.02 2.75) = 0.002% QB LYS+ 65 - QD2 LEU 71 9.46 +/- 0.38 0.151% * 0.3609% (1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QD2 LEU 71 10.00 +/- 0.24 0.105% * 0.1903% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 14.35 +/- 0.88 0.013% * 0.3491% (0.97 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 16.28 +/- 0.22 0.006% * 0.2896% (0.80 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 13.76 +/- 0.55 0.016% * 0.0805% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.7: * O T HB3 LEU 71 - QD2 LEU 71 2.45 +/- 0.05 99.993% * 98.5672% (1.00 4.44 126.65) = 100.000% kept QG2 THR 94 - QD2 LEU 71 12.84 +/- 0.16 0.005% * 0.3223% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.21 +/- 0.22 0.001% * 0.1666% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 21.04 +/- 0.68 0.000% * 0.4400% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 20.55 +/- 0.36 0.000% * 0.3049% (0.69 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.21 +/- 0.40 0.000% * 0.1990% (0.45 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 126.7: * O T QD1 LEU 71 - QD2 LEU 71 2.04 +/- 0.04 99.596% * 98.1405% (1.00 4.15 126.65) = 99.998% kept QG1 VAL 70 - QD2 LEU 71 5.76 +/- 0.33 0.221% * 0.4363% (0.92 0.02 31.16) = 0.001% QG1 VAL 18 - QD2 LEU 71 5.90 +/- 0.19 0.174% * 0.3947% (0.84 0.02 0.02) = 0.001% HB3 LEU 63 - QD2 LEU 71 10.11 +/- 0.67 0.007% * 0.1612% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 13.73 +/- 0.54 0.001% * 0.4726% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 13.44 +/- 0.39 0.001% * 0.3947% (0.84 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 3.43, residual support = 80.1: * O T HB2 PHE 72 - HA PHE 72 3.06 +/- 0.00 98.276% * 99.2361% (0.64 3.43 80.13) = 99.991% kept HA ALA 64 - HA PHE 72 6.06 +/- 0.21 1.682% * 0.5036% (0.55 0.02 38.89) = 0.009% HB3 ASN 69 - HA PHE 72 11.17 +/- 0.37 0.043% * 0.2603% (0.29 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 4.3, residual support = 80.1: * O T HB3 PHE 72 - HA PHE 72 2.67 +/- 0.02 99.189% * 97.3551% (0.66 4.30 80.13) = 99.996% kept HB2 ASP- 44 - HA PHE 72 6.45 +/- 0.64 0.624% * 0.4940% (0.72 0.02 0.02) = 0.003% QG GLU- 15 - HA PHE 72 8.49 +/- 1.20 0.149% * 0.5176% (0.76 0.02 0.02) = 0.001% QG GLU- 14 - HA PHE 72 11.18 +/- 1.06 0.023% * 0.4821% (0.71 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 12.46 +/- 0.41 0.010% * 0.0806% (0.12 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 15.34 +/- 0.66 0.003% * 0.2341% (0.34 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 18.28 +/- 1.68 0.001% * 0.4182% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 18.31 +/- 0.36 0.001% * 0.4182% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 3.43, residual support = 80.1: * O T HA PHE 72 - HB2 PHE 72 3.06 +/- 0.00 100.000% *100.0000% (0.64 3.43 80.13) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.6, residual support = 80.1: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.931% * 96.8567% (0.72 3.60 80.13) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.77 +/- 0.60 0.036% * 0.5871% (0.79 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 7.42 +/- 1.04 0.028% * 0.6152% (0.83 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 9.59 +/- 0.89 0.005% * 0.5730% (0.77 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 16.90 +/- 1.74 0.000% * 0.4970% (0.67 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 15.29 +/- 0.64 0.000% * 0.2783% (0.37 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 13.34 +/- 0.43 0.001% * 0.0958% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 19.87 +/- 0.39 0.000% * 0.4970% (0.67 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.3, residual support = 80.1: * O T HA PHE 72 - HB3 PHE 72 2.67 +/- 0.02 100.000% *100.0000% (0.66 4.30 80.13) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 3.6, residual support = 80.1: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.839% * 99.2723% (0.72 3.60 80.13) = 99.999% kept HA ALA 64 - HB3 PHE 72 5.16 +/- 0.21 0.160% * 0.4797% (0.63 0.02 38.89) = 0.001% HB3 ASN 69 - HB3 PHE 72 12.34 +/- 0.23 0.001% * 0.2479% (0.33 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.8: * O T HB2 LEU 73 - HA LEU 73 2.96 +/- 0.12 99.941% * 97.6842% (1.00 5.00 163.78) = 100.000% kept HB3 MET 92 - HA LEU 73 13.54 +/- 0.32 0.011% * 0.3771% (0.97 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 14.24 +/- 0.59 0.009% * 0.3607% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 14.92 +/- 1.19 0.007% * 0.3696% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 13.97 +/- 0.26 0.009% * 0.2370% (0.61 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 14.14 +/- 0.37 0.009% * 0.1206% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 14.04 +/- 1.14 0.010% * 0.0870% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.19 +/- 0.74 0.002% * 0.1606% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.22 +/- 0.87 0.001% * 0.3504% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 22.75 +/- 0.52 0.001% * 0.2528% (0.65 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.8: * O T HB3 LEU 73 - HA LEU 73 2.36 +/- 0.16 98.045% * 96.7713% (1.00 5.00 163.78) = 99.998% kept HB3 LYS+ 74 - HA LEU 73 4.70 +/- 0.23 1.687% * 0.0678% (0.18 0.02 46.15) = 0.001% HB VAL 42 - HA LEU 73 6.90 +/- 0.34 0.192% * 0.3837% (0.99 0.02 3.00) = 0.001% HG3 LYS+ 33 - HA LEU 73 10.21 +/- 0.49 0.016% * 0.3736% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 10.53 +/- 0.36 0.015% * 0.1453% (0.38 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 10.21 +/- 0.75 0.020% * 0.0965% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 13.09 +/- 1.00 0.004% * 0.3837% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 10.86 +/- 0.25 0.011% * 0.1320% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 12.16 +/- 0.23 0.006% * 0.1453% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 15.60 +/- 0.78 0.001% * 0.3573% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 15.25 +/- 1.40 0.002% * 0.2504% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 19.84 +/- 1.11 0.000% * 0.3862% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 22.16 +/- 0.30 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 18.26 +/- 0.84 0.001% * 0.0597% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 20.77 +/- 0.82 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.8: * T QD1 LEU 73 - HA LEU 73 3.67 +/- 0.19 97.921% * 98.4471% (1.00 5.00 163.78) = 99.994% kept QD2 LEU 80 - HA LEU 73 7.69 +/- 0.40 1.282% * 0.3153% (0.80 0.02 0.02) = 0.004% T QD1 LEU 63 - HA LEU 73 9.93 +/- 0.47 0.271% * 0.3938% (1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HA LEU 73 11.16 +/- 0.93 0.162% * 0.2229% (0.57 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 9.88 +/- 0.53 0.286% * 0.0690% (0.18 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 73 12.98 +/- 0.69 0.057% * 0.2229% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 15.11 +/- 0.36 0.021% * 0.3289% (0.84 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 163.8: * T QD2 LEU 73 - HA LEU 73 2.02 +/- 0.31 99.647% * 99.0190% (1.00 5.91 163.78) = 100.000% kept QG1 VAL 43 - HA LEU 73 5.92 +/- 0.48 0.237% * 0.0931% (0.28 0.02 8.46) = 0.000% HG LEU 31 - HA LEU 73 7.82 +/- 0.32 0.054% * 0.3232% (0.97 0.02 3.27) = 0.000% QG1 VAL 41 - HA LEU 73 7.46 +/- 0.60 0.060% * 0.1501% (0.45 0.02 1.26) = 0.000% QD1 ILE 56 - HA LEU 73 13.18 +/- 0.24 0.002% * 0.3003% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 18.70 +/- 0.66 0.000% * 0.1142% (0.34 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 1 structures by 0.01 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 163.8: * O T HA LEU 73 - HB2 LEU 73 2.96 +/- 0.12 100.000% *100.0000% (1.00 5.00 163.78) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 833 (1.70, 1.70, 46.21 ppm): 1 diagonal assignment: * HB2 LEU 73 - HB2 LEU 73 (1.00) kept Peak 834 (1.38, 1.70, 46.21 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.8: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.878% * 96.7713% (1.00 5.00 163.78) = 100.000% kept HB VAL 42 - HB2 LEU 73 6.68 +/- 0.36 0.035% * 0.3837% (0.99 0.02 3.00) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 6.17 +/- 0.25 0.055% * 0.0678% (0.18 0.02 46.15) = 0.000% HG LEU 98 - HB2 LEU 73 7.90 +/- 0.82 0.015% * 0.0965% (0.25 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 8.52 +/- 0.48 0.008% * 0.1453% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 10.62 +/- 0.48 0.002% * 0.3736% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 9.13 +/- 0.25 0.005% * 0.1320% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 13.35 +/- 0.96 0.001% * 0.3573% (0.92 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 11.65 +/- 0.23 0.001% * 0.1453% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 15.13 +/- 0.87 0.000% * 0.3837% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 17.65 +/- 1.08 0.000% * 0.3862% (1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 17.22 +/- 1.55 0.000% * 0.2504% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 21.71 +/- 0.32 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 17.14 +/- 0.90 0.000% * 0.0597% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 20.86 +/- 0.90 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.8: * O T QD1 LEU 73 - HB2 LEU 73 2.52 +/- 0.31 99.474% * 98.4469% (1.00 5.00 163.78) = 99.999% kept QD2 LEU 80 - HB2 LEU 73 6.80 +/- 0.48 0.341% * 0.3154% (0.80 0.02 0.02) = 0.001% T QD1 LEU 63 - HB2 LEU 73 9.87 +/- 0.47 0.034% * 0.3938% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 8.18 +/- 0.62 0.123% * 0.0690% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 11.32 +/- 0.87 0.016% * 0.2230% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 12.02 +/- 0.64 0.011% * 0.2230% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 15.01 +/- 0.45 0.003% * 0.3290% (0.84 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 0.962, support = 5.69, residual support = 157.6: * O T QD2 LEU 73 - HB2 LEU 73 3.09 +/- 0.16 62.608% * 92.6388% (1.00 5.91 163.78) = 96.246% kept QG1 VAL 43 - HB2 LEU 73 3.62 +/- 0.70 34.552% * 6.5305% (0.28 1.50 8.46) = 3.744% HG LEU 31 - HB2 LEU 73 6.03 +/- 0.39 1.301% * 0.3024% (0.97 0.02 3.27) = 0.007% QG1 VAL 41 - HB2 LEU 73 6.15 +/- 0.78 1.525% * 0.1405% (0.45 0.02 1.26) = 0.004% T QD1 ILE 56 - HB2 LEU 73 12.94 +/- 0.28 0.012% * 0.2810% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 17.67 +/- 0.91 0.002% * 0.1069% (0.34 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 163.8: * O T HA LEU 73 - HB3 LEU 73 2.36 +/- 0.16 100.000% *100.0000% (1.00 5.00 163.78) = 100.000% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 838 (1.70, 1.38, 46.21 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.8: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.997% * 97.6842% (1.00 5.00 163.78) = 100.000% kept HB3 MET 92 - HB3 LEU 73 13.31 +/- 0.40 0.001% * 0.3771% (0.97 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 14.05 +/- 1.31 0.000% * 0.3696% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 14.11 +/- 0.66 0.000% * 0.3607% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 14.56 +/- 0.31 0.000% * 0.2370% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 13.68 +/- 1.18 0.001% * 0.0870% (0.22 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 15.17 +/- 0.32 0.000% * 0.1206% (0.31 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 73 17.14 +/- 0.79 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 22.42 +/- 1.01 0.000% * 0.3504% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 23.76 +/- 0.61 0.000% * 0.2528% (0.65 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 163.8: * O T QD1 LEU 73 - HB3 LEU 73 2.32 +/- 0.38 99.446% * 98.4116% (1.00 4.89 163.78) = 99.998% kept T QD2 LEU 80 - HB3 LEU 73 6.38 +/- 0.47 0.429% * 0.3225% (0.80 0.02 0.02) = 0.001% QG1 VAL 83 - HB3 LEU 73 8.11 +/- 0.47 0.095% * 0.0705% (0.18 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 73 10.84 +/- 0.52 0.014% * 0.4028% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 12.19 +/- 0.93 0.010% * 0.2280% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 12.93 +/- 0.96 0.005% * 0.2280% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 16.01 +/- 0.53 0.001% * 0.3364% (0.84 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 163.8: * O T QD2 LEU 73 - HB3 LEU 73 2.74 +/- 0.16 92.822% * 99.0190% (1.00 5.91 163.78) = 99.989% kept T QG1 VAL 43 - HB3 LEU 73 4.78 +/- 0.69 5.455% * 0.0931% (0.28 0.02 8.46) = 0.006% HG LEU 31 - HB3 LEU 73 5.80 +/- 0.29 1.144% * 0.3232% (0.97 0.02 3.27) = 0.004% QG1 VAL 41 - HB3 LEU 73 6.68 +/- 0.62 0.573% * 0.1501% (0.45 0.02 1.26) = 0.001% QD1 ILE 56 - HB3 LEU 73 13.91 +/- 0.38 0.006% * 0.3003% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 19.01 +/- 0.80 0.001% * 0.1142% (0.34 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 163.8: * T HA LEU 73 - QD1 LEU 73 3.67 +/- 0.19 99.665% * 99.5046% (1.00 5.00 163.78) = 99.999% kept T HA LEU 73 - QD1 LEU 63 9.93 +/- 0.47 0.276% * 0.3980% (1.00 0.02 0.02) = 0.001% T HA LEU 73 - QD1 LEU 104 12.98 +/- 0.69 0.059% * 0.0974% (0.24 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 843 (1.70, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.866, support = 4.43, residual support = 138.7: * O T HB2 LEU 73 - QD1 LEU 73 2.52 +/- 0.31 22.967% * 88.0768% (1.00 5.00 163.78) = 82.736% kept QD LYS+ 99 - QD1 LEU 104 2.13 +/- 0.46 61.335% * 6.8763% (0.23 1.73 18.57) = 17.250% kept T HB3 LYS+ 99 - QD1 LEU 104 2.82 +/- 0.37 15.310% * 0.0192% (0.05 0.02 18.57) = 0.012% QG1 ILE 56 - QD1 LEU 63 5.40 +/- 0.42 0.248% * 0.1088% (0.31 0.02 0.02) = 0.001% T HB2 LEU 73 - QD1 LEU 63 9.87 +/- 0.47 0.006% * 0.3524% (1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 9.78 +/- 0.60 0.006% * 0.3333% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 10.09 +/- 0.68 0.006% * 0.3253% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 9.26 +/- 0.32 0.009% * 0.2137% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 7.33 +/- 1.04 0.053% * 0.0355% (0.10 0.02 0.18) = 0.000% QD LYS+ 99 - QD1 LEU 63 10.34 +/- 0.50 0.005% * 0.3253% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 9.87 +/- 0.59 0.006% * 0.2279% (0.65 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.47 +/- 0.48 0.016% * 0.0816% (0.23 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 10.99 +/- 1.10 0.004% * 0.3333% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 11.17 +/- 0.26 0.003% * 0.3401% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 11.45 +/- 0.58 0.003% * 0.3160% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 9.51 +/- 1.22 0.009% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 12.56 +/- 0.41 0.001% * 0.3401% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 10.73 +/- 0.44 0.004% * 0.0784% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 12.63 +/- 0.75 0.001% * 0.1449% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 11.03 +/- 0.72 0.003% * 0.0558% (0.16 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 13.74 +/- 0.47 0.001% * 0.2137% (0.61 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 12.02 +/- 0.64 0.002% * 0.0863% (0.24 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 14.04 +/- 0.86 0.001% * 0.1449% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 13.65 +/- 0.55 0.001% * 0.1088% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 19.35 +/- 1.00 0.000% * 0.3160% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 19.32 +/- 0.81 0.000% * 0.2279% (0.65 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 14.01 +/- 0.44 0.001% * 0.0266% (0.08 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 17.57 +/- 0.61 0.000% * 0.0832% (0.24 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 17.73 +/- 0.74 0.000% * 0.0774% (0.22 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 17.59 +/- 0.55 0.000% * 0.0523% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 163.8: * O T HB3 LEU 73 - QD1 LEU 73 2.32 +/- 0.38 91.469% * 92.4444% (1.00 4.89 163.78) = 99.984% kept HB VAL 42 - QD1 LEU 73 6.00 +/- 0.89 1.556% * 0.3750% (0.99 0.02 3.00) = 0.007% HB VAL 42 - QD1 LEU 63 5.46 +/- 0.48 0.840% * 0.3750% (0.99 0.02 0.02) = 0.004% QB LEU 98 - QD1 LEU 73 6.20 +/- 0.60 0.647% * 0.1420% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 33 - QD1 LEU 73 6.54 +/- 0.62 0.216% * 0.3652% (0.97 0.02 0.02) = 0.001% HG LEU 98 - QD1 LEU 73 6.15 +/- 0.83 0.712% * 0.0943% (0.25 0.02 0.02) = 0.001% HD3 LYS+ 121 - QD1 LEU 104 5.71 +/- 1.51 2.872% * 0.0143% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.65 +/- 1.23 0.283% * 0.0924% (0.24 0.02 0.18) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.78 +/- 0.42 0.046% * 0.3750% (0.99 0.02 1.25) = 0.000% QB LEU 98 - QD1 LEU 104 6.00 +/- 0.42 0.462% * 0.0348% (0.09 0.02 4.46) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 7.05 +/- 0.17 0.163% * 0.0663% (0.18 0.02 46.15) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.40 +/- 0.31 0.031% * 0.3493% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.04 +/- 0.50 0.023% * 0.3709% (0.98 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 7.84 +/- 0.67 0.089% * 0.0918% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.00 +/- 0.39 0.078% * 0.0855% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 7.80 +/- 0.62 0.098% * 0.0584% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 9.01 +/- 0.28 0.037% * 0.1420% (0.38 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 8.85 +/- 0.35 0.041% * 0.1291% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 11.56 +/- 0.96 0.014% * 0.3493% (0.92 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 10.84 +/- 0.52 0.012% * 0.3784% (1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.11 +/- 0.60 0.162% * 0.0231% (0.06 0.02 4.46) = 0.000% QB LEU 98 - QD1 LEU 63 9.99 +/- 0.20 0.021% * 0.1420% (0.38 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.54 +/- 0.47 0.027% * 0.0943% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.47 +/- 1.05 0.005% * 0.3750% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 13.66 +/- 1.27 0.005% * 0.3775% (1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.05 +/- 0.43 0.008% * 0.1420% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.60 +/- 1.43 0.004% * 0.2448% (0.65 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.17 +/- 0.22 0.006% * 0.1291% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 10.88 +/- 0.48 0.012% * 0.0663% (0.18 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 11.03 +/- 0.51 0.012% * 0.0663% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 15.53 +/- 0.91 0.002% * 0.3775% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 15.27 +/- 0.49 0.002% * 0.3652% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 12.65 +/- 0.99 0.006% * 0.0894% (0.24 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 12.93 +/- 0.96 0.004% * 0.0926% (0.24 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.77 +/- 0.95 0.024% * 0.0162% (0.04 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.97 +/- 1.21 0.001% * 0.2448% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 14.89 +/- 0.66 0.002% * 0.0918% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 14.54 +/- 0.97 0.003% * 0.0584% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 19.93 +/- 0.79 0.000% * 0.3709% (0.98 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.34 +/- 0.90 0.001% * 0.0663% (0.18 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.86 +/- 0.53 0.002% * 0.0316% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.88 +/- 0.51 0.001% * 0.0908% (0.24 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 17.50 +/- 1.51 0.001% * 0.0599% (0.16 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.62 +/- 0.55 0.001% * 0.0348% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.12 +/- 0.69 0.001% * 0.0162% (0.04 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 1 structures by 0.02 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.999, support = 5.91, residual support = 163.7: * O T QD2 LEU 73 - QD1 LEU 73 2.02 +/- 0.04 76.704% * 97.4231% (1.00 5.91 163.78) = 99.950% kept HG LEU 31 - QD1 LEU 73 3.30 +/- 0.45 5.506% * 0.3180% (0.97 0.02 3.27) = 0.023% QG1 VAL 43 - QD1 LEU 73 3.10 +/- 0.62 11.281% * 0.0916% (0.28 0.02 8.46) = 0.014% T QG1 VAL 41 - QD1 LEU 73 3.68 +/- 0.61 5.492% * 0.1477% (0.45 0.02 1.26) = 0.011% QD1 ILE 56 - QD1 LEU 63 4.79 +/- 0.42 0.489% * 0.2955% (0.90 0.02 0.02) = 0.002% T HG3 LYS+ 121 - QD1 LEU 104 5.90 +/- 0.75 0.291% * 0.0275% (0.08 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 63 8.37 +/- 0.43 0.016% * 0.3295% (1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.20 +/- 0.57 0.122% * 0.0362% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 7.91 +/- 0.67 0.024% * 0.1124% (0.34 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.66 +/- 0.38 0.026% * 0.0916% (0.28 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 9.17 +/- 0.39 0.009% * 0.1477% (0.45 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 9.42 +/- 0.54 0.008% * 0.0807% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 7.91 +/- 0.61 0.027% * 0.0224% (0.07 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.41 +/- 0.64 0.001% * 0.2955% (0.90 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 13.99 +/- 0.60 0.001% * 0.3180% (0.97 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 12.79 +/- 0.97 0.001% * 0.0778% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 12.36 +/- 0.44 0.001% * 0.0723% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 14.98 +/- 0.89 0.000% * 0.1124% (0.34 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 163.8: * T HA LEU 73 - QD2 LEU 73 2.02 +/- 0.31 100.000% * 99.8848% (1.00 5.91 163.78) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 18.70 +/- 0.66 0.000% * 0.1152% (0.34 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 163.8: * O T HB2 LEU 73 - QD2 LEU 73 3.09 +/- 0.16 98.858% * 97.2730% (1.00 5.91 163.78) = 99.999% kept QD LYS+ 99 - QD2 LEU 73 10.09 +/- 0.50 0.090% * 0.3037% (0.92 0.02 0.02) = 0.000% T HB2 LEU 123 - HG3 LYS+ 121 8.02 +/- 0.39 0.349% * 0.0726% (0.22 0.02 2.34) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 9.09 +/- 0.82 0.219% * 0.1036% (0.31 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.92 +/- 0.83 0.111% * 0.1061% (0.32 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 12.00 +/- 1.06 0.033% * 0.3112% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 9.78 +/- 1.04 0.119% * 0.0732% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 12.91 +/- 0.51 0.019% * 0.3175% (0.97 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.34 +/- 0.45 0.016% * 0.1995% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 10.36 +/- 0.89 0.093% * 0.0250% (0.08 0.02 0.02) = 0.000% T QG1 ILE 56 - QD2 LEU 73 12.78 +/- 0.48 0.020% * 0.1015% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.76 +/- 0.77 0.013% * 0.1353% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.26 +/- 1.05 0.030% * 0.0461% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 16.37 +/- 1.26 0.005% * 0.1006% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.36 +/- 0.82 0.002% * 0.2951% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 18.31 +/- 0.48 0.002% * 0.2128% (0.65 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 13.73 +/- 0.44 0.014% * 0.0346% (0.11 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 17.67 +/- 0.91 0.003% * 0.1122% (0.34 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 20.13 +/- 0.91 0.001% * 0.1083% (0.33 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.20 +/- 0.74 0.002% * 0.0680% (0.21 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.38, 0.78, 24.39 ppm): 30 chemical-shift based assignments, quality = 0.887, support = 5.92, residual support = 181.9: * O T HB3 LEU 73 - QD2 LEU 73 2.74 +/- 0.16 27.718% * 91.5747% (1.00 5.91 163.78) = 88.054% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.33 +/- 0.10 70.605% * 4.8717% (0.05 5.98 315.92) = 11.932% kept HB VAL 42 - QD2 LEU 73 4.83 +/- 0.34 0.997% * 0.3070% (0.99 0.02 3.00) = 0.011% HG3 LYS+ 33 - QD2 LEU 73 6.34 +/- 0.58 0.195% * 0.2989% (0.97 0.02 0.02) = 0.002% HB3 LYS+ 74 - QD2 LEU 73 6.09 +/- 0.19 0.224% * 0.0542% (0.18 0.02 46.15) = 0.000% QB LEU 98 - QD2 LEU 73 7.37 +/- 0.41 0.077% * 0.1162% (0.38 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 73 7.31 +/- 0.70 0.091% * 0.0772% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 9.35 +/- 0.98 0.022% * 0.0975% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.28 +/- 0.73 0.006% * 0.3070% (0.99 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 10.07 +/- 0.40 0.011% * 0.1056% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.42 +/- 0.84 0.003% * 0.2859% (0.92 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.14 +/- 1.45 0.005% * 0.2004% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 11.82 +/- 0.46 0.004% * 0.1162% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 11.98 +/- 0.72 0.004% * 0.1047% (0.34 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.40 +/- 1.01 0.021% * 0.0185% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 14.88 +/- 1.06 0.001% * 0.3090% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 13.58 +/- 1.37 0.002% * 0.1054% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 11.61 +/- 0.69 0.005% * 0.0396% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 12.47 +/- 0.94 0.003% * 0.0263% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 16.03 +/- 0.62 0.001% * 0.1035% (0.33 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 14.31 +/- 0.90 0.001% * 0.0478% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 19.35 +/- 0.52 0.000% * 0.3036% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 17.92 +/- 0.53 0.000% * 0.1047% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 16.42 +/- 0.74 0.001% * 0.0542% (0.18 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 19.01 +/- 0.80 0.000% * 0.1056% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 21.25 +/- 1.00 0.000% * 0.1019% (0.33 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 18.73 +/- 0.78 0.000% * 0.0396% (0.13 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 18.82 +/- 0.73 0.000% * 0.0360% (0.12 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 24.50 +/- 1.58 0.000% * 0.0683% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.24 +/- 0.63 0.000% * 0.0185% (0.06 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 163.8: * O T QD1 LEU 73 - QD2 LEU 73 2.02 +/- 0.04 99.413% * 98.1317% (1.00 5.91 163.78) = 99.999% kept T QD1 LEU 104 - HG3 LYS+ 121 5.90 +/- 0.75 0.399% * 0.0641% (0.19 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.47 +/- 0.27 0.040% * 0.2658% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 73 8.37 +/- 0.43 0.020% * 0.3319% (1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 7.91 +/- 0.67 0.032% * 0.1132% (0.34 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.57 +/- 0.81 0.043% * 0.0641% (0.19 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 9.18 +/- 0.88 0.014% * 0.1879% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 9.42 +/- 0.54 0.011% * 0.1879% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.27 +/- 0.38 0.011% * 0.0945% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 8.73 +/- 0.47 0.016% * 0.0581% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.96 +/- 0.40 0.001% * 0.2772% (0.84 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 14.98 +/- 0.89 0.001% * 0.1132% (0.34 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 20.68 +/- 0.76 0.000% * 0.0906% (0.27 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 20.42 +/- 0.93 0.000% * 0.0198% (0.06 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 176.1: * O T HB2 LYS+ 74 - HA LYS+ 74 2.55 +/- 0.12 99.846% * 98.3581% (0.64 6.31 176.06) = 100.000% kept QG2 THR 26 - HA LYS+ 74 7.75 +/- 0.22 0.133% * 0.2047% (0.42 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.53 +/- 0.66 0.003% * 0.3489% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 14.24 +/- 0.98 0.004% * 0.1744% (0.36 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 16.44 +/- 1.16 0.002% * 0.2673% (0.55 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.39 +/- 0.58 0.003% * 0.0970% (0.20 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 13.93 +/- 0.99 0.004% * 0.0681% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 14.24 +/- 0.37 0.003% * 0.0681% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 18.83 +/- 0.33 0.001% * 0.2673% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 18.89 +/- 0.80 0.001% * 0.1460% (0.30 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 176.1: * O T HG2 LYS+ 74 - HA LYS+ 74 2.68 +/- 0.25 99.737% * 98.2807% (0.80 6.28 176.06) = 99.999% kept HG13 ILE 19 - HA LYS+ 74 8.40 +/- 0.15 0.117% * 0.2889% (0.74 0.02 5.43) = 0.000% HG LEU 71 - HA LYS+ 74 11.21 +/- 1.21 0.025% * 0.3122% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 74 9.13 +/- 0.27 0.073% * 0.0619% (0.16 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 10.99 +/- 0.23 0.023% * 0.1403% (0.36 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 12.26 +/- 0.14 0.012% * 0.1898% (0.49 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 13.01 +/- 0.38 0.009% * 0.1898% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 17.75 +/- 0.93 0.001% * 0.3122% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.09 +/- 0.44 0.002% * 0.1174% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 20.85 +/- 0.42 0.001% * 0.1067% (0.27 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.749, support = 0.0199, residual support = 162.5: * O T HG3 LYS+ 74 - HA LYS+ 74 3.68 +/- 0.11 76.470% * 17.4302% (0.80 0.02 176.06) = 90.995% kept HB VAL 75 - HA LYS+ 74 4.62 +/- 0.52 22.892% * 5.3798% (0.25 0.02 27.08) = 8.408% kept QD2 LEU 71 - HA LYS+ 74 9.52 +/- 0.20 0.256% * 11.9729% (0.55 0.02 0.02) = 0.209% QD2 LEU 40 - HA LYS+ 74 10.58 +/- 0.72 0.146% * 15.6319% (0.72 0.02 0.02) = 0.156% QD1 LEU 67 - HA LYS+ 74 10.67 +/- 0.47 0.133% * 16.0901% (0.74 0.02 0.02) = 0.147% QG2 ILE 103 - HA LYS+ 74 12.97 +/- 0.33 0.040% * 17.0851% (0.78 0.02 0.02) = 0.047% QD1 ILE 103 - HA LYS+ 74 12.54 +/- 0.53 0.050% * 9.8682% (0.45 0.02 0.02) = 0.034% QG2 ILE 119 - HA LYS+ 74 15.94 +/- 0.28 0.012% * 6.5418% (0.30 0.02 0.02) = 0.005% Distance limit 3.35 A violated in 15 structures by 0.17 A, eliminated. Peak unassigned. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 176.1: * T HD2 LYS+ 74 - HA LYS+ 74 2.29 +/- 0.17 99.968% * 98.3904% (0.80 5.91 176.06) = 100.000% kept QB ALA 57 - HA LYS+ 74 10.84 +/- 0.43 0.010% * 0.2887% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 10.02 +/- 0.57 0.015% * 0.1620% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 12.83 +/- 0.71 0.004% * 0.1885% (0.45 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 14.31 +/- 0.50 0.002% * 0.1885% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 18.18 +/- 0.64 0.000% * 0.2019% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 19.28 +/- 0.77 0.000% * 0.2780% (0.67 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 19.55 +/- 0.28 0.000% * 0.1135% (0.27 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 24.07 +/- 0.62 0.000% * 0.1885% (0.45 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 176.1: * T QE LYS+ 74 - HA LYS+ 74 3.00 +/- 0.18 99.355% * 99.0166% (0.80 4.93 176.06) = 99.999% kept HB2 PHE 72 - HA LYS+ 74 7.24 +/- 0.13 0.534% * 0.1241% (0.25 0.02 0.02) = 0.001% QB CYSS 50 - HA LYS+ 74 10.08 +/- 0.47 0.076% * 0.4011% (0.80 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.67 +/- 0.51 0.032% * 0.1509% (0.30 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 17.80 +/- 0.33 0.002% * 0.3072% (0.61 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 5 structures by 0.05 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 176.1: * O T HA LYS+ 74 - HB2 LYS+ 74 2.55 +/- 0.12 99.981% * 99.6731% (0.64 6.31 176.06) = 100.000% kept HA THR 94 - HB2 LYS+ 74 11.77 +/- 0.29 0.011% * 0.2391% (0.49 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 12.13 +/- 0.34 0.009% * 0.0878% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 176.1: * O T HG2 LYS+ 74 - HB2 LYS+ 74 2.78 +/- 0.30 99.386% * 98.1566% (0.80 5.85 176.06) = 99.998% kept HG13 ILE 19 - HB2 LYS+ 74 6.94 +/- 0.36 0.442% * 0.3097% (0.74 0.02 5.43) = 0.001% HG LEU 71 - HB2 LYS+ 74 10.56 +/- 1.35 0.050% * 0.3348% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 9.30 +/- 0.43 0.091% * 0.0664% (0.16 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 12.83 +/- 0.41 0.011% * 0.2035% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 13.93 +/- 0.28 0.008% * 0.2035% (0.49 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 13.52 +/- 0.24 0.009% * 0.1504% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 18.57 +/- 1.03 0.001% * 0.3348% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 18.39 +/- 0.53 0.001% * 0.1259% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 21.36 +/- 0.42 0.001% * 0.1144% (0.27 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 176.1: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.57 +/- 0.07 99.590% * 98.2356% (0.80 5.27 176.06) = 99.999% kept HB VAL 75 - HB2 LYS+ 74 6.89 +/- 0.43 0.291% * 0.1150% (0.25 0.02 27.08) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 8.61 +/- 0.36 0.072% * 0.2559% (0.55 0.02 0.02) = 0.000% T QD1 LEU 67 - HB2 LYS+ 74 10.54 +/- 0.71 0.024% * 0.3438% (0.74 0.02 0.02) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 11.22 +/- 0.78 0.016% * 0.3340% (0.72 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 14.48 +/- 0.35 0.003% * 0.3651% (0.78 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.26 +/- 0.48 0.003% * 0.2109% (0.45 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 15.84 +/- 0.29 0.002% * 0.1398% (0.30 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 176.1: * O T HD2 LYS+ 74 - HB2 LYS+ 74 3.37 +/- 0.38 99.668% * 98.4915% (0.80 6.31 176.06) = 99.999% kept QB ALA 57 - HB2 LYS+ 74 10.18 +/- 0.42 0.157% * 0.2706% (0.69 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 12.37 +/- 0.94 0.064% * 0.1766% (0.45 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 12.13 +/- 0.54 0.056% * 0.1519% (0.39 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 12.66 +/- 0.57 0.046% * 0.1766% (0.45 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.84 +/- 0.68 0.004% * 0.1892% (0.49 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 20.71 +/- 0.73 0.002% * 0.2606% (0.67 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 20.10 +/- 0.38 0.003% * 0.1064% (0.27 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 24.03 +/- 0.67 0.001% * 0.1766% (0.45 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.80, 1.48, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 176.1: * T QE LYS+ 74 - HB2 LYS+ 74 2.52 +/- 0.70 98.732% * 98.9526% (0.80 4.62 176.06) = 99.998% kept HB2 PHE 72 - HB2 LYS+ 74 6.14 +/- 0.24 1.204% * 0.1322% (0.25 0.02 0.02) = 0.002% QB CYSS 50 - HB2 LYS+ 74 10.26 +/- 0.53 0.048% * 0.4273% (0.80 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.71 +/- 0.52 0.014% * 0.1607% (0.30 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 17.09 +/- 0.36 0.003% * 0.3273% (0.61 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 176.1: * O T HA LYS+ 74 - HG2 LYS+ 74 2.68 +/- 0.25 99.602% * 99.6026% (0.80 6.28 176.06) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.64 +/- 0.73 0.026% * 0.2402% (0.61 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 7.75 +/- 0.49 0.207% * 0.0257% (0.06 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 10.43 +/- 0.33 0.030% * 0.0882% (0.22 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 8.30 +/- 0.43 0.133% * 0.0094% (0.02 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.09 +/- 0.44 0.002% * 0.0339% (0.09 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 176.1: * O T HB2 LYS+ 74 - HG2 LYS+ 74 2.78 +/- 0.30 99.473% * 98.0100% (0.80 5.85 176.06) = 99.999% kept QG2 THR 26 - HG2 LYS+ 74 8.36 +/- 0.64 0.212% * 0.2201% (0.53 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.62 +/- 0.47 0.135% * 0.0307% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 13.97 +/- 1.25 0.007% * 0.1876% (0.45 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 8.58 +/- 0.56 0.141% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.45 +/- 1.16 0.002% * 0.3752% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 16.56 +/- 1.74 0.003% * 0.2874% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.57 +/- 1.60 0.003% * 0.1043% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 14.54 +/- 1.30 0.005% * 0.0733% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 19.54 +/- 1.28 0.001% * 0.2874% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 15.91 +/- 1.33 0.003% * 0.0733% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 13.84 +/- 0.25 0.008% * 0.0307% (0.07 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 20.25 +/- 1.52 0.001% * 0.1570% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 16.31 +/- 1.64 0.003% * 0.0168% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 18.39 +/- 0.53 0.001% * 0.0358% (0.09 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.57 +/- 0.69 0.000% * 0.0401% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 20.96 +/- 0.53 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 21.93 +/- 0.49 0.000% * 0.0235% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 20.22 +/- 1.00 0.001% * 0.0111% (0.03 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.89 +/- 0.74 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 176.1: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.914% * 97.6970% (1.00 4.54 176.06) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 6.06 +/- 0.81 0.078% * 0.1329% (0.31 0.02 27.08) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 11.72 +/- 1.33 0.002% * 0.3973% (0.92 0.02 0.02) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 10.62 +/- 0.63 0.002% * 0.2957% (0.69 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 12.28 +/- 1.14 0.001% * 0.3860% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.60 +/- 0.79 0.000% * 0.4219% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.30 +/- 0.77 0.000% * 0.2437% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 16.31 +/- 1.28 0.000% * 0.1615% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.54 +/- 0.62 0.000% * 0.0451% (0.10 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 13.07 +/- 0.12 0.001% * 0.0173% (0.04 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 15.35 +/- 0.70 0.000% * 0.0425% (0.10 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.89 +/- 1.17 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.64 +/- 0.53 0.000% * 0.0413% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 17.85 +/- 0.56 0.000% * 0.0460% (0.11 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 17.63 +/- 0.59 0.000% * 0.0142% (0.03 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.21 +/- 0.40 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 868 (1.64, 1.24, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.973, support = 5.39, residual support = 171.3: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.43 +/- 0.04 75.587% * 90.3910% (1.00 5.54 176.06) = 97.274% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.93 +/- 0.03 24.365% * 7.8576% (0.09 5.40 313.63) = 2.726% QB ALA 57 - HG2 LYS+ 74 9.74 +/- 0.92 0.023% * 0.2829% (0.87 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.22 +/- 1.01 0.009% * 0.1587% (0.49 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 14.05 +/- 1.18 0.002% * 0.1846% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.18 +/- 0.76 0.002% * 0.1846% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.27 +/- 0.20 0.008% * 0.0302% (0.09 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 19.47 +/- 1.01 0.000% * 0.2724% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.42 +/- 1.56 0.000% * 0.1978% (0.61 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 15.90 +/- 0.47 0.001% * 0.0349% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 15.76 +/- 0.62 0.001% * 0.0211% (0.06 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.52 +/- 0.56 0.000% * 0.1112% (0.34 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 24.92 +/- 1.54 0.000% * 0.1846% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.57 +/- 0.46 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 21.13 +/- 0.60 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 20.83 +/- 0.71 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.28 +/- 0.79 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.22 +/- 0.68 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 176.1: * O T QE LYS+ 74 - HG2 LYS+ 74 3.39 +/- 0.08 98.763% * 98.7753% (1.00 4.54 176.06) = 99.997% kept QB CYSS 50 - HG2 LYS+ 74 8.53 +/- 0.49 0.416% * 0.4342% (1.00 0.02 0.02) = 0.002% HB2 PHE 72 - HG2 LYS+ 74 8.27 +/- 0.99 0.629% * 0.1343% (0.31 0.02 0.02) = 0.001% HB3 ASP- 78 - HG2 LYS+ 74 10.61 +/- 1.08 0.131% * 0.1633% (0.38 0.02 0.02) = 0.000% QB CYSS 50 - HG3 LYS+ 111 12.58 +/- 0.46 0.039% * 0.0464% (0.11 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.20 +/- 1.06 0.003% * 0.3326% (0.76 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 15.40 +/- 0.99 0.013% * 0.0465% (0.11 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 18.70 +/- 0.87 0.004% * 0.0175% (0.04 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 19.86 +/- 0.49 0.003% * 0.0144% (0.03 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.01 +/- 0.66 0.000% * 0.0355% (0.08 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.94, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 176.1: * O T HA LYS+ 74 - HG3 LYS+ 74 3.68 +/- 0.11 99.794% * 99.6297% (0.80 5.57 176.06) = 100.000% kept HA THR 94 - HG3 LYS+ 74 11.75 +/- 0.43 0.095% * 0.2709% (0.61 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 11.45 +/- 0.26 0.111% * 0.0994% (0.22 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 176.1: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.57 +/- 0.07 99.895% * 98.0409% (0.80 5.27 176.06) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 8.37 +/- 0.39 0.090% * 0.2442% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 13.34 +/- 0.97 0.006% * 0.2081% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 17.12 +/- 0.83 0.001% * 0.4163% (0.90 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 16.99 +/- 1.39 0.001% * 0.3189% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 15.81 +/- 1.14 0.002% * 0.1158% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 15.07 +/- 0.68 0.002% * 0.0813% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 20.02 +/- 0.72 0.000% * 0.3189% (0.69 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 16.73 +/- 1.12 0.001% * 0.0813% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 21.07 +/- 1.05 0.000% * 0.1742% (0.38 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 176.1: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.985% * 97.6365% (1.00 4.54 176.06) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 9.06 +/- 0.29 0.005% * 0.3971% (0.92 0.02 5.43) = 0.000% QG2 ILE 56 - HG3 LYS+ 74 8.73 +/- 0.52 0.007% * 0.0851% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 12.96 +/- 1.33 0.001% * 0.4292% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 13.51 +/- 0.22 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 13.93 +/- 0.24 0.000% * 0.1929% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.86 +/- 0.47 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 20.80 +/- 1.00 0.000% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 17.85 +/- 0.56 0.000% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 23.75 +/- 0.43 0.000% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 176.1: * O T HD2 LYS+ 74 - HG3 LYS+ 74 3.05 +/- 0.01 99.810% * 98.0930% (1.00 4.97 176.06) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 9.27 +/- 0.60 0.139% * 0.3421% (0.87 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.43 +/- 0.69 0.023% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 74 13.37 +/- 0.68 0.015% * 0.2233% (0.57 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 14.35 +/- 0.73 0.010% * 0.2233% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 20.32 +/- 0.79 0.001% * 0.3294% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 20.16 +/- 0.98 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 22.21 +/- 0.40 0.001% * 0.1345% (0.34 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 25.28 +/- 0.90 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 176.1: * O T QE LYS+ 74 - HG3 LYS+ 74 2.69 +/- 0.20 99.707% * 98.7918% (1.00 4.00 176.06) = 99.999% kept QB CYSS 50 - HG3 LYS+ 74 8.33 +/- 0.46 0.131% * 0.4929% (1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG3 LYS+ 74 8.29 +/- 0.48 0.135% * 0.1525% (0.31 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 10.96 +/- 0.56 0.026% * 0.1854% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.32 +/- 0.52 0.001% * 0.3775% (0.76 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 176.1: * T HA LYS+ 74 - HD2 LYS+ 74 2.29 +/- 0.17 99.945% * 99.5012% (0.80 5.91 176.06) = 100.000% kept HA THR 94 - HD2 LYS+ 74 9.33 +/- 0.26 0.025% * 0.2550% (0.61 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 9.07 +/- 0.23 0.030% * 0.0936% (0.22 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 19.55 +/- 0.28 0.000% * 0.0738% (0.18 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.42 +/- 0.40 0.000% * 0.0559% (0.13 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 24.73 +/- 0.42 0.000% * 0.0205% (0.05 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.798, support = 0.0199, residual support = 175.4: * O T HB2 LYS+ 74 - HD2 LYS+ 74 3.37 +/- 0.38 99.136% * 13.0802% (0.80 0.02 176.06) = 99.635% kept QG2 THR 26 - HD2 LYS+ 74 8.98 +/- 0.40 0.387% * 8.5943% (0.53 0.02 0.02) = 0.255% HB3 LEU 40 - QD LYS+ 38 9.89 +/- 0.53 0.204% * 3.2126% (0.20 0.02 0.02) = 0.050% HG LEU 115 - HD2 LYS+ 74 15.76 +/- 1.33 0.012% * 11.2207% (0.69 0.02 0.02) = 0.011% HB3 LEU 40 - HD2 LYS+ 74 16.25 +/- 0.75 0.009% * 14.6499% (0.90 0.02 0.02) = 0.010% T HG2 LYS+ 65 - HD2 LYS+ 74 14.42 +/- 1.32 0.018% * 7.3236% (0.45 0.02 0.02) = 0.010% HG LEU 40 - QD LYS+ 38 10.54 +/- 0.51 0.135% * 0.6273% (0.04 0.02 0.02) = 0.007% HB3 LEU 115 - HD2 LYS+ 74 13.71 +/- 0.57 0.024% * 2.8608% (0.18 0.02 0.02) = 0.005% HG LEU 67 - HD2 LYS+ 74 15.44 +/- 0.71 0.013% * 4.0732% (0.25 0.02 0.02) = 0.004% QB ALA 120 - HD2 LYS+ 74 18.98 +/- 0.43 0.004% * 11.2207% (0.69 0.02 0.02) = 0.003% HG LEU 40 - HD2 LYS+ 74 15.54 +/- 1.06 0.013% * 2.8608% (0.18 0.02 0.02) = 0.003% QG2 THR 26 - QD LYS+ 38 15.40 +/- 0.41 0.013% * 1.8846% (0.12 0.02 0.02) = 0.002% T HD2 LYS+ 121 - HD2 LYS+ 74 19.52 +/- 0.74 0.003% * 6.1308% (0.38 0.02 0.02) = 0.001% HG LEU 67 - QD LYS+ 38 15.75 +/- 1.23 0.014% * 0.8932% (0.05 0.02 0.02) = 0.001% T HD2 LYS+ 121 - QD LYS+ 38 18.08 +/- 1.72 0.006% * 1.3444% (0.08 0.02 0.02) = 0.001% QB ALA 120 - QD LYS+ 38 19.33 +/- 0.56 0.003% * 2.4606% (0.15 0.02 0.02) = 0.001% T HB2 LYS+ 74 - QD LYS+ 38 20.10 +/- 0.38 0.003% * 2.8684% (0.18 0.02 0.02) = 0.001% T HG2 LYS+ 65 - QD LYS+ 38 22.59 +/- 0.71 0.001% * 1.6060% (0.10 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 25.43 +/- 0.81 0.001% * 2.4606% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.59 +/- 0.56 0.001% * 0.6273% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.933, support = 5.53, residual support = 178.5: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.43 +/- 0.04 48.103% * 91.0903% (1.00 5.54 176.06) = 92.716% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.40 +/- 0.09 51.685% * 6.6604% (0.07 5.42 209.30) = 7.284% kept T HG3 LYS+ 99 - QD LYS+ 38 7.47 +/- 0.74 0.067% * 0.0719% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.21 +/- 0.39 0.077% * 0.0437% (0.13 0.02 15.40) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.10 +/- 0.27 0.009% * 0.3034% (0.92 0.02 5.43) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.99 +/- 0.50 0.040% * 0.0650% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 11.44 +/- 0.18 0.004% * 0.1993% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 11.22 +/- 0.38 0.005% * 0.1473% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 13.22 +/- 1.28 0.002% * 0.3279% (1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 12.38 +/- 1.22 0.004% * 0.0719% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.64 +/- 0.40 0.001% * 0.1993% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 15.90 +/- 0.47 0.001% * 0.1234% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.49 +/- 0.90 0.000% * 0.3279% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 16.49 +/- 0.90 0.001% * 0.0665% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.97 +/- 0.51 0.000% * 0.1121% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.52 +/- 0.56 0.000% * 0.0721% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 20.01 +/- 0.61 0.000% * 0.0323% (0.10 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 21.83 +/- 0.53 0.000% * 0.0437% (0.13 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 21.28 +/- 0.29 0.000% * 0.0143% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.22 +/- 0.68 0.000% * 0.0270% (0.08 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 176.0: * O T HG3 LYS+ 74 - HD2 LYS+ 74 3.05 +/- 0.01 95.057% * 97.6464% (1.00 4.97 176.06) = 99.993% kept HB VAL 75 - HD2 LYS+ 74 5.22 +/- 0.48 4.558% * 0.1212% (0.31 0.02 27.08) = 0.006% QD1 LEU 67 - HD2 LYS+ 74 11.54 +/- 0.59 0.034% * 0.3624% (0.92 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 11.07 +/- 0.31 0.042% * 0.2697% (0.69 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 9.04 +/- 0.27 0.142% * 0.0772% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 11.94 +/- 0.68 0.028% * 0.3521% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 13.77 +/- 0.32 0.011% * 0.3848% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.47 +/- 0.52 0.013% * 0.2223% (0.57 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 11.36 +/- 0.68 0.039% * 0.0591% (0.15 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 12.49 +/- 0.68 0.021% * 0.0844% (0.21 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 11.88 +/- 0.98 0.031% * 0.0487% (0.12 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.97 +/- 0.40 0.016% * 0.0795% (0.20 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 15.94 +/- 0.47 0.005% * 0.1473% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 22.21 +/- 0.40 0.001% * 0.0861% (0.22 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 19.46 +/- 0.46 0.001% * 0.0323% (0.08 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 19.73 +/- 0.50 0.001% * 0.0266% (0.07 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 176.1: * O T QE LYS+ 74 - HD2 LYS+ 74 2.25 +/- 0.05 99.898% * 98.7292% (1.00 4.97 176.06) = 100.000% kept QB CYSS 50 - HD2 LYS+ 74 8.16 +/- 0.54 0.048% * 0.3960% (1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HD2 LYS+ 74 8.62 +/- 0.54 0.035% * 0.1225% (0.31 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 10.21 +/- 0.80 0.013% * 0.1490% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 12.38 +/- 1.01 0.005% * 0.0665% (0.17 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 19.41 +/- 0.53 0.000% * 0.3033% (0.76 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.17 +/- 0.56 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.72 +/- 0.42 0.001% * 0.0269% (0.07 0.02 0.02) = 0.000% QB CYSS 50 - QD LYS+ 38 26.14 +/- 0.50 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 28.43 +/- 0.50 0.000% * 0.0327% (0.08 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 176.1: * T HA LYS+ 74 - QE LYS+ 74 3.00 +/- 0.18 99.816% * 99.5813% (0.80 4.93 176.06) = 100.000% kept HA THR 94 - QE LYS+ 74 9.78 +/- 0.75 0.087% * 0.3063% (0.61 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 9.65 +/- 0.44 0.097% * 0.1124% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 176.1: * T HB2 LYS+ 74 - QE LYS+ 74 2.52 +/- 0.70 99.190% * 97.7702% (0.80 4.62 176.06) = 99.998% kept QG2 THR 26 - QE LYS+ 74 7.52 +/- 0.94 0.773% * 0.2780% (0.53 0.02 0.02) = 0.002% HG2 LYS+ 65 - QE LYS+ 74 12.06 +/- 2.35 0.009% * 0.2369% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 14.59 +/- 1.38 0.004% * 0.4739% (0.90 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 14.70 +/- 1.91 0.004% * 0.3630% (0.69 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 13.56 +/- 1.71 0.006% * 0.1318% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 12.92 +/- 1.62 0.007% * 0.0925% (0.18 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 17.35 +/- 1.36 0.001% * 0.3630% (0.69 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 14.16 +/- 1.59 0.005% * 0.0925% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 18.03 +/- 1.59 0.001% * 0.1983% (0.38 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 176.0: * O T HG2 LYS+ 74 - QE LYS+ 74 3.39 +/- 0.08 97.821% * 97.6365% (1.00 4.54 176.06) = 99.996% kept HG13 ILE 19 - QE LYS+ 74 8.11 +/- 0.59 0.576% * 0.3971% (0.92 0.02 5.43) = 0.002% QG2 ILE 56 - QE LYS+ 74 7.62 +/- 1.23 1.313% * 0.0851% (0.20 0.02 0.02) = 0.001% HG LEU 71 - QE LYS+ 74 11.24 +/- 1.27 0.099% * 0.4292% (1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 11.50 +/- 0.35 0.067% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 11.53 +/- 0.60 0.068% * 0.1929% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.82 +/- 0.85 0.036% * 0.2609% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.74 +/- 1.28 0.005% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 15.40 +/- 0.99 0.013% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 20.53 +/- 0.66 0.002% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 176.0: * O T HG3 LYS+ 74 - QE LYS+ 74 2.69 +/- 0.20 97.183% * 97.6862% (1.00 4.00 176.06) = 99.995% kept HB VAL 75 - QE LYS+ 74 5.71 +/- 1.08 2.656% * 0.1508% (0.31 0.02 27.08) = 0.004% QD2 LEU 71 - QE LYS+ 74 9.26 +/- 0.73 0.067% * 0.3355% (0.69 0.02 0.02) = 0.000% QD1 LEU 67 - QE LYS+ 74 10.26 +/- 1.44 0.045% * 0.4509% (0.92 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 10.95 +/- 1.03 0.027% * 0.4380% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 13.19 +/- 0.64 0.008% * 0.4788% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.97 +/- 0.48 0.009% * 0.2765% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 14.39 +/- 1.53 0.006% * 0.1833% (0.38 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 176.1: * O T HD2 LYS+ 74 - QE LYS+ 74 2.25 +/- 0.05 99.923% * 98.0930% (1.00 4.97 176.06) = 100.000% kept QB ALA 57 - QE LYS+ 74 8.50 +/- 1.22 0.051% * 0.3421% (0.87 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 10.45 +/- 1.53 0.015% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 12.11 +/- 1.58 0.006% * 0.2233% (0.57 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 12.67 +/- 0.75 0.003% * 0.2233% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 17.54 +/- 1.12 0.000% * 0.3294% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 17.26 +/- 1.56 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.17 +/- 0.56 0.000% * 0.1345% (0.34 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 22.04 +/- 1.89 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T HB VAL 75 - HA VAL 75 2.91 +/- 0.19 97.929% * 98.6248% (1.00 3.44 83.34) = 99.996% kept HG3 LYS+ 74 - HA VAL 75 5.72 +/- 0.35 2.040% * 0.1770% (0.31 0.02 27.08) = 0.004% QD2 LEU 40 - HA VAL 75 13.15 +/- 0.72 0.012% * 0.3246% (0.57 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 14.08 +/- 0.52 0.008% * 0.3017% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.75 +/- 0.32 0.006% * 0.2357% (0.41 0.02 0.02) = 0.000% T QD1 ILE 119 - HA VAL 75 17.76 +/- 0.62 0.002% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.56 +/- 0.40 0.002% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG1 VAL 75 - HA VAL 75 2.67 +/- 0.27 99.997% * 99.5292% (1.00 4.00 83.34) = 100.000% kept QD1 LEU 115 - HA VAL 75 16.00 +/- 0.48 0.003% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG2 VAL 75 - HA VAL 75 2.23 +/- 0.12 99.994% * 99.5198% (1.00 4.00 83.34) = 100.000% kept QG2 VAL 42 - HA VAL 75 11.46 +/- 0.53 0.006% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T HA VAL 75 - HB VAL 75 2.91 +/- 0.19 99.987% * 99.1755% (1.00 3.44 83.34) = 100.000% kept HD3 PRO 58 - HB VAL 75 17.82 +/- 0.48 0.002% * 0.5171% (0.90 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 15.30 +/- 0.83 0.006% * 0.1284% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 16.10 +/- 0.27 0.004% * 0.0780% (0.14 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 20.00 +/- 0.48 0.001% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T QG1 VAL 75 - HB VAL 75 2.12 +/- 0.01 99.999% * 99.4530% (1.00 3.44 83.34) = 100.000% kept QD1 LEU 115 - HB VAL 75 15.20 +/- 0.45 0.001% * 0.5470% (0.95 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.3: * O T QG2 VAL 75 - HB VAL 75 2.12 +/- 0.01 99.991% * 99.4207% (1.00 3.31 83.34) = 100.000% kept T QG2 VAL 42 - HB VAL 75 10.27 +/- 0.65 0.009% * 0.5793% (0.97 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T HA VAL 75 - QG1 VAL 75 2.67 +/- 0.27 99.976% * 99.2901% (1.00 4.00 83.34) = 100.000% kept HD3 PRO 58 - QG1 VAL 75 15.71 +/- 0.90 0.004% * 0.4452% (0.90 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 75 13.88 +/- 0.94 0.009% * 0.1105% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 13.10 +/- 0.18 0.008% * 0.0672% (0.14 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 17.80 +/- 1.22 0.002% * 0.0869% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.3: * O T HB VAL 75 - QG1 VAL 75 2.12 +/- 0.01 99.880% * 98.6248% (1.00 3.44 83.34) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.80 +/- 0.41 0.102% * 0.1770% (0.31 0.02 27.08) = 0.000% QD2 LEU 40 - QG1 VAL 75 10.76 +/- 0.96 0.007% * 0.3246% (0.57 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 11.11 +/- 0.78 0.006% * 0.2357% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.11 +/- 0.93 0.003% * 0.3017% (0.53 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 15.06 +/- 1.18 0.001% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.75 +/- 1.09 0.001% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG2 VAL 75 - QG1 VAL 75 2.05 +/- 0.05 99.987% * 99.5198% (1.00 4.00 83.34) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.57 +/- 0.90 0.013% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T HA VAL 75 - QG2 VAL 75 2.23 +/- 0.12 99.995% * 99.2901% (1.00 4.00 83.34) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 15.98 +/- 0.33 0.001% * 0.4452% (0.90 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 13.08 +/- 0.47 0.003% * 0.1105% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.97 +/- 0.14 0.001% * 0.0672% (0.14 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 17.42 +/- 0.49 0.000% * 0.0869% (0.18 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.3: * O T HB VAL 75 - QG2 VAL 75 2.12 +/- 0.01 99.816% * 98.5726% (1.00 3.31 83.34) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.23 +/- 0.24 0.160% * 0.1837% (0.31 0.02 27.08) = 0.000% QD2 LEU 40 - QG2 VAL 75 9.66 +/- 0.65 0.012% * 0.3370% (0.57 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 11.12 +/- 0.43 0.005% * 0.3131% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 11.01 +/- 0.43 0.005% * 0.2447% (0.41 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 14.91 +/- 0.75 0.001% * 0.2447% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 13.99 +/- 0.53 0.001% * 0.1042% (0.18 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.3: * O T QG1 VAL 75 - QG2 VAL 75 2.05 +/- 0.05 99.999% * 99.5292% (1.00 4.00 83.34) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 13.75 +/- 0.47 0.001% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.84, residual support = 36.0: * O T HB2 ASP- 76 - HA ASP- 76 2.94 +/- 0.11 95.001% * 98.0339% (1.00 2.84 35.97) = 99.983% kept HB2 ASP- 78 - HA ASP- 76 5.37 +/- 0.42 2.828% * 0.5012% (0.73 0.02 3.27) = 0.015% HB2 ASN 69 - HA LEU 67 6.02 +/- 0.42 1.454% * 0.1110% (0.16 0.02 3.01) = 0.002% T QE LYS+ 66 - HA LEU 67 6.98 +/- 0.78 0.694% * 0.0252% (0.04 0.02 10.14) = 0.000% HB2 ASN 28 - HA ASP- 76 15.45 +/- 0.38 0.005% * 0.1065% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 17.24 +/- 1.31 0.003% * 0.1537% (0.22 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LEU 67 13.48 +/- 1.52 0.014% * 0.0252% (0.04 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.17 +/- 0.39 0.000% * 0.6766% (0.98 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 21.67 +/- 0.57 0.001% * 0.1537% (0.22 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 23.00 +/- 0.56 0.000% * 0.1132% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.52 +/- 0.51 0.000% * 0.0822% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 22.58 +/- 0.42 0.000% * 0.0175% (0.03 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.0: * O T HB3 ASP- 76 - HA ASP- 76 2.65 +/- 0.24 99.429% * 96.2121% (0.87 3.00 35.97) = 99.996% kept HG3 MET 92 - HA ASP- 76 6.87 +/- 0.88 0.514% * 0.6419% (0.87 0.02 0.02) = 0.003% HB2 MET 96 - HA ASP- 76 12.01 +/- 0.16 0.013% * 0.2524% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 15.24 +/- 0.47 0.003% * 0.5655% (0.76 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 11.74 +/- 0.25 0.015% * 0.1001% (0.14 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 13.22 +/- 0.46 0.008% * 0.1203% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 18.84 +/- 0.29 0.001% * 0.7334% (0.99 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 13.00 +/- 0.49 0.009% * 0.0456% (0.06 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 14.87 +/- 0.61 0.004% * 0.0972% (0.13 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 14.99 +/- 0.43 0.004% * 0.0414% (0.06 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 20.83 +/- 0.50 0.000% * 0.2777% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 24.86 +/- 0.91 0.000% * 0.5925% (0.80 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.19 +/- 0.44 0.001% * 0.0928% (0.13 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 22.41 +/- 0.60 0.000% * 0.1053% (0.14 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 23.10 +/- 0.87 0.000% * 0.1053% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 24.67 +/- 0.60 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.84, residual support = 36.0: * O T HA ASP- 76 - HB2 ASP- 76 2.94 +/- 0.11 99.258% * 99.5127% (1.00 2.84 35.97) = 100.000% kept T HA LEU 67 - QE LYS+ 66 6.98 +/- 0.78 0.723% * 0.0363% (0.05 0.02 10.14) = 0.000% T HA LEU 67 - QE LYS+ 33 13.48 +/- 1.52 0.014% * 0.0261% (0.04 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 17.24 +/- 1.31 0.003% * 0.1045% (0.15 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 21.67 +/- 0.57 0.001% * 0.1457% (0.21 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 23.00 +/- 0.56 0.000% * 0.1747% (0.25 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.84, residual support = 36.0: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.918% * 95.2707% (0.87 2.84 35.97) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 6.82 +/- 1.64 0.063% * 0.0882% (0.11 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 9.36 +/- 0.94 0.005% * 0.6712% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 8.37 +/- 0.76 0.010% * 0.0604% (0.08 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 14.22 +/- 0.79 0.000% * 0.5914% (0.76 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 14.02 +/- 0.21 0.000% * 0.2640% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 12.43 +/- 1.49 0.001% * 0.0924% (0.12 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 13.12 +/- 0.83 0.001% * 0.1595% (0.21 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 13.30 +/- 0.48 0.001% * 0.1047% (0.14 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.35 +/- 0.32 0.000% * 0.7670% (0.99 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.21 +/- 0.94 0.000% * 0.0394% (0.05 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 17.71 +/- 1.42 0.000% * 0.1001% (0.13 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 19.06 +/- 1.28 0.000% * 0.1288% (0.17 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 18.91 +/- 1.10 0.000% * 0.1144% (0.15 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 17.07 +/- 0.56 0.000% * 0.0549% (0.07 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 26.01 +/- 1.10 0.000% * 0.6196% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 23.47 +/- 0.50 0.000% * 0.2904% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 20.65 +/- 1.20 0.000% * 0.1001% (0.13 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 21.66 +/- 0.56 0.000% * 0.1396% (0.18 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 23.34 +/- 1.09 0.000% * 0.1396% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 23.90 +/- 0.45 0.000% * 0.1230% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 22.54 +/- 1.27 0.000% * 0.0433% (0.06 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 22.08 +/- 1.03 0.000% * 0.0156% (0.02 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 23.53 +/- 0.55 0.000% * 0.0218% (0.03 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 36.0: * O T HA ASP- 76 - HB3 ASP- 76 2.65 +/- 0.24 100.000% * 99.8339% (0.87 3.00 35.97) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 23.10 +/- 0.87 0.000% * 0.1661% (0.22 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.84, residual support = 36.0: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 99.286% * 98.4013% (0.87 2.84 35.97) = 99.996% kept HB2 ASP- 78 - HB3 ASP- 76 4.57 +/- 0.98 0.714% * 0.5034% (0.63 0.02 3.27) = 0.004% HB2 ASN 28 - HB3 ASP- 76 15.39 +/- 0.58 0.000% * 0.1070% (0.13 0.02 0.02) = 0.000% T QE LYS+ 33 - HB3 ASP- 76 17.71 +/- 1.42 0.000% * 0.1544% (0.19 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.62 +/- 0.78 0.000% * 0.6796% (0.85 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 23.34 +/- 1.09 0.000% * 0.1544% (0.19 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HB THR 77 - HA THR 77 2.49 +/- 0.06 99.323% * 95.5113% (1.00 3.00 37.74) = 99.997% kept HA GLU- 79 - HA THR 77 6.05 +/- 0.11 0.490% * 0.4374% (0.69 0.02 0.02) = 0.002% HA SER 85 - HA THR 77 7.49 +/- 0.17 0.139% * 0.6367% (1.00 0.02 0.02) = 0.001% HA ASP- 44 - HA THR 77 9.81 +/- 0.13 0.027% * 0.6311% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 10.71 +/- 0.14 0.016% * 0.2390% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 13.88 +/- 0.14 0.003% * 0.3099% (0.49 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 18.38 +/- 0.23 0.001% * 0.6241% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 16.21 +/- 0.53 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 23.62 +/- 0.21 0.000% * 0.3862% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.46 +/- 0.77 0.000% * 0.1965% (0.31 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 32.00 +/- 2.14 0.000% * 0.6241% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 29.73 +/- 1.76 0.000% * 0.2618% (0.41 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T QG2 THR 77 - HA THR 77 2.46 +/- 0.12 99.950% * 98.6696% (1.00 3.00 37.74) = 100.000% kept QB ALA 88 - HA THR 77 9.87 +/- 0.19 0.025% * 0.5267% (0.80 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 10.07 +/- 0.52 0.024% * 0.1829% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 16.54 +/- 0.56 0.001% * 0.1015% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 23.19 +/- 0.28 0.000% * 0.2244% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 25.25 +/- 0.49 0.000% * 0.2949% (0.45 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - HB THR 77 2.49 +/- 0.06 99.973% * 99.4058% (1.00 3.00 37.74) = 100.000% kept HD2 PRO 93 - HB THR 77 10.30 +/- 0.29 0.020% * 0.2971% (0.45 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 12.42 +/- 0.28 0.007% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.8, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.14 +/- 0.01 99.980% * 98.5736% (1.00 2.80 37.74) = 100.000% kept QB ALA 88 - HB THR 77 9.29 +/- 0.27 0.015% * 0.5647% (0.80 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 12.07 +/- 0.51 0.003% * 0.1961% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 14.69 +/- 0.59 0.001% * 0.1088% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 24.04 +/- 0.38 0.000% * 0.2406% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 26.67 +/- 0.43 0.000% * 0.3162% (0.45 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - QG2 THR 77 2.46 +/- 0.12 99.803% * 99.4058% (1.00 3.00 37.74) = 99.999% kept HD2 PRO 93 - QG2 THR 77 7.27 +/- 0.27 0.166% * 0.2971% (0.45 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 9.55 +/- 0.30 0.031% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.8, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.14 +/- 0.01 99.649% * 95.1986% (1.00 2.80 37.74) = 99.998% kept HA ASP- 44 - QG2 THR 77 6.42 +/- 0.12 0.139% * 0.6751% (0.99 0.02 0.02) = 0.001% HA SER 85 - QG2 THR 77 6.67 +/- 0.38 0.119% * 0.6811% (1.00 0.02 0.02) = 0.001% HA GLU- 79 - QG2 THR 77 7.30 +/- 0.04 0.064% * 0.4679% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 9.95 +/- 0.27 0.010% * 0.3315% (0.49 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 9.66 +/- 0.32 0.012% * 0.2556% (0.38 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.15 +/- 0.21 0.001% * 0.6676% (0.98 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 11.44 +/- 0.55 0.005% * 0.1516% (0.22 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 18.98 +/- 0.19 0.000% * 0.4131% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.02 +/- 0.60 0.000% * 0.2102% (0.31 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 26.53 +/- 1.67 0.000% * 0.6676% (0.98 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 24.58 +/- 1.38 0.000% * 0.2800% (0.41 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 921 (1.30, 1.30, 23.34 ppm): 1 diagonal assignment: * QG2 THR 77 - QG2 THR 77 (1.00) kept Peak 922 (4.83, 4.83, 56.44 ppm): 1 diagonal assignment: * HA ASP- 78 - HA ASP- 78 (1.00) kept Peak 923 (2.91, 4.83, 56.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.93, residual support = 37.2: * O T HB2 ASP- 78 - HA ASP- 78 2.74 +/- 0.24 99.098% * 97.9450% (1.00 2.93 37.24) = 99.996% kept HB2 ASP- 76 - HA ASP- 78 6.27 +/- 0.54 0.891% * 0.4847% (0.73 0.02 3.27) = 0.004% HB2 ASP- 86 - HA ASP- 78 13.10 +/- 0.31 0.010% * 0.1321% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.36 +/- 0.37 0.001% * 0.3512% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 21.89 +/- 1.36 0.000% * 0.4318% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 24.01 +/- 1.20 0.000% * 0.2505% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.20 +/- 0.46 0.000% * 0.4048% (0.61 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.2: * O T HB3 ASP- 78 - HA ASP- 78 2.89 +/- 0.18 99.816% * 98.9028% (1.00 2.31 37.24) = 99.999% kept QB CYSS 50 - HA ASP- 78 9.00 +/- 0.26 0.119% * 0.2920% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 10.92 +/- 1.67 0.065% * 0.3213% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 28.24 +/- 0.54 0.000% * 0.3519% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 25.91 +/- 0.82 0.000% * 0.1321% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.93, residual support = 37.2: * O T HA ASP- 78 - HB2 ASP- 78 2.74 +/- 0.24 99.826% * 98.7553% (1.00 2.93 37.24) = 99.999% kept HA LEU 80 - HB2 ASP- 78 8.57 +/- 0.37 0.139% * 0.3276% (0.49 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 78 11.34 +/- 0.77 0.027% * 0.5838% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 13.86 +/- 0.83 0.008% * 0.2296% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.24 +/- 0.50 0.000% * 0.1038% (0.15 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 926 (2.91, 2.91, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 78 - HB2 ASP- 78 (1.00) kept Peak 927 (2.78, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.4, residual support = 37.2: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.969% * 98.9450% (1.00 2.40 37.24) = 100.000% kept QB CYSS 50 - HB2 ASP- 78 7.05 +/- 0.48 0.026% * 0.2808% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 9.76 +/- 1.55 0.006% * 0.3089% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 27.47 +/- 0.66 0.000% * 0.3384% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 25.89 +/- 0.87 0.000% * 0.1270% (0.15 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.2: * O T HA ASP- 78 - HB3 ASP- 78 2.89 +/- 0.18 99.731% * 98.4244% (1.00 2.31 37.24) = 99.999% kept HA LEU 80 - HB3 ASP- 78 8.26 +/- 0.32 0.209% * 0.4146% (0.49 0.02 0.02) = 0.001% HA THR 23 - HB3 ASP- 78 10.85 +/- 0.82 0.047% * 0.7389% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 13.33 +/- 0.92 0.013% * 0.2906% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.62 +/- 0.60 0.000% * 0.1314% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.4, residual support = 37.2: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.670% * 97.5028% (1.00 2.40 37.24) = 99.998% kept HB2 ASP- 76 - HB3 ASP- 78 4.93 +/- 0.76 0.330% * 0.5890% (0.73 0.02 3.27) = 0.002% HB2 ASP- 86 - HB3 ASP- 78 14.89 +/- 0.25 0.000% * 0.1605% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 18.55 +/- 0.61 0.000% * 0.4267% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 21.36 +/- 1.50 0.000% * 0.5247% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 22.58 +/- 1.32 0.000% * 0.3044% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.52 +/- 0.61 0.000% * 0.4919% (0.61 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 53.6: * O T HB2 GLU- 79 - HA GLU- 79 2.87 +/- 0.18 99.962% * 97.8391% (1.00 4.15 53.62) = 100.000% kept HG2 MET 92 - HA GLU- 79 11.59 +/- 0.58 0.026% * 0.4555% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 14.50 +/- 0.50 0.006% * 0.2863% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 15.49 +/- 0.27 0.004% * 0.3780% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 21.16 +/- 0.50 0.001% * 0.4679% (0.99 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.77 +/- 0.62 0.000% * 0.4555% (0.97 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 28.90 +/- 2.79 0.000% * 0.1177% (0.25 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 53.6: * O T QG GLU- 79 - HA GLU- 79 2.45 +/- 0.25 99.999% * 98.5902% (1.00 3.50 53.62) = 100.000% kept QG GLN 32 - HA GLU- 79 19.35 +/- 1.38 0.001% * 0.4893% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.12 +/- 0.21 0.000% * 0.1741% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 23.33 +/- 0.24 0.000% * 0.1741% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 28.90 +/- 0.55 0.000% * 0.3194% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 29.11 +/- 0.33 0.000% * 0.2529% (0.45 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 53.6: * O T HA GLU- 79 - HB2 GLU- 79 2.87 +/- 0.18 99.685% * 97.1998% (1.00 4.15 53.62) = 99.999% kept HB THR 77 - HB2 GLU- 79 7.78 +/- 0.18 0.274% * 0.3221% (0.69 0.02 0.02) = 0.001% HA SER 85 - HB2 GLU- 79 12.20 +/- 0.54 0.020% * 0.3221% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.83 +/- 0.52 0.014% * 0.2844% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 16.08 +/- 0.56 0.003% * 0.4436% (0.95 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 17.80 +/- 0.58 0.002% * 0.3221% (0.69 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 22.04 +/- 0.66 0.001% * 0.3755% (0.80 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.87 +/- 0.80 0.000% * 0.4648% (0.99 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 29.86 +/- 2.50 0.000% * 0.2655% (0.57 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.31, 2.31, 31.53 ppm): 1 diagonal assignment: * HB2 GLU- 79 - HB2 GLU- 79 (1.00) kept Peak 936 (2.38, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 53.6: * O T QG GLU- 79 - HB2 GLU- 79 2.29 +/- 0.09 99.999% * 98.5072% (1.00 3.30 53.62) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.79 +/- 1.09 0.001% * 0.5181% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 18.72 +/- 0.39 0.000% * 0.1844% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 21.52 +/- 0.62 0.000% * 0.1844% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 27.18 +/- 0.77 0.000% * 0.3382% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 27.72 +/- 0.46 0.000% * 0.2678% (0.45 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.5, residual support = 53.6: * O T HA GLU- 79 - QG GLU- 79 2.45 +/- 0.25 99.926% * 96.6964% (1.00 3.50 53.62) = 100.000% kept HB THR 77 - QG GLU- 79 8.66 +/- 0.11 0.058% * 0.3800% (0.69 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 11.89 +/- 0.16 0.009% * 0.3800% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 13.25 +/- 0.37 0.005% * 0.3356% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 16.05 +/- 0.29 0.001% * 0.5233% (0.95 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 17.68 +/- 0.53 0.001% * 0.3800% (0.69 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 20.99 +/- 0.36 0.000% * 0.4430% (0.80 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 23.06 +/- 0.54 0.000% * 0.5483% (0.99 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 26.79 +/- 2.38 0.000% * 0.3132% (0.57 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.31, 2.38, 37.37 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 53.6: * O T HB2 GLU- 79 - QG GLU- 79 2.29 +/- 0.09 99.983% * 97.2991% (1.00 3.30 53.62) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 10.85 +/- 0.52 0.010% * 0.3578% (0.61 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 11.82 +/- 0.57 0.006% * 0.5694% (0.97 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 15.48 +/- 0.22 0.001% * 0.4724% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 19.81 +/- 0.44 0.000% * 0.5848% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 22.20 +/- 0.67 0.000% * 0.5694% (0.97 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 23.87 +/- 2.60 0.000% * 0.1471% (0.25 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.43, residual support = 80.2: * T QD1 LEU 80 - HA LEU 80 2.15 +/- 0.38 99.980% * 98.2729% (0.65 5.43 80.20) = 100.000% kept QG2 VAL 41 - HA LEU 80 13.04 +/- 0.45 0.004% * 0.4672% (0.84 0.02 0.02) = 0.000% T QD2 LEU 98 - HA LEU 80 12.44 +/- 0.33 0.005% * 0.3619% (0.65 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 10.81 +/- 0.52 0.010% * 0.1908% (0.34 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 19.58 +/- 0.77 0.000% * 0.5164% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.67 +/- 0.33 0.001% * 0.1908% (0.34 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 80.2: * O HA LEU 80 - HB2 LEU 80 2.55 +/- 0.27 98.752% * 98.7754% (1.00 4.87 80.20) = 99.996% kept HA THR 23 - HB2 LEU 80 5.69 +/- 0.79 0.990% * 0.3250% (0.80 0.02 8.11) = 0.003% HB THR 23 - HB2 LEU 80 7.87 +/- 0.84 0.127% * 0.3918% (0.97 0.02 8.11) = 0.001% HA ASP- 78 - HB2 LEU 80 8.32 +/- 0.49 0.131% * 0.1976% (0.49 0.02 0.02) = 0.000% HA ASP- 105 - HB2 LEU 80 20.92 +/- 0.62 0.000% * 0.3102% (0.76 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.21, residual support = 80.2: * O T QD1 LEU 80 - HB2 LEU 80 2.60 +/- 0.19 99.880% * 97.7808% (0.65 4.21 80.20) = 100.000% kept QD1 LEU 73 - HB2 LEU 80 8.95 +/- 0.51 0.074% * 0.2452% (0.34 0.02 0.02) = 0.000% T QG2 VAL 41 - HB2 LEU 80 11.13 +/- 0.48 0.019% * 0.6004% (0.84 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 10.60 +/- 0.42 0.024% * 0.4650% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 17.83 +/- 0.99 0.001% * 0.6635% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 15.97 +/- 0.59 0.002% * 0.2452% (0.34 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.625, support = 4.77, residual support = 67.7: * T HA LEU 80 - QD1 LEU 80 2.15 +/- 0.38 53.061% * 79.5303% (0.65 5.43 80.20) = 82.713% kept HA THR 23 - QD1 LEU 80 2.52 +/- 0.98 46.051% * 19.1464% (0.52 1.63 8.11) = 17.282% kept HB THR 23 - QD1 LEU 80 4.58 +/- 0.73 0.811% * 0.2826% (0.62 0.02 8.11) = 0.004% HA ASP- 78 - QD1 LEU 80 7.21 +/- 0.50 0.044% * 0.1425% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - QD2 LEU 98 9.04 +/- 0.48 0.025% * 0.1283% (0.28 0.02 0.39) = 0.000% T HA LEU 80 - QD2 LEU 98 12.44 +/- 0.33 0.003% * 0.1679% (0.37 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.26 +/- 0.46 0.002% * 0.1344% (0.30 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 14.05 +/- 0.51 0.001% * 0.1620% (0.36 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 19.46 +/- 0.77 0.000% * 0.2238% (0.49 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 15.63 +/- 0.31 0.001% * 0.0817% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.42) kept QD2 LEU 98 - QD2 LEU 98 (0.24) kept Peak 949 (4.10, 4.10, 60.05 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (1.00) kept Peak 950 (1.87, 4.10, 60.05 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 101.0: * O T QB LYS+ 81 - HA LYS+ 81 2.37 +/- 0.10 99.954% * 96.6148% (1.00 4.97 100.96) = 100.000% kept HB3 GLN 90 - HA LYS+ 81 10.18 +/- 0.48 0.017% * 0.3850% (0.99 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 9.65 +/- 0.36 0.023% * 0.0969% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 81 15.57 +/- 0.44 0.001% * 0.3876% (1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.41 +/- 0.36 0.001% * 0.1458% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 18.89 +/- 0.50 0.000% * 0.3749% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 19.11 +/- 0.49 0.000% * 0.3244% (0.84 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 18.86 +/- 0.24 0.000% * 0.2821% (0.73 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 19.73 +/- 0.43 0.000% * 0.3369% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 20.68 +/- 0.45 0.000% * 0.3483% (0.90 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 16.07 +/- 0.29 0.001% * 0.0599% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 27.01 +/- 0.53 0.000% * 0.2199% (0.57 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.75 +/- 0.35 0.000% * 0.3110% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 25.77 +/- 0.46 0.000% * 0.0526% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 31.46 +/- 0.42 0.000% * 0.0599% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 101.0: * O T QG LYS+ 81 - HA LYS+ 81 2.38 +/- 0.18 99.992% * 98.9358% (1.00 4.18 100.96) = 100.000% kept HD3 LYS+ 74 - HA LYS+ 81 12.26 +/- 0.59 0.006% * 0.1054% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HA LYS+ 81 17.01 +/- 1.61 0.001% * 0.4694% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 21.13 +/- 0.34 0.000% * 0.3956% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 18.87 +/- 0.60 0.000% * 0.0937% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 952 (1.77, 4.10, 60.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 101.0: * T QD LYS+ 81 - HA LYS+ 81 3.98 +/- 0.32 99.860% * 98.6028% (1.00 3.44 100.96) = 99.999% kept HB VAL 43 - HA LYS+ 81 12.15 +/- 0.23 0.135% * 0.5682% (0.99 0.02 0.02) = 0.001% HB2 LYS+ 99 - HA LYS+ 81 22.85 +/- 0.41 0.003% * 0.5720% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.69 +/- 0.38 0.002% * 0.2570% (0.45 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 101.0: * T QE LYS+ 81 - HA LYS+ 81 3.31 +/- 0.55 99.965% * 99.8983% (1.00 3.44 100.96) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 13.18 +/- 0.25 0.035% * 0.1017% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.10, 1.87, 32.96 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 101.0: * O T HA LYS+ 81 - QB LYS+ 81 2.37 +/- 0.10 99.927% * 98.6830% (1.00 4.97 100.96) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 8.05 +/- 0.09 0.066% * 0.0294% (0.07 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 14.07 +/- 0.30 0.002% * 0.0695% (0.18 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 19.19 +/- 0.36 0.000% * 0.2567% (0.65 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 16.07 +/- 0.29 0.001% * 0.0455% (0.11 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.35 +/- 0.41 0.000% * 0.3889% (0.98 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 13.46 +/- 0.45 0.003% * 0.0070% (0.02 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 21.38 +/- 0.39 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 32.87 +/- 0.71 0.000% * 0.3032% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 27.58 +/- 0.25 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 29.13 +/- 0.49 0.000% * 0.0348% (0.09 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 23.88 +/- 0.28 0.000% * 0.0070% (0.02 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.44 +/- 0.50 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 33.90 +/- 0.28 0.000% * 0.0446% (0.11 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 101.0: * O T QG LYS+ 81 - QB LYS+ 81 2.11 +/- 0.02 99.974% * 98.8478% (1.00 4.49 100.96) = 100.000% kept HD3 LYS+ 74 - QB LYS+ 81 12.86 +/- 0.52 0.002% * 0.0979% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 8.87 +/- 0.49 0.019% * 0.0100% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 81 17.17 +/- 1.45 0.000% * 0.4360% (0.99 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 14.41 +/- 0.60 0.001% * 0.0505% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.63 +/- 0.32 0.000% * 0.3674% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.94 +/- 0.22 0.002% * 0.0112% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 18.60 +/- 0.51 0.000% * 0.0870% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 17.49 +/- 0.93 0.000% * 0.0500% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 27.86 +/- 0.55 0.000% * 0.0421% (0.10 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.77, 1.87, 32.96 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 101.0: * O T QD LYS+ 81 - QB LYS+ 81 2.38 +/- 0.06 99.993% * 98.5099% (1.00 3.74 100.96) = 100.000% kept HB VAL 43 - QB LYS+ 81 13.11 +/- 0.20 0.004% * 0.5216% (0.99 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 14.46 +/- 0.68 0.002% * 0.0604% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 22.50 +/- 0.36 0.000% * 0.5251% (1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.45 +/- 0.47 0.001% * 0.0598% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 23.06 +/- 0.31 0.000% * 0.2359% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 25.35 +/- 0.38 0.000% * 0.0602% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 23.54 +/- 0.31 0.000% * 0.0271% (0.05 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 101.0: * QE LYS+ 81 - QB LYS+ 81 2.04 +/- 0.10 99.984% * 99.8347% (1.00 3.74 100.96) = 100.000% kept HB3 TRP 49 - QB LYS+ 81 12.13 +/- 0.35 0.002% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 TRP 49 - HB3 PRO 52 9.17 +/- 0.04 0.012% * 0.0107% (0.02 0.02 3.50) = 0.000% QE LYS+ 81 - HB3 PRO 52 14.00 +/- 0.82 0.001% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 101.0: * O T HA LYS+ 81 - QG LYS+ 81 2.38 +/- 0.18 99.890% * 97.3969% (1.00 4.18 100.96) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.59 +/- 0.32 0.052% * 0.2188% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 8.96 +/- 0.22 0.039% * 0.0391% (0.08 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 14.15 +/- 0.37 0.003% * 0.0817% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 17.49 +/- 0.43 0.001% * 0.3016% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 10.93 +/- 0.56 0.012% * 0.0158% (0.03 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 17.01 +/- 1.61 0.001% * 0.1026% (0.22 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 21.13 +/- 0.34 0.000% * 0.2232% (0.48 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.50 +/- 0.38 0.000% * 0.4570% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 20.20 +/- 1.41 0.000% * 0.0784% (0.17 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 17.92 +/- 0.73 0.001% * 0.0344% (0.07 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 21.52 +/- 0.97 0.000% * 0.1006% (0.22 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 20.56 +/- 0.53 0.000% * 0.0719% (0.15 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 24.39 +/- 1.46 0.000% * 0.1706% (0.37 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 21.58 +/- 0.94 0.000% * 0.0664% (0.14 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 17.64 +/- 1.39 0.001% * 0.0180% (0.04 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 26.95 +/- 0.52 0.000% * 0.1444% (0.31 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 32.24 +/- 0.74 0.000% * 0.3563% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 22.44 +/- 0.80 0.000% * 0.0344% (0.07 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 19.95 +/- 0.67 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 26.46 +/- 0.29 0.000% * 0.0719% (0.15 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.787, support = 4.87, residual support = 117.9: * O T QB LYS+ 81 - QG LYS+ 81 2.11 +/- 0.02 44.091% * 52.6109% (1.00 4.49 100.96) = 64.539% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.02 30.971% * 30.7069% (0.46 5.68 154.89) = 26.460% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.34 +/- 0.09 24.485% * 13.2120% (0.22 5.14 131.01) = 9.000% kept HB ILE 103 - HG2 LYS+ 106 5.19 +/- 0.57 0.257% * 0.0430% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.86 +/- 0.23 0.101% * 0.0421% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.29 +/- 0.50 0.075% * 0.0462% (0.20 0.02 19.04) = 0.000% HB3 GLN 90 - QG LYS+ 81 10.41 +/- 0.77 0.004% * 0.2320% (0.99 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 8.95 +/- 0.62 0.008% * 0.0584% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.45 +/- 0.97 0.003% * 0.0635% (0.27 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 12.12 +/- 1.17 0.002% * 0.0511% (0.22 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 15.66 +/- 0.66 0.000% * 0.2336% (1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.06 +/- 0.51 0.000% * 0.2031% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.07 +/- 0.66 0.000% * 0.0898% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.06 +/- 0.38 0.000% * 0.0879% (0.38 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.02 +/- 0.54 0.000% * 0.2259% (0.97 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 17.37 +/- 0.48 0.000% * 0.1700% (0.73 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 14.41 +/- 0.60 0.000% * 0.0361% (0.15 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 19.28 +/- 0.56 0.000% * 0.1955% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 17.72 +/- 1.14 0.000% * 0.1005% (0.43 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.85 +/- 1.21 0.000% * 0.0936% (0.40 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 20.30 +/- 0.57 0.000% * 0.2100% (0.90 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.52 +/- 0.89 0.000% * 0.1118% (0.48 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.59 +/- 0.71 0.000% * 0.0374% (0.16 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.17 +/- 1.45 0.000% * 0.0515% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.60 +/- 1.24 0.000% * 0.0128% (0.05 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.11 +/- 0.88 0.000% * 0.0497% (0.21 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.63 +/- 0.32 0.000% * 0.1121% (0.48 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 16.70 +/- 1.34 0.000% * 0.0193% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.72 +/- 1.06 0.000% * 0.0292% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.99 +/- 0.45 0.000% * 0.1325% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.15 +/- 0.68 0.000% * 0.0814% (0.35 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.76 +/- 0.31 0.000% * 0.1875% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 25.52 +/- 0.71 0.000% * 0.1111% (0.47 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.77 +/- 0.73 0.000% * 0.0412% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 23.22 +/- 1.02 0.000% * 0.0447% (0.19 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 17.49 +/- 0.93 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 18.44 +/- 0.95 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.25 +/- 0.56 0.000% * 0.0972% (0.42 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 23.50 +/- 0.48 0.000% * 0.0317% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 23.17 +/- 0.77 0.000% * 0.0279% (0.12 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 20.56 +/- 0.62 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 25.41 +/- 0.92 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.93 +/- 0.58 0.000% * 0.0152% (0.06 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 29.46 +/- 0.53 0.000% * 0.0361% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 27.86 +/- 0.55 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 101.0: * O T QD LYS+ 81 - QG LYS+ 81 2.04 +/- 0.01 99.956% * 97.4566% (1.00 3.71 100.96) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 8.51 +/- 1.62 0.032% * 0.1146% (0.22 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 12.68 +/- 0.32 0.002% * 0.5209% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 10.77 +/- 0.40 0.005% * 0.1154% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 13.01 +/- 1.42 0.002% * 0.2511% (0.48 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.01 +/- 1.01 0.002% * 0.2494% (0.47 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 12.89 +/- 0.80 0.002% * 0.1128% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 22.42 +/- 0.44 0.000% * 0.5244% (1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 18.50 +/- 1.40 0.000% * 0.1156% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.69 +/- 0.33 0.000% * 0.2356% (0.45 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 22.01 +/- 0.41 0.000% * 0.2516% (0.48 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 22.56 +/- 0.94 0.000% * 0.0518% (0.10 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 101.0: * O QE LYS+ 81 - QG LYS+ 81 2.33 +/- 0.06 99.987% * 99.4656% (1.00 3.71 100.96) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 10.53 +/- 0.37 0.012% * 0.0939% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 17.28 +/- 1.76 0.001% * 0.1180% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 22.09 +/- 0.70 0.000% * 0.2568% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 22.93 +/- 1.24 0.000% * 0.0207% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 28.76 +/- 0.34 0.000% * 0.0450% (0.08 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.10, 1.77, 29.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 101.0: * T HA LYS+ 81 - QD LYS+ 81 3.98 +/- 0.32 99.954% * 98.3559% (1.00 3.44 100.96) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 17.76 +/- 0.52 0.013% * 0.3699% (0.65 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.94 +/- 0.35 0.026% * 0.1001% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.30 +/- 0.44 0.001% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 21.59 +/- 0.79 0.004% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 33.65 +/- 0.80 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 27.89 +/- 0.66 0.001% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 101.0: * O T QB LYS+ 81 - QD LYS+ 81 2.38 +/- 0.06 99.948% * 95.5514% (1.00 3.74 100.96) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 10.80 +/- 0.82 0.014% * 0.5059% (0.99 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 9.42 +/- 0.74 0.032% * 0.1273% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 16.69 +/- 0.78 0.001% * 0.5093% (1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 17.13 +/- 0.56 0.001% * 0.4428% (0.87 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 18.02 +/- 0.66 0.001% * 0.3707% (0.73 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 14.46 +/- 0.68 0.002% * 0.0788% (0.15 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.66 +/- 0.58 0.000% * 0.4926% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.89 +/- 0.46 0.001% * 0.1916% (0.38 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 20.70 +/- 0.75 0.000% * 0.4264% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 21.68 +/- 0.63 0.000% * 0.4578% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 29.35 +/- 0.56 0.000% * 0.4087% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 27.79 +/- 0.49 0.000% * 0.2890% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 24.35 +/- 0.84 0.000% * 0.0691% (0.14 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 30.66 +/- 0.83 0.000% * 0.0788% (0.15 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 101.0: * O T QG LYS+ 81 - QD LYS+ 81 2.04 +/- 0.01 99.998% * 98.8028% (1.00 3.71 100.96) = 100.000% kept HD3 LYS+ 74 - QD LYS+ 81 12.49 +/- 0.67 0.002% * 0.1186% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QD LYS+ 81 18.50 +/- 1.40 0.000% * 0.5281% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 22.01 +/- 0.41 0.000% * 0.4451% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 18.56 +/- 0.93 0.000% * 0.1054% (0.20 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 101.0: * O QE LYS+ 81 - QD LYS+ 81 2.09 +/- 0.02 99.990% * 99.8834% (1.00 3.00 100.96) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 9.83 +/- 0.48 0.010% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 969 (4.10, 3.11, 42.12 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 101.0: * T HA LYS+ 81 - QE LYS+ 81 3.31 +/- 0.55 99.982% * 98.3559% (1.00 3.44 100.96) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.93 +/- 0.99 0.005% * 0.3699% (0.65 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.95 +/- 0.61 0.010% * 0.1001% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 26.09 +/- 0.65 0.001% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 20.81 +/- 1.01 0.002% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 32.97 +/- 0.92 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 27.72 +/- 0.88 0.000% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HB2 SER 82 - HA SER 82 2.71 +/- 0.11 99.233% * 94.1983% (0.95 2.96 33.55) = 99.998% kept HA GLU- 29 - HA GLU- 25 6.42 +/- 0.22 0.600% * 0.1892% (0.28 0.02 0.02) = 0.001% HA ALA 88 - HA SER 82 8.82 +/- 0.12 0.086% * 0.5147% (0.76 0.02 0.02) = 0.000% T HB2 SER 82 - HA GLU- 25 10.86 +/- 0.74 0.028% * 0.2064% (0.31 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.47 +/- 0.21 0.031% * 0.1584% (0.24 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 15.65 +/- 0.15 0.003% * 0.6371% (0.95 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 12.67 +/- 0.40 0.010% * 0.1584% (0.24 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 17.76 +/- 0.44 0.001% * 0.5842% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 19.03 +/- 0.56 0.001% * 0.4891% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.02 +/- 0.22 0.002% * 0.1957% (0.29 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 18.93 +/- 0.34 0.001% * 0.3543% (0.53 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.59 +/- 0.32 0.000% * 0.6040% (0.90 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 18.61 +/- 0.44 0.001% * 0.1667% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.39 +/- 0.56 0.000% * 0.4891% (0.73 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 19.60 +/- 0.45 0.001% * 0.2064% (0.31 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.59 +/- 0.36 0.001% * 0.0897% (0.13 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 24.89 +/- 0.38 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.20 +/- 0.68 0.000% * 0.1148% (0.17 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 29.38 +/- 0.37 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 31.82 +/- 0.59 0.000% * 0.0897% (0.13 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HB3 SER 82 - HA SER 82 2.93 +/- 0.16 99.807% * 93.7438% (1.00 2.00 33.55) = 99.999% kept HA ILE 89 - HA SER 82 10.92 +/- 0.17 0.039% * 0.6439% (0.69 0.02 0.02) = 0.000% T HB3 SER 82 - HA GLU- 25 10.34 +/- 0.66 0.060% * 0.3037% (0.32 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.69 +/- 0.13 0.079% * 0.1719% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 18.84 +/- 0.38 0.001% * 0.6064% (0.65 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.81 +/- 0.47 0.001% * 0.5307% (0.57 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 16.67 +/- 0.30 0.003% * 0.2086% (0.22 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 17.40 +/- 0.58 0.002% * 0.2536% (0.27 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 19.11 +/- 2.79 0.002% * 0.2634% (0.28 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.80 +/- 0.44 0.001% * 0.2086% (0.22 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 24.25 +/- 0.56 0.000% * 0.7830% (0.84 0.02 0.02) = 0.000% T HB2 CYSS 53 - HA SER 82 19.78 +/- 0.87 0.001% * 0.1855% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 24.77 +/- 0.74 0.000% * 0.6439% (0.69 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 27.58 +/- 2.41 0.000% * 0.8132% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 25.27 +/- 0.40 0.000% * 0.2893% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 25.04 +/- 0.85 0.000% * 0.1964% (0.21 0.02 0.02) = 0.000% T HB2 CYSS 53 - HA GLU- 25 23.50 +/- 0.87 0.000% * 0.0601% (0.06 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 27.47 +/- 0.57 0.000% * 0.0937% (0.10 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HA SER 82 - HB2 SER 82 2.71 +/- 0.11 99.909% * 97.6118% (0.95 2.96 33.55) = 100.000% kept T HA GLU- 25 - HB2 SER 82 10.86 +/- 0.74 0.029% * 0.4004% (0.57 0.02 0.02) = 0.000% HA CYSS 53 - HA SER 48 10.48 +/- 0.11 0.031% * 0.0635% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 11.79 +/- 0.21 0.015% * 0.0860% (0.12 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 15.65 +/- 0.15 0.003% * 0.3625% (0.52 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 13.35 +/- 0.31 0.007% * 0.0637% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 16.22 +/- 0.45 0.002% * 0.1360% (0.19 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 19.73 +/- 0.64 0.001% * 0.2478% (0.36 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 19.60 +/- 0.45 0.001% * 0.2199% (0.32 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.59 +/- 0.36 0.001% * 0.1390% (0.20 0.02 0.02) = 0.000% HA CYSS 53 - HB2 SER 82 21.65 +/- 0.44 0.000% * 0.1156% (0.17 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 24.89 +/- 0.38 0.000% * 0.2292% (0.33 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 22.05 +/- 0.69 0.000% * 0.1008% (0.14 0.02 0.02) = 0.000% HA CYSS 53 - HA VAL 70 20.89 +/- 0.30 0.000% * 0.0401% (0.06 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 29.73 +/- 0.69 0.000% * 0.1836% (0.26 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 33.5: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.699% * 92.2399% (0.95 2.38 33.55) = 99.999% kept HB THR 39 - HA VAL 70 4.84 +/- 0.44 0.261% * 0.2253% (0.27 0.02 0.02) = 0.001% T HB3 SER 37 - HA VAL 70 7.81 +/- 0.58 0.014% * 0.1853% (0.23 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 8.34 +/- 0.46 0.009% * 0.2759% (0.34 0.02 0.02) = 0.000% HB2 CYSS 53 - HA SER 48 8.05 +/- 0.30 0.011% * 0.0844% (0.10 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 11.56 +/- 1.76 0.002% * 0.2339% (0.28 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 12.73 +/- 0.21 0.001% * 0.5335% (0.65 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 10.47 +/- 0.20 0.002% * 0.1527% (0.19 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 15.80 +/- 0.43 0.000% * 0.4265% (0.52 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 15.09 +/- 0.26 0.000% * 0.2929% (0.36 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 17.55 +/- 0.70 0.000% * 0.4397% (0.54 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 20.17 +/- 0.52 0.000% * 0.5024% (0.61 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 15.05 +/- 0.52 0.000% * 0.0832% (0.10 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 23.56 +/- 0.64 0.000% * 0.6487% (0.79 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 23.83 +/- 1.07 0.000% * 0.5335% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 20.20 +/- 0.30 0.000% * 0.1853% (0.23 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 21.47 +/- 0.37 0.000% * 0.2414% (0.29 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 26.52 +/- 2.57 0.000% * 0.6737% (0.82 0.02 0.02) = 0.000% HB2 CYSS 53 - HB2 SER 82 20.67 +/- 0.81 0.000% * 0.1537% (0.19 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 25.07 +/- 1.53 0.000% * 0.3699% (0.45 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 24.01 +/- 0.75 0.000% * 0.2697% (0.33 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 22.43 +/- 0.30 0.000% * 0.1316% (0.16 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.60 +/- 0.42 0.000% * 0.3562% (0.43 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 26.34 +/- 0.52 0.000% * 0.2397% (0.29 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 25.16 +/- 0.71 0.000% * 0.1745% (0.21 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.13 +/- 0.62 0.000% * 0.2929% (0.36 0.02 0.02) = 0.000% HB2 CYSS 53 - HA VAL 70 21.89 +/- 0.40 0.000% * 0.0534% (0.07 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HA SER 82 - HB3 SER 82 2.93 +/- 0.16 99.938% * 98.5853% (1.00 2.00 33.55) = 100.000% kept T HA GLU- 25 - HB3 SER 82 10.34 +/- 0.66 0.060% * 0.5980% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 19.14 +/- 0.56 0.001% * 0.3700% (0.38 0.02 0.02) = 0.000% T HA CYSS 53 - HB3 SER 82 21.33 +/- 0.37 0.001% * 0.1727% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 29.24 +/- 0.76 0.000% * 0.2741% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 33.5: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.998% * 94.7098% (0.95 2.38 33.55) = 100.000% kept HA ALA 88 - HB3 SER 82 11.00 +/- 0.27 0.002% * 0.6443% (0.76 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 15.52 +/- 0.70 0.000% * 0.7313% (0.87 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 15.80 +/- 0.43 0.000% * 0.7975% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 17.29 +/- 0.84 0.000% * 0.6122% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 20.61 +/- 0.58 0.000% * 0.7561% (0.90 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 20.56 +/- 0.80 0.000% * 0.6122% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.07 +/- 0.43 0.000% * 0.4435% (0.53 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 24.01 +/- 0.75 0.000% * 0.3466% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 30.21 +/- 0.51 0.000% * 0.3466% (0.41 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.8: * O T HB VAL 83 - HA VAL 83 2.94 +/- 0.17 99.974% * 97.0068% (0.90 3.97 87.75) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 13.01 +/- 0.62 0.015% * 0.4166% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 16.99 +/- 1.10 0.003% * 0.2046% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 19.90 +/- 0.62 0.001% * 0.4166% (0.76 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.90 +/- 0.73 0.003% * 0.1079% (0.20 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 19.84 +/- 0.59 0.001% * 0.2444% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 17.76 +/- 0.30 0.002% * 0.1214% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 24.30 +/- 0.60 0.000% * 0.5261% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 24.93 +/- 0.61 0.000% * 0.5157% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 22.71 +/- 1.03 0.001% * 0.2241% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 30.54 +/- 0.49 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 31.88 +/- 0.73 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.60, 3.81, 65.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 87.8: * O T QG1 VAL 83 - HA VAL 83 2.45 +/- 0.30 99.146% * 98.0865% (0.87 4.26 87.75) = 99.997% kept QD2 LEU 80 - HA VAL 83 5.87 +/- 0.32 0.703% * 0.4254% (0.80 0.02 0.02) = 0.003% QG2 ILE 89 - HA VAL 83 7.92 +/- 0.13 0.114% * 0.1325% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.64 +/- 0.58 0.034% * 0.2184% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 17.48 +/- 0.60 0.001% * 0.5127% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 16.88 +/- 0.33 0.001% * 0.2184% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 20.84 +/- 0.34 0.000% * 0.4060% (0.76 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 986 (0.08, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 87.8: * O T QG2 VAL 83 - HA VAL 83 2.43 +/- 0.20 99.801% * 99.2752% (1.00 4.45 87.75) = 99.999% kept QD1 ILE 89 - HA VAL 83 7.69 +/- 0.14 0.115% * 0.4005% (0.90 0.02 0.02) = 0.000% QD2 LEU 31 - HA VAL 83 8.25 +/- 0.37 0.084% * 0.3243% (0.73 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.8: * O T HA VAL 83 - HB VAL 83 2.94 +/- 0.17 99.994% * 98.6893% (0.90 3.97 87.75) = 100.000% kept HB2 CYSS 53 - HB VAL 83 17.18 +/- 1.04 0.003% * 0.2230% (0.40 0.02 0.02) = 0.000% T HA GLU- 100 - HB VAL 83 19.26 +/- 0.73 0.001% * 0.4963% (0.89 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 23.52 +/- 0.80 0.000% * 0.4930% (0.89 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 19.36 +/- 0.57 0.001% * 0.0984% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 988 (1.66, 1.66, 32.03 ppm): 1 diagonal assignment: * HB VAL 83 - HB VAL 83 (0.80) kept Peak 989 (0.60, 1.66, 32.03 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 4.31, residual support = 87.7: * O T QG1 VAL 83 - HB VAL 83 2.14 +/- 0.01 94.556% * 98.1094% (0.78 4.31 87.75) = 99.976% kept QD2 LEU 80 - HB VAL 83 3.59 +/- 0.43 5.359% * 0.4203% (0.72 0.02 0.02) = 0.024% QG2 ILE 89 - HB VAL 83 7.38 +/- 0.41 0.058% * 0.1309% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 8.54 +/- 0.62 0.026% * 0.2158% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 17.49 +/- 0.60 0.000% * 0.5066% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 15.87 +/- 0.51 0.001% * 0.2158% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 19.92 +/- 0.51 0.000% * 0.4012% (0.69 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.51, residual support = 87.8: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.903% * 99.2847% (0.90 4.51 87.75) = 100.000% kept QD1 ILE 89 - HB VAL 83 7.56 +/- 0.27 0.052% * 0.3953% (0.80 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 7.91 +/- 0.55 0.045% * 0.3201% (0.65 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 87.8: * O T HA VAL 83 - QG1 VAL 83 2.45 +/- 0.30 99.993% * 98.7770% (0.87 4.26 87.75) = 100.000% kept HA GLU- 100 - QG1 VAL 83 15.68 +/- 0.48 0.002% * 0.4631% (0.87 0.02 0.02) = 0.000% HB2 CYSS 53 - QG1 VAL 83 15.64 +/- 1.08 0.003% * 0.2081% (0.39 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 20.78 +/- 0.96 0.000% * 0.4600% (0.86 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.66 +/- 0.43 0.002% * 0.0918% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.66, 0.60, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 4.31, residual support = 87.8: * O T HB VAL 83 - QG1 VAL 83 2.14 +/- 0.01 99.981% * 97.2371% (0.78 4.31 87.75) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 9.84 +/- 0.91 0.013% * 0.3846% (0.66 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 12.72 +/- 0.66 0.002% * 0.0996% (0.17 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 16.34 +/- 0.48 0.001% * 0.3846% (0.66 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 15.13 +/- 0.91 0.001% * 0.1889% (0.33 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 16.05 +/- 0.83 0.001% * 0.2256% (0.39 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 14.69 +/- 1.04 0.001% * 0.1120% (0.19 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 19.79 +/- 0.75 0.000% * 0.4760% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 20.65 +/- 0.94 0.000% * 0.4856% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 19.95 +/- 1.25 0.000% * 0.2069% (0.36 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 25.65 +/- 0.85 0.000% * 0.0996% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 26.70 +/- 0.91 0.000% * 0.0996% (0.17 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.82, residual support = 87.8: * O T QG2 VAL 83 - QG1 VAL 83 2.09 +/- 0.03 99.754% * 99.3308% (0.87 4.82 87.75) = 99.999% kept QD2 LEU 31 - QG1 VAL 83 6.31 +/- 0.39 0.141% * 0.2994% (0.63 0.02 0.02) = 0.000% T QD1 ILE 89 - QG1 VAL 83 7.20 +/- 0.88 0.105% * 0.3698% (0.78 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 20.84 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 87.8: * O T HA VAL 83 - QG2 VAL 83 2.43 +/- 0.20 99.991% * 98.8285% (1.00 4.45 87.75) = 100.000% kept HA GLU- 100 - QG2 VAL 83 14.21 +/- 0.58 0.003% * 0.4436% (1.00 0.02 0.02) = 0.000% HB2 CYSS 53 - QG2 VAL 83 14.70 +/- 0.97 0.003% * 0.1993% (0.45 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 14.39 +/- 0.53 0.002% * 0.0880% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 19.42 +/- 0.69 0.000% * 0.4406% (0.99 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 20.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.51, residual support = 87.8: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.968% * 97.3541% (0.90 4.51 87.75) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 8.79 +/- 0.73 0.024% * 0.3683% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 13.57 +/- 0.86 0.002% * 0.1809% (0.38 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.14 +/- 0.51 0.003% * 0.0954% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 15.28 +/- 0.53 0.001% * 0.3683% (0.76 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 15.04 +/- 0.68 0.001% * 0.2161% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 13.44 +/- 0.56 0.002% * 0.1073% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 18.59 +/- 0.60 0.000% * 0.4651% (0.97 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 18.65 +/- 0.65 0.000% * 0.4559% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.28 +/- 0.93 0.000% * 0.1981% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 23.65 +/- 0.53 0.000% * 0.0954% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 24.72 +/- 0.72 0.000% * 0.0954% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.82, residual support = 87.7: * O T QG1 VAL 83 - QG2 VAL 83 2.09 +/- 0.03 93.138% * 98.3056% (0.87 4.82 87.75) = 99.973% kept QD2 LEU 80 - QG2 VAL 83 3.52 +/- 0.53 6.478% * 0.3767% (0.80 0.02 0.02) = 0.027% QD1 LEU 73 - QG2 VAL 83 6.02 +/- 0.52 0.188% * 0.1934% (0.41 0.02 0.02) = 0.000% T QG2 ILE 89 - QG2 VAL 83 5.91 +/- 0.37 0.192% * 0.1173% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 13.16 +/- 0.57 0.002% * 0.4540% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 12.41 +/- 0.41 0.002% * 0.1934% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 15.96 +/- 0.45 0.000% * 0.3595% (0.76 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 998 (0.08, 0.08, 20.84 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.65, residual support = 17.2: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.570% * 93.8176% (0.93 2.65 17.16) = 99.998% kept HB3 LEU 80 - HA ALA 84 5.40 +/- 0.42 0.403% * 0.5320% (0.70 0.02 0.02) = 0.002% HB3 PRO 93 - HA ALA 84 11.06 +/- 0.25 0.005% * 0.6930% (0.91 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 11.26 +/- 0.47 0.005% * 0.7310% (0.96 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.23 +/- 0.20 0.005% * 0.6763% (0.89 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 10.56 +/- 0.40 0.007% * 0.1631% (0.21 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 12.66 +/- 0.31 0.002% * 0.4148% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 12.95 +/- 0.84 0.002% * 0.3012% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 16.18 +/- 0.70 0.001% * 0.3566% (0.47 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 18.04 +/- 0.51 0.000% * 0.6119% (0.81 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 14.23 +/- 0.24 0.001% * 0.1283% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 18.91 +/- 0.94 0.000% * 0.1827% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 19.60 +/- 0.20 0.000% * 0.1827% (0.24 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 25.71 +/- 0.70 0.000% * 0.7261% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.70 +/- 0.39 0.000% * 0.2261% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 21.69 +/- 0.57 0.000% * 0.1283% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 23.10 +/- 0.88 0.000% * 0.1283% (0.17 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1001 (3.68, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 2.65, residual support = 17.2: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.989% * 97.1100% (0.93 2.65 17.16) = 100.000% kept HA2 GLY 109 - QB ALA 84 10.23 +/- 0.43 0.008% * 0.6334% (0.81 0.02 0.02) = 0.000% HB2 TRP 49 - QB ALA 84 12.16 +/- 0.12 0.003% * 0.7566% (0.96 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 17.73 +/- 0.35 0.000% * 0.7566% (0.96 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 18.92 +/- 0.30 0.000% * 0.7433% (0.95 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.0: * O T QB SER 85 - HA SER 85 2.45 +/- 0.09 88.638% * 94.1228% (1.00 1.93 16.03) = 99.963% kept HA ALA 88 - HA SER 85 3.48 +/- 0.17 11.327% * 0.2708% (0.28 0.02 0.02) = 0.037% HB THR 94 - HA SER 85 9.44 +/- 0.25 0.028% * 0.4740% (0.49 0.02 0.02) = 0.000% T QB SER 48 - HA SER 85 13.22 +/- 0.29 0.004% * 0.5907% (0.61 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 16.14 +/- 0.29 0.001% * 0.4740% (0.49 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 15.52 +/- 0.22 0.001% * 0.1318% (0.14 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 19.59 +/- 0.26 0.000% * 0.3322% (0.34 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.09 +/- 0.46 0.000% * 0.3006% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 27.33 +/- 0.30 0.000% * 0.9652% (0.99 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 20.64 +/- 0.59 0.000% * 0.1503% (0.15 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 28.27 +/- 0.23 0.000% * 0.9738% (1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 28.50 +/- 0.55 0.000% * 0.8134% (0.84 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 26.12 +/- 0.63 0.000% * 0.4004% (0.41 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.0: * O T HA SER 85 - QB SER 85 2.45 +/- 0.09 93.814% * 90.4081% (1.00 1.93 16.03) = 99.974% kept HA ASP- 86 - QB SER 85 3.98 +/- 0.13 5.465% * 0.3511% (0.38 0.02 13.32) = 0.023% HB THR 77 - QB SER 85 6.98 +/- 0.35 0.183% * 0.9354% (1.00 0.02 0.02) = 0.002% HA GLU- 79 - QB SER 48 6.50 +/- 0.31 0.287% * 0.1567% (0.17 0.02 0.02) = 0.001% HB THR 77 - QB SER 48 7.33 +/- 0.29 0.138% * 0.2281% (0.24 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 9.44 +/- 0.34 0.030% * 0.6425% (0.69 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.48 +/- 0.21 0.056% * 0.1110% (0.12 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.31 +/- 0.24 0.004% * 0.9271% (0.99 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 16.41 +/- 0.31 0.001% * 0.9169% (0.98 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 13.22 +/- 0.29 0.004% * 0.2281% (0.24 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.31 +/- 0.11 0.004% * 0.2261% (0.24 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.53 +/- 0.52 0.003% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.99 +/- 0.39 0.003% * 0.1431% (0.15 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 17.53 +/- 0.40 0.001% * 0.4553% (0.49 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 14.44 +/- 0.38 0.002% * 0.0508% (0.05 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 16.64 +/- 0.28 0.001% * 0.0856% (0.09 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 22.82 +/- 0.26 0.000% * 0.5674% (0.61 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.68 +/- 0.32 0.002% * 0.0321% (0.03 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 20.49 +/- 0.58 0.000% * 0.2083% (0.22 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 19.79 +/- 0.53 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 20.64 +/- 0.59 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 23.02 +/- 0.20 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.92 +/- 0.63 0.000% * 0.0875% (0.09 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.61 +/- 0.49 0.000% * 0.0703% (0.08 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 26.56 +/- 0.76 0.000% * 0.2887% (0.31 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 32.81 +/- 2.11 0.000% * 0.9169% (0.98 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 30.90 +/- 1.86 0.000% * 0.3846% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 22.15 +/- 0.55 0.000% * 0.0542% (0.06 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 26.78 +/- 0.24 0.000% * 0.1383% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 24.22 +/- 0.81 0.000% * 0.0704% (0.08 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.94 +/- 0.41 0.000% * 0.0991% (0.11 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 30.87 +/- 2.01 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 28.87 +/- 1.57 0.000% * 0.0938% (0.10 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 25.92 +/- 0.54 0.000% * 0.0445% (0.05 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.22 +/- 2.02 0.000% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 30.33 +/- 1.17 0.000% * 0.0593% (0.06 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1006 (3.96, 3.96, 63.04 ppm): 3 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.15) kept QB SER 117 - QB SER 117 (0.02) kept Peak 1007 (4.30, 4.30, 57.50 ppm): 1 diagonal assignment: * HA ASP- 86 - HA ASP- 86 (1.00) kept Peak 1008 (2.94, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 41.0: * O T HB2 ASP- 86 - HA ASP- 86 3.05 +/- 0.01 99.982% * 97.9945% (1.00 3.37 40.96) = 100.000% kept HB2 ASN 28 - HA ASP- 86 14.60 +/- 0.46 0.008% * 0.4663% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 17.21 +/- 0.51 0.003% * 0.4864% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 19.74 +/- 0.98 0.001% * 0.4000% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 15.95 +/- 0.23 0.005% * 0.1152% (0.20 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 27.47 +/- 0.88 0.000% * 0.5376% (0.92 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HB3 ASP- 86 - HA ASP- 86 2.54 +/- 0.07 99.978% * 96.7367% (1.00 2.00 40.96) = 100.000% kept HB3 PHE 45 - HA ASP- 86 11.80 +/- 0.21 0.010% * 0.4709% (0.49 0.02 0.02) = 0.000% HG3 MET 96 - HA ASP- 86 12.03 +/- 0.61 0.010% * 0.3300% (0.34 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 19.49 +/- 0.35 0.001% * 0.9336% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 16.96 +/- 0.27 0.001% * 0.1493% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 23.33 +/- 0.69 0.000% * 0.4709% (0.49 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 28.26 +/- 0.51 0.000% * 0.7393% (0.76 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 22.45 +/- 0.49 0.000% * 0.1694% (0.18 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 41.0: * O T HA ASP- 86 - HB2 ASP- 86 3.05 +/- 0.01 97.888% * 97.2948% (1.00 3.37 40.96) = 99.995% kept HA SER 85 - HB2 ASP- 86 5.82 +/- 0.10 2.027% * 0.2170% (0.38 0.02 13.32) = 0.005% HB THR 77 - HB2 ASP- 86 10.50 +/- 0.26 0.060% * 0.2170% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 13.32 +/- 0.29 0.014% * 0.2592% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 14.43 +/- 0.51 0.009% * 0.1608% (0.28 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 18.63 +/- 0.51 0.002% * 0.4198% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 26.22 +/- 0.83 0.000% * 0.5731% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 30.81 +/- 2.31 0.000% * 0.5769% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 32.87 +/- 2.59 0.000% * 0.2814% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1011 (2.94, 2.94, 40.49 ppm): 1 diagonal assignment: * HB2 ASP- 86 - HB2 ASP- 86 (1.00) kept Peak 1012 (2.44, 2.94, 40.49 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.996% * 97.5921% (1.00 2.73 40.96) = 100.000% kept HB3 PHE 45 - HB2 ASP- 86 10.55 +/- 0.22 0.002% * 0.3474% (0.49 0.02 0.02) = 0.000% HG3 MET 96 - HB2 ASP- 86 11.00 +/- 0.73 0.002% * 0.2435% (0.34 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 16.55 +/- 0.32 0.000% * 0.6889% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 16.34 +/- 0.30 0.000% * 0.1101% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 22.81 +/- 0.61 0.000% * 0.3474% (0.49 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 20.03 +/- 0.54 0.000% * 0.1250% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 26.68 +/- 0.58 0.000% * 0.5455% (0.76 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HA ASP- 86 - HB3 ASP- 86 2.54 +/- 0.07 99.357% * 95.5303% (1.00 2.00 40.96) = 99.998% kept HA SER 85 - HB3 ASP- 86 5.98 +/- 0.36 0.624% * 0.3585% (0.38 0.02 13.32) = 0.002% HB THR 77 - HB3 ASP- 86 11.23 +/- 0.48 0.014% * 0.3585% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 14.73 +/- 0.42 0.003% * 0.4283% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 15.50 +/- 0.95 0.002% * 0.2656% (0.28 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 19.69 +/- 0.96 0.001% * 0.6937% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 27.50 +/- 0.88 0.000% * 0.9468% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 32.01 +/- 2.44 0.000% * 0.9532% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 34.06 +/- 2.75 0.000% * 0.4650% (0.49 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.999% * 97.5430% (1.00 2.73 40.96) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 12.38 +/- 0.51 0.001% * 0.5713% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 15.73 +/- 0.68 0.000% * 0.5959% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 18.18 +/- 1.15 0.000% * 0.4901% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.49 +/- 0.62 0.000% * 0.1412% (0.20 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 26.78 +/- 1.05 0.000% * 0.6586% (0.92 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.7: * O T HB2 TRP 87 - HA TRP 87 2.58 +/- 0.02 99.999% * 99.5425% (1.00 4.31 65.66) = 100.000% kept HB2 PHE 60 - HA TRP 87 19.20 +/- 0.60 0.001% * 0.4575% (0.99 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HB3 TRP 87 - HA TRP 87 3.01 +/- 0.01 99.996% * 99.3295% (1.00 4.26 65.66) = 100.000% kept HG2 GLU- 25 - HA TRP 87 16.99 +/- 0.62 0.003% * 0.2088% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 24.47 +/- 0.58 0.000% * 0.4617% (0.99 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.7: * O T HA TRP 87 - HB2 TRP 87 2.58 +/- 0.02 99.996% * 99.4497% (1.00 4.31 65.66) = 100.000% kept HA LEU 104 - HB2 TRP 87 14.09 +/- 0.34 0.004% * 0.1896% (0.41 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 20.41 +/- 0.28 0.000% * 0.2983% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 24.57 +/- 0.74 0.000% * 0.0624% (0.14 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.2797% (1.00 3.97 65.66) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 17.11 +/- 0.57 0.000% * 0.2243% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 22.34 +/- 0.51 0.000% * 0.4959% (0.99 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HA TRP 87 - HB3 TRP 87 3.01 +/- 0.01 99.994% * 99.4435% (1.00 4.26 65.66) = 100.000% kept HA LEU 104 - HB3 TRP 87 15.78 +/- 0.33 0.005% * 0.1917% (0.41 0.02 0.02) = 0.000% T HA PHE 59 - HB3 TRP 87 21.16 +/- 0.28 0.001% * 0.3017% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 24.71 +/- 0.74 0.000% * 0.0631% (0.14 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.5029% (1.00 3.97 65.66) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 17.05 +/- 0.55 0.000% * 0.4971% (0.99 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.18, residual support = 11.4: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.00 99.961% * 96.7910% (1.00 2.18 11.42) = 100.000% kept QG2 THR 77 - HA ALA 88 8.07 +/- 0.37 0.033% * 0.7117% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.46 +/- 0.43 0.004% * 0.2216% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 15.29 +/- 0.77 0.001% * 0.3985% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 16.72 +/- 0.37 0.000% * 0.3336% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 21.31 +/- 0.30 0.000% * 0.6454% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 24.06 +/- 0.61 0.000% * 0.7424% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 21.32 +/- 0.37 0.000% * 0.1557% (0.18 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.18, residual support = 11.4: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.00 99.801% * 95.1495% (1.00 2.18 11.42) = 99.999% kept QB SER 85 - QB ALA 88 6.01 +/- 0.21 0.191% * 0.2429% (0.28 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.69 +/- 0.43 0.006% * 0.4947% (0.57 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 15.07 +/- 0.25 0.001% * 0.8066% (0.92 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 16.29 +/- 0.21 0.000% * 0.8066% (0.92 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 16.74 +/- 0.45 0.000% * 0.8719% (1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 17.79 +/- 0.20 0.000% * 0.4253% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 17.83 +/- 0.28 0.000% * 0.3917% (0.45 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 19.41 +/- 0.32 0.000% * 0.2697% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 22.33 +/- 0.25 0.000% * 0.2981% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 23.45 +/- 0.25 0.000% * 0.2429% (0.28 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1028 (1.31, 1.31, 16.77 ppm): 1 diagonal assignment: * QB ALA 88 - QB ALA 88 (1.00) kept Peak 1029 (3.87, 3.87, 59.74 ppm): 1 diagonal assignment: * HA ILE 89 - HA ILE 89 (1.00) kept Peak 1030 (1.74, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 211.1: * O T HB ILE 89 - HA ILE 89 3.02 +/- 0.00 99.708% * 99.4496% (0.80 5.44 211.11) = 100.000% kept T HB VAL 43 - HA ILE 89 8.41 +/- 0.50 0.225% * 0.1017% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 10.80 +/- 0.70 0.053% * 0.0800% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 14.15 +/- 0.31 0.009% * 0.1269% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 17.83 +/- 0.31 0.002% * 0.1714% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 17.54 +/- 0.30 0.003% * 0.0705% (0.15 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 211.1: * O T QG2 ILE 89 - HA ILE 89 2.28 +/- 0.05 99.971% * 99.7771% (1.00 6.09 211.11) = 100.000% kept QG1 VAL 83 - HA ILE 89 9.47 +/- 0.86 0.028% * 0.1724% (0.53 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 15.29 +/- 0.53 0.001% * 0.0506% (0.15 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.48, residual support = 211.1: * O T HG12 ILE 89 - HA ILE 89 2.82 +/- 0.07 99.970% * 98.8197% (1.00 5.48 211.11) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 12.31 +/- 0.63 0.015% * 0.3577% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 13.19 +/- 0.24 0.010% * 0.1618% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 18.16 +/- 1.30 0.002% * 0.1114% (0.31 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 19.59 +/- 0.33 0.001% * 0.1484% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.29 +/- 0.77 0.001% * 0.1757% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 19.47 +/- 0.69 0.001% * 0.1354% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 19.51 +/- 0.36 0.001% * 0.0900% (0.25 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 211.1: * O T HA ILE 89 - HB ILE 89 3.02 +/- 0.00 99.589% * 97.8394% (0.80 5.44 211.11) = 100.000% kept HB3 SER 82 - HB ILE 89 10.03 +/- 0.31 0.075% * 0.2471% (0.55 0.02 0.02) = 0.000% T HA ILE 89 - HB VAL 43 8.41 +/- 0.50 0.225% * 0.0785% (0.17 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 13.16 +/- 0.51 0.015% * 0.0758% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 13.07 +/- 0.45 0.015% * 0.0712% (0.16 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.93 +/- 0.46 0.017% * 0.0629% (0.14 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 16.83 +/- 0.37 0.003% * 0.2880% (0.64 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 13.99 +/- 0.55 0.010% * 0.0540% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.07 +/- 0.75 0.007% * 0.0785% (0.17 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 11.67 +/- 0.61 0.032% * 0.0121% (0.03 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 20.55 +/- 0.47 0.001% * 0.3471% (0.77 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 22.07 +/- 0.62 0.001% * 0.3597% (0.80 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 17.32 +/- 0.31 0.003% * 0.0555% (0.12 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 19.08 +/- 1.85 0.002% * 0.0743% (0.17 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 24.93 +/- 1.92 0.000% * 0.3403% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 16.32 +/- 0.83 0.004% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.56, residual support = 211.1: * O T QG2 ILE 89 - HB ILE 89 2.11 +/- 0.02 99.591% * 99.6244% (0.80 5.56 211.11) = 100.000% kept QG1 VAL 83 - HB ILE 89 7.25 +/- 0.92 0.120% * 0.1887% (0.42 0.02 0.02) = 0.000% T QG2 ILE 89 - HB VAL 43 5.81 +/- 0.42 0.250% * 0.0783% (0.17 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 8.52 +/- 0.81 0.031% * 0.0412% (0.09 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.38 +/- 0.60 0.008% * 0.0121% (0.03 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 15.93 +/- 0.55 0.001% * 0.0553% (0.12 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.11, residual support = 211.1: * O T HG12 ILE 89 - HB ILE 89 2.66 +/- 0.05 99.418% * 98.3820% (0.80 5.11 211.11) = 100.000% kept T HG12 ILE 89 - HB VAL 43 6.66 +/- 0.42 0.426% * 0.0841% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 11.35 +/- 0.28 0.017% * 0.1726% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 8.98 +/- 0.56 0.073% * 0.0377% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 14.21 +/- 0.57 0.004% * 0.3815% (0.79 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 11.11 +/- 0.60 0.020% * 0.0316% (0.07 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 12.01 +/- 0.96 0.014% * 0.0409% (0.09 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 11.89 +/- 0.43 0.013% * 0.0210% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.09 +/- 0.58 0.007% * 0.0346% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 15.70 +/- 0.57 0.002% * 0.0833% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 18.97 +/- 0.96 0.001% * 0.1874% (0.39 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 18.33 +/- 0.73 0.001% * 0.1445% (0.30 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 17.82 +/- 0.32 0.001% * 0.0960% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 19.91 +/- 0.43 0.001% * 0.1583% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 19.49 +/- 1.28 0.001% * 0.1188% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 18.91 +/- 1.01 0.001% * 0.0259% (0.05 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 211.1: * O T HA ILE 89 - QG2 ILE 89 2.28 +/- 0.05 99.959% * 98.4640% (1.00 6.09 211.11) = 100.000% kept HB3 SER 82 - QG2 ILE 89 10.14 +/- 0.27 0.013% * 0.2221% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 9.45 +/- 0.40 0.021% * 0.0640% (0.20 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 12.25 +/- 0.31 0.004% * 0.2589% (0.80 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 16.86 +/- 0.39 0.001% * 0.3120% (0.97 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 18.37 +/- 0.53 0.000% * 0.3233% (1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 14.64 +/- 0.26 0.001% * 0.0499% (0.15 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 20.32 +/- 1.46 0.000% * 0.3058% (0.95 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.74, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.56, residual support = 211.1: * O T HB ILE 89 - QG2 ILE 89 2.11 +/- 0.02 99.705% * 99.4611% (0.80 5.56 211.11) = 100.000% kept T HB VAL 43 - QG2 ILE 89 5.81 +/- 0.42 0.250% * 0.0995% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 8.11 +/- 0.59 0.037% * 0.0783% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 10.48 +/- 0.25 0.007% * 0.1243% (0.28 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 14.72 +/- 0.30 0.001% * 0.1678% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 14.54 +/- 0.32 0.001% * 0.0690% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.63, 0.63, 17.89 ppm): 1 diagonal assignment: * QG2 ILE 89 - QG2 ILE 89 (1.00) kept Peak 1040 (1.22, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 211.1: * O T HG12 ILE 89 - QG2 ILE 89 3.18 +/- 0.04 99.582% * 98.8487% (1.00 5.62 211.11) = 99.999% kept HG2 LYS+ 74 - QG2 ILE 89 8.59 +/- 0.19 0.259% * 0.1578% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 9.95 +/- 0.47 0.110% * 0.3489% (0.99 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 14.21 +/- 1.06 0.014% * 0.1086% (0.31 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.44 +/- 0.78 0.008% * 0.1713% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 14.85 +/- 0.62 0.010% * 0.1321% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 14.35 +/- 0.28 0.012% * 0.0878% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 16.23 +/- 0.41 0.006% * 0.1447% (0.41 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.48, residual support = 211.1: * O T HA ILE 89 - HG12 ILE 89 2.82 +/- 0.07 99.534% * 97.4787% (1.00 5.48 211.11) = 99.999% kept T HB THR 39 - HG3 LYS+ 99 8.02 +/- 1.21 0.342% * 0.1393% (0.39 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 9.81 +/- 0.94 0.070% * 0.1444% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - HG12 ILE 89 10.98 +/- 0.41 0.030% * 0.2445% (0.69 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 15.90 +/- 0.39 0.003% * 0.2850% (0.80 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 15.85 +/- 0.57 0.003% * 0.1156% (0.32 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 19.19 +/- 0.46 0.001% * 0.3435% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.06 +/- 0.45 0.004% * 0.0704% (0.20 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 18.14 +/- 2.29 0.002% * 0.1366% (0.38 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 20.72 +/- 0.61 0.001% * 0.3560% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 14.38 +/- 1.07 0.006% * 0.0223% (0.06 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 19.59 +/- 0.33 0.001% * 0.1444% (0.41 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 16.77 +/- 0.32 0.002% * 0.0549% (0.15 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 24.66 +/- 2.00 0.000% * 0.3367% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 24.42 +/- 1.04 0.000% * 0.0992% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 28.25 +/- 0.98 0.000% * 0.0286% (0.08 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.648, support = 5.31, residual support = 203.1: * O T HB ILE 89 - HG12 ILE 89 2.66 +/- 0.05 31.421% * 76.2761% (0.80 5.11 211.11) = 78.183% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.49 +/- 0.18 49.165% * 7.5132% (0.06 6.44 174.50) = 12.050% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.95 +/- 0.22 19.268% * 15.5382% (0.15 5.48 174.50) = 9.767% kept T HB VAL 43 - HG12 ILE 89 6.66 +/- 0.42 0.134% * 0.0830% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.94 +/- 0.53 0.007% * 0.0653% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 15.11 +/- 0.29 0.001% * 0.1036% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.14 +/- 0.28 0.001% * 0.1399% (0.38 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.09 +/- 0.58 0.002% * 0.0337% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 15.91 +/- 0.30 0.001% * 0.0575% (0.15 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 19.91 +/- 0.43 0.000% * 0.1210% (0.32 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 19.58 +/- 0.67 0.000% * 0.0420% (0.11 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.56 +/- 0.65 0.000% * 0.0265% (0.07 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 211.1: * O T QG2 ILE 89 - HG12 ILE 89 3.18 +/- 0.04 57.131% * 99.5173% (1.00 5.62 211.11) = 99.982% kept QD1 LEU 104 - HG3 LYS+ 99 3.38 +/- 0.51 42.423% * 0.0222% (0.06 0.02 18.57) = 0.017% QG1 VAL 83 - HG12 ILE 89 7.61 +/- 0.81 0.433% * 0.1865% (0.53 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 16.23 +/- 0.41 0.003% * 0.1437% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 14.25 +/- 0.54 0.007% * 0.0547% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 16.96 +/- 0.64 0.003% * 0.0756% (0.21 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.97, residual support = 87.2: * O T HB2 GLN 90 - HA GLN 90 2.69 +/- 0.23 99.991% * 97.7370% (0.78 3.97 87.19) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 13.11 +/- 0.32 0.008% * 0.5823% (0.93 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 23.51 +/- 0.45 0.000% * 0.5823% (0.93 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 25.18 +/- 0.31 0.000% * 0.6033% (0.96 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 23.39 +/- 0.52 0.000% * 0.3733% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 27.73 +/- 0.64 0.000% * 0.1218% (0.19 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1047 (1.87, 4.46, 56.09 ppm): 13 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 87.2: * O T HB3 GLN 90 - HA GLN 90 2.92 +/- 0.09 99.018% * 95.3104% (0.82 3.97 87.19) = 99.996% kept HB2 MET 92 - HA GLN 90 6.85 +/- 0.20 0.614% * 0.2800% (0.48 0.02 0.02) = 0.002% QB LYS+ 81 - HA GLN 90 7.72 +/- 0.50 0.325% * 0.5158% (0.88 0.02 0.02) = 0.002% QB LYS+ 106 - HA GLN 90 11.46 +/- 0.41 0.029% * 0.5310% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 15.53 +/- 0.28 0.005% * 0.5441% (0.93 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 16.46 +/- 0.45 0.003% * 0.3256% (0.55 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 17.57 +/- 0.38 0.002% * 0.3721% (0.63 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 18.35 +/- 0.32 0.002% * 0.3489% (0.59 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 19.08 +/- 0.32 0.001% * 0.3721% (0.63 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 22.07 +/- 0.37 0.001% * 0.4396% (0.75 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 23.49 +/- 0.33 0.000% * 0.1775% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 28.06 +/- 0.66 0.000% * 0.4804% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 29.92 +/- 0.49 0.000% * 0.3026% (0.52 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1048 (2.27, 4.46, 56.09 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 3.12, residual support = 87.2: * O T QG GLN 90 - HA GLN 90 2.36 +/- 0.30 99.089% * 96.1830% (0.88 3.12 87.19) = 99.999% kept HG3 MET 92 - HA GLN 90 5.32 +/- 0.32 0.907% * 0.1062% (0.15 0.02 0.02) = 0.001% HB2 ASP- 44 - HA GLN 90 13.98 +/- 0.46 0.003% * 0.6823% (0.97 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 18.50 +/- 0.33 0.001% * 0.6512% (0.93 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 21.47 +/- 0.46 0.000% * 0.3897% (0.55 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 24.82 +/- 1.12 0.000% * 0.6868% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 26.06 +/- 1.21 0.000% * 0.6747% (0.96 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 22.26 +/- 0.39 0.000% * 0.1533% (0.22 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 33.43 +/- 2.23 0.000% * 0.4728% (0.67 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.97, residual support = 87.2: * O T HA GLN 90 - HB2 GLN 90 2.69 +/- 0.23 99.962% * 97.4365% (0.78 3.97 87.19) = 100.000% kept HA ALA 110 - HB2 GLN 90 13.16 +/- 0.61 0.009% * 0.4627% (0.74 0.02 0.02) = 0.000% T HA GLN 90 - HB3 GLU- 79 13.11 +/- 0.32 0.008% * 0.3556% (0.57 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 12.33 +/- 0.64 0.014% * 0.0773% (0.12 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.02 +/- 0.66 0.001% * 0.4968% (0.79 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 17.96 +/- 0.28 0.001% * 0.3349% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 17.55 +/- 0.52 0.001% * 0.2440% (0.39 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 17.52 +/- 0.60 0.002% * 0.1766% (0.28 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.21 +/- 0.51 0.000% * 0.3596% (0.57 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.75 +/- 0.38 0.001% * 0.0560% (0.09 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 4.0, residual support = 87.2: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.956% * 91.9278% (0.67 4.00 87.19) = 100.000% kept QB LYS+ 81 - HB3 GLU- 79 6.94 +/- 0.32 0.027% * 0.3574% (0.52 0.02 1.50) = 0.000% HB2 MET 92 - HB2 GLN 90 8.46 +/- 0.44 0.008% * 0.2680% (0.39 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 90 9.63 +/- 0.75 0.004% * 0.4939% (0.72 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 11.01 +/- 0.59 0.002% * 0.5083% (0.74 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 11.36 +/- 0.30 0.001% * 0.1940% (0.28 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 14.00 +/- 0.84 0.000% * 0.2578% (0.37 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 16.16 +/- 0.55 0.000% * 0.5209% (0.76 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 15.88 +/- 0.38 0.000% * 0.3329% (0.48 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 16.29 +/- 0.72 0.000% * 0.3118% (0.45 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 17.66 +/- 0.77 0.000% * 0.3562% (0.52 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 17.44 +/- 0.84 0.000% * 0.3046% (0.44 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 18.71 +/- 0.40 0.000% * 0.3770% (0.55 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 17.47 +/- 0.76 0.000% * 0.2417% (0.35 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 18.98 +/- 0.46 0.000% * 0.3679% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 19.56 +/- 0.65 0.000% * 0.3340% (0.49 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 20.92 +/- 0.57 0.000% * 0.3562% (0.52 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 23.58 +/- 0.59 0.000% * 0.4208% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 22.72 +/- 0.70 0.000% * 0.2578% (0.37 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 22.82 +/- 0.65 0.000% * 0.2256% (0.33 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 24.25 +/- 0.52 0.000% * 0.1700% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 28.92 +/- 1.07 0.000% * 0.4600% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 27.58 +/- 0.92 0.000% * 0.3329% (0.48 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 24.14 +/- 0.60 0.000% * 0.1230% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 27.86 +/- 0.63 0.000% * 0.2097% (0.30 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 31.01 +/- 0.58 0.000% * 0.2897% (0.42 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 3.43, residual support = 87.2: * O T QG GLN 90 - HB2 GLN 90 2.36 +/- 0.07 99.837% * 93.7778% (0.72 3.43 87.19) = 100.000% kept HG3 MET 92 - HB2 GLN 90 7.22 +/- 0.57 0.134% * 0.0941% (0.12 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.17 +/- 0.49 0.006% * 0.4373% (0.57 0.02 0.02) = 0.000% T QG GLN 90 - HB3 GLU- 79 13.41 +/- 0.53 0.003% * 0.3956% (0.52 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 10.52 +/- 0.89 0.015% * 0.0681% (0.09 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 15.68 +/- 0.45 0.001% * 0.6042% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 15.60 +/- 0.48 0.001% * 0.4173% (0.55 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 14.44 +/- 0.80 0.002% * 0.0982% (0.13 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 19.34 +/- 1.31 0.000% * 0.4324% (0.57 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 20.08 +/- 0.39 0.000% * 0.5767% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 20.51 +/- 1.19 0.000% * 0.4402% (0.58 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 21.56 +/- 0.61 0.000% * 0.3451% (0.45 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 26.24 +/- 1.15 0.000% * 0.6082% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 27.78 +/- 1.24 0.000% * 0.5975% (0.78 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 26.75 +/- 2.71 0.000% * 0.3030% (0.40 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 25.81 +/- 0.67 0.000% * 0.2498% (0.33 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 24.32 +/- 0.59 0.000% * 0.1357% (0.18 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 35.09 +/- 2.13 0.000% * 0.4187% (0.55 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 87.2: * O T HA GLN 90 - HB3 GLN 90 2.92 +/- 0.09 99.954% * 98.7030% (0.82 3.97 87.19) = 100.000% kept HA ALA 110 - HB3 GLN 90 12.86 +/- 0.37 0.015% * 0.4686% (0.77 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 11.64 +/- 0.51 0.027% * 0.0783% (0.13 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 18.95 +/- 0.62 0.001% * 0.5031% (0.83 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 16.98 +/- 0.41 0.003% * 0.2471% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 4.0, residual support = 87.2: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 100.000% * 97.7542% (0.67 4.00 87.19) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 15.88 +/- 0.38 0.000% * 0.5778% (0.79 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 25.32 +/- 0.58 0.000% * 0.5778% (0.79 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 26.05 +/- 0.47 0.000% * 0.5987% (0.82 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 25.28 +/- 0.64 0.000% * 0.3705% (0.51 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 27.96 +/- 0.73 0.000% * 0.1209% (0.17 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.43, residual support = 87.2: * O T QG GLN 90 - HB3 GLN 90 2.42 +/- 0.07 99.832% * 96.5214% (0.75 3.43 87.19) = 100.000% kept HG3 MET 92 - HB3 GLN 90 7.28 +/- 0.60 0.166% * 0.0968% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 15.41 +/- 0.44 0.002% * 0.6218% (0.83 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 19.71 +/- 0.34 0.000% * 0.5934% (0.79 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 21.00 +/- 0.54 0.000% * 0.3552% (0.47 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 25.86 +/- 1.20 0.000% * 0.6259% (0.83 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 27.53 +/- 1.19 0.000% * 0.6149% (0.82 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 24.15 +/- 0.51 0.000% * 0.1397% (0.19 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 34.78 +/- 2.18 0.000% * 0.4309% (0.57 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.12, residual support = 87.2: * O T HA GLN 90 - QG GLN 90 2.36 +/- 0.30 99.973% * 98.3543% (0.88 3.12 87.19) = 100.000% kept HA ALA 110 - QG GLN 90 12.46 +/- 0.96 0.011% * 0.5945% (0.83 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 12.05 +/- 0.85 0.014% * 0.0994% (0.14 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.42 +/- 1.07 0.001% * 0.6383% (0.89 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 16.26 +/- 0.39 0.001% * 0.3135% (0.44 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1058 (2.15, 2.27, 34.07 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.43, residual support = 87.2: * O T HB2 GLN 90 - QG GLN 90 2.36 +/- 0.07 99.997% * 97.3931% (0.72 3.43 87.19) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 13.41 +/- 0.53 0.003% * 0.6708% (0.85 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 22.70 +/- 0.76 0.000% * 0.6708% (0.85 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 23.74 +/- 0.60 0.000% * 0.6950% (0.88 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 22.50 +/- 0.74 0.000% * 0.4301% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 25.98 +/- 0.90 0.000% * 0.1403% (0.18 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.43, residual support = 87.2: * O T HB3 GLN 90 - QG GLN 90 2.42 +/- 0.07 99.748% * 94.6165% (0.75 3.43 87.19) = 99.999% kept QB LYS+ 81 - QG GLN 90 7.77 +/- 0.82 0.119% * 0.5922% (0.80 0.02 0.02) = 0.001% T HB2 MET 92 - QG GLN 90 7.66 +/- 0.59 0.112% * 0.3214% (0.44 0.02 0.02) = 0.000% QB LYS+ 106 - QG GLN 90 10.76 +/- 0.67 0.014% * 0.6095% (0.83 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 15.04 +/- 0.96 0.002% * 0.6246% (0.85 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 15.34 +/- 0.70 0.002% * 0.3738% (0.51 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 16.69 +/- 0.58 0.001% * 0.4271% (0.58 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 17.56 +/- 0.87 0.001% * 0.4005% (0.54 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 18.77 +/- 0.51 0.000% * 0.4271% (0.58 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 21.17 +/- 0.48 0.000% * 0.5046% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 22.27 +/- 0.90 0.000% * 0.2038% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 26.30 +/- 0.65 0.000% * 0.5515% (0.75 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 28.30 +/- 0.62 0.000% * 0.3474% (0.47 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.29, residual support = 12.5: * O T QB ALA 91 - HA ALA 91 2.14 +/- 0.01 99.988% * 95.0019% (1.00 2.29 12.47) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.93 +/- 0.35 0.010% * 0.6022% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 14.31 +/- 0.20 0.001% * 0.5030% (0.61 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.10 +/- 0.16 0.000% * 0.4363% (0.53 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.02 +/- 0.36 0.000% * 0.8293% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.35 +/- 0.24 0.000% * 0.6927% (0.84 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 18.01 +/- 0.57 0.000% * 0.1846% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 24.37 +/- 0.40 0.000% * 0.5365% (0.65 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 24.05 +/- 0.89 0.000% * 0.4695% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 29.91 +/- 0.74 0.000% * 0.7438% (0.90 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.29, residual support = 12.5: * O T HA ALA 91 - QB ALA 91 2.14 +/- 0.01 99.712% * 96.3377% (1.00 2.29 12.47) = 99.999% kept HA VAL 107 - QB ALA 91 6.95 +/- 0.37 0.090% * 0.8116% (0.97 0.02 0.02) = 0.001% HA ALA 110 - QB ALA 91 6.64 +/- 0.25 0.116% * 0.1664% (0.20 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 91 8.49 +/- 0.32 0.027% * 0.2596% (0.31 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 23 7.77 +/- 0.45 0.049% * 0.0816% (0.10 0.02 2.13) = 0.000% HA TRP 27 - QG2 THR 39 12.01 +/- 0.49 0.003% * 0.3666% (0.44 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.56 +/- 0.20 0.000% * 0.7763% (0.92 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.88 +/- 0.35 0.000% * 0.3833% (0.46 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.02 +/- 0.36 0.000% * 0.3971% (0.47 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 18.01 +/- 0.57 0.000% * 0.0884% (0.11 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 19.02 +/- 0.43 0.000% * 0.0786% (0.09 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 21.54 +/- 0.48 0.000% * 0.0853% (0.10 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 23.78 +/- 0.40 0.000% * 0.1226% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.43 +/- 0.54 0.000% * 0.0273% (0.03 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 20.03 +/- 0.56 0.000% * 0.0175% (0.02 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 125.9: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 5.31 125.88) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.06, 3.58, 50.24 ppm): 11 chemical-shift based assignments, quality = 0.672, support = 4.9, residual support = 113.0: * O T HB2 PRO 93 - HD2 PRO 93 3.85 +/- 0.00 26.005% * 94.3264% (0.73 5.40 125.88) = 89.176% kept HG3 PRO 52 - HD2 PRO 93 3.23 +/- 0.17 73.575% * 4.0449% (0.22 0.75 6.95) = 10.819% kept HB2 ARG+ 54 - HD2 PRO 93 8.66 +/- 0.37 0.211% * 0.3031% (0.63 0.02 0.02) = 0.002% HB VAL 108 - HD2 PRO 93 9.09 +/- 0.35 0.158% * 0.2798% (0.58 0.02 0.02) = 0.002% HG2 PRO 58 - HD2 PRO 93 11.31 +/- 0.30 0.042% * 0.1079% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 15.60 +/- 0.41 0.006% * 0.1979% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 20.09 +/- 0.28 0.001% * 0.1979% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 19.39 +/- 0.24 0.002% * 0.0972% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 25.77 +/- 1.44 0.000% * 0.1312% (0.27 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.26 +/- 0.20 0.000% * 0.1701% (0.35 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 33.32 +/- 2.70 0.000% * 0.1437% (0.30 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 125.9: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 96.747% * 97.2556% (0.73 4.00 125.88) = 99.995% kept HB3 PRO 52 - HD2 PRO 93 4.06 +/- 0.15 3.250% * 0.1501% (0.22 0.02 6.95) = 0.005% QB LYS+ 66 - HD2 PRO 93 16.41 +/- 0.27 0.001% * 0.4361% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HD2 PRO 93 16.29 +/- 0.32 0.001% * 0.4062% (0.61 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.96 +/- 0.58 0.000% * 0.2753% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.47 +/- 0.95 0.000% * 0.3531% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 20.41 +/- 0.29 0.000% * 0.3894% (0.58 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.08 +/- 0.46 0.000% * 0.4489% (0.67 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 20.11 +/- 0.33 0.000% * 0.1352% (0.20 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 20.80 +/- 0.48 0.000% * 0.1501% (0.22 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 125.9: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.591% * 97.7197% (0.65 4.00 125.88) = 99.998% kept QB PHE 55 - HD2 PRO 93 4.73 +/- 0.29 0.273% * 0.4362% (0.58 0.02 0.02) = 0.001% HB3 CYSS 53 - HD2 PRO 93 5.43 +/- 0.48 0.131% * 0.5400% (0.72 0.02 1.54) = 0.001% HD2 ARG+ 54 - HD2 PRO 93 10.39 +/- 0.51 0.002% * 0.5448% (0.73 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.72 +/- 0.29 0.002% * 0.2866% (0.38 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 21.53 +/- 0.34 0.000% * 0.4726% (0.63 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1070 (5.07, 3.34, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 125.9: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.996% * 99.9331% (0.90 5.31 125.88) = 100.000% kept T HA PRO 93 - HD3 PRO 68 20.94 +/- 0.36 0.004% * 0.0669% (0.16 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.06, 3.34, 50.24 ppm): 22 chemical-shift based assignments, quality = 0.321, support = 3.18, residual support = 15.3: HG3 PRO 52 - HD3 PRO 93 1.99 +/- 0.10 98.669% * 14.4511% (0.28 3.02 6.95) = 92.949% kept * O T HB2 PRO 93 - HD3 PRO 93 4.12 +/- 0.00 1.291% * 83.7728% (0.90 5.40 125.88) = 7.051% kept T HB2 ARG+ 54 - HD3 PRO 93 8.04 +/- 0.48 0.028% * 0.2692% (0.78 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 93 10.52 +/- 0.32 0.005% * 0.2485% (0.72 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.00 +/- 0.35 0.002% * 0.0958% (0.28 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 17.08 +/- 0.42 0.000% * 0.1757% (0.51 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 13.82 +/- 0.51 0.001% * 0.0313% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 13.43 +/- 1.08 0.001% * 0.0207% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 20.05 +/- 0.28 0.000% * 0.1757% (0.51 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.74 +/- 0.36 0.000% * 0.0313% (0.09 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 19.14 +/- 0.24 0.000% * 0.0863% (0.25 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 18.59 +/- 0.35 0.000% * 0.0552% (0.16 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 18.11 +/- 3.25 0.000% * 0.0227% (0.07 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 16.35 +/- 0.24 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 16.49 +/- 0.28 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 19.10 +/- 0.76 0.000% * 0.0269% (0.08 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 25.60 +/- 1.52 0.000% * 0.1165% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.09 +/- 0.20 0.000% * 0.1511% (0.44 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 23.23 +/- 0.47 0.000% * 0.0442% (0.13 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 24.61 +/- 0.29 0.000% * 0.0479% (0.14 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 33.19 +/- 2.74 0.000% * 0.1276% (0.37 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 24.16 +/- 0.31 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 4.0, residual support = 125.8: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 77.838% * 96.6997% (0.90 4.00 125.88) = 99.964% kept T HB3 PRO 52 - HD3 PRO 93 3.88 +/- 0.03 13.960% * 0.1492% (0.28 0.02 6.95) = 0.028% QB LYS+ 66 - HD3 PRO 68 4.41 +/- 0.12 6.475% * 0.0772% (0.14 0.02 0.02) = 0.007% QB LYS+ 65 - HD3 PRO 68 5.64 +/- 0.59 1.634% * 0.0719% (0.13 0.02 0.02) = 0.002% HB2 LEU 71 - HD3 PRO 68 11.59 +/- 0.26 0.020% * 0.0689% (0.13 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.22 +/- 0.49 0.043% * 0.0239% (0.04 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 16.72 +/- 0.33 0.002% * 0.4039% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 17.23 +/- 0.25 0.002% * 0.4336% (0.80 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 14.00 +/- 0.89 0.007% * 0.0625% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 12.82 +/- 0.97 0.012% * 0.0266% (0.05 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.88 +/- 0.58 0.001% * 0.2737% (0.51 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 19.88 +/- 0.93 0.001% * 0.3511% (0.65 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 20.66 +/- 0.31 0.001% * 0.3872% (0.72 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 22.04 +/- 0.41 0.000% * 0.4463% (0.83 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 18.27 +/- 0.75 0.001% * 0.0794% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 19.99 +/- 0.31 0.001% * 0.1344% (0.25 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 19.41 +/- 0.34 0.001% * 0.0860% (0.16 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 22.22 +/- 0.47 0.000% * 0.1492% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 18.77 +/- 1.02 0.001% * 0.0487% (0.09 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 25.26 +/- 0.33 0.000% * 0.0266% (0.05 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1073 (3.58, 3.34, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 125.9: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.998% * 98.6141% (0.65 4.00 125.88) = 100.000% kept HA THR 77 - HD3 PRO 93 10.94 +/- 0.25 0.002% * 0.6090% (0.80 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 18.55 +/- 0.54 0.000% * 0.4931% (0.65 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 21.53 +/- 0.34 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 22.26 +/- 0.44 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.13 +/- 0.37 0.000% * 0.1084% (0.14 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1074 (3.34, 3.34, 50.24 ppm): 2 diagonal assignments: * HD3 PRO 93 - HD3 PRO 93 (0.80) kept HD3 PRO 68 - HD3 PRO 68 (0.14) kept Peak 1075 (5.07, 5.07, 63.17 ppm): 1 diagonal assignment: * HA PRO 93 - HA PRO 93 (1.00) kept Peak 1076 (2.06, 5.07, 63.17 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 125.9: * O T HB2 PRO 93 - HA PRO 93 2.73 +/- 0.00 96.466% * 98.3650% (1.00 5.98 125.88) = 99.996% kept HG3 PRO 52 - HA PRO 93 4.77 +/- 0.11 3.449% * 0.1016% (0.31 0.02 6.95) = 0.004% HB VAL 108 - HA PRO 93 9.53 +/- 0.30 0.055% * 0.2635% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 11.61 +/- 0.50 0.017% * 0.2854% (0.87 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 13.81 +/- 0.33 0.006% * 0.1016% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 16.87 +/- 0.28 0.002% * 0.1863% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 17.16 +/- 0.43 0.002% * 0.1863% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 16.12 +/- 0.21 0.002% * 0.0915% (0.28 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 23.64 +/- 1.49 0.000% * 0.1235% (0.38 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.82 +/- 0.23 0.000% * 0.1602% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 31.49 +/- 2.44 0.000% * 0.1353% (0.41 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.81, 5.07, 63.17 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 125.9: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 96.963% * 97.9201% (1.00 5.31 125.88) = 99.996% kept HB3 PRO 52 - HA PRO 93 7.13 +/- 0.12 2.921% * 0.1138% (0.31 0.02 6.95) = 0.003% QB LYS+ 66 - HA PRO 93 16.55 +/- 0.25 0.019% * 0.3305% (0.90 0.02 0.02) = 0.000% QB LYS+ 65 - HA PRO 93 16.41 +/- 0.31 0.020% * 0.3078% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.61 +/- 0.58 0.027% * 0.2087% (0.57 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.62 +/- 1.01 0.020% * 0.2676% (0.73 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 17.79 +/- 0.33 0.012% * 0.2951% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.31 +/- 0.33 0.007% * 0.3402% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 18.70 +/- 0.23 0.009% * 0.1025% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 22.02 +/- 0.42 0.003% * 0.1138% (0.31 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.31, residual support = 125.9: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 98.590% * 99.1658% (0.73 5.31 125.88) = 99.993% kept HA THR 77 - HA PRO 93 8.12 +/- 0.22 1.377% * 0.4610% (0.90 0.02 0.02) = 0.006% HB2 TRP 27 - HA PRO 93 15.18 +/- 0.50 0.033% * 0.3732% (0.73 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 125.8: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 93.421% * 98.2738% (0.90 5.31 125.88) = 99.972% kept HB3 CYSS 53 - HA PRO 93 6.20 +/- 0.50 5.484% * 0.4088% (0.99 0.02 1.54) = 0.024% QB PHE 55 - HA PRO 93 8.15 +/- 0.26 0.967% * 0.3302% (0.80 0.02 0.02) = 0.003% HD2 ARG+ 54 - HA PRO 93 13.02 +/- 0.45 0.058% * 0.4124% (1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA PRO 93 12.67 +/- 0.26 0.068% * 0.2170% (0.53 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 20.94 +/- 0.36 0.003% * 0.3578% (0.87 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 125.9: * O T HG2 PRO 93 - HB2 PRO 93 2.31 +/- 0.00 99.562% * 97.7682% (1.00 5.40 125.88) = 100.000% kept T HB3 PRO 52 - HB2 PRO 93 7.75 +/- 0.07 0.069% * 0.1118% (0.31 0.02 6.95) = 0.000% HB2 LEU 71 - HG3 GLN 30 6.28 +/- 0.47 0.273% * 0.0226% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 7.73 +/- 0.47 0.076% * 0.0205% (0.06 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 14.06 +/- 0.30 0.002% * 0.3026% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 14.30 +/- 0.24 0.002% * 0.3249% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 15.90 +/- 0.89 0.001% * 0.2630% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 15.58 +/- 0.65 0.001% * 0.2051% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 16.63 +/- 0.30 0.001% * 0.2900% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 19.09 +/- 0.30 0.000% * 0.3344% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 16.73 +/- 0.27 0.001% * 0.1007% (0.28 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 11.33 +/- 0.75 0.008% * 0.0078% (0.02 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 19.77 +/- 0.44 0.000% * 0.1118% (0.31 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 15.49 +/- 0.33 0.001% * 0.0236% (0.07 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 15.12 +/- 0.75 0.001% * 0.0160% (0.04 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 16.30 +/- 0.22 0.001% * 0.0253% (0.07 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 17.32 +/- 0.91 0.001% * 0.0261% (0.07 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 17.75 +/- 0.28 0.000% * 0.0282% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 22.95 +/- 0.22 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 25.60 +/- 0.65 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 125.9: * O T HD2 PRO 93 - HB2 PRO 93 3.85 +/- 0.00 95.744% * 99.0869% (0.73 5.40 125.88) = 99.997% kept HA THR 77 - HB2 PRO 93 10.20 +/- 0.25 0.281% * 0.4534% (0.90 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 GLN 30 6.58 +/- 0.18 3.909% * 0.0286% (0.06 0.02 0.02) = 0.001% HB2 TRP 27 - HB2 PRO 93 15.82 +/- 0.58 0.021% * 0.3671% (0.73 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 14.14 +/- 0.29 0.040% * 0.0353% (0.07 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 19.39 +/- 0.24 0.006% * 0.0286% (0.06 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.895, support = 5.39, residual support = 125.7: * O T HD3 PRO 93 - HB2 PRO 93 4.12 +/- 0.00 71.289% * 98.1425% (0.90 5.40 125.88) = 99.839% kept HB3 CYSS 53 - HB2 PRO 93 5.00 +/- 0.54 25.610% * 0.4019% (0.99 0.02 1.54) = 0.147% QB PHE 55 - HB2 PRO 93 7.19 +/- 0.24 2.607% * 0.3247% (0.80 0.02 0.02) = 0.012% HB2 PHE 59 - HB2 PRO 93 10.18 +/- 0.27 0.324% * 0.2133% (0.53 0.02 0.02) = 0.001% T HD2 ARG+ 54 - HB2 PRO 93 12.11 +/- 0.68 0.115% * 0.4054% (1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB2 PRO 93 18.59 +/- 0.35 0.009% * 0.3517% (0.87 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 16.49 +/- 0.28 0.018% * 0.0274% (0.07 0.02 0.02) = 0.000% HB3 CYSS 53 - HG3 GLN 30 17.65 +/- 0.43 0.012% * 0.0313% (0.08 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 19.14 +/- 0.24 0.007% * 0.0283% (0.07 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 20.73 +/- 0.34 0.004% * 0.0253% (0.06 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 20.79 +/- 0.24 0.004% * 0.0166% (0.04 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 24.91 +/- 1.10 0.001% * 0.0316% (0.08 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1085 (5.07, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.31, residual support = 125.9: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 5.31 125.88) = 100.000% kept Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.06, 1.81, 24.81 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 125.9: * O T HB2 PRO 93 - HG2 PRO 93 2.31 +/- 0.00 98.816% * 98.1923% (1.00 5.40 125.88) = 99.999% kept T HG3 PRO 52 - HG2 PRO 93 4.87 +/- 0.10 1.119% * 0.1123% (0.31 0.02 6.95) = 0.001% HB2 ARG+ 54 - HG2 PRO 93 8.84 +/- 0.31 0.032% * 0.3156% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 10.08 +/- 0.34 0.015% * 0.2913% (0.80 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 9.95 +/- 0.31 0.016% * 0.1123% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 14.50 +/- 0.44 0.002% * 0.2060% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 18.47 +/- 0.30 0.000% * 0.2060% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 17.75 +/- 0.28 0.000% * 0.1011% (0.28 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 23.62 +/- 1.43 0.000% * 0.1365% (0.38 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.10 +/- 0.20 0.000% * 0.1771% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 31.14 +/- 2.72 0.000% * 0.1496% (0.41 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 125.9: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.994% * 98.8948% (0.73 4.00 125.88) = 100.000% kept HA THR 77 - HG2 PRO 93 11.87 +/- 0.24 0.005% * 0.6107% (0.90 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 18.05 +/- 0.59 0.000% * 0.4945% (0.73 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 4.0, residual support = 125.8: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 85.225% * 97.7197% (0.90 4.00 125.88) = 99.908% kept HB3 CYSS 53 - HG2 PRO 93 4.23 +/- 0.53 11.663% * 0.5400% (0.99 0.02 1.54) = 0.076% QB PHE 55 - HG2 PRO 93 5.13 +/- 0.24 2.982% * 0.4362% (0.80 0.02 0.02) = 0.016% HD2 ARG+ 54 - HG2 PRO 93 10.32 +/- 0.69 0.046% * 0.5448% (1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 PRO 93 9.27 +/- 0.27 0.083% * 0.2866% (0.53 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 19.41 +/- 0.34 0.001% * 0.4726% (0.87 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - HA THR 94 3.01 +/- 0.02 99.851% * 94.0553% (0.84 2.43 25.27) = 99.999% kept QB SER 117 - HA THR 94 11.25 +/- 0.46 0.038% * 0.3808% (0.41 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 13.06 +/- 0.26 0.015% * 0.7737% (0.84 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.39 +/- 0.44 0.062% * 0.1833% (0.20 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.56 +/- 0.22 0.012% * 0.8550% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 13.54 +/- 0.18 0.012% * 0.6363% (0.69 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.44 +/- 0.45 0.004% * 0.7079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 17.44 +/- 0.40 0.003% * 0.9263% (1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 17.99 +/- 0.25 0.002% * 0.7079% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 20.56 +/- 0.25 0.001% * 0.7737% (0.84 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.66 +/- 0.07 99.953% * 98.1182% (1.00 2.95 25.27) = 100.000% kept HD2 LYS+ 112 - HA THR 94 11.85 +/- 1.17 0.015% * 0.5318% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA THR 94 11.97 +/- 0.31 0.012% * 0.6627% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 11.25 +/- 0.52 0.018% * 0.2050% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 17.52 +/- 0.59 0.001% * 0.4823% (0.73 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HA THR 94 - HB THR 94 3.01 +/- 0.02 99.893% * 99.7953% (0.84 2.43 25.27) = 100.000% kept HA LYS+ 74 - HB THR 94 9.43 +/- 0.15 0.107% * 0.2047% (0.21 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.42, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.16 +/- 0.01 99.992% * 97.7154% (0.84 2.42 25.27) = 100.000% kept HG13 ILE 103 - HB THR 94 11.03 +/- 0.51 0.006% * 0.2489% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 14.50 +/- 1.21 0.001% * 0.6457% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 14.83 +/- 0.30 0.001% * 0.8045% (0.83 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.70 +/- 0.63 0.000% * 0.5855% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.66 +/- 0.07 99.894% * 99.8315% (1.00 2.95 25.27) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.38 +/- 0.25 0.106% * 0.1685% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.42, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.16 +/- 0.01 99.956% * 94.0376% (0.84 2.42 25.27) = 100.000% kept QB SER 85 - QG2 THR 94 9.11 +/- 0.23 0.018% * 0.7760% (0.84 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.13 +/- 0.37 0.010% * 0.3819% (0.41 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 11.91 +/- 0.21 0.004% * 0.8576% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.56 +/- 0.35 0.008% * 0.1838% (0.20 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.39 +/- 0.13 0.002% * 0.6381% (0.69 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 14.00 +/- 0.45 0.001% * 0.7100% (0.76 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 15.51 +/- 0.38 0.001% * 0.9290% (1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.11 +/- 0.22 0.001% * 0.7100% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 17.85 +/- 0.23 0.000% * 0.7760% (0.84 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 PHE 95 - HA PHE 95 2.98 +/- 0.03 100.000% *100.0000% (1.00 3.44 73.45) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1101 (2.54, 5.96, 55.53 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 73.5: * O T HB3 PHE 95 - HA PHE 95 2.34 +/- 0.03 99.997% * 99.3383% (1.00 4.00 73.45) = 100.000% kept HG2 GLN 116 - HA PHE 95 13.72 +/- 0.40 0.003% * 0.4923% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.96 +/- 0.59 0.000% * 0.1694% (0.34 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HA PHE 95 - HB2 PHE 95 2.98 +/- 0.03 100.000% *100.0000% (1.00 3.44 73.45) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.999% * 99.2020% (1.00 3.31 73.45) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 11.30 +/- 0.29 0.001% * 0.5937% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.61 +/- 0.59 0.000% * 0.2043% (0.34 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1105 (5.96, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.0, residual support = 73.5: * O T HA PHE 95 - HB3 PHE 95 2.34 +/- 0.03 100.000% *100.0000% (1.00 4.00 73.45) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 3.31 73.45) = 100.000% kept Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HA MET 96 3.06 +/- 0.01 98.177% * 98.5022% (0.98 5.00 115.54) = 99.997% kept HB2 ASP- 105 - HA MET 96 6.01 +/- 0.27 1.776% * 0.1620% (0.40 0.02 0.02) = 0.003% HB VAL 70 - HA MET 96 11.80 +/- 0.27 0.030% * 0.3011% (0.75 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 15.10 +/- 0.55 0.007% * 0.2861% (0.71 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 15.99 +/- 0.33 0.005% * 0.2549% (0.63 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.43 +/- 0.43 0.004% * 0.2706% (0.67 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 21.01 +/- 0.48 0.001% * 0.2231% (0.55 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HA MET 96 2.63 +/- 0.05 99.985% * 98.9690% (0.98 5.00 115.54) = 100.000% kept HB2 LEU 40 - HA MET 96 11.54 +/- 0.31 0.014% * 0.3170% (0.78 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 21.55 +/- 1.14 0.000% * 0.3434% (0.85 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.54 +/- 0.29 0.001% * 0.0987% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 29.41 +/- 1.55 0.000% * 0.2719% (0.67 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1111 (2.61, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HA MET 96 3.00 +/- 0.67 99.985% * 99.8313% (0.98 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HA MET 96 14.32 +/- 0.25 0.015% * 0.1687% (0.37 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1112 (2.47, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HA MET 96 2.87 +/- 0.48 99.800% * 98.8561% (0.59 4.44 115.54) = 100.000% kept HB3 TRP 87 - HA MET 96 8.71 +/- 0.20 0.189% * 0.1634% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 15.75 +/- 0.69 0.005% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 16.27 +/- 0.50 0.004% * 0.2041% (0.27 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.42 +/- 0.95 0.001% * 0.6130% (0.82 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1113 (5.31, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB2 MET 96 3.06 +/- 0.01 99.711% * 99.9092% (0.98 5.00 115.54) = 100.000% kept HA PHE 72 - HB2 MET 96 8.12 +/- 0.24 0.289% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.21, 2.21, 36.87 ppm): 1 diagonal assignment: * HB2 MET 96 - HB2 MET 96 (1.00) kept Peak 1115 (1.93, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.999% * 98.9690% (1.00 5.00 115.54) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.32 +/- 0.32 0.001% * 0.3170% (0.80 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 19.89 +/- 1.23 0.000% * 0.3434% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 20.19 +/- 0.37 0.000% * 0.0987% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 27.98 +/- 1.74 0.000% * 0.2719% (0.69 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1116 (2.61, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB2 MET 96 2.62 +/- 0.34 99.997% * 99.8313% (1.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 15.21 +/- 0.29 0.003% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.47, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB2 MET 96 2.57 +/- 0.22 99.671% * 98.8561% (0.61 4.44 115.54) = 99.999% kept HB3 TRP 87 - HB2 MET 96 6.82 +/- 0.19 0.326% * 0.1634% (0.22 0.02 0.02) = 0.001% HG2 GLU- 36 - HB2 MET 96 18.28 +/- 0.95 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 16.95 +/- 0.54 0.001% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.85 +/- 0.45 0.001% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB3 MET 96 2.63 +/- 0.05 99.952% * 99.9092% (0.98 5.00 115.54) = 100.000% kept HA PHE 72 - HB3 MET 96 9.44 +/- 0.22 0.048% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.991% * 98.5022% (1.00 5.00 115.54) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.62 +/- 0.28 0.007% * 0.1620% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 12.88 +/- 0.34 0.001% * 0.3011% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 13.89 +/- 0.33 0.000% * 0.2549% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.92 +/- 0.67 0.000% * 0.2861% (0.73 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.42 +/- 0.61 0.000% * 0.2706% (0.69 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.86 +/- 0.53 0.000% * 0.2231% (0.57 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.93, 1.93, 36.87 ppm): 1 diagonal assignment: * HB3 MET 96 - HB3 MET 96 (1.00) kept Peak 1121 (2.61, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB3 MET 96 2.76 +/- 0.12 99.994% * 99.8313% (1.00 4.44 115.54) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 13.94 +/- 0.25 0.006% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1122 (2.47, 1.93, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB3 MET 96 2.97 +/- 0.08 98.834% * 98.8561% (0.61 4.44 115.54) = 99.998% kept HB3 TRP 87 - HB3 MET 96 6.24 +/- 0.18 1.160% * 0.1634% (0.22 0.02 0.02) = 0.002% HG2 GLU- 36 - HB3 MET 96 19.95 +/- 0.91 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 17.12 +/- 0.58 0.003% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 18.09 +/- 0.43 0.002% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG2 MET 96 3.00 +/- 0.67 99.840% * 99.7361% (0.98 4.44 115.54) = 100.000% kept HA PHE 72 - HG2 MET 96 10.19 +/- 0.43 0.141% * 0.1020% (0.22 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 14.32 +/- 0.25 0.015% * 0.1319% (0.29 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 17.85 +/- 0.30 0.004% * 0.0300% (0.07 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1124 (2.21, 2.61, 32.67 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG2 MET 96 2.62 +/- 0.34 99.729% * 97.7069% (1.00 4.44 115.54) = 99.999% kept HB2 ASP- 105 - HG2 MET 96 8.09 +/- 0.78 0.240% * 0.1809% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 12.89 +/- 0.52 0.009% * 0.3362% (0.76 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 14.00 +/- 0.83 0.005% * 0.3195% (0.73 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.10 +/- 0.52 0.002% * 0.2846% (0.65 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 13.64 +/- 0.40 0.007% * 0.0836% (0.19 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.46 +/- 0.70 0.001% * 0.3022% (0.69 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 15.21 +/- 0.29 0.003% * 0.1292% (0.29 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 19.57 +/- 0.98 0.001% * 0.2491% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 16.52 +/- 0.30 0.002% * 0.0531% (0.12 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 19.33 +/- 0.50 0.001% * 0.0888% (0.20 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 21.11 +/- 0.44 0.000% * 0.0988% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 26.08 +/- 0.64 0.000% * 0.0732% (0.17 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 28.95 +/- 0.63 0.000% * 0.0938% (0.21 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG2 MET 96 2.76 +/- 0.12 99.336% * 98.3772% (1.00 4.44 115.54) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.48 +/- 0.31 0.637% * 0.0324% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.77 +/- 0.63 0.019% * 0.3547% (0.80 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 13.94 +/- 0.25 0.006% * 0.1301% (0.29 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 21.88 +/- 1.50 0.000% * 0.3843% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 21.64 +/- 0.53 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 23.79 +/- 0.68 0.000% * 0.1042% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 29.79 +/- 1.86 0.000% * 0.3043% (0.69 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 27.46 +/- 1.44 0.000% * 0.1129% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 35.16 +/- 2.43 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.61, 2.61, 32.67 ppm): 2 diagonal assignments: * HG2 MET 96 - HG2 MET 96 (1.00) kept HB2 PRO 52 - HB2 PRO 52 (0.11) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.970% * 98.2230% (0.61 4.00 115.54) = 100.000% kept HB3 TRP 87 - HG2 MET 96 7.05 +/- 0.68 0.029% * 0.1803% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.86 +/- 1.08 0.000% * 0.6763% (0.84 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.13 +/- 0.38 0.000% * 0.0661% (0.08 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 16.55 +/- 0.30 0.000% * 0.1443% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 18.35 +/- 0.77 0.000% * 0.1803% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 19.08 +/- 0.83 0.000% * 0.2251% (0.28 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 15.82 +/- 0.32 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 16.32 +/- 0.28 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.24 +/- 1.34 0.000% * 0.1987% (0.25 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG3 MET 96 2.87 +/- 0.48 99.903% * 99.8978% (0.59 4.44 115.54) = 100.000% kept HA PHE 72 - HG3 MET 96 9.88 +/- 0.36 0.097% * 0.1022% (0.14 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1129 (2.21, 2.47, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG3 MET 96 2.57 +/- 0.22 99.771% * 98.3170% (0.61 4.44 115.54) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.75 +/- 0.77 0.211% * 0.1820% (0.25 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.41 +/- 0.41 0.009% * 0.3383% (0.46 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.52 +/- 0.63 0.006% * 0.3215% (0.44 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.41 +/- 0.50 0.002% * 0.2864% (0.39 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.22 +/- 0.67 0.001% * 0.3041% (0.42 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 19.70 +/- 0.78 0.001% * 0.2506% (0.34 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1130 (1.93, 2.47, 32.67 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG3 MET 96 2.97 +/- 0.08 99.961% * 98.8408% (0.61 4.44 115.54) = 100.000% kept HB2 LEU 40 - HG3 MET 96 11.18 +/- 0.48 0.037% * 0.3564% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 21.56 +/- 1.28 0.001% * 0.3861% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.86 +/- 0.34 0.001% * 0.1110% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.38 +/- 1.74 0.000% * 0.3057% (0.42 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.8127% (0.61 4.00 115.54) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 16.55 +/- 0.30 0.000% * 0.1873% (0.23 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 62.6: * O T HB2 PHE 97 - HA PHE 97 3.06 +/- 0.01 98.961% * 98.0625% (1.00 2.89 62.63) = 99.996% kept QE LYS+ 99 - HA PHE 97 7.24 +/- 0.57 0.657% * 0.2786% (0.41 0.02 0.02) = 0.002% QE LYS+ 106 - HA PHE 97 8.12 +/- 0.58 0.326% * 0.4921% (0.73 0.02 11.69) = 0.002% HB3 TRP 27 - HA PHE 97 13.11 +/- 0.55 0.017% * 0.6761% (1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA PHE 97 12.36 +/- 1.06 0.031% * 0.3565% (0.53 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 14.75 +/- 0.39 0.008% * 0.1341% (0.20 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 62.6: * O T HB3 PHE 97 - HA PHE 97 2.66 +/- 0.05 99.978% * 98.4072% (0.95 3.44 62.63) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.25 +/- 0.65 0.019% * 0.4392% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 16.52 +/- 0.28 0.002% * 0.5052% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 19.13 +/- 0.34 0.001% * 0.5424% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 18.39 +/- 0.42 0.001% * 0.1059% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1136 (5.36, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.89, residual support = 62.6: * O T HA PHE 97 - HB2 PHE 97 3.06 +/- 0.01 100.000% *100.0000% (1.00 2.89 62.63) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.99, 2.99, 40.60 ppm): 1 diagonal assignment: * HB2 PHE 97 - HB2 PHE 97 (1.00) kept Peak 1138 (2.36, 2.99, 40.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.998% * 98.3470% (0.95 3.31 62.63) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 11.66 +/- 0.86 0.001% * 0.4558% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 14.56 +/- 0.31 0.000% * 0.5243% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 19.26 +/- 0.27 0.000% * 0.5630% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 20.36 +/- 0.33 0.000% * 0.1099% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.6: * O T HA PHE 97 - HB3 PHE 97 2.66 +/- 0.05 100.000% *100.0000% (0.95 3.44 62.63) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.6: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.914% * 98.3030% (0.95 3.31 62.63) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.23 +/- 0.70 0.067% * 0.2440% (0.39 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 7.95 +/- 0.89 0.018% * 0.4310% (0.69 0.02 11.69) = 0.000% HB3 PHE 60 - HB3 PHE 97 13.39 +/- 1.09 0.001% * 0.3123% (0.50 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.74 +/- 0.55 0.000% * 0.5922% (0.94 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 14.81 +/- 0.48 0.000% * 0.1175% (0.19 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.36, 2.36, 40.60 ppm): 1 diagonal assignment: * HB3 PHE 97 - HB3 PHE 97 (0.89) kept Peak 1142 (5.51, 5.51, 53.84 ppm): 1 diagonal assignment: * HA LEU 98 - HA LEU 98 (1.00) kept Peak 1143 (1.41, 5.51, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 83.2: * O T QB LEU 98 - HA LEU 98 2.15 +/- 0.02 99.954% * 97.0778% (0.87 4.97 83.23) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.12 +/- 0.97 0.011% * 0.4499% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.72 +/- 0.36 0.024% * 0.0890% (0.20 0.02 0.49) = 0.000% HB3 LEU 67 - HA LEU 98 12.32 +/- 0.55 0.003% * 0.0890% (0.20 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 12.13 +/- 0.62 0.003% * 0.0694% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 16.58 +/- 0.28 0.000% * 0.4489% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 17.20 +/- 0.60 0.000% * 0.4342% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 13.76 +/- 0.62 0.002% * 0.1122% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 16.24 +/- 1.15 0.001% * 0.2729% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.32 +/- 0.18 0.001% * 0.2367% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 17.75 +/- 0.90 0.000% * 0.2190% (0.49 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 16.95 +/- 0.44 0.000% * 0.1389% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 21.73 +/- 1.77 0.000% * 0.2729% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.56 +/- 0.43 0.000% * 0.0890% (0.20 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 83.2: * T QD1 LEU 98 - HA LEU 98 2.90 +/- 0.29 86.237% * 99.6128% (1.00 4.54 83.23) = 99.978% kept QD2 LEU 104 - HA LEU 98 4.11 +/- 0.30 13.746% * 0.1355% (0.31 0.02 4.46) = 0.022% QG2 ILE 19 - HA LEU 98 13.54 +/- 0.36 0.009% * 0.1648% (0.38 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 13.80 +/- 0.44 0.008% * 0.0869% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 83.2: * T QD2 LEU 98 - HA LEU 98 3.99 +/- 0.17 95.573% * 98.9368% (1.00 4.39 83.23) = 99.981% kept QG2 VAL 41 - HA LEU 98 6.89 +/- 0.39 4.130% * 0.4267% (0.95 0.02 14.90) = 0.019% QD2 LEU 63 - HA LEU 98 10.99 +/- 0.95 0.273% * 0.1854% (0.41 0.02 0.02) = 0.001% T QD1 LEU 80 - HA LEU 98 16.13 +/- 0.93 0.023% * 0.4511% (1.00 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1146 (5.51, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.97, residual support = 83.2: * O T HA LEU 98 - QB LEU 98 2.15 +/- 0.02 100.000% *100.0000% (0.87 4.97 83.23) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.56, residual support = 83.2: * O T QD1 LEU 98 - QB LEU 98 2.15 +/- 0.16 99.493% * 99.5077% (0.87 3.56 83.23) = 99.999% kept QD2 LEU 104 - QB LEU 98 5.28 +/- 0.27 0.496% * 0.1723% (0.27 0.02 4.46) = 0.001% T QG2 ILE 19 - QB LEU 98 10.98 +/- 0.40 0.006% * 0.2095% (0.33 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 11.27 +/- 0.44 0.005% * 0.1105% (0.17 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 83.2: * O T QD2 LEU 98 - QB LEU 98 2.06 +/- 0.08 99.253% * 98.6481% (0.87 3.44 83.23) = 99.996% kept T QG2 VAL 41 - QB LEU 98 4.91 +/- 0.42 0.740% * 0.5426% (0.82 0.02 14.90) = 0.004% QD2 LEU 63 - QB LEU 98 10.81 +/- 0.83 0.005% * 0.2358% (0.36 0.02 0.02) = 0.000% T QD1 LEU 80 - QB LEU 98 13.03 +/- 0.87 0.002% * 0.5735% (0.87 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.54, residual support = 83.2: * T HA LEU 98 - QD1 LEU 98 2.90 +/- 0.29 100.000% *100.0000% (1.00 4.54 83.23) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.56, residual support = 83.2: * O T QB LEU 98 - QD1 LEU 98 2.15 +/- 0.16 99.820% * 95.9687% (0.87 3.56 83.23) = 100.000% kept HB VAL 42 - QD1 LEU 98 7.30 +/- 0.75 0.102% * 0.1228% (0.20 0.02 0.49) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 9.95 +/- 0.64 0.013% * 0.6207% (1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 8.63 +/- 0.73 0.034% * 0.0958% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 11.55 +/- 0.52 0.005% * 0.5990% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.13 +/- 0.60 0.004% * 0.6193% (1.00 0.02 0.02) = 0.000% T HG LEU 80 - QD1 LEU 98 12.16 +/- 0.74 0.004% * 0.3021% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.23 +/- 0.42 0.003% * 0.3266% (0.53 0.02 0.02) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.04 +/- 0.90 0.002% * 0.3765% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 11.38 +/- 0.74 0.006% * 0.1228% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.97 +/- 0.35 0.004% * 0.1548% (0.25 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.81 +/- 0.73 0.002% * 0.1916% (0.31 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 18.66 +/- 1.57 0.000% * 0.3765% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 16.62 +/- 0.81 0.001% * 0.1228% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1152 (0.71, 0.71, 25.69 ppm): 1 diagonal assignment: * QD1 LEU 98 - QD1 LEU 98 (1.00) kept Peak 1153 (0.55, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 83.2: * O T QD2 LEU 98 - QD1 LEU 98 2.05 +/- 0.06 99.597% * 98.4314% (1.00 2.96 83.23) = 99.997% kept QG2 VAL 41 - QD1 LEU 98 5.49 +/- 0.65 0.387% * 0.6295% (0.95 0.02 14.90) = 0.002% QD2 LEU 63 - QD1 LEU 98 9.58 +/- 0.84 0.012% * 0.2736% (0.41 0.02 0.02) = 0.000% T QD1 LEU 80 - QD1 LEU 98 11.26 +/- 0.76 0.004% * 0.6655% (1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 83.2: * T HA LEU 98 - QD2 LEU 98 3.99 +/- 0.17 99.975% * 99.7393% (1.00 4.39 83.23) = 100.000% kept T HA LEU 98 - QD1 LEU 80 16.13 +/- 0.93 0.025% * 0.2607% (0.57 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1155 (1.41, 0.55, 25.87 ppm): 28 chemical-shift based assignments, quality = 0.701, support = 3.67, residual support = 82.2: * O T QB LEU 98 - QD2 LEU 98 2.06 +/- 0.08 47.145% * 44.9608% (0.87 3.44 83.23) = 65.431% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.01 40.334% * 17.0044% (0.28 4.04 80.20) = 21.171% kept O T HB2 LEU 80 - QD1 LEU 80 2.60 +/- 0.19 12.380% * 35.0566% (0.55 4.21 80.20) = 13.397% kept HB VAL 42 - QD2 LEU 98 6.55 +/- 0.58 0.057% * 0.0596% (0.20 0.02 0.49) = 0.000% HB3 LEU 73 - QD2 LEU 98 6.81 +/- 0.50 0.042% * 0.0465% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 8.54 +/- 0.69 0.010% * 0.1724% (0.57 0.02 0.02) = 0.000% T HB2 LEU 80 - QD2 LEU 98 10.60 +/- 0.42 0.003% * 0.2908% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 10.85 +/- 0.37 0.002% * 0.3007% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 11.45 +/- 0.82 0.002% * 0.3014% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 11.16 +/- 0.90 0.002% * 0.1828% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 9.67 +/- 0.33 0.005% * 0.0751% (0.25 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 11.03 +/- 0.69 0.002% * 0.1467% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 8.58 +/- 0.54 0.010% * 0.0267% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 10.82 +/- 0.64 0.002% * 0.0596% (0.20 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 12.91 +/- 0.49 0.001% * 0.1586% (0.53 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 13.03 +/- 0.87 0.001% * 0.1498% (0.50 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 12.47 +/- 0.49 0.001% * 0.1048% (0.35 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 13.53 +/- 0.61 0.001% * 0.0930% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.87 +/- 0.45 0.001% * 0.0909% (0.30 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 17.02 +/- 1.67 0.000% * 0.1828% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 14.93 +/- 1.06 0.000% * 0.0431% (0.14 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 14.35 +/- 0.73 0.000% * 0.0342% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 15.88 +/- 0.87 0.000% * 0.0596% (0.20 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 15.49 +/- 0.66 0.000% * 0.0533% (0.18 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 18.74 +/- 1.72 0.000% * 0.1048% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 21.99 +/- 0.83 0.000% * 0.1727% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 18.72 +/- 0.70 0.000% * 0.0342% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 19.82 +/- 1.20 0.000% * 0.0342% (0.11 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 83.2: * O T QD1 LEU 98 - QD2 LEU 98 2.05 +/- 0.06 99.843% * 98.6918% (1.00 2.96 83.23) = 100.000% kept T QD2 LEU 104 - QD2 LEU 98 6.73 +/- 0.34 0.085% * 0.2059% (0.31 0.02 4.46) = 0.000% QG2 ILE 19 - QD2 LEU 98 8.75 +/- 0.36 0.017% * 0.2504% (0.38 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 8.08 +/- 0.41 0.029% * 0.1435% (0.22 0.02 0.02) = 0.000% T QD1 LEU 98 - QD1 LEU 80 11.26 +/- 0.76 0.004% * 0.3825% (0.57 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 9.31 +/- 0.37 0.012% * 0.1320% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 9.93 +/- 0.41 0.008% * 0.0757% (0.11 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 16.92 +/- 0.80 0.000% * 0.1180% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.55, 0.55, 25.87 ppm): 2 diagonal assignments: * QD2 LEU 98 - QD2 LEU 98 (1.00) kept QD1 LEU 80 - QD1 LEU 80 (0.57) kept Peak 1158 (4.38, 4.38, 58.15 ppm): 1 diagonal assignment: * HA LYS+ 99 - HA LYS+ 99 (1.00) kept Peak 1160 (1.24, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 174.5: * O T HG3 LYS+ 99 - HA LYS+ 99 3.16 +/- 0.39 97.786% * 98.2978% (1.00 6.44 174.50) = 99.996% kept QG2 THR 39 - HA LYS+ 99 6.39 +/- 0.30 1.717% * 0.1974% (0.65 0.02 0.02) = 0.004% T HG3 LYS+ 38 - HA LYS+ 99 8.44 +/- 0.85 0.384% * 0.1145% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 99 10.89 +/- 0.69 0.078% * 0.3024% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 14.51 +/- 0.59 0.013% * 0.2886% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 17.71 +/- 0.91 0.004% * 0.3044% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 15.45 +/- 0.16 0.009% * 0.1254% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 17.83 +/- 0.18 0.004% * 0.1974% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 17.30 +/- 0.21 0.004% * 0.0679% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 23.30 +/- 0.62 0.001% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.533, support = 6.14, residual support = 174.5: O T HB3 LYS+ 99 - HA LYS+ 99 2.58 +/- 0.33 89.607% * 30.2128% (0.41 6.23 174.50) = 79.381% kept * T QD LYS+ 99 - HA LYS+ 99 4.04 +/- 0.41 10.248% * 68.6206% (1.00 5.82 174.50) = 20.619% kept QD LYS+ 102 - HA LYS+ 99 8.33 +/- 0.54 0.107% * 0.0525% (0.22 0.02 0.92) = 0.000% T QD LYS+ 106 - HA LYS+ 99 10.76 +/- 0.66 0.023% * 0.2354% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 11.66 +/- 0.51 0.013% * 0.2178% (0.92 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 18.80 +/- 0.20 0.001% * 0.1241% (0.53 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 99 18.60 +/- 0.70 0.001% * 0.0970% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 20.72 +/- 0.29 0.000% * 0.1889% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.95 +/- 0.86 0.000% * 0.1621% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 21.70 +/- 0.15 0.000% * 0.0886% (0.38 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1162 (1.33, 4.38, 58.15 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 174.5: * O T HG2 LYS+ 99 - HA LYS+ 99 2.70 +/- 0.21 98.970% * 98.2876% (1.00 7.08 174.50) = 99.999% kept T HG2 LYS+ 38 - HA LYS+ 99 7.81 +/- 0.44 0.211% * 0.2722% (0.98 0.02 0.02) = 0.001% HG LEU 98 - HA LYS+ 99 6.12 +/- 0.30 0.771% * 0.0618% (0.22 0.02 15.84) = 0.000% HB2 LEU 31 - HA LYS+ 99 10.99 +/- 0.75 0.027% * 0.2319% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 14.47 +/- 0.26 0.005% * 0.2016% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.65 +/- 0.47 0.004% * 0.1245% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 15.28 +/- 0.59 0.003% * 0.1572% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 15.98 +/- 1.05 0.003% * 0.0857% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 16.38 +/- 0.25 0.002% * 0.0947% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 18.90 +/- 0.47 0.001% * 0.1907% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 16.00 +/- 0.22 0.003% * 0.0428% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.52 +/- 0.80 0.000% * 0.2490% (0.90 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.72, residual support = 174.5: * T QE LYS+ 99 - HA LYS+ 99 4.07 +/- 0.19 96.276% * 99.1530% (1.00 5.72 174.50) = 99.992% kept T QE LYS+ 38 - HA LYS+ 99 8.89 +/- 0.50 0.981% * 0.3109% (0.90 0.02 0.02) = 0.003% T QE LYS+ 102 - HA LYS+ 99 8.75 +/- 0.59 1.111% * 0.2381% (0.69 0.02 0.92) = 0.003% HB2 PHE 97 - HA LYS+ 99 8.14 +/- 0.16 1.594% * 0.1425% (0.41 0.02 0.02) = 0.002% HB3 TRP 27 - HA LYS+ 99 15.25 +/- 0.67 0.038% * 0.1554% (0.45 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 174.5: * O T HA LYS+ 99 - HB2 LYS+ 99 2.83 +/- 0.22 82.462% * 98.7202% (1.00 7.00 174.50) = 99.985% kept HA LEU 40 - HB2 LYS+ 99 3.86 +/- 0.69 17.461% * 0.0703% (0.25 0.02 15.51) = 0.015% HA ASN 35 - HB2 LYS+ 99 9.46 +/- 0.58 0.069% * 0.2722% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 15.76 +/- 0.65 0.003% * 0.2447% (0.87 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 21.44 +/- 0.35 0.000% * 0.2356% (0.84 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 16.07 +/- 0.72 0.003% * 0.0382% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 22.39 +/- 0.39 0.000% * 0.2668% (0.95 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 18.78 +/- 0.44 0.001% * 0.0703% (0.25 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 21.19 +/- 1.29 0.001% * 0.0382% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 21.93 +/- 0.57 0.000% * 0.0435% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1165 (1.77, 1.77, 37.34 ppm): 1 diagonal assignment: * HB2 LYS+ 99 - HB2 LYS+ 99 (1.00) kept Peak 1166 (1.24, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 174.5: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.49 +/- 0.18 99.761% * 98.2977% (1.00 6.44 174.50) = 100.000% kept QG2 THR 39 - HB2 LYS+ 99 7.26 +/- 0.57 0.198% * 0.1974% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB2 LYS+ 99 10.46 +/- 0.97 0.027% * 0.1145% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 12.45 +/- 0.79 0.008% * 0.3024% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 15.84 +/- 0.86 0.002% * 0.2887% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 18.43 +/- 1.21 0.001% * 0.3045% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 15.91 +/- 0.30 0.002% * 0.1254% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 17.38 +/- 0.29 0.001% * 0.1974% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.71 +/- 0.39 0.001% * 0.0679% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 22.09 +/- 0.65 0.000% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.70, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 5.16, residual support = 174.5: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 88.672% * 26.0712% (0.41 4.97 174.50) = 73.773% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.60 +/- 0.38 11.310% * 72.6670% (1.00 5.69 174.50) = 26.227% kept QD LYS+ 102 - HB2 LYS+ 99 7.80 +/- 0.81 0.015% * 0.0568% (0.22 0.02 0.92) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 9.92 +/- 0.58 0.003% * 0.2547% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 12.97 +/- 0.69 0.001% * 0.2356% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 16.15 +/- 0.65 0.000% * 0.1049% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 17.85 +/- 0.40 0.000% * 0.1343% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 20.75 +/- 0.44 0.000% * 0.2044% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.49 +/- 0.81 0.000% * 0.1753% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 21.36 +/- 0.41 0.000% * 0.0958% (0.38 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1168 (1.33, 1.77, 37.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.08, residual support = 174.5: * O HG2 LYS+ 99 - HB2 LYS+ 99 3.00 +/- 0.10 99.083% * 98.2876% (1.00 7.08 174.50) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 6.83 +/- 0.39 0.784% * 0.0618% (0.22 0.02 15.84) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 10.02 +/- 0.46 0.077% * 0.2722% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 13.51 +/- 0.70 0.013% * 0.2320% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 14.66 +/- 0.36 0.007% * 0.2017% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 14.31 +/- 0.72 0.009% * 0.1572% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 14.68 +/- 0.65 0.008% * 0.1245% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 14.06 +/- 1.04 0.011% * 0.0857% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 16.81 +/- 0.32 0.003% * 0.0947% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.27 +/- 0.81 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 20.29 +/- 0.54 0.001% * 0.1908% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 16.72 +/- 0.36 0.003% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 174.5: * QE LYS+ 99 - HB2 LYS+ 99 3.11 +/- 0.55 98.053% * 99.1042% (1.00 5.41 174.50) = 99.996% kept HB2 PHE 97 - HB2 LYS+ 99 6.70 +/- 0.31 1.434% * 0.1507% (0.41 0.02 0.02) = 0.002% QE LYS+ 102 - HB2 LYS+ 99 8.34 +/- 0.67 0.417% * 0.2519% (0.69 0.02 0.92) = 0.001% QE LYS+ 38 - HB2 LYS+ 99 10.55 +/- 0.68 0.091% * 0.3288% (0.90 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LYS+ 99 17.07 +/- 0.77 0.005% * 0.1644% (0.45 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 174.4: * O T HA LYS+ 99 - HG3 LYS+ 99 3.16 +/- 0.39 68.919% * 97.7662% (1.00 6.44 174.50) = 99.968% kept HA LEU 40 - HG3 LYS+ 99 4.10 +/- 1.18 24.798% * 0.0757% (0.25 0.02 15.51) = 0.028% HA ASN 35 - HG3 LYS+ 38 5.07 +/- 0.58 5.594% * 0.0306% (0.10 0.02 0.02) = 0.003% HA ASN 35 - HG3 LYS+ 99 8.64 +/- 0.82 0.215% * 0.2929% (0.97 0.02 0.02) = 0.001% T HA LYS+ 99 - HG3 LYS+ 38 8.44 +/- 0.85 0.273% * 0.0317% (0.10 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 9.11 +/- 0.42 0.157% * 0.0079% (0.03 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 16.57 +/- 0.91 0.004% * 0.2632% (0.87 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 15.45 +/- 0.16 0.007% * 0.1231% (0.41 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 17.63 +/- 0.36 0.003% * 0.1188% (0.39 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 18.35 +/- 0.25 0.002% * 0.1164% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 16.08 +/- 1.25 0.004% * 0.0411% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 19.52 +/- 0.43 0.002% * 0.1028% (0.34 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 16.00 +/- 0.24 0.006% * 0.0307% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 23.52 +/- 0.45 0.001% * 0.2535% (0.84 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 24.31 +/- 0.72 0.000% * 0.2871% (0.95 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 20.41 +/- 0.83 0.001% * 0.0757% (0.25 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 19.93 +/- 0.24 0.001% * 0.0307% (0.10 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 20.70 +/- 1.58 0.001% * 0.0411% (0.14 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 25.28 +/- 0.45 0.000% * 0.1068% (0.35 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 23.46 +/- 0.99 0.000% * 0.0468% (0.15 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 16.76 +/- 0.75 0.004% * 0.0043% (0.01 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 21.51 +/- 0.46 0.001% * 0.0190% (0.06 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 23.76 +/- 0.83 0.001% * 0.0275% (0.09 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 21.99 +/- 0.28 0.001% * 0.0167% (0.05 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 18.86 +/- 2.25 0.003% * 0.0043% (0.01 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 27.56 +/- 1.84 0.000% * 0.0167% (0.05 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 30.72 +/- 0.51 0.000% * 0.0300% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 31.57 +/- 0.79 0.000% * 0.0265% (0.09 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 27.01 +/- 0.52 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 29.16 +/- 0.50 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1172 (1.24, 1.24, 26.01 ppm): 3 diagonal assignments: * HG3 LYS+ 99 - HG3 LYS+ 99 (1.00) kept HG12 ILE 89 - HG12 ILE 89 (0.17) kept HG3 LYS+ 38 - HG3 LYS+ 38 (0.04) kept Peak 1175 (3.01, 1.24, 26.01 ppm): 15 chemical-shift based assignments, quality = 0.894, support = 4.89, residual support = 178.6: * O T QE LYS+ 99 - HG3 LYS+ 99 2.81 +/- 0.54 37.762% * 91.1717% (1.00 4.97 174.50) = 88.340% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.48 +/- 0.25 62.056% * 7.3219% (0.09 4.26 209.30) = 11.659% kept T QE LYS+ 38 - HG3 LYS+ 99 8.91 +/- 0.83 0.032% * 0.3291% (0.90 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 99 9.02 +/- 1.12 0.040% * 0.2521% (0.69 0.02 0.92) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.01 +/- 0.31 0.024% * 0.1509% (0.41 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 8.81 +/- 1.17 0.066% * 0.0383% (0.10 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.30 +/- 0.22 0.007% * 0.0667% (0.18 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 11.59 +/- 0.19 0.006% * 0.0612% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 13.83 +/- 0.92 0.002% * 0.1022% (0.28 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 13.19 +/- 1.61 0.004% * 0.0263% (0.07 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 16.51 +/- 0.50 0.001% * 0.1488% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 18.04 +/- 1.07 0.000% * 0.1645% (0.45 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 20.89 +/- 0.61 0.000% * 0.1335% (0.36 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.50 +/- 0.76 0.001% * 0.0157% (0.04 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 18.55 +/- 0.53 0.000% * 0.0172% (0.05 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 0.999, support = 5.81, residual support = 174.4: * T HA LYS+ 99 - QD LYS+ 99 4.04 +/- 0.41 55.206% * 96.9995% (1.00 5.82 174.50) = 99.927% kept HA LEU 40 - QD LYS+ 99 4.24 +/- 0.65 43.799% * 0.0832% (0.25 0.02 15.51) = 0.068% HA ASN 35 - QD LYS+ 99 9.07 +/- 0.67 0.485% * 0.3219% (0.97 0.02 0.02) = 0.003% T HA LYS+ 99 - QD LYS+ 106 10.76 +/- 0.66 0.189% * 0.2686% (0.81 0.02 0.02) = 0.001% T HA LEU 123 - QD LYS+ 99 13.35 +/- 0.67 0.050% * 0.2893% (0.87 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 14.15 +/- 0.82 0.036% * 0.2243% (0.67 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 11.80 +/- 0.67 0.110% * 0.0670% (0.20 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 15.05 +/- 0.93 0.025% * 0.2592% (0.78 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 106 17.01 +/- 0.77 0.012% * 0.2540% (0.76 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 17.63 +/- 0.54 0.009% * 0.2330% (0.70 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 14.36 +/- 0.75 0.029% * 0.0451% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 20.26 +/- 0.58 0.004% * 0.2786% (0.84 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 16.53 +/- 0.68 0.014% * 0.0670% (0.20 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 21.25 +/- 0.52 0.003% * 0.3155% (0.95 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 17.46 +/- 0.50 0.009% * 0.0832% (0.25 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 18.57 +/- 1.32 0.007% * 0.0451% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 19.46 +/- 0.78 0.005% * 0.0414% (0.12 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 20.34 +/- 0.53 0.004% * 0.0515% (0.15 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 20.33 +/- 0.84 0.004% * 0.0363% (0.11 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 25.65 +/- 1.17 0.001% * 0.0363% (0.11 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 174.5: * O HG2 LYS+ 99 - QD LYS+ 99 2.36 +/- 0.16 99.240% * 96.0897% (1.00 5.87 174.50) = 99.999% kept QB ALA 88 - QD LYS+ 106 6.38 +/- 0.83 0.322% * 0.1915% (0.58 0.02 0.02) = 0.001% HG2 LYS+ 38 - QD LYS+ 99 8.55 +/- 0.64 0.049% * 0.3211% (0.98 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 7.24 +/- 1.33 0.246% * 0.0587% (0.18 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.36 +/- 0.58 0.062% * 0.0729% (0.22 0.02 15.84) = 0.000% T HG2 LYS+ 111 - QD LYS+ 106 11.68 +/- 1.10 0.009% * 0.2365% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.25 +/- 0.59 0.006% * 0.2638% (0.81 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 10.82 +/- 0.92 0.013% * 0.0900% (0.27 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 11.45 +/- 1.06 0.011% * 0.1011% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 12.03 +/- 1.21 0.008% * 0.1183% (0.36 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 13.60 +/- 0.65 0.003% * 0.2736% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 13.56 +/- 0.60 0.003% * 0.1855% (0.57 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 10.60 +/- 0.98 0.015% * 0.0407% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 14.90 +/- 1.18 0.002% * 0.2203% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 14.02 +/- 0.69 0.003% * 0.1493% (0.46 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 15.10 +/- 0.39 0.002% * 0.2379% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 14.78 +/- 0.78 0.002% * 0.1469% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.27 +/- 1.25 0.002% * 0.1812% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 17.01 +/- 0.91 0.001% * 0.2585% (0.79 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 16.86 +/- 0.37 0.001% * 0.1117% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 16.50 +/- 0.80 0.001% * 0.0814% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 20.78 +/- 0.82 0.000% * 0.2938% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 20.27 +/- 0.49 0.000% * 0.2250% (0.69 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 16.87 +/- 0.32 0.001% * 0.0505% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 174.5: * O T HG3 LYS+ 99 - QD LYS+ 99 2.33 +/- 0.16 99.240% * 96.0395% (1.00 5.27 174.50) = 99.998% kept QG2 THR 39 - QD LYS+ 99 5.93 +/- 0.61 0.507% * 0.2356% (0.65 0.02 0.02) = 0.001% T HG12 ILE 89 - QD LYS+ 106 7.88 +/- 1.14 0.121% * 0.1205% (0.33 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 8.74 +/- 0.60 0.045% * 0.1897% (0.52 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 99 8.71 +/- 0.99 0.053% * 0.1367% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.56 +/- 1.07 0.008% * 0.3609% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 11.81 +/- 0.66 0.006% * 0.2932% (0.81 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 14.96 +/- 0.85 0.002% * 0.3445% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.72 +/- 0.63 0.003% * 0.1897% (0.52 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 15.63 +/- 1.57 0.001% * 0.2925% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 12.87 +/- 1.02 0.004% * 0.1000% (0.27 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 12.38 +/- 0.72 0.005% * 0.0653% (0.18 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 17.14 +/- 1.02 0.001% * 0.2906% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 18.13 +/- 0.95 0.000% * 0.3633% (1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 17.34 +/- 0.40 0.001% * 0.2356% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 18.21 +/- 1.19 0.001% * 0.2774% (0.76 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 16.62 +/- 0.37 0.001% * 0.1497% (0.41 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 16.14 +/- 0.48 0.001% * 0.0811% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 17.73 +/- 1.02 0.001% * 0.1100% (0.30 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 21.47 +/- 0.68 0.000% * 0.1242% (0.34 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1181 (3.01, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.64, residual support = 174.5: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.03 99.625% * 97.8033% (1.00 4.64 174.50) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 5.96 +/- 0.50 0.210% * 0.1394% (0.33 0.02 11.69) = 0.000% T QE LYS+ 102 - QD LYS+ 106 7.49 +/- 0.91 0.067% * 0.2329% (0.55 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 99 8.69 +/- 1.00 0.028% * 0.3777% (0.90 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 99 8.61 +/- 0.97 0.026% * 0.2893% (0.69 0.02 0.92) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.82 +/- 0.45 0.038% * 0.1732% (0.41 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.19 +/- 0.73 0.004% * 0.3391% (0.81 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 16.69 +/- 0.90 0.000% * 0.3041% (0.72 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.39 +/- 1.20 0.001% * 0.1520% (0.36 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.08 +/- 0.60 0.000% * 0.1888% (0.45 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.78, support = 4.85, residual support = 127.9: * T HA LYS+ 99 - QE LYS+ 99 4.07 +/- 0.19 21.466% * 86.7041% (1.00 5.72 174.50) = 70.715% kept HA LEU 40 - QE LYS+ 99 3.29 +/- 0.43 74.087% * 10.3983% (0.25 2.75 15.51) = 29.269% kept HA ASN 35 - QE LYS+ 38 5.78 +/- 0.62 3.487% * 0.0789% (0.26 0.02 0.02) = 0.010% HA ASN 35 - QE LYS+ 99 8.91 +/- 0.95 0.193% * 0.2926% (0.97 0.02 0.02) = 0.002% T HA LYS+ 99 - QE LYS+ 102 8.75 +/- 0.59 0.252% * 0.2067% (0.68 0.02 0.92) = 0.002% T HA LYS+ 99 - QE LYS+ 38 8.89 +/- 0.50 0.203% * 0.0818% (0.27 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 102 11.90 +/- 1.19 0.046% * 0.1995% (0.66 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 99 12.61 +/- 0.84 0.032% * 0.2630% (0.87 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 11.00 +/- 0.70 0.061% * 0.0516% (0.17 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.75 +/- 0.34 0.120% * 0.0204% (0.07 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 12.75 +/- 0.58 0.022% * 0.0410% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 19.94 +/- 0.83 0.002% * 0.2532% (0.84 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 20.27 +/- 0.63 0.002% * 0.2868% (0.95 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 16.35 +/- 0.61 0.006% * 0.0756% (0.25 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 19.96 +/- 1.15 0.002% * 0.1793% (0.59 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.18 +/- 1.05 0.001% * 0.1727% (0.57 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 17.04 +/- 1.36 0.004% * 0.0410% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 19.06 +/- 0.55 0.002% * 0.0468% (0.15 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 24.23 +/- 0.63 0.001% * 0.1956% (0.65 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 22.42 +/- 1.21 0.001% * 0.0709% (0.23 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 16.71 +/- 0.63 0.005% * 0.0111% (0.04 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 22.35 +/- 0.70 0.001% * 0.0516% (0.17 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 18.39 +/- 2.07 0.003% * 0.0111% (0.04 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 21.88 +/- 0.67 0.001% * 0.0280% (0.09 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 29.08 +/- 0.33 0.000% * 0.0774% (0.26 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 25.44 +/- 0.65 0.000% * 0.0319% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 29.49 +/- 0.65 0.000% * 0.0683% (0.23 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 26.24 +/- 1.27 0.000% * 0.0280% (0.09 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 25.76 +/- 0.48 0.000% * 0.0204% (0.07 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 27.77 +/- 0.42 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.664, support = 4.93, residual support = 174.5: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 78.638% * 26.0374% (0.41 4.64 174.50) = 57.139% kept HB3 LYS+ 99 - QE LYS+ 99 2.86 +/- 0.64 21.228% * 72.3493% (1.00 5.31 174.50) = 42.860% kept HB3 LYS+ 99 - QE LYS+ 102 8.75 +/- 1.03 0.023% * 0.1860% (0.68 0.02 0.92) = 0.000% T QD LYS+ 106 - QE LYS+ 102 7.49 +/- 0.91 0.054% * 0.0698% (0.26 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.61 +/- 0.97 0.021% * 0.0765% (0.28 0.02 0.92) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.69 +/- 1.00 0.022% * 0.0303% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 10.19 +/- 0.75 0.007% * 0.0736% (0.27 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.19 +/- 0.73 0.003% * 0.1024% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 12.38 +/- 0.34 0.002% * 0.0607% (0.22 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 16.21 +/- 0.62 0.000% * 0.2673% (0.98 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 16.17 +/- 0.90 0.000% * 0.1422% (0.52 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 18.19 +/- 0.50 0.000% * 0.2084% (0.76 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 19.83 +/- 0.55 0.000% * 0.1823% (0.67 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.08 +/- 0.71 0.000% * 0.0414% (0.15 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 16.69 +/- 0.90 0.000% * 0.0276% (0.10 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.43 +/- 0.28 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 22.62 +/- 0.59 0.000% * 0.0562% (0.21 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 24.17 +/- 0.41 0.000% * 0.0721% (0.26 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1190 (1.24, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.888, support = 4.88, residual support = 178.8: * O T HG3 LYS+ 99 - QE LYS+ 99 2.81 +/- 0.54 37.124% * 88.1728% (1.00 4.97 174.50) = 87.561% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.48 +/- 0.25 60.634% * 7.6613% (0.10 4.26 209.30) = 12.426% kept QG2 THR 39 - QE LYS+ 99 4.72 +/- 0.61 2.020% * 0.2296% (0.65 0.02 0.02) = 0.012% T HG3 LYS+ 99 - QE LYS+ 102 9.02 +/- 1.12 0.038% * 0.2420% (0.68 0.02 0.92) = 0.000% T HG3 LYS+ 38 - QE LYS+ 99 8.81 +/- 1.17 0.062% * 0.1332% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 10.17 +/- 1.16 0.018% * 0.3517% (0.99 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.97 +/- 0.48 0.052% * 0.0619% (0.17 0.02 15.40) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 8.91 +/- 0.83 0.031% * 0.0957% (0.27 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 13.52 +/- 0.68 0.002% * 0.3357% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.85 +/- 0.71 0.003% * 0.1566% (0.44 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 13.19 +/- 1.61 0.004% * 0.0908% (0.26 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 12.94 +/- 0.98 0.003% * 0.0949% (0.27 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 13.83 +/- 0.92 0.002% * 0.0995% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.01 +/- 0.83 0.001% * 0.3541% (1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 15.44 +/- 0.75 0.001% * 0.1566% (0.44 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 17.17 +/- 0.62 0.000% * 0.2296% (0.65 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 17.92 +/- 0.68 0.000% * 0.2399% (0.68 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 16.51 +/- 0.50 0.001% * 0.1459% (0.41 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 15.34 +/- 0.54 0.001% * 0.0790% (0.22 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 17.01 +/- 0.63 0.001% * 0.0906% (0.26 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 20.56 +/- 0.63 0.000% * 0.2289% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 20.90 +/- 0.85 0.000% * 0.2415% (0.68 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 18.38 +/- 0.49 0.000% * 0.0539% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 21.09 +/- 0.74 0.000% * 0.1210% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 21.00 +/- 1.11 0.000% * 0.0826% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 22.23 +/- 0.45 0.000% * 0.0955% (0.27 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 20.89 +/- 0.61 0.000% * 0.0394% (0.11 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 22.74 +/- 0.48 0.000% * 0.0619% (0.17 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 22.23 +/- 0.29 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.48 +/- 0.68 0.000% * 0.0327% (0.09 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB2 GLU- 100 - HA GLU- 100 2.99 +/- 0.08 98.153% * 98.4204% (1.00 4.26 75.90) = 99.999% kept T HB2 GLU- 100 - HA LYS+ 38 6.14 +/- 0.75 1.586% * 0.0279% (0.06 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 100 10.69 +/- 0.22 0.047% * 0.4140% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 11.19 +/- 0.67 0.041% * 0.1284% (0.28 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 8.92 +/- 0.49 0.149% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 12.16 +/- 0.27 0.023% * 0.0250% (0.05 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 23.43 +/- 0.49 0.000% * 0.2614% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 25.98 +/- 0.39 0.000% * 0.4525% (0.98 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 29.00 +/- 0.39 0.000% * 0.2070% (0.45 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.70 +/- 0.56 0.001% * 0.0158% (0.03 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 27.34 +/- 0.43 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 28.49 +/- 0.33 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HB3 GLU- 100 - HA GLU- 100 2.38 +/- 0.09 98.489% * 96.9116% (1.00 4.26 75.90) = 100.000% kept T HB3 GLU- 100 - HA LYS+ 38 5.22 +/- 1.01 1.482% * 0.0275% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 100 13.08 +/- 0.67 0.004% * 0.4506% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 15.52 +/- 0.62 0.001% * 0.4196% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 10.86 +/- 0.18 0.011% * 0.0272% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 15.60 +/- 0.93 0.001% * 0.1012% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 19.33 +/- 0.74 0.000% * 0.2574% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.35 +/- 0.19 0.003% * 0.0254% (0.06 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 23.07 +/- 0.43 0.000% * 0.4506% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 22.60 +/- 0.60 0.000% * 0.3943% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 22.77 +/- 0.29 0.000% * 0.2213% (0.49 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 12.84 +/- 0.67 0.004% * 0.0061% (0.01 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 21.92 +/- 0.52 0.000% * 0.1012% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 17.02 +/- 0.71 0.001% * 0.0156% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.59 +/- 0.70 0.000% * 0.1264% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 33.20 +/- 0.37 0.000% * 0.3640% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 23.93 +/- 0.49 0.000% * 0.0272% (0.06 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 19.56 +/- 0.33 0.000% * 0.0061% (0.01 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 24.62 +/- 0.43 0.000% * 0.0238% (0.05 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 23.09 +/- 0.23 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.21 +/- 0.60 0.000% * 0.0076% (0.02 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 33.25 +/- 0.36 0.000% * 0.0220% (0.05 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1197 (2.23, 3.81, 57.72 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HG2 GLU- 100 - HA GLU- 100 2.92 +/- 0.31 77.715% * 98.1354% (1.00 4.73 75.90) = 99.993% kept T HG2 GLU- 100 - HA LYS+ 38 4.13 +/- 1.05 22.226% * 0.0251% (0.06 0.02 0.02) = 0.007% HB2 MET 96 - HA GLU- 100 13.21 +/- 0.38 0.010% * 0.3014% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 15.14 +/- 0.23 0.004% * 0.3600% (0.87 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 13.33 +/- 0.32 0.009% * 0.1281% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 17.27 +/- 0.76 0.002% * 0.1558% (0.38 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 12.01 +/- 0.16 0.016% * 0.0077% (0.02 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.24 +/- 0.29 0.006% * 0.0182% (0.04 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.45 +/- 1.14 0.001% * 0.1035% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 25.17 +/- 0.53 0.000% * 0.4113% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 23.57 +/- 0.63 0.000% * 0.2020% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.03 +/- 0.43 0.002% * 0.0218% (0.05 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 14.79 +/- 0.20 0.005% * 0.0094% (0.02 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 21.76 +/- 0.88 0.000% * 0.0727% (0.18 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.22 +/- 1.10 0.002% * 0.0063% (0.02 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 24.57 +/- 0.56 0.000% * 0.0249% (0.06 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 19.94 +/- 0.49 0.001% * 0.0044% (0.01 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 24.33 +/- 0.63 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB2 GLU- 100 2.99 +/- 0.08 98.408% * 98.7897% (1.00 4.26 75.90) = 99.998% kept T HA LYS+ 38 - HB2 GLU- 100 6.14 +/- 0.75 1.590% * 0.1032% (0.22 0.02 0.02) = 0.002% HA VAL 83 - HB2 GLU- 100 20.45 +/- 0.64 0.001% * 0.4624% (1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB2 GLU- 100 28.93 +/- 0.64 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYSS 53 - HB2 GLU- 100 29.01 +/- 1.04 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 94.0293% (1.00 2.00 75.90) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 15.15 +/- 0.54 0.000% * 0.9320% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 17.58 +/- 0.51 0.000% * 0.8680% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 16.59 +/- 0.87 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 19.75 +/- 0.95 0.000% * 0.5324% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 22.31 +/- 0.78 0.000% * 0.9320% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 22.51 +/- 0.90 0.000% * 0.8156% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 23.49 +/- 0.68 0.000% * 0.4577% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 23.17 +/- 0.50 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.31 +/- 1.01 0.000% * 0.2614% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 33.77 +/- 0.73 0.000% * 0.7529% (0.80 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB2 GLU- 100 3.03 +/- 0.04 99.966% * 97.4908% (1.00 3.25 75.90) = 100.000% kept HB2 ASP- 105 - HB2 GLU- 100 14.51 +/- 1.02 0.009% * 0.5207% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLU- 100 14.09 +/- 0.69 0.010% * 0.4359% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 13.84 +/- 0.41 0.011% * 0.1853% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 19.67 +/- 0.63 0.001% * 0.2253% (0.38 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 20.52 +/- 1.00 0.001% * 0.1497% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.83 +/- 0.75 0.000% * 0.5950% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 24.54 +/- 0.98 0.000% * 0.2922% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 24.19 +/- 0.78 0.000% * 0.1051% (0.18 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.06 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.9: * O T HA GLU- 100 - HB3 GLU- 100 2.38 +/- 0.09 98.517% * 98.7897% (1.00 4.26 75.90) = 99.998% kept T HA LYS+ 38 - HB3 GLU- 100 5.22 +/- 1.01 1.483% * 0.1032% (0.22 0.02 0.02) = 0.002% HA VAL 83 - HB3 GLU- 100 20.48 +/- 0.56 0.000% * 0.4624% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 29.81 +/- 0.32 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYSS 53 - HB3 GLU- 100 29.71 +/- 0.72 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1203 (2.37, 2.04, 29.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.9: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.998% * 96.9278% (1.00 2.00 75.90) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.64 +/- 0.27 0.001% * 0.8693% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 12.49 +/- 0.99 0.001% * 0.2695% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 26.59 +/- 0.43 0.000% * 0.9501% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 25.14 +/- 0.52 0.000% * 0.5488% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 30.09 +/- 0.38 0.000% * 0.4346% (0.45 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.04, 2.04, 29.04 ppm): 1 diagonal assignment: * HB3 GLU- 100 - HB3 GLU- 100 (1.00) kept Peak 1205 (2.23, 2.04, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HG2 GLU- 100 - HB3 GLU- 100 2.43 +/- 0.10 99.993% * 97.4908% (1.00 3.25 75.90) = 100.000% kept HB2 MET 96 - HB3 GLU- 100 14.78 +/- 0.23 0.002% * 0.4359% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.82 +/- 0.54 0.001% * 0.5207% (0.87 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 100 14.34 +/- 0.45 0.002% * 0.1853% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 19.05 +/- 0.95 0.000% * 0.2253% (0.38 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 20.64 +/- 1.11 0.000% * 0.1497% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 27.04 +/- 0.56 0.000% * 0.5950% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 25.19 +/- 0.60 0.000% * 0.2922% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 23.61 +/- 1.00 0.000% * 0.1051% (0.18 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 75.9: * O T HA GLU- 100 - HG2 GLU- 100 2.92 +/- 0.31 77.760% * 98.9076% (1.00 4.73 75.90) = 99.973% kept T HA LYS+ 38 - HG2 GLU- 100 4.13 +/- 1.05 22.240% * 0.0931% (0.22 0.02 0.02) = 0.027% HA VAL 83 - HG2 GLU- 100 20.87 +/- 0.88 0.001% * 0.4173% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 28.46 +/- 0.68 0.000% * 0.4100% (0.98 0.02 0.02) = 0.000% HB2 CYSS 53 - HG2 GLU- 100 28.82 +/- 0.87 0.000% * 0.1720% (0.41 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB2 GLU- 100 - HG2 GLU- 100 3.03 +/- 0.04 99.924% * 98.0857% (1.00 3.25 75.90) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.87 +/- 0.40 0.048% * 0.5417% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 12.29 +/- 1.10 0.027% * 0.1679% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 25.73 +/- 0.43 0.000% * 0.5920% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.83 +/- 0.84 0.000% * 0.3419% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 28.55 +/- 0.66 0.000% * 0.2708% (0.45 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 75.9: * O T HB3 GLU- 100 - HG2 GLU- 100 2.43 +/- 0.10 99.991% * 96.2372% (1.00 3.25 75.90) = 100.000% kept HB2 GLN 30 - HG2 GLU- 100 13.81 +/- 1.12 0.004% * 0.5873% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 16.27 +/- 1.12 0.001% * 0.5470% (0.92 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 14.63 +/- 1.08 0.002% * 0.1319% (0.22 0.02 0.02) = 0.000% T HB3 PRO 68 - HG2 GLU- 100 17.86 +/- 1.16 0.001% * 0.3355% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 22.37 +/- 0.52 0.000% * 0.5873% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 23.60 +/- 0.49 0.000% * 0.5140% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 23.49 +/- 0.71 0.000% * 0.2884% (0.49 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 21.51 +/- 1.05 0.000% * 0.1319% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 26.09 +/- 0.70 0.000% * 0.1648% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 33.62 +/- 0.71 0.000% * 0.4745% (0.80 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.6261% (1.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 20.13 +/- 0.86 0.000% * 0.3739% (0.38 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.998% * 95.5020% (1.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 11.30 +/- 1.18 0.002% * 0.9034% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 14.77 +/- 2.48 0.000% * 0.7647% (0.80 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 20.34 +/- 2.25 0.000% * 0.6560% (0.69 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.85 +/- 0.73 0.000% * 0.7977% (0.84 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 21.59 +/- 1.06 0.000% * 0.9217% (0.97 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 21.74 +/- 2.53 0.000% * 0.1890% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 31.29 +/- 0.51 0.000% * 0.2655% (0.28 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.2: * O T QB LYS+ 102 - HA LYS+ 102 2.37 +/- 0.08 98.503% * 98.3862% (1.00 6.31 159.20) = 99.998% kept HG12 ILE 103 - HA LYS+ 102 4.86 +/- 0.39 1.485% * 0.1063% (0.34 0.02 22.56) = 0.002% T HB VAL 41 - HA LYS+ 102 11.13 +/- 0.98 0.010% * 0.1517% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 15.07 +/- 0.42 0.002% * 0.3007% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.46 +/- 0.44 0.000% * 0.2141% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.64 +/- 0.31 0.000% * 0.3055% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 21.99 +/- 0.16 0.000% * 0.2877% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.39 +/- 0.60 0.000% * 0.1517% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 22.03 +/- 0.58 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 26.04 +/- 0.37 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.2: * O T HG2 LYS+ 102 - HA LYS+ 102 3.27 +/- 0.43 99.743% * 97.7074% (1.00 5.75 159.20) = 99.999% kept HG LEU 40 - HA LYS+ 102 9.81 +/- 0.77 0.203% * 0.2721% (0.80 0.02 0.02) = 0.001% HG LEU 73 - HA LYS+ 102 14.42 +/- 0.62 0.017% * 0.3331% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 16.80 +/- 1.28 0.007% * 0.2334% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 16.91 +/- 0.66 0.007% * 0.2334% (0.69 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.67 +/- 1.14 0.003% * 0.2948% (0.87 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.67 +/- 0.40 0.003% * 0.2721% (0.80 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.70 +/- 0.57 0.007% * 0.0847% (0.25 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 21.06 +/- 0.45 0.002% * 0.1788% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.52 +/- 0.21 0.003% * 0.1049% (0.31 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 20.76 +/- 1.08 0.002% * 0.1159% (0.34 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 20.79 +/- 1.28 0.002% * 0.0847% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.63 +/- 0.64 0.002% * 0.0847% (0.25 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.2: * O T HG3 LYS+ 102 - HA LYS+ 102 3.06 +/- 0.70 89.807% * 96.8530% (1.00 5.05 159.20) = 99.984% kept QB LEU 98 - HA LYS+ 102 4.87 +/- 0.25 9.151% * 0.1308% (0.34 0.02 0.59) = 0.014% T HG3 LYS+ 106 - HA LYS+ 102 8.39 +/- 0.17 0.370% * 0.3628% (0.95 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 7.68 +/- 0.43 0.627% * 0.1066% (0.28 0.02 0.59) = 0.001% HB VAL 42 - HA LYS+ 102 13.74 +/- 0.36 0.019% * 0.3759% (0.98 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 16.35 +/- 0.63 0.006% * 0.3827% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 16.71 +/- 0.83 0.005% * 0.3628% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 15.68 +/- 0.37 0.008% * 0.1439% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 18.37 +/- 1.02 0.004% * 0.0759% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 24.43 +/- 0.43 0.001% * 0.3759% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 21.43 +/- 0.19 0.001% * 0.1577% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.06 +/- 0.42 0.001% * 0.3801% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 24.87 +/- 1.91 0.001% * 0.2326% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.12 +/- 0.33 0.001% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.2: * T QD LYS+ 102 - HA LYS+ 102 2.82 +/- 0.72 98.850% * 97.4737% (1.00 5.05 159.20) = 99.999% kept QD LYS+ 106 - HA LYS+ 102 7.67 +/- 0.67 0.554% * 0.0962% (0.25 0.02 0.02) = 0.001% QD LYS+ 99 - HA LYS+ 102 7.79 +/- 0.50 0.496% * 0.0859% (0.22 0.02 0.92) = 0.000% QD LYS+ 38 - HA LYS+ 102 10.77 +/- 1.24 0.075% * 0.3091% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.88 +/- 0.72 0.010% * 0.2031% (0.53 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 15.24 +/- 0.48 0.008% * 0.1587% (0.41 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 17.91 +/- 0.64 0.003% * 0.2497% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 20.64 +/- 0.62 0.001% * 0.3563% (0.92 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.12 +/- 0.39 0.001% * 0.2185% (0.57 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.07 +/- 0.16 0.001% * 0.3651% (0.95 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 22.87 +/- 0.97 0.001% * 0.2651% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.61 +/- 0.33 0.001% * 0.2185% (0.57 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.2: * T QE LYS+ 102 - HA LYS+ 102 3.00 +/- 0.37 99.797% * 99.3665% (1.00 5.05 159.20) = 99.999% kept T QE LYS+ 99 - HA LYS+ 102 8.90 +/- 0.37 0.171% * 0.2703% (0.69 0.02 0.92) = 0.000% T QE LYS+ 38 - HA LYS+ 102 11.97 +/- 0.91 0.032% * 0.3632% (0.92 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.2: * O T HA LYS+ 102 - QB LYS+ 102 2.37 +/- 0.08 99.980% * 98.6749% (1.00 6.31 159.20) = 100.000% kept T HA LYS+ 102 - HB VAL 41 11.13 +/- 0.98 0.010% * 0.1404% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 12.87 +/- 0.28 0.004% * 0.1173% (0.38 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 12.85 +/- 0.28 0.004% * 0.0278% (0.09 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 18.89 +/- 0.58 0.000% * 0.1521% (0.49 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 21.32 +/- 0.69 0.000% * 0.2611% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 18.46 +/- 1.21 0.000% * 0.0684% (0.22 0.02 0.02) = 0.000% HA CYSS 50 - HB VAL 41 21.22 +/- 0.82 0.000% * 0.0630% (0.20 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 21.22 +/- 0.53 0.000% * 0.0619% (0.20 0.02 0.02) = 0.000% HA CYSS 50 - QB LYS+ 102 24.51 +/- 0.30 0.000% * 0.1401% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.72 +/- 0.32 0.000% * 0.2022% (0.65 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.47 +/- 0.74 0.000% * 0.0908% (0.29 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.2: * O T HG2 LYS+ 102 - QB LYS+ 102 2.31 +/- 0.13 97.874% * 96.2932% (1.00 5.31 159.20) = 99.996% kept HG LEU 73 - HB VAL 41 4.85 +/- 0.63 1.643% * 0.1596% (0.44 0.02 1.26) = 0.003% HG LEU 40 - HB VAL 41 6.39 +/- 0.78 0.368% * 0.1304% (0.36 0.02 18.57) = 0.001% HG LEU 40 - QB LYS+ 102 8.77 +/- 1.37 0.050% * 0.2902% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 10.24 +/- 0.74 0.016% * 0.1119% (0.31 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 11.29 +/- 0.89 0.009% * 0.1119% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 9.97 +/- 1.14 0.020% * 0.0406% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HB VAL 41 12.91 +/- 1.53 0.005% * 0.1628% (0.45 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 14.14 +/- 0.74 0.002% * 0.3552% (0.98 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 14.81 +/- 1.48 0.002% * 0.2490% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 15.07 +/- 1.00 0.001% * 0.2490% (0.69 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 14.95 +/- 1.00 0.002% * 0.1413% (0.39 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.29 +/- 0.95 0.001% * 0.3144% (0.87 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 14.16 +/- 0.65 0.002% * 0.0904% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.72 +/- 0.53 0.001% * 0.2902% (0.80 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.95 +/- 0.42 0.001% * 0.0857% (0.24 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 14.67 +/- 0.85 0.002% * 0.0555% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 17.46 +/- 0.92 0.001% * 0.1304% (0.36 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 19.10 +/- 0.45 0.000% * 0.1907% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 18.00 +/- 0.35 0.000% * 0.1119% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 16.95 +/- 0.85 0.001% * 0.0503% (0.14 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 20.31 +/- 0.91 0.000% * 0.1236% (0.34 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 19.50 +/- 1.46 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 19.35 +/- 0.72 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 17.59 +/- 0.59 0.001% * 0.0406% (0.11 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 19.78 +/- 1.24 0.000% * 0.0406% (0.11 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.38, 1.81, 34.65 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.2: * O T HG3 LYS+ 102 - QB LYS+ 102 2.38 +/- 0.18 94.426% * 95.0580% (1.00 4.75 159.20) = 99.995% kept T QB LEU 98 - HB VAL 41 4.92 +/- 0.83 2.331% * 0.0614% (0.15 0.02 14.90) = 0.002% HG LEU 98 - HB VAL 41 5.49 +/- 1.15 1.819% * 0.0500% (0.12 0.02 14.90) = 0.001% QB LEU 98 - QB LYS+ 102 5.80 +/- 0.45 0.568% * 0.1366% (0.34 0.02 0.59) = 0.001% T HB VAL 42 - HB VAL 41 6.35 +/- 0.32 0.295% * 0.1764% (0.44 0.02 24.18) = 0.001% T HG3 LYS+ 33 - HB VAL 41 7.37 +/- 1.40 0.220% * 0.1702% (0.43 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 7.10 +/- 0.43 0.167% * 0.1795% (0.45 0.02 1.26) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.08 +/- 0.69 0.074% * 0.3788% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 8.28 +/- 0.53 0.064% * 0.1113% (0.28 0.02 0.59) = 0.000% T HB VAL 42 - QB LYS+ 102 12.90 +/- 0.53 0.004% * 0.3925% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 12.23 +/- 1.32 0.007% * 0.1702% (0.43 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 13.20 +/- 1.63 0.005% * 0.1799% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 15.73 +/- 1.42 0.001% * 0.3788% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 15.97 +/- 0.71 0.001% * 0.3995% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 13.14 +/- 0.88 0.004% * 0.0675% (0.17 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 15.43 +/- 0.32 0.001% * 0.1503% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 16.18 +/- 0.65 0.001% * 0.1764% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 12.15 +/- 0.35 0.006% * 0.0278% (0.07 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 16.50 +/- 2.35 0.001% * 0.1091% (0.27 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 15.32 +/- 0.95 0.002% * 0.0792% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 16.66 +/- 0.87 0.001% * 0.0740% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 21.99 +/- 0.68 0.000% * 0.3925% (0.98 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.46 +/- 0.67 0.000% * 0.3969% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 20.19 +/- 0.26 0.000% * 0.1646% (0.41 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 22.50 +/- 1.80 0.000% * 0.2429% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 18.16 +/- 0.94 0.001% * 0.0356% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 23.92 +/- 0.93 0.000% * 0.1783% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 20.12 +/- 0.42 0.000% * 0.0618% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.2: * O T QD LYS+ 102 - QB LYS+ 102 2.27 +/- 0.33 98.862% * 95.9829% (1.00 4.75 159.20) = 99.999% kept QD LYS+ 99 - QB LYS+ 102 6.17 +/- 1.00 0.550% * 0.0900% (0.22 0.02 0.92) = 0.001% HB2 LEU 73 - HB VAL 41 6.55 +/- 0.53 0.251% * 0.0747% (0.18 0.02 1.26) = 0.000% QD LYS+ 106 - QB LYS+ 102 7.47 +/- 1.06 0.184% * 0.1008% (0.25 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 102 9.50 +/- 1.88 0.053% * 0.3238% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 8.39 +/- 0.67 0.055% * 0.0404% (0.10 0.02 0.02) = 0.000% T QD LYS+ 38 - HB VAL 41 10.32 +/- 0.54 0.015% * 0.1455% (0.36 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 12.45 +/- 1.19 0.007% * 0.1817% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 12.65 +/- 0.76 0.005% * 0.2127% (0.53 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.69 +/- 0.99 0.003% * 0.1175% (0.29 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 11.99 +/- 1.50 0.008% * 0.0453% (0.11 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 14.97 +/- 0.54 0.002% * 0.1662% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 17.41 +/- 0.67 0.001% * 0.3732% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 17.88 +/- 0.52 0.001% * 0.2616% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 15.55 +/- 1.08 0.001% * 0.0956% (0.24 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 16.33 +/- 0.64 0.001% * 0.1029% (0.25 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 18.49 +/- 0.84 0.000% * 0.1719% (0.43 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 17.48 +/- 1.06 0.001% * 0.1029% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.72 +/- 1.21 0.000% * 0.2777% (0.69 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.53 +/- 0.32 0.000% * 0.3825% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.10 +/- 0.43 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 21.16 +/- 0.60 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 20.57 +/- 0.66 0.000% * 0.1677% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 23.38 +/- 1.24 0.000% * 0.1248% (0.31 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.2: * T QE LYS+ 102 - QB LYS+ 102 2.68 +/- 0.40 99.241% * 98.8414% (1.00 4.75 159.20) = 99.998% kept T QE LYS+ 99 - QB LYS+ 102 7.43 +/- 0.95 0.397% * 0.2860% (0.69 0.02 0.92) = 0.001% T QE LYS+ 99 - HB VAL 41 7.53 +/- 0.41 0.273% * 0.1285% (0.31 0.02 0.02) = 0.000% T QE LYS+ 38 - QB LYS+ 102 10.67 +/- 1.68 0.048% * 0.3844% (0.92 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.16 +/- 0.58 0.027% * 0.1727% (0.41 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 12.61 +/- 0.91 0.014% * 0.1871% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.2: * O T HA LYS+ 102 - HG2 LYS+ 102 3.27 +/- 0.43 99.997% * 99.0987% (1.00 5.75 159.20) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 24.48 +/- 0.92 0.001% * 0.2879% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 22.48 +/- 1.33 0.001% * 0.1678% (0.49 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 24.59 +/- 0.99 0.001% * 0.0682% (0.20 0.02 0.02) = 0.000% HA CYSS 50 - HG2 LYS+ 102 28.66 +/- 1.07 0.000% * 0.1545% (0.45 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 33.30 +/- 0.97 0.000% * 0.2230% (0.65 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.2: * O T QB LYS+ 102 - HG2 LYS+ 102 2.31 +/- 0.13 99.869% * 98.0882% (1.00 5.31 159.20) = 100.000% kept HG12 ILE 103 - HG2 LYS+ 102 7.65 +/- 0.85 0.124% * 0.1259% (0.34 0.02 22.56) = 0.000% T HB VAL 41 - HG2 LYS+ 102 12.91 +/- 1.53 0.005% * 0.1797% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 16.53 +/- 1.22 0.001% * 0.3563% (0.97 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 19.22 +/- 1.51 0.000% * 0.2536% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.68 +/- 1.42 0.000% * 0.3619% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.26 +/- 1.18 0.000% * 0.3408% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 25.87 +/- 1.23 0.000% * 0.1797% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 22.34 +/- 1.63 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 28.36 +/- 1.28 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 159.2: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.964% * 96.4276% (1.00 4.43 159.20) = 100.000% kept QB LEU 98 - HG2 LYS+ 102 7.12 +/- 0.75 0.029% * 0.1485% (0.34 0.02 0.59) = 0.000% T HG3 LYS+ 106 - HG2 LYS+ 102 10.45 +/- 1.22 0.003% * 0.4118% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 102 10.11 +/- 1.10 0.004% * 0.1210% (0.28 0.02 0.59) = 0.000% HB VAL 42 - HG2 LYS+ 102 15.49 +/- 1.27 0.000% * 0.4267% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 17.82 +/- 1.36 0.000% * 0.4118% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 18.59 +/- 0.92 0.000% * 0.4344% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 17.95 +/- 0.63 0.000% * 0.1634% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 18.01 +/- 1.38 0.000% * 0.0862% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.73 +/- 1.55 0.000% * 0.4267% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.65 +/- 1.62 0.000% * 0.4315% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 25.57 +/- 2.06 0.000% * 0.2641% (0.61 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 23.85 +/- 1.11 0.000% * 0.1790% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.43 +/- 0.99 0.000% * 0.0672% (0.15 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 159.2: * O T QD LYS+ 102 - HG2 LYS+ 102 2.21 +/- 0.08 99.846% * 97.1297% (1.00 4.43 159.20) = 100.000% kept QD LYS+ 99 - HG2 LYS+ 102 7.65 +/- 1.31 0.112% * 0.0976% (0.22 0.02 0.92) = 0.000% QD LYS+ 38 - HG2 LYS+ 102 10.29 +/- 1.75 0.017% * 0.3511% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 9.57 +/- 1.08 0.023% * 0.1093% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 15.52 +/- 1.64 0.001% * 0.2307% (0.53 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 17.54 +/- 0.88 0.000% * 0.1803% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 20.77 +/- 1.55 0.000% * 0.4048% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 20.54 +/- 0.83 0.000% * 0.2837% (0.65 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.40 +/- 1.15 0.000% * 0.4148% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 23.67 +/- 0.97 0.000% * 0.2483% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 24.66 +/- 1.53 0.000% * 0.3012% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 24.68 +/- 1.39 0.000% * 0.2483% (0.57 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 159.2: * O T QE LYS+ 102 - HG2 LYS+ 102 3.21 +/- 0.29 99.577% * 99.2783% (1.00 4.43 159.20) = 99.999% kept T QE LYS+ 99 - HG2 LYS+ 102 9.06 +/- 1.21 0.342% * 0.3079% (0.69 0.02 0.92) = 0.001% T QE LYS+ 38 - HG2 LYS+ 102 11.47 +/- 1.58 0.081% * 0.4138% (0.92 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.2: * O T HA LYS+ 102 - HG3 LYS+ 102 3.06 +/- 0.70 99.397% * 96.9250% (1.00 5.05 159.20) = 100.000% kept T HA LYS+ 102 - HG3 LYS+ 106 8.39 +/- 0.17 0.450% * 0.0699% (0.18 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 13.04 +/- 1.05 0.042% * 0.1593% (0.41 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.44 +/- 0.49 0.040% * 0.0340% (0.09 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 16.71 +/- 0.83 0.007% * 0.1907% (0.50 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.82 +/- 1.09 0.005% * 0.2609% (0.68 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 14.11 +/- 1.13 0.020% * 0.0618% (0.16 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 14.20 +/- 0.70 0.021% * 0.0377% (0.10 0.02 0.02) = 0.000% HA CYSS 50 - HG3 LYS+ 65 19.68 +/- 0.99 0.003% * 0.1400% (0.36 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 20.11 +/- 0.88 0.002% * 0.1520% (0.40 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 22.26 +/- 0.91 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 24.43 +/- 0.43 0.001% * 0.3123% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 24.58 +/- 1.30 0.001% * 0.3206% (0.84 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 23.75 +/- 1.03 0.001% * 0.2021% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.60 +/- 0.84 0.002% * 0.0584% (0.15 0.02 0.02) = 0.000% HA CYSS 50 - HG3 LYS+ 106 19.48 +/- 0.61 0.003% * 0.0314% (0.08 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 24.81 +/- 0.47 0.001% * 0.0928% (0.24 0.02 0.02) = 0.000% HA CYSS 50 - HG3 LYS+ 102 28.52 +/- 0.69 0.000% * 0.1721% (0.45 0.02 0.02) = 0.000% HA CYSS 50 - HG3 LYS+ 33 25.88 +/- 0.59 0.001% * 0.0855% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 24.71 +/- 1.12 0.001% * 0.0760% (0.20 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.46 +/- 0.81 0.003% * 0.0138% (0.04 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.35 +/- 0.65 0.001% * 0.0452% (0.12 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.43 +/- 0.77 0.000% * 0.1233% (0.32 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.13 +/- 0.70 0.000% * 0.2483% (0.65 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.918, support = 5.09, residual support = 159.9: * O T QB LYS+ 102 - HG3 LYS+ 102 2.38 +/- 0.18 56.850% * 50.0532% (1.00 4.75 159.20) = 59.485% kept O QB LYS+ 65 - HG3 LYS+ 65 2.52 +/- 0.11 41.165% * 47.0785% (0.80 5.60 160.82) = 40.513% kept HB2 LEU 71 - HG3 LYS+ 33 5.68 +/- 0.51 0.360% * 0.1011% (0.48 0.02 0.02) = 0.001% QB LYS+ 66 - HG3 LYS+ 65 6.44 +/- 0.58 0.211% * 0.1179% (0.56 0.02 26.45) = 0.001% HB3 GLN 17 - HG3 LYS+ 65 6.62 +/- 1.24 0.196% * 0.0835% (0.40 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 4.90 +/- 0.49 0.942% * 0.0131% (0.06 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.51 +/- 0.81 0.093% * 0.0719% (0.34 0.02 22.56) = 0.000% T HB VAL 41 - HG3 LYS+ 33 7.37 +/- 1.40 0.122% * 0.0510% (0.24 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.08 +/- 0.69 0.042% * 0.0384% (0.18 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 13.37 +/- 0.73 0.002% * 0.1656% (0.79 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 13.20 +/- 1.63 0.003% * 0.1026% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 16.92 +/- 1.36 0.001% * 0.2035% (0.97 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 16.16 +/- 0.93 0.001% * 0.1584% (0.75 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 15.73 +/- 1.42 0.001% * 0.1047% (0.50 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 13.96 +/- 0.78 0.002% * 0.0510% (0.24 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 12.23 +/- 1.32 0.004% * 0.0187% (0.09 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 16.18 +/- 0.65 0.001% * 0.0835% (0.40 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.19 +/- 0.51 0.000% * 0.1027% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 14.71 +/- 0.51 0.001% * 0.0355% (0.17 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 17.01 +/- 0.63 0.000% * 0.0719% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 19.54 +/- 1.20 0.000% * 0.1448% (0.69 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 15.63 +/- 0.58 0.001% * 0.0371% (0.18 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.81 +/- 0.69 0.001% * 0.0357% (0.17 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 15.29 +/- 0.40 0.001% * 0.0264% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 15.67 +/- 1.04 0.001% * 0.0265% (0.13 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 21.99 +/- 0.68 0.000% * 0.1716% (0.81 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.99 +/- 1.10 0.000% * 0.2067% (0.98 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 18.24 +/- 0.35 0.000% * 0.0377% (0.18 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.17 +/- 0.74 0.000% * 0.1946% (0.92 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 21.31 +/- 0.85 0.000% * 0.0585% (0.28 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 23.57 +/- 0.37 0.000% * 0.0967% (0.46 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 26.21 +/- 1.24 0.000% * 0.1026% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.62 +/- 1.43 0.000% * 0.0325% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 21.76 +/- 0.91 0.000% * 0.0265% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 17.73 +/- 0.57 0.000% * 0.0059% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.27 +/- 0.50 0.000% * 0.0059% (0.03 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.19 +/- 0.62 0.000% * 0.0187% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.15 +/- 0.87 0.000% * 0.0325% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 26.00 +/- 0.83 0.000% * 0.0162% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.14 +/- 0.45 0.000% * 0.0162% (0.08 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 159.2: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 99.378% * 92.3641% (1.00 4.43 159.20) = 99.999% kept QB ALA 61 - HG3 LYS+ 65 4.75 +/- 0.92 0.481% * 0.1785% (0.43 0.02 0.02) = 0.001% QG LYS+ 66 - HG3 LYS+ 65 6.18 +/- 0.94 0.092% * 0.2944% (0.71 0.02 26.45) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 8.21 +/- 0.83 0.011% * 0.2331% (0.56 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.07 +/- 1.15 0.008% * 0.2331% (0.56 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 8.69 +/- 0.34 0.007% * 0.2031% (0.49 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.23 +/- 1.73 0.002% * 0.3339% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 10.45 +/- 1.22 0.003% * 0.0760% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.48 +/- 0.81 0.005% * 0.0517% (0.12 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 11.83 +/- 0.97 0.001% * 0.1659% (0.40 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.31 +/- 0.44 0.002% * 0.0608% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 11.50 +/- 1.03 0.001% * 0.0846% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.28 +/- 1.05 0.000% * 0.2717% (0.65 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 15.04 +/- 0.75 0.000% * 0.3326% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 15.22 +/- 0.76 0.000% * 0.2717% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.76 +/- 0.75 0.000% * 0.1423% (0.34 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 16.73 +/- 1.03 0.000% * 0.4088% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 12.35 +/- 0.38 0.001% * 0.0608% (0.15 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.09 +/- 1.44 0.000% * 0.1423% (0.34 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 13.59 +/- 1.22 0.001% * 0.0745% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 18.08 +/- 1.92 0.000% * 0.2865% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 14.80 +/- 0.79 0.000% * 0.1047% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 18.33 +/- 1.36 0.000% * 0.2865% (0.69 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 15.41 +/- 1.29 0.000% * 0.0846% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 17.82 +/- 1.36 0.000% * 0.2072% (0.50 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 15.35 +/- 0.69 0.000% * 0.0846% (0.20 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 14.55 +/- 0.98 0.000% * 0.0522% (0.13 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.02 +/- 1.05 0.000% * 0.1797% (0.43 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 20.75 +/- 1.62 0.000% * 0.3617% (0.87 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.55 +/- 0.63 0.001% * 0.0189% (0.05 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 14.77 +/- 0.38 0.000% * 0.0522% (0.13 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 13.04 +/- 0.31 0.001% * 0.0235% (0.06 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 17.11 +/- 1.18 0.000% * 0.1040% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 16.27 +/- 0.94 0.000% * 0.0659% (0.16 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 21.31 +/- 1.12 0.000% * 0.3339% (0.80 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 17.62 +/- 0.37 0.000% * 0.1090% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 17.12 +/- 1.17 0.000% * 0.0707% (0.17 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 14.19 +/- 0.61 0.000% * 0.0189% (0.05 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 16.68 +/- 0.60 0.000% * 0.0400% (0.10 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 22.60 +/- 0.93 0.000% * 0.2194% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.22 +/- 0.72 0.000% * 0.1287% (0.31 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.73 +/- 1.55 0.000% * 0.3394% (0.81 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 23.25 +/- 1.51 0.000% * 0.1422% (0.34 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 23.60 +/- 0.51 0.000% * 0.1659% (0.40 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 22.46 +/- 1.29 0.000% * 0.1158% (0.28 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 22.84 +/- 1.93 0.000% * 0.1040% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 23.12 +/- 1.13 0.000% * 0.1040% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 18.55 +/- 0.88 0.000% * 0.0259% (0.06 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 21.84 +/- 0.39 0.000% * 0.0639% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 22.40 +/- 0.71 0.000% * 0.0517% (0.12 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 19.58 +/- 1.12 0.000% * 0.0189% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 25.87 +/- 1.25 0.000% * 0.0517% (0.12 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.38, 1.38, 25.01 ppm): 4 diagonal assignments: * HG3 LYS+ 102 - HG3 LYS+ 102 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.80) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.47) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.17) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 48 chemical-shift based assignments, quality = 0.788, support = 4.11, residual support = 159.8: * O T QD LYS+ 102 - HG3 LYS+ 102 2.49 +/- 0.09 25.425% * 63.2700% (1.00 4.00 159.20) = 60.723% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.40 +/- 0.17 33.286% * 31.2421% (0.46 4.29 160.82) = 39.254% kept O QD LYS+ 106 - HG3 LYS+ 106 2.31 +/- 0.16 41.182% * 0.0144% (0.05 0.02 131.01) = 0.022% QD LYS+ 99 - HG3 LYS+ 102 8.17 +/- 1.31 0.034% * 0.0704% (0.22 0.02 0.92) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 10.82 +/- 2.04 0.007% * 0.2533% (0.80 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 106 8.83 +/- 1.08 0.022% * 0.0576% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 9.87 +/- 1.09 0.009% * 0.1258% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 9.25 +/- 0.82 0.011% * 0.0789% (0.25 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 10.62 +/- 0.48 0.004% * 0.0646% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 10.37 +/- 0.53 0.005% * 0.0303% (0.10 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 12.05 +/- 1.15 0.002% * 0.0350% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.70 +/- 1.36 0.000% * 0.1664% (0.53 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 16.48 +/- 0.97 0.000% * 0.2435% (0.77 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 16.77 +/- 0.93 0.000% * 0.2377% (0.75 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 15.13 +/- 0.87 0.001% * 0.1058% (0.33 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.62 +/- 0.44 0.004% * 0.0128% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 16.26 +/- 0.75 0.000% * 0.1354% (0.43 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 17.11 +/- 0.73 0.000% * 0.1571% (0.50 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 17.65 +/- 1.08 0.000% * 0.1301% (0.41 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 13.35 +/- 0.96 0.001% * 0.0237% (0.07 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.59 +/- 0.96 0.001% * 0.0396% (0.13 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 17.11 +/- 0.99 0.000% * 0.1017% (0.32 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 21.04 +/- 1.39 0.000% * 0.2920% (0.92 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.57 +/- 0.78 0.001% * 0.0326% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 16.02 +/- 0.55 0.000% * 0.0545% (0.17 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 20.35 +/- 1.07 0.000% * 0.2046% (0.65 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.66 +/- 0.79 0.000% * 0.0890% (0.28 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 16.81 +/- 0.66 0.000% * 0.0573% (0.18 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 19.75 +/- 0.98 0.000% * 0.1458% (0.46 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 16.87 +/- 0.55 0.000% * 0.0532% (0.17 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 16.15 +/- 1.04 0.000% * 0.0373% (0.12 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 16.65 +/- 0.80 0.000% * 0.0462% (0.15 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.74 +/- 0.71 0.000% * 0.2061% (0.65 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 23.86 +/- 1.06 0.000% * 0.2574% (0.81 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.68 +/- 0.79 0.000% * 0.1768% (0.56 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.32 +/- 0.74 0.000% * 0.2993% (0.95 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 24.42 +/- 1.34 0.000% * 0.2173% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 23.49 +/- 0.74 0.000% * 0.1791% (0.57 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 18.38 +/- 1.05 0.000% * 0.0392% (0.12 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 23.83 +/- 1.08 0.000% * 0.1665% (0.53 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 20.36 +/- 0.81 0.000% * 0.0642% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 21.61 +/- 1.09 0.000% * 0.0827% (0.26 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 23.77 +/- 0.44 0.000% * 0.1487% (0.47 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 25.00 +/- 1.10 0.000% * 0.1791% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 22.96 +/- 0.59 0.000% * 0.0890% (0.28 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 25.54 +/- 1.00 0.000% * 0.1451% (0.46 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 20.44 +/- 0.35 0.000% * 0.0326% (0.10 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 30.16 +/- 0.88 0.000% * 0.1079% (0.34 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.2: * O T QE LYS+ 102 - HG3 LYS+ 102 2.25 +/- 0.24 99.890% * 97.3207% (1.00 4.00 159.20) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 9.55 +/- 1.18 0.022% * 0.3343% (0.69 0.02 0.92) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 9.93 +/- 0.73 0.019% * 0.2231% (0.46 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 8.60 +/- 0.80 0.040% * 0.0887% (0.18 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 11.97 +/- 1.84 0.006% * 0.4492% (0.92 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 11.00 +/- 1.23 0.010% * 0.1660% (0.34 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 10.98 +/- 0.69 0.010% * 0.0609% (0.13 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 15.22 +/- 0.40 0.001% * 0.2720% (0.56 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 17.36 +/- 1.12 0.001% * 0.2417% (0.50 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 22.69 +/- 0.68 0.000% * 0.3655% (0.75 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 17.95 +/- 0.64 0.000% * 0.0818% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.11 +/- 0.67 0.000% * 0.3960% (0.81 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.2: * T HA LYS+ 102 - QD LYS+ 102 2.82 +/- 0.72 97.899% * 98.2592% (1.00 5.05 159.20) = 99.999% kept HA1 GLY 109 - HD2 LYS+ 111 7.89 +/- 0.96 2.057% * 0.0495% (0.13 0.02 0.02) = 0.001% HA CYSS 50 - HD2 LYS+ 111 14.45 +/- 0.95 0.013% * 0.0456% (0.12 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 17.41 +/- 0.72 0.004% * 0.0821% (0.21 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 19.61 +/- 1.12 0.001% * 0.1894% (0.49 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 14.05 +/- 0.68 0.014% * 0.0195% (0.05 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 22.36 +/- 0.76 0.001% * 0.3250% (0.84 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 18.73 +/- 1.02 0.003% * 0.0658% (0.17 0.02 0.02) = 0.000% HA CYSS 50 - QD LYS+ 65 18.66 +/- 0.36 0.002% * 0.0441% (0.11 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 19.36 +/- 0.38 0.002% * 0.0479% (0.12 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 22.87 +/- 0.97 0.001% * 0.1017% (0.26 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.61 +/- 0.33 0.001% * 0.0983% (0.25 0.02 0.02) = 0.000% HA CYSS 50 - QD LYS+ 102 25.39 +/- 0.99 0.000% * 0.1744% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 22.11 +/- 0.46 0.001% * 0.0636% (0.16 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 22.46 +/- 0.81 0.001% * 0.0770% (0.20 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 29.48 +/- 0.98 0.000% * 0.2517% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.08 +/- 0.92 0.000% * 0.0850% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 23.24 +/- 0.86 0.001% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1239 (1.81, 1.68, 29.29 ppm): 30 chemical-shift based assignments, quality = 0.812, support = 4.83, residual support = 159.6: * O T QB LYS+ 102 - QD LYS+ 102 2.27 +/- 0.33 44.204% * 76.9810% (1.00 4.75 159.20) = 75.059% kept O T QB LYS+ 65 - QD LYS+ 65 2.14 +/- 0.22 55.453% * 20.3899% (0.25 5.08 160.82) = 24.940% kept HG12 ILE 103 - QD LYS+ 102 6.58 +/- 0.97 0.149% * 0.1106% (0.34 0.02 22.56) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.47 +/- 0.38 0.072% * 0.0563% (0.17 0.02 26.45) = 0.000% HB3 GLN 17 - QD LYS+ 65 6.85 +/- 1.03 0.097% * 0.0399% (0.12 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 10.05 +/- 0.75 0.006% * 0.0783% (0.24 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 12.45 +/- 1.19 0.002% * 0.1578% (0.49 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 9.15 +/- 0.96 0.013% * 0.0131% (0.04 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 15.83 +/- 0.72 0.000% * 0.3130% (0.97 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.68 +/- 0.63 0.001% * 0.0791% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.89 +/- 1.09 0.000% * 0.2227% (0.69 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 15.69 +/- 0.36 0.000% * 0.0757% (0.23 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.99 +/- 0.97 0.000% * 0.3179% (0.98 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.51 +/- 0.99 0.000% * 0.2993% (0.92 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.33 +/- 0.64 0.000% * 0.0399% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.80 +/- 0.55 0.000% * 0.0582% (0.18 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.35 +/- 0.50 0.000% * 0.0831% (0.26 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 14.36 +/- 0.81 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.72 +/- 1.21 0.000% * 0.0848% (0.26 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.16 +/- 0.60 0.000% * 0.0820% (0.25 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.06 +/- 0.82 0.000% * 0.1578% (0.49 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 20.40 +/- 1.21 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.01 +/- 1.07 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 18.30 +/- 0.67 0.000% * 0.0131% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.89 +/- 0.75 0.000% * 0.0280% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 25.08 +/- 0.76 0.000% * 0.0818% (0.25 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.38 +/- 1.24 0.000% * 0.0413% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 24.89 +/- 1.04 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 20.46 +/- 0.31 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.03 +/- 0.65 0.000% * 0.0413% (0.13 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 159.2: * O T HG2 LYS+ 102 - QD LYS+ 102 2.21 +/- 0.08 97.880% * 95.3793% (1.00 4.43 159.20) = 99.999% kept QB ALA 61 - QD LYS+ 65 4.63 +/- 0.48 1.367% * 0.0573% (0.13 0.02 0.02) = 0.001% QG LYS+ 66 - QD LYS+ 65 5.87 +/- 0.94 0.389% * 0.0944% (0.22 0.02 26.45) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.43 +/- 0.48 0.215% * 0.0347% (0.08 0.02 9.09) = 0.000% HG LEU 40 - QD LYS+ 102 10.67 +/- 1.29 0.010% * 0.3448% (0.80 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.88 +/- 0.78 0.029% * 0.0901% (0.21 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 8.88 +/- 0.67 0.028% * 0.0748% (0.17 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.47 +/- 0.97 0.020% * 0.0748% (0.17 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.35 +/- 0.69 0.040% * 0.0281% (0.07 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.44 +/- 0.90 0.001% * 0.4221% (0.98 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 16.73 +/- 1.73 0.001% * 0.2958% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 16.97 +/- 1.18 0.001% * 0.2958% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 13.87 +/- 0.61 0.002% * 0.0872% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.75 +/- 0.88 0.005% * 0.0271% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 18.96 +/- 1.36 0.000% * 0.3735% (0.87 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 15.31 +/- 0.99 0.001% * 0.1074% (0.25 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 15.32 +/- 0.60 0.001% * 0.1067% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 19.01 +/- 1.15 0.000% * 0.3448% (0.80 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 15.30 +/- 0.66 0.001% * 0.0872% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.84 +/- 0.58 0.003% * 0.0281% (0.07 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.33 +/- 0.50 0.001% * 0.0592% (0.14 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.12 +/- 0.39 0.002% * 0.0336% (0.08 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 14.28 +/- 0.58 0.001% * 0.0271% (0.06 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 20.48 +/- 0.89 0.000% * 0.2266% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.83 +/- 0.89 0.000% * 0.1329% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 17.89 +/- 0.51 0.000% * 0.0977% (0.23 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 14.65 +/- 1.01 0.001% * 0.0271% (0.06 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 20.89 +/- 1.26 0.000% * 0.1469% (0.34 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.61 +/- 1.12 0.000% * 0.1074% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 21.03 +/- 1.37 0.000% * 0.1074% (0.25 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 20.66 +/- 1.13 0.000% * 0.0773% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.44 +/- 0.93 0.000% * 0.0901% (0.21 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 21.05 +/- 1.09 0.000% * 0.0773% (0.18 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 22.43 +/- 1.24 0.000% * 0.1103% (0.26 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 24.66 +/- 1.53 0.000% * 0.1126% (0.26 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 24.68 +/- 1.39 0.000% * 0.1088% (0.25 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 21.73 +/- 0.91 0.000% * 0.0371% (0.09 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 23.72 +/- 1.36 0.000% * 0.0384% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 25.78 +/- 0.83 0.000% * 0.0281% (0.07 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 1 structures by 0.01 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.811, support = 4.07, residual support = 159.6: * O T HG3 LYS+ 102 - QD LYS+ 102 2.49 +/- 0.09 43.888% * 75.2456% (1.00 4.00 159.20) = 74.830% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.40 +/- 0.17 55.594% * 19.9796% (0.25 4.29 160.82) = 25.169% kept HB2 LYS+ 112 - HD2 LYS+ 111 5.93 +/- 0.61 0.281% * 0.0975% (0.26 0.02 27.26) = 0.001% QB LEU 98 - QD LYS+ 102 6.71 +/- 0.70 0.154% * 0.1283% (0.34 0.02 0.59) = 0.000% T HG3 LYS+ 106 - QD LYS+ 102 8.83 +/- 1.08 0.038% * 0.3559% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 9.35 +/- 0.95 0.020% * 0.1046% (0.28 0.02 0.59) = 0.000% HB VAL 42 - QD LYS+ 102 14.55 +/- 0.90 0.001% * 0.3688% (0.98 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 11.98 +/- 0.46 0.004% * 0.0932% (0.25 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 12.93 +/- 1.80 0.004% * 0.0577% (0.15 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 17.14 +/- 0.79 0.000% * 0.3754% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 17.11 +/- 0.73 0.000% * 0.3559% (0.95 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 12.41 +/- 0.87 0.003% * 0.0404% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.59 +/- 0.96 0.001% * 0.0930% (0.25 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.69 +/- 0.85 0.001% * 0.1412% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 15.48 +/- 0.62 0.001% * 0.0949% (0.25 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.72 +/- 1.13 0.001% * 0.0745% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 17.95 +/- 0.62 0.000% * 0.0943% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.66 +/- 0.79 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.91 +/- 0.92 0.002% * 0.0188% (0.05 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 15.48 +/- 0.90 0.001% * 0.0369% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 23.53 +/- 1.19 0.000% * 0.3729% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.05 +/- 0.38 0.001% * 0.0391% (0.10 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 18.91 +/- 0.85 0.000% * 0.0964% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 13.80 +/- 0.61 0.002% * 0.0147% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 23.86 +/- 1.06 0.000% * 0.3688% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 21.18 +/- 0.95 0.000% * 0.1547% (0.41 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 23.93 +/- 1.80 0.000% * 0.2282% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 20.44 +/- 0.35 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.61 +/- 0.28 0.000% * 0.0324% (0.09 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 22.42 +/- 1.01 0.000% * 0.0981% (0.26 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.02 +/- 0.36 0.000% * 0.0357% (0.09 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.68 +/- 0.79 0.000% * 0.0964% (0.26 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.07 +/- 0.78 0.000% * 0.0335% (0.09 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.30 +/- 0.53 0.000% * 0.0264% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.35 +/- 0.83 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.53 +/- 1.09 0.000% * 0.0273% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 24.42 +/- 1.34 0.000% * 0.0984% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 25.00 +/- 1.10 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.51 +/- 0.68 0.000% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.33 +/- 0.86 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 30.16 +/- 0.88 0.000% * 0.0930% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.26 +/- 1.42 0.000% * 0.0597% (0.16 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.2: * O T QE LYS+ 102 - QD LYS+ 102 2.11 +/- 0.03 99.978% * 98.5454% (1.00 4.00 159.20) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 9.30 +/- 0.84 0.016% * 0.3385% (0.69 0.02 0.92) = 0.000% T QE LYS+ 38 - QD LYS+ 102 11.51 +/- 1.10 0.005% * 0.4548% (0.92 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 14.98 +/- 0.37 0.001% * 0.0855% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 21.15 +/- 1.29 0.000% * 0.1288% (0.26 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 21.60 +/- 0.70 0.000% * 0.1150% (0.23 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 21.40 +/- 1.08 0.000% * 0.0885% (0.18 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 23.07 +/- 0.59 0.000% * 0.1245% (0.25 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 30.09 +/- 0.88 0.000% * 0.1189% (0.24 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.2: * T HA LYS+ 102 - QE LYS+ 102 3.00 +/- 0.37 99.783% * 97.7139% (1.00 5.05 159.20) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 8.90 +/- 0.37 0.171% * 0.2639% (0.68 0.02 0.92) = 0.000% T HA LYS+ 102 - QE LYS+ 38 11.97 +/- 0.91 0.032% * 0.0886% (0.23 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.43 +/- 0.51 0.002% * 0.2204% (0.57 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.26 +/- 0.79 0.002% * 0.1883% (0.49 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 19.30 +/- 0.62 0.002% * 0.1284% (0.33 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 22.22 +/- 0.82 0.001% * 0.3232% (0.84 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.59 +/- 0.40 0.003% * 0.0522% (0.13 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.50 +/- 0.48 0.001% * 0.0740% (0.19 0.02 0.02) = 0.000% HA CYSS 50 - QE LYS+ 99 23.34 +/- 0.53 0.001% * 0.1183% (0.31 0.02 0.02) = 0.000% HA CYSS 50 - QE LYS+ 102 25.07 +/- 0.61 0.000% * 0.1735% (0.45 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 22.38 +/- 0.65 0.001% * 0.0766% (0.20 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.11 +/- 0.70 0.000% * 0.2503% (0.65 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 27.71 +/- 0.48 0.000% * 0.1707% (0.44 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.51 +/- 0.27 0.001% * 0.0175% (0.05 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 26.66 +/- 0.49 0.000% * 0.0431% (0.11 0.02 0.02) = 0.000% HA CYSS 50 - QE LYS+ 38 29.87 +/- 0.33 0.000% * 0.0397% (0.10 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 33.57 +/- 0.39 0.000% * 0.0573% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.2: * T QB LYS+ 102 - QE LYS+ 102 2.68 +/- 0.40 98.119% * 95.6461% (1.00 4.75 159.20) = 99.997% kept HG12 ILE 103 - QE LYS+ 102 6.45 +/- 0.56 0.813% * 0.1374% (0.34 0.02 22.56) = 0.001% T QB LYS+ 102 - QE LYS+ 99 7.43 +/- 0.95 0.390% * 0.2748% (0.68 0.02 0.92) = 0.001% T HB VAL 41 - QE LYS+ 99 7.53 +/- 0.41 0.269% * 0.1337% (0.33 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.67 +/- 0.77 0.133% * 0.2652% (0.66 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 9.07 +/- 0.68 0.105% * 0.0937% (0.23 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 10.42 +/- 0.48 0.036% * 0.1887% (0.47 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 10.67 +/- 1.68 0.047% * 0.0922% (0.23 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 102 12.61 +/- 0.91 0.014% * 0.1961% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.37 +/- 0.38 0.008% * 0.2693% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 12.28 +/- 0.36 0.014% * 0.0890% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 16.07 +/- 0.60 0.003% * 0.3888% (0.97 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.16 +/- 0.58 0.027% * 0.0449% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 15.70 +/- 0.52 0.003% * 0.1337% (0.33 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.19 +/- 0.78 0.001% * 0.2768% (0.69 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 19.02 +/- 0.59 0.001% * 0.2536% (0.63 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 14.53 +/- 0.95 0.005% * 0.0424% (0.11 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.24 +/- 0.60 0.001% * 0.3949% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 14.13 +/- 0.64 0.006% * 0.0315% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.30 +/- 0.61 0.001% * 0.3719% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 18.65 +/- 0.64 0.001% * 0.0634% (0.16 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 20.58 +/- 0.50 0.001% * 0.0904% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.27 +/- 0.67 0.000% * 0.1961% (0.49 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 20.77 +/- 1.15 0.001% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 20.81 +/- 0.75 0.001% * 0.0449% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 24.54 +/- 0.72 0.000% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 23.87 +/- 0.73 0.000% * 0.0424% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 26.74 +/- 0.28 0.000% * 0.0851% (0.21 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 24.56 +/- 1.22 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.44 +/- 0.38 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.9, support = 3.77, residual support = 127.5: * O T HG2 LYS+ 102 - QE LYS+ 102 3.21 +/- 0.29 38.542% * 80.7213% (1.00 4.43 159.20) = 77.965% kept HG LEU 40 - QE LYS+ 99 3.05 +/- 0.96 60.854% * 14.4471% (0.55 1.45 15.51) = 22.032% kept HG LEU 67 - QE LYS+ 99 7.92 +/- 1.42 0.225% * 0.1707% (0.47 0.02 0.02) = 0.001% HB3 LEU 67 - QE LYS+ 99 8.11 +/- 1.03 0.144% * 0.1707% (0.47 0.02 0.02) = 0.001% T HG2 LYS+ 102 - QE LYS+ 99 9.06 +/- 1.21 0.087% * 0.2485% (0.68 0.02 0.92) = 0.001% HG LEU 73 - QE LYS+ 99 11.00 +/- 0.74 0.025% * 0.2436% (0.67 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.10 +/- 1.04 0.019% * 0.2918% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 11.55 +/- 1.20 0.018% * 0.2156% (0.59 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 11.47 +/- 1.58 0.018% * 0.0834% (0.23 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 15.45 +/- 0.65 0.003% * 0.3572% (0.98 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 11.86 +/- 0.63 0.013% * 0.0668% (0.18 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 12.17 +/- 0.79 0.014% * 0.0620% (0.17 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.53 +/- 0.92 0.003% * 0.1990% (0.55 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.67 +/- 0.42 0.004% * 0.1308% (0.36 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 17.09 +/- 1.41 0.002% * 0.2503% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 14.13 +/- 1.06 0.006% * 0.0620% (0.17 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 17.34 +/- 0.83 0.001% * 0.2503% (0.69 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 14.67 +/- 0.33 0.004% * 0.0818% (0.22 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 15.52 +/- 0.92 0.003% * 0.0909% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 19.00 +/- 0.84 0.001% * 0.2918% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.24 +/- 1.27 0.001% * 0.3161% (0.87 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.09 +/- 0.61 0.002% * 0.0767% (0.21 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 17.22 +/- 1.21 0.002% * 0.0620% (0.17 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.64 +/- 0.59 0.001% * 0.1125% (0.31 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 16.60 +/- 0.90 0.002% * 0.0573% (0.16 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 16.97 +/- 1.48 0.002% * 0.0573% (0.16 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 20.58 +/- 0.55 0.001% * 0.1917% (0.53 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 20.49 +/- 1.24 0.001% * 0.1243% (0.34 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 20.01 +/- 0.66 0.001% * 0.0848% (0.23 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.58 +/- 0.86 0.001% * 0.0909% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.75 +/- 1.14 0.001% * 0.0724% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 21.14 +/- 1.20 0.000% * 0.0909% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 17.60 +/- 0.80 0.001% * 0.0208% (0.06 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 21.39 +/- 0.36 0.000% * 0.0439% (0.12 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 20.56 +/- 0.81 0.001% * 0.0208% (0.06 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.93 +/- 0.66 0.000% * 0.0668% (0.18 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 22.08 +/- 1.17 0.000% * 0.0285% (0.08 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 23.89 +/- 0.37 0.000% * 0.0257% (0.07 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 26.79 +/- 0.97 0.000% * 0.0208% (0.06 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.2: * O T HG3 LYS+ 102 - QE LYS+ 102 2.25 +/- 0.24 99.381% * 92.3401% (1.00 4.00 159.20) = 99.999% kept QB LEU 98 - QE LYS+ 102 6.75 +/- 0.39 0.165% * 0.1575% (0.34 0.02 0.59) = 0.000% QB LEU 98 - QE LYS+ 99 6.76 +/- 0.28 0.167% * 0.1074% (0.23 0.02 15.84) = 0.000% T HG3 LYS+ 106 - QE LYS+ 102 8.60 +/- 0.80 0.039% * 0.4367% (0.95 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 99 8.25 +/- 0.44 0.053% * 0.3086% (0.67 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.55 +/- 1.18 0.022% * 0.3149% (0.68 0.02 0.92) = 0.000% HG LEU 98 - QE LYS+ 99 8.23 +/- 0.65 0.059% * 0.0875% (0.19 0.02 15.84) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 11.00 +/- 1.23 0.010% * 0.2979% (0.65 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 9.34 +/- 0.51 0.023% * 0.1284% (0.28 0.02 0.59) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 10.98 +/- 0.69 0.010% * 0.2979% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 9.93 +/- 0.73 0.019% * 0.1000% (0.22 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 13.09 +/- 0.54 0.003% * 0.3142% (0.68 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 11.08 +/- 0.99 0.014% * 0.0623% (0.13 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 14.73 +/- 0.43 0.002% * 0.4526% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 11.97 +/- 1.84 0.006% * 0.1057% (0.23 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.33 +/- 0.44 0.012% * 0.0361% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 15.22 +/- 0.40 0.001% * 0.3086% (0.67 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 17.09 +/- 0.87 0.001% * 0.4607% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 17.36 +/- 1.12 0.001% * 0.4367% (0.95 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 15.28 +/- 0.79 0.001% * 0.1733% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 16.48 +/- 1.69 0.001% * 0.1910% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.65 +/- 0.37 0.001% * 0.1036% (0.22 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 16.54 +/- 0.34 0.001% * 0.1182% (0.26 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 16.51 +/- 0.35 0.001% * 0.1055% (0.23 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.37 +/- 0.47 0.003% * 0.0294% (0.06 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 17.19 +/- 1.22 0.001% * 0.0914% (0.20 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 17.03 +/- 2.25 0.001% * 0.0641% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 21.26 +/- 0.65 0.000% * 0.3121% (0.68 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.83 +/- 0.55 0.000% * 0.1294% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 17.95 +/- 0.64 0.000% * 0.1000% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 23.41 +/- 0.99 0.000% * 0.4576% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.11 +/- 0.67 0.000% * 0.4526% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.94 +/- 0.57 0.000% * 0.1898% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 16.79 +/- 0.38 0.001% * 0.0486% (0.11 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 24.27 +/- 1.52 0.000% * 0.2800% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 22.69 +/- 0.68 0.000% * 0.1036% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.25 +/- 0.55 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 19.59 +/- 0.54 0.000% * 0.0397% (0.09 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 18.53 +/- 1.42 0.001% * 0.0209% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 21.31 +/- 0.29 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 25.75 +/- 0.30 0.000% * 0.0434% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 30.70 +/- 0.57 0.000% * 0.1048% (0.23 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.78, support = 4.06, residual support = 167.7: * O T QD LYS+ 102 - QE LYS+ 102 2.11 +/- 0.03 32.593% * 70.7588% (1.00 4.00 159.20) = 73.561% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 34.592% * 12.4735% (0.15 4.64 174.50) = 13.763% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.03 32.737% * 12.1391% (0.18 3.74 209.30) = 12.676% kept QD LYS+ 38 - QE LYS+ 99 7.75 +/- 0.89 0.018% * 0.1932% (0.55 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 102 7.49 +/- 0.91 0.023% * 0.0882% (0.25 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 99 9.30 +/- 0.84 0.005% * 0.2413% (0.68 0.02 0.92) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.61 +/- 0.97 0.009% * 0.0788% (0.22 0.02 0.92) = 0.000% QD LYS+ 38 - QE LYS+ 102 10.97 +/- 1.61 0.002% * 0.2833% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 10.04 +/- 1.47 0.004% * 0.1269% (0.36 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.69 +/- 1.00 0.010% * 0.0180% (0.05 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 11.51 +/- 1.10 0.001% * 0.0810% (0.23 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 13.44 +/- 0.91 0.001% * 0.2227% (0.63 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.19 +/- 0.73 0.002% * 0.0602% (0.17 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 12.38 +/- 0.34 0.001% * 0.0992% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 14.39 +/- 1.00 0.000% * 0.1861% (0.53 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 14.98 +/- 0.37 0.000% * 0.1366% (0.39 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.08 +/- 0.71 0.000% * 0.1454% (0.41 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 17.76 +/- 1.10 0.000% * 0.2289% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 19.38 +/- 1.14 0.000% * 0.3266% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 19.98 +/- 0.56 0.000% * 0.2282% (0.65 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 18.83 +/- 0.54 0.000% * 0.1561% (0.44 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 21.15 +/- 1.29 0.000% * 0.2430% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 20.46 +/- 0.69 0.000% * 0.2003% (0.57 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.33 +/- 0.59 0.000% * 0.3347% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 19.99 +/- 0.69 0.000% * 0.1366% (0.39 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 21.40 +/- 1.08 0.000% * 0.1657% (0.47 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 16.43 +/- 0.28 0.000% * 0.0333% (0.09 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 23.07 +/- 0.59 0.000% * 0.2003% (0.57 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 16.69 +/- 0.90 0.000% * 0.0202% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 20.10 +/- 1.13 0.000% * 0.0426% (0.12 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 20.67 +/- 0.78 0.000% * 0.0524% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 23.43 +/- 1.12 0.000% * 0.0748% (0.21 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 21.60 +/- 0.70 0.000% * 0.0459% (0.13 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 27.36 +/- 0.28 0.000% * 0.0766% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 26.22 +/- 0.51 0.000% * 0.0459% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 30.09 +/- 0.88 0.000% * 0.0556% (0.16 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.02, 3.02, 42.50 ppm): 3 diagonal assignments: * QE LYS+ 102 - QE LYS+ 102 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.21) kept Peak 1250 (4.28, 4.28, 62.30 ppm): 2 diagonal assignments: * HA ILE 103 - HA ILE 103 (1.00) kept HA THR 39 - HA THR 39 (0.24) kept Peak 1251 (1.86, 4.28, 62.30 ppm): 26 chemical-shift based assignments, quality = 0.59, support = 5.82, residual support = 138.4: O T HG12 ILE 103 - HA ILE 103 2.23 +/- 0.25 82.288% * 16.7526% (0.20 5.98 138.37) = 51.121% kept * O T HB ILE 103 - HA ILE 103 2.96 +/- 0.01 16.443% * 80.1546% (1.00 5.66 138.37) = 48.876% kept HB3 ASP- 105 - HA ILE 103 6.65 +/- 0.22 0.140% * 0.2807% (0.99 0.02 5.24) = 0.001% QB LYS+ 106 - HA ILE 103 6.67 +/- 0.34 0.141% * 0.2267% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 38 - HA THR 39 4.79 +/- 0.14 0.939% * 0.0233% (0.08 0.02 15.40) = 0.001% QB LYS+ 33 - HA THR 39 8.59 +/- 0.54 0.033% * 0.0885% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 12.00 +/- 0.58 0.004% * 0.0933% (0.33 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.52 +/- 0.28 0.001% * 0.2679% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 12.81 +/- 0.80 0.003% * 0.0706% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 13.68 +/- 0.45 0.002% * 0.0927% (0.33 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.31 +/- 0.23 0.001% * 0.0936% (0.33 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 16.95 +/- 0.50 0.000% * 0.2540% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.94 +/- 0.74 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 19.32 +/- 0.27 0.000% * 0.2365% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 16.11 +/- 0.32 0.001% * 0.0749% (0.26 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 12.63 +/- 0.41 0.003% * 0.0185% (0.07 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 18.75 +/- 0.46 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 19.34 +/- 0.22 0.000% * 0.1063% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 22.31 +/- 0.34 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 26.86 +/- 0.29 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 20.22 +/- 0.96 0.000% * 0.0385% (0.14 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.47 +/- 0.21 0.000% * 0.0781% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 26.36 +/- 0.43 0.000% * 0.0839% (0.30 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 24.21 +/- 0.51 0.000% * 0.0351% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 30.53 +/- 0.45 0.000% * 0.0933% (0.33 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 28.94 +/- 0.41 0.000% * 0.0385% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.944, support = 5.33, residual support = 138.4: * O T QG2 ILE 103 - HA ILE 103 2.72 +/- 0.04 76.232% * 69.8324% (1.00 5.38 138.37) = 89.842% kept T QD1 ILE 103 - HA ILE 103 3.42 +/- 0.27 21.029% * 28.6000% (0.45 4.92 138.37) = 10.150% kept QD2 LEU 40 - HA ILE 103 5.27 +/- 0.31 1.555% * 0.2505% (0.97 0.02 0.02) = 0.007% QD2 LEU 40 - HA THR 39 5.72 +/- 0.12 0.880% * 0.0827% (0.32 0.02 23.61) = 0.001% QD1 LEU 67 - HA ILE 103 9.76 +/- 0.82 0.039% * 0.2544% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HA THR 39 7.61 +/- 0.35 0.166% * 0.0485% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.91 +/- 0.39 0.064% * 0.0840% (0.32 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 11.96 +/- 0.15 0.010% * 0.0857% (0.33 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.47 +/- 0.20 0.005% * 0.1469% (0.57 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.21 +/- 0.54 0.009% * 0.0384% (0.15 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.91 +/- 0.46 0.003% * 0.1067% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.87 +/- 0.30 0.003% * 0.0722% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.62 +/- 0.51 0.001% * 0.2544% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.40 +/- 0.40 0.001% * 0.0840% (0.32 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 16.63 +/- 0.56 0.001% * 0.0238% (0.09 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.31 +/- 0.55 0.001% * 0.0352% (0.14 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.575, support = 5.16, residual support = 138.4: O T QG2 ILE 103 - HA ILE 103 2.72 +/- 0.04 76.235% * 22.5365% (0.25 5.38 138.37) = 51.734% kept * T QD1 ILE 103 - HA ILE 103 3.42 +/- 0.27 21.030% * 76.2147% (0.92 4.92 138.37) = 48.263% kept QD2 LEU 40 - HA ILE 103 5.27 +/- 0.31 1.555% * 0.0518% (0.15 0.02 0.02) = 0.002% QD2 LEU 71 - HA THR 39 7.61 +/- 0.35 0.166% * 0.0927% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HA THR 39 5.72 +/- 0.12 0.881% * 0.0171% (0.05 0.02 23.61) = 0.000% QD1 LEU 67 - HA ILE 103 9.76 +/- 0.82 0.039% * 0.0588% (0.18 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 13.47 +/- 0.20 0.005% * 0.2806% (0.84 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.91 +/- 0.39 0.064% * 0.0194% (0.06 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.21 +/- 0.54 0.009% * 0.1024% (0.30 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.87 +/- 0.30 0.003% * 0.3351% (1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 11.96 +/- 0.15 0.010% * 0.0277% (0.08 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 16.63 +/- 0.56 0.001% * 0.1107% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.62 +/- 0.51 0.001% * 0.1146% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.40 +/- 0.40 0.001% * 0.0379% (0.11 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 138.4: * O T HA ILE 103 - HB ILE 103 2.96 +/- 0.01 99.963% * 97.5596% (1.00 5.66 138.37) = 100.000% kept HA ASP- 44 - HB ILE 103 13.33 +/- 0.42 0.012% * 0.3260% (0.95 0.02 0.02) = 0.000% T HA THR 39 - HB ILE 103 14.31 +/- 0.23 0.008% * 0.2503% (0.73 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 15.51 +/- 0.50 0.005% * 0.3378% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 14.23 +/- 0.54 0.008% * 0.0958% (0.28 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 18.45 +/- 0.52 0.002% * 0.3378% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 23.81 +/- 0.44 0.000% * 0.2760% (0.80 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 21.64 +/- 0.61 0.001% * 0.1064% (0.31 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.17 +/- 0.39 0.000% * 0.2090% (0.61 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 32.24 +/- 1.72 0.000% * 0.3182% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 25.77 +/- 0.77 0.000% * 0.0767% (0.22 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 30.20 +/- 1.82 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.86, 1.86, 38.31 ppm): 1 diagonal assignment: * HB ILE 103 - HB ILE 103 (1.00) kept Peak 1256 (0.98, 1.86, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.845, support = 4.93, residual support = 138.4: * O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.01 51.898% * 69.5632% (1.00 5.02 138.37) = 71.949% kept O T QD1 ILE 103 - HB ILE 103 2.17 +/- 0.17 48.074% * 29.2782% (0.45 4.71 138.37) = 28.051% kept QD2 LEU 40 - HB ILE 103 7.68 +/- 0.34 0.025% * 0.2675% (0.97 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 11.78 +/- 0.83 0.002% * 0.2716% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.74 +/- 0.21 0.000% * 0.1569% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.77 +/- 0.51 0.000% * 0.1139% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.98 +/- 0.33 0.000% * 0.0771% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.10 +/- 0.60 0.000% * 0.2716% (0.98 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1257 (0.96, 1.86, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.763, support = 4.79, residual support = 138.4: * O T QD1 ILE 103 - HB ILE 103 2.17 +/- 0.17 48.074% * 76.9679% (0.92 4.71 138.37) = 76.300% kept O T QG2 ILE 103 - HB ILE 103 2.13 +/- 0.01 51.898% * 22.1463% (0.25 5.02 138.37) = 23.700% kept QD2 LEU 40 - HB ILE 103 7.68 +/- 0.34 0.025% * 0.0546% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 11.78 +/- 0.83 0.002% * 0.0620% (0.18 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.98 +/- 0.33 0.000% * 0.3530% (1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.74 +/- 0.21 0.000% * 0.2955% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.10 +/- 0.60 0.000% * 0.1207% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 138.4: * O T HA ILE 103 - QG2 ILE 103 2.72 +/- 0.04 99.911% * 97.4359% (1.00 5.38 138.37) = 100.000% kept HA ASP- 44 - QG2 ILE 103 9.80 +/- 0.36 0.047% * 0.3425% (0.95 0.02 0.02) = 0.000% T HA THR 39 - QG2 ILE 103 11.96 +/- 0.15 0.014% * 0.2629% (0.73 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 12.94 +/- 0.33 0.009% * 0.3549% (0.98 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 14.70 +/- 0.37 0.004% * 0.3549% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 12.47 +/- 0.34 0.011% * 0.1007% (0.28 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 16.28 +/- 0.51 0.002% * 0.1118% (0.31 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 19.49 +/- 0.26 0.001% * 0.2900% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.37 +/- 0.28 0.001% * 0.2196% (0.61 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 26.47 +/- 1.35 0.000% * 0.3343% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 20.83 +/- 0.65 0.001% * 0.0806% (0.22 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 24.71 +/- 1.42 0.000% * 0.1118% (0.31 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 5.02, residual support = 138.3: * O T HB ILE 103 - QG2 ILE 103 2.13 +/- 0.01 78.214% * 96.8701% (1.00 5.02 138.37) = 99.946% kept QB LYS+ 106 - QG2 ILE 103 3.15 +/- 0.34 9.313% * 0.3090% (0.80 0.02 0.02) = 0.038% O T HG12 ILE 103 - QG2 ILE 103 2.97 +/- 0.21 11.613% * 0.0764% (0.20 0.02 138.37) = 0.012% HB3 ASP- 105 - QG2 ILE 103 4.54 +/- 0.22 0.853% * 0.3825% (0.99 0.02 5.24) = 0.004% HB3 GLN 90 - QG2 ILE 103 12.31 +/- 0.49 0.002% * 0.3461% (0.90 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 103 14.10 +/- 0.26 0.001% * 0.3651% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 15.69 +/- 0.27 0.000% * 0.3223% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.31 +/- 0.69 0.001% * 0.0962% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 17.00 +/- 0.68 0.000% * 0.3851% (1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 14.96 +/- 0.42 0.001% * 0.1587% (0.41 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.73 +/- 0.30 0.001% * 0.1448% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 16.87 +/- 0.32 0.000% * 0.1587% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 21.26 +/- 0.32 0.000% * 0.3851% (1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.92, residual support = 138.4: * T HA ILE 103 - QD1 ILE 103 3.42 +/- 0.27 99.393% * 97.1999% (0.92 4.92 138.37) = 99.998% kept HA ASP- 44 - QD1 ILE 103 9.99 +/- 0.54 0.197% * 0.3741% (0.87 0.02 0.02) = 0.001% HA SER 85 - QD1 ILE 103 10.95 +/- 0.41 0.109% * 0.3876% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - QD1 ILE 103 9.82 +/- 0.39 0.203% * 0.1099% (0.26 0.02 0.02) = 0.000% T HA THR 39 - QD1 ILE 103 12.21 +/- 0.54 0.049% * 0.2871% (0.67 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 13.57 +/- 0.62 0.031% * 0.3876% (0.90 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 17.87 +/- 0.45 0.006% * 0.3166% (0.74 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 17.48 +/- 0.71 0.007% * 0.1221% (0.28 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.67 +/- 0.74 0.002% * 0.2398% (0.56 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 26.48 +/- 1.50 0.001% * 0.3650% (0.85 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 20.99 +/- 0.88 0.002% * 0.0880% (0.21 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 24.76 +/- 1.69 0.001% * 0.1221% (0.28 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.8, support = 4.7, residual support = 138.4: * O T HB ILE 103 - QD1 ILE 103 2.17 +/- 0.17 48.814% * 81.4532% (0.92 4.71 138.37) = 83.414% kept O T HG12 ILE 103 - QD1 ILE 103 2.15 +/- 0.02 49.978% * 15.8118% (0.18 4.62 138.37) = 16.579% kept QB LYS+ 106 - QD1 ILE 103 4.70 +/- 0.82 1.158% * 0.2768% (0.74 0.02 0.02) = 0.007% HB3 ASP- 105 - QD1 ILE 103 7.36 +/- 0.66 0.044% * 0.3426% (0.91 0.02 5.24) = 0.000% HB3 GLN 90 - QD1 ILE 103 11.50 +/- 0.77 0.002% * 0.3100% (0.83 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.11 +/- 0.63 0.001% * 0.3270% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 13.97 +/- 0.38 0.001% * 0.2887% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 12.97 +/- 0.95 0.001% * 0.0862% (0.23 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 18.55 +/- 0.68 0.000% * 0.3449% (0.92 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 16.11 +/- 0.78 0.000% * 0.1297% (0.35 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.51 +/- 0.84 0.000% * 0.1421% (0.38 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 17.92 +/- 0.54 0.000% * 0.1421% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 21.96 +/- 0.73 0.000% * 0.3449% (0.92 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 220.1: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.942% * 99.1464% (0.87 5.98 220.09) = 100.000% kept QG2 VAL 108 - HA LEU 104 11.89 +/- 0.95 0.029% * 0.3690% (0.96 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 13.50 +/- 0.93 0.015% * 0.2165% (0.56 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.69 +/- 0.75 0.012% * 0.0670% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 20.29 +/- 0.98 0.001% * 0.2012% (0.52 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 220.1: * O T HB3 LEU 104 - HA LEU 104 2.46 +/- 0.04 99.949% * 97.9440% (0.76 5.31 220.09) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.34 +/- 0.48 0.035% * 0.4663% (0.96 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 12.45 +/- 0.49 0.006% * 0.4789% (0.99 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 14.26 +/- 0.53 0.003% * 0.4789% (0.99 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 14.39 +/- 0.30 0.003% * 0.4333% (0.89 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.23 +/- 0.55 0.004% * 0.1986% (0.41 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.85, residual support = 220.1: * O T HG LEU 104 - HA LEU 104 3.41 +/- 0.15 98.366% * 98.3986% (1.00 5.85 220.09) = 99.997% kept HB3 LYS+ 121 - HA LEU 104 8.33 +/- 0.53 0.518% * 0.3362% (1.00 0.02 0.02) = 0.002% HD2 LYS+ 121 - HA LEU 104 7.66 +/- 0.85 1.084% * 0.1038% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 111 - HA LEU 104 16.54 +/- 0.62 0.008% * 0.3295% (0.98 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 15.80 +/- 1.08 0.011% * 0.2309% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 20.47 +/- 0.30 0.002% * 0.3244% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 17.76 +/- 1.26 0.005% * 0.1262% (0.37 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 19.25 +/- 0.40 0.003% * 0.0665% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 20.81 +/- 0.47 0.002% * 0.0838% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 220.1: * T QD1 LEU 104 - HA LEU 104 3.62 +/- 0.09 99.642% * 98.6497% (0.96 5.31 220.09) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.28 +/- 0.41 0.203% * 0.1584% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.33 +/- 0.36 0.041% * 0.2945% (0.76 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 104 12.53 +/- 0.78 0.065% * 0.1584% (0.41 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 13.84 +/- 0.20 0.033% * 0.0961% (0.25 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 17.29 +/- 0.67 0.009% * 0.3343% (0.87 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.35 +/- 0.61 0.006% * 0.3086% (0.80 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 6.06, residual support = 220.1: * T QD2 LEU 104 - HA LEU 104 1.98 +/- 0.22 99.878% * 98.9977% (1.00 6.06 220.09) = 100.000% kept T QD1 LEU 98 - HA LEU 104 6.71 +/- 0.21 0.092% * 0.1009% (0.31 0.02 4.46) = 0.000% QG1 VAL 43 - HA LEU 104 9.57 +/- 0.34 0.012% * 0.1115% (0.34 0.02 0.02) = 0.000% T QG1 VAL 41 - HA LEU 104 8.90 +/- 0.29 0.017% * 0.0647% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 17.32 +/- 0.46 0.000% * 0.3155% (0.96 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 16.71 +/- 0.31 0.000% * 0.1851% (0.56 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.90 +/- 0.54 0.000% * 0.2246% (0.69 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 220.1: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.989% * 99.1536% (0.87 5.98 220.09) = 100.000% kept HA TRP 87 - HB2 LEU 104 14.60 +/- 0.33 0.008% * 0.1490% (0.39 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 19.16 +/- 0.36 0.002% * 0.2283% (0.60 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 21.44 +/- 0.52 0.001% * 0.2540% (0.66 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 25.81 +/- 1.44 0.000% * 0.2150% (0.56 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.04, 1.04, 43.48 ppm): 1 diagonal assignment: * HB2 LEU 104 - HB2 LEU 104 (0.75) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 5.38, residual support = 220.1: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.969% * 97.9735% (0.66 5.38 220.09) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.07 +/- 0.43 0.025% * 0.4596% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 11.18 +/- 0.51 0.002% * 0.4720% (0.86 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.48 +/- 0.61 0.002% * 0.1958% (0.36 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 12.16 +/- 0.59 0.001% * 0.4720% (0.86 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 12.01 +/- 0.35 0.001% * 0.4271% (0.78 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 220.1: * O T HG LEU 104 - HB2 LEU 104 2.33 +/- 0.12 99.595% * 98.4370% (0.87 6.00 220.09) = 99.999% kept HB3 LYS+ 121 - HB2 LEU 104 7.27 +/- 0.59 0.131% * 0.3281% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 104 7.07 +/- 1.26 0.267% * 0.1013% (0.27 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 13.63 +/- 1.04 0.003% * 0.2254% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.70 +/- 0.73 0.001% * 0.3216% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 18.06 +/- 0.37 0.000% * 0.3167% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 15.64 +/- 1.22 0.001% * 0.1231% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 17.93 +/- 0.46 0.001% * 0.0818% (0.22 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 17.37 +/- 0.40 0.001% * 0.0649% (0.17 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.60, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.837, support = 5.38, residual support = 220.1: * O T QD1 LEU 104 - HB2 LEU 104 2.58 +/- 0.17 99.848% * 98.6692% (0.84 5.38 220.09) = 100.000% kept T QD1 LEU 63 - HB2 LEU 104 8.17 +/- 0.46 0.108% * 0.1561% (0.36 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 104 10.72 +/- 0.84 0.023% * 0.1561% (0.36 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 11.88 +/- 0.48 0.011% * 0.2903% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 12.89 +/- 0.27 0.007% * 0.0947% (0.22 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 16.30 +/- 0.64 0.002% * 0.3294% (0.75 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 16.88 +/- 0.60 0.001% * 0.3041% (0.69 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.28, residual support = 220.1: * O T QD2 LEU 104 - HB2 LEU 104 3.15 +/- 0.04 96.906% * 99.0338% (0.87 6.28 220.09) = 99.997% kept QD1 LEU 98 - HB2 LEU 104 6.06 +/- 0.40 2.089% * 0.0973% (0.27 0.02 4.46) = 0.002% QG1 VAL 43 - HB2 LEU 104 8.03 +/- 0.38 0.371% * 0.1075% (0.30 0.02 0.02) = 0.000% T QG1 VAL 41 - HB2 LEU 104 7.38 +/- 0.33 0.611% * 0.0624% (0.17 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 15.14 +/- 0.48 0.008% * 0.3042% (0.84 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 14.37 +/- 0.35 0.011% * 0.1784% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 17.10 +/- 0.66 0.004% * 0.2165% (0.60 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 220.1: * O T HA LEU 104 - HB3 LEU 104 2.46 +/- 0.04 99.998% * 99.0471% (0.76 5.31 220.09) = 100.000% kept HA TRP 87 - HB3 LEU 104 16.01 +/- 0.35 0.001% * 0.1678% (0.34 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 20.56 +/- 0.39 0.000% * 0.2571% (0.52 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 22.47 +/- 0.58 0.000% * 0.2860% (0.58 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 26.66 +/- 1.46 0.000% * 0.2421% (0.49 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.38, residual support = 220.1: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.997% * 99.0530% (0.66 5.38 220.09) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 12.44 +/- 0.89 0.001% * 0.4094% (0.74 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 12.02 +/- 0.96 0.001% * 0.2402% (0.43 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.78 +/- 0.87 0.001% * 0.0743% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 19.32 +/- 1.10 0.000% * 0.2232% (0.40 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.27, residual support = 220.1: * O T HG LEU 104 - HB3 LEU 104 2.98 +/- 0.02 96.212% * 98.2260% (0.76 5.27 220.09) = 99.993% kept HB3 LYS+ 121 - HB3 LEU 104 6.68 +/- 0.64 0.976% * 0.3724% (0.76 0.02 0.02) = 0.004% HD2 LYS+ 121 - HB3 LEU 104 6.30 +/- 1.31 2.790% * 0.1149% (0.24 0.02 0.02) = 0.003% QD LYS+ 66 - HB3 LEU 104 13.68 +/- 1.12 0.012% * 0.2558% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 16.34 +/- 0.70 0.004% * 0.3650% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 16.90 +/- 1.27 0.003% * 0.1398% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 19.64 +/- 0.37 0.001% * 0.3594% (0.74 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 18.68 +/- 0.60 0.002% * 0.0929% (0.19 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 18.73 +/- 0.43 0.002% * 0.0737% (0.15 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.60, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 5.0, residual support = 220.1: * O T QD1 LEU 104 - HB3 LEU 104 2.18 +/- 0.19 99.962% * 98.5685% (0.74 5.00 220.09) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 8.88 +/- 0.50 0.027% * 0.1680% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.14 +/- 0.47 0.004% * 0.3122% (0.58 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 12.09 +/- 0.85 0.005% * 0.1680% (0.31 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 17.70 +/- 0.65 0.000% * 0.3544% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 14.13 +/- 0.24 0.002% * 0.1019% (0.19 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 18.32 +/- 0.61 0.000% * 0.3271% (0.61 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1283 (0.73, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 5.52, residual support = 220.1: * O T QD2 LEU 104 - HB3 LEU 104 2.66 +/- 0.14 99.610% * 98.9005% (0.76 5.52 220.09) = 100.000% kept QD1 LEU 98 - HB3 LEU 104 7.35 +/- 0.34 0.238% * 0.1107% (0.24 0.02 4.46) = 0.000% T QG1 VAL 41 - HB3 LEU 104 8.60 +/- 0.37 0.095% * 0.0710% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.48 +/- 0.38 0.052% * 0.1223% (0.26 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 16.35 +/- 0.52 0.002% * 0.3461% (0.74 0.02 0.02) = 0.000% T QG2 VAL 18 - HB3 LEU 104 15.59 +/- 0.40 0.003% * 0.2030% (0.43 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.42 +/- 0.65 0.001% * 0.2463% (0.52 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1284 (4.32, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.85, residual support = 220.1: * O T HA LEU 104 - HG LEU 104 3.41 +/- 0.15 99.977% * 99.1356% (1.00 5.85 220.09) = 100.000% kept HA TRP 87 - HG LEU 104 14.58 +/- 0.42 0.017% * 0.1522% (0.45 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 19.01 +/- 0.48 0.003% * 0.2332% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 21.13 +/- 0.60 0.002% * 0.2594% (0.76 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 25.20 +/- 1.65 0.001% * 0.2196% (0.65 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 220.1: * O T HB2 LEU 104 - HG LEU 104 2.33 +/- 0.12 99.988% * 99.1494% (0.87 6.00 220.09) = 100.000% kept QG2 VAL 108 - HG LEU 104 13.08 +/- 0.96 0.004% * 0.3677% (0.97 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 13.62 +/- 0.98 0.004% * 0.2157% (0.57 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.84 +/- 0.99 0.004% * 0.0667% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 20.96 +/- 1.09 0.000% * 0.2005% (0.53 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.27, residual support = 220.1: * O T HB3 LEU 104 - HG LEU 104 2.98 +/- 0.02 99.310% * 97.9325% (0.76 5.27 220.09) = 99.997% kept QG1 VAL 70 - HG LEU 104 7.10 +/- 0.55 0.599% * 0.4689% (0.97 0.02 0.02) = 0.003% QD1 LEU 71 - HG LEU 104 11.57 +/- 0.56 0.031% * 0.4816% (0.99 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 12.64 +/- 0.61 0.018% * 0.4816% (0.99 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 12.65 +/- 0.41 0.017% * 0.4357% (0.90 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 12.00 +/- 0.71 0.025% * 0.1997% (0.41 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.53, 1.53, 26.82 ppm): 1 diagonal assignment: * HG LEU 104 - HG LEU 104 (1.00) kept Peak 1288 (0.60, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.27, residual support = 220.1: * O T QD1 LEU 104 - HG LEU 104 2.11 +/- 0.02 99.976% * 98.6421% (0.97 5.27 220.09) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.68 +/- 0.52 0.012% * 0.1593% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 10.32 +/- 0.80 0.009% * 0.1593% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.72 +/- 0.50 0.001% * 0.2962% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 16.06 +/- 0.67 0.001% * 0.3362% (0.87 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 13.69 +/- 0.32 0.001% * 0.0966% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 16.83 +/- 0.62 0.000% * 0.3103% (0.80 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 220.1: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.01 99.580% * 98.9901% (1.00 6.01 220.09) = 100.000% kept QD1 LEU 98 - HG LEU 104 5.90 +/- 0.35 0.234% * 0.1017% (0.31 0.02 4.46) = 0.000% T QG1 VAL 41 - HG LEU 104 6.38 +/- 0.40 0.149% * 0.0652% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 104 8.06 +/- 0.41 0.035% * 0.1124% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 14.83 +/- 0.55 0.001% * 0.3179% (0.97 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 14.93 +/- 0.42 0.001% * 0.1865% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.86 +/- 0.74 0.000% * 0.2263% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 220.1: * T HA LEU 104 - QD1 LEU 104 3.62 +/- 0.09 99.223% * 98.5655% (0.96 5.31 220.09) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.28 +/- 0.41 0.202% * 0.0684% (0.18 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 9.98 +/- 0.45 0.237% * 0.0308% (0.08 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 14.05 +/- 0.53 0.032% * 0.1670% (0.43 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 11.90 +/- 0.75 0.086% * 0.0524% (0.14 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 12.53 +/- 0.78 0.065% * 0.0684% (0.18 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.41 +/- 0.50 0.064% * 0.0471% (0.12 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 17.30 +/- 0.71 0.009% * 0.2846% (0.74 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 17.76 +/- 0.54 0.008% * 0.2558% (0.66 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.45 +/- 0.72 0.018% * 0.0524% (0.14 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 20.53 +/- 1.35 0.003% * 0.2409% (0.62 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 15.95 +/- 1.55 0.017% * 0.0444% (0.11 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 14.52 +/- 0.26 0.024% * 0.0308% (0.08 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 18.02 +/- 0.23 0.007% * 0.0471% (0.12 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 19.90 +/- 1.21 0.004% * 0.0444% (0.11 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.75, support = 5.41, residual support = 221.9: * O T HB2 LEU 104 - QD1 LEU 104 2.58 +/- 0.17 23.654% * 94.9673% (0.84 5.38 220.09) = 89.163% kept O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.02 74.296% * 3.6735% (0.03 5.60 236.73) = 10.833% kept T QD1 ILE 119 - QD1 LEU 63 4.48 +/- 0.63 1.975% * 0.0424% (0.10 0.02 0.02) = 0.003% T HB2 LEU 104 - QD1 LEU 63 8.17 +/- 0.46 0.024% * 0.0650% (0.15 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 10.82 +/- 0.93 0.005% * 0.2303% (0.55 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 11.91 +/- 0.78 0.002% * 0.3925% (0.93 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 9.21 +/- 0.32 0.011% * 0.0723% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 9.01 +/- 0.90 0.015% * 0.0394% (0.09 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.27 +/- 0.96 0.007% * 0.0712% (0.17 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 10.72 +/- 0.84 0.005% * 0.0650% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 12.48 +/- 0.79 0.002% * 0.0723% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.59 +/- 0.99 0.000% * 0.2140% (0.51 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 13.89 +/- 0.89 0.001% * 0.0424% (0.10 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.21 +/- 1.22 0.003% * 0.0131% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 18.62 +/- 1.10 0.000% * 0.0394% (0.09 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1292 (0.86, 0.60, 26.08 ppm): 18 chemical-shift based assignments, quality = 0.688, support = 5.06, residual support = 221.3: * O T HB3 LEU 104 - QD1 LEU 104 2.18 +/- 0.19 56.368% * 87.1334% (0.74 5.00 220.09) = 92.562% kept O T HB3 LEU 63 - QD1 LEU 63 2.33 +/- 0.15 38.955% * 10.1172% (0.07 5.86 236.73) = 7.428% kept QD1 LEU 71 - QD1 LEU 73 4.39 +/- 1.04 3.719% * 0.0833% (0.18 0.02 0.02) = 0.006% QG1 VAL 70 - QD1 LEU 104 5.18 +/- 0.57 0.378% * 0.4401% (0.93 0.02 0.02) = 0.003% QG1 VAL 18 - QD1 LEU 63 5.64 +/- 0.45 0.226% * 0.0753% (0.16 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 6.21 +/- 0.52 0.117% * 0.0753% (0.16 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.41 +/- 0.44 0.094% * 0.0811% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.90 +/- 0.44 0.060% * 0.0833% (0.18 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 9.45 +/- 0.62 0.009% * 0.4520% (0.96 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.83 +/- 0.67 0.008% * 0.4520% (0.96 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 7.95 +/- 0.61 0.027% * 0.0811% (0.17 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.62 +/- 0.76 0.010% * 0.1875% (0.40 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 10.76 +/- 0.56 0.004% * 0.4090% (0.87 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 8.88 +/- 0.50 0.013% * 0.0642% (0.14 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 10.15 +/- 0.79 0.006% * 0.0833% (0.18 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.96 +/- 1.19 0.004% * 0.0345% (0.07 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 12.09 +/- 0.85 0.002% * 0.0642% (0.14 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 15.17 +/- 0.79 0.001% * 0.0833% (0.18 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.27, residual support = 220.1: * O T HG LEU 104 - QD1 LEU 104 2.11 +/- 0.02 98.353% * 97.4555% (0.97 5.27 220.09) = 99.999% kept HD2 LYS+ 121 - QD1 LEU 104 6.65 +/- 1.59 0.449% * 0.1140% (0.30 0.02 0.02) = 0.001% HB3 LYS+ 121 - QD1 LEU 104 6.91 +/- 0.66 0.101% * 0.3695% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 6.58 +/- 0.66 0.134% * 0.0681% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 5.55 +/- 0.48 0.347% * 0.0255% (0.07 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 5.43 +/- 0.53 0.401% * 0.0135% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.50 +/- 0.61 0.061% * 0.0467% (0.12 0.02 5.63) = 0.000% QD LYS+ 66 - QD1 LEU 104 11.14 +/- 1.14 0.006% * 0.2538% (0.66 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 7.67 +/- 0.74 0.052% * 0.0210% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.24 +/- 0.55 0.015% * 0.0667% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 9.17 +/- 0.19 0.015% * 0.0657% (0.17 0.02 46.15) = 0.000% T HG LEU 104 - QD1 LEU 63 9.68 +/- 0.52 0.011% * 0.0681% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 9.95 +/- 0.56 0.010% * 0.0657% (0.17 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 10.32 +/- 0.80 0.008% * 0.0681% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.50 +/- 0.27 0.024% * 0.0170% (0.04 0.02 1.25) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 12.50 +/- 1.22 0.003% * 0.1387% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 15.44 +/- 0.70 0.001% * 0.3622% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.63 +/- 0.67 0.000% * 0.3566% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.25 +/- 0.70 0.001% * 0.0921% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 14.94 +/- 1.08 0.001% * 0.0681% (0.18 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 14.94 +/- 0.64 0.001% * 0.0731% (0.19 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.34 +/- 0.99 0.001% * 0.0467% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 16.75 +/- 0.91 0.000% * 0.0667% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 14.43 +/- 0.69 0.001% * 0.0255% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 14.01 +/- 1.06 0.001% * 0.0170% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 13.31 +/- 0.46 0.002% * 0.0135% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 15.26 +/- 1.16 0.001% * 0.0210% (0.05 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1294 (0.60, 0.60, 26.08 ppm): 3 diagonal assignments: * QD1 LEU 104 - QD1 LEU 104 (0.93) kept QD1 LEU 73 - QD1 LEU 73 (0.07) kept QD1 LEU 63 - QD1 LEU 63 (0.07) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.54, residual support = 220.1: * O T QD2 LEU 104 - QD1 LEU 104 2.10 +/- 0.02 78.938% * 98.3797% (0.97 5.54 220.09) = 99.994% kept QG1 VAL 43 - QD1 LEU 73 3.10 +/- 0.62 13.654% * 0.0223% (0.06 0.02 8.46) = 0.004% T QG1 VAL 41 - QD1 LEU 73 3.68 +/- 0.61 6.184% * 0.0129% (0.04 0.02 1.26) = 0.001% QD1 ILE 19 - QD1 LEU 73 4.98 +/- 0.48 0.565% * 0.0631% (0.17 0.02 4.11) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.48 +/- 0.53 0.114% * 0.1096% (0.30 0.02 4.46) = 0.000% T QG1 VAL 41 - QD1 LEU 104 6.20 +/- 0.57 0.152% * 0.0703% (0.19 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 7.91 +/- 0.61 0.034% * 0.1211% (0.33 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 6.13 +/- 0.58 0.138% * 0.0202% (0.05 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 6.75 +/- 0.28 0.074% * 0.0370% (0.10 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 63 7.61 +/- 0.42 0.038% * 0.0370% (0.10 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.66 +/- 0.38 0.034% * 0.0223% (0.06 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.35 +/- 0.42 0.010% * 0.0654% (0.18 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 9.15 +/- 0.59 0.013% * 0.0449% (0.12 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 12.70 +/- 0.63 0.002% * 0.3426% (0.93 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 10.04 +/- 0.66 0.007% * 0.0654% (0.18 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.52 +/- 0.64 0.020% * 0.0202% (0.05 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.77 +/- 0.57 0.002% * 0.2010% (0.55 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 10.20 +/- 0.59 0.007% * 0.0449% (0.12 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 11.13 +/- 0.53 0.004% * 0.0631% (0.17 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 9.17 +/- 0.39 0.012% * 0.0129% (0.04 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.72 +/- 0.75 0.000% * 0.2439% (0.66 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 6.06, residual support = 220.1: * T HA LEU 104 - QD2 LEU 104 1.98 +/- 0.22 99.962% * 98.9256% (1.00 6.06 220.09) = 100.000% kept T HA LEU 104 - QG1 VAL 41 8.90 +/- 0.29 0.017% * 0.0175% (0.05 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.14 +/- 0.55 0.007% * 0.0384% (0.12 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 12.91 +/- 0.45 0.002% * 0.1468% (0.45 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 16.55 +/- 0.53 0.000% * 0.2249% (0.69 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 10.26 +/- 0.46 0.007% * 0.0079% (0.02 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 19.28 +/- 0.73 0.000% * 0.2502% (0.76 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 15.01 +/- 1.21 0.001% * 0.0325% (0.10 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 16.71 +/- 0.31 0.000% * 0.0502% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 13.60 +/- 0.61 0.001% * 0.0134% (0.04 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 13.31 +/- 0.53 0.001% * 0.0121% (0.04 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 22.46 +/- 1.44 0.000% * 0.2118% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 15.18 +/- 0.28 0.001% * 0.0226% (0.07 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 17.48 +/- 0.32 0.000% * 0.0346% (0.11 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 17.08 +/- 1.61 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.28, residual support = 220.1: * O T HB2 LEU 104 - QD2 LEU 104 3.15 +/- 0.04 98.928% * 98.9561% (0.87 6.28 220.09) = 100.000% kept QG2 VAL 108 - QD2 LEU 104 11.39 +/- 0.84 0.048% * 0.3504% (0.97 0.02 0.02) = 0.000% T HB2 LEU 104 - QG1 VAL 41 7.38 +/- 0.33 0.624% * 0.0169% (0.05 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 12.21 +/- 0.92 0.034% * 0.2055% (0.57 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.18 +/- 0.77 0.033% * 0.0636% (0.18 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 11.15 +/- 0.35 0.051% * 0.0316% (0.09 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 9.57 +/- 0.82 0.154% * 0.0098% (0.03 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 13.32 +/- 0.36 0.018% * 0.0538% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 12.37 +/- 0.80 0.029% * 0.0188% (0.05 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 14.37 +/- 0.35 0.011% * 0.0484% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 18.52 +/- 0.86 0.003% * 0.1910% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 14.59 +/- 0.69 0.010% * 0.0293% (0.08 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 13.57 +/- 0.73 0.017% * 0.0110% (0.03 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 12.06 +/- 0.97 0.037% * 0.0034% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 19.30 +/- 0.84 0.002% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1298 (0.86, 0.73, 22.45 ppm): 18 chemical-shift based assignments, quality = 0.545, support = 5.04, residual support = 171.0: * O T HB3 LEU 104 - QD2 LEU 104 2.66 +/- 0.14 20.067% * 86.1552% (0.76 5.52 220.09) = 65.003% kept O T QG1 VAL 18 - QG2 VAL 18 2.10 +/- 0.01 79.309% * 11.7360% (0.14 4.17 79.82) = 34.995% kept QG1 VAL 70 - QD2 LEU 104 7.19 +/- 0.59 0.054% * 0.3945% (0.97 0.02 0.02) = 0.001% QD1 LEU 71 - QG1 VAL 41 5.40 +/- 0.21 0.281% * 0.0218% (0.05 0.02 2.75) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.24 +/- 1.05 0.078% * 0.0623% (0.15 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.23 +/- 0.27 0.120% * 0.0212% (0.05 0.02 2.74) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.99 +/- 0.57 0.004% * 0.4052% (0.99 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 11.06 +/- 0.54 0.004% * 0.4052% (0.99 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 12.15 +/- 0.37 0.002% * 0.3666% (0.90 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 9.29 +/- 0.56 0.012% * 0.0606% (0.15 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.61 +/- 0.63 0.003% * 0.1681% (0.41 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 8.64 +/- 0.72 0.018% * 0.0258% (0.06 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.29 +/- 0.46 0.023% * 0.0197% (0.05 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.60 +/- 0.37 0.018% * 0.0168% (0.04 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 13.74 +/- 0.35 0.001% * 0.0623% (0.15 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.88 +/- 0.77 0.004% * 0.0090% (0.02 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.59 +/- 0.40 0.000% * 0.0480% (0.12 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 13.83 +/- 0.43 0.001% * 0.0218% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 6.01, residual support = 220.1: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.01 98.320% * 98.0558% (1.00 6.01 220.09) = 99.999% kept HD3 LYS+ 74 - QG2 VAL 18 4.61 +/- 0.32 1.056% * 0.0484% (0.15 0.02 0.02) = 0.001% HB3 LYS+ 121 - QD2 LEU 104 8.14 +/- 0.54 0.035% * 0.3263% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 7.55 +/- 1.11 0.078% * 0.1007% (0.31 0.02 0.02) = 0.000% T HG LEU 104 - QG1 VAL 41 6.38 +/- 0.40 0.147% * 0.0175% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 6.17 +/- 0.94 0.219% * 0.0066% (0.02 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 7.17 +/- 0.16 0.067% * 0.0099% (0.03 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 13.27 +/- 1.13 0.002% * 0.2241% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG2 VAL 18 8.30 +/- 1.02 0.034% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.62 +/- 0.54 0.001% * 0.3198% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 13.55 +/- 1.16 0.002% * 0.1225% (0.38 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 11.68 +/- 0.50 0.004% * 0.0344% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.63 +/- 0.36 0.000% * 0.3149% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.05 +/- 0.25 0.005% * 0.0188% (0.06 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.04 +/- 0.44 0.018% * 0.0035% (0.01 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 14.93 +/- 0.42 0.001% * 0.0501% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.62 +/- 0.44 0.001% * 0.0646% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 12.68 +/- 0.56 0.002% * 0.0175% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 12.68 +/- 0.72 0.002% * 0.0169% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.22 +/- 0.49 0.001% * 0.0491% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 15.55 +/- 0.49 0.001% * 0.0501% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.51 +/- 0.62 0.000% * 0.0814% (0.25 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.69 +/- 0.87 0.002% * 0.0120% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 12.73 +/- 1.18 0.003% * 0.0054% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 16.41 +/- 0.76 0.000% * 0.0155% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 16.95 +/- 0.70 0.000% * 0.0172% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.14 +/- 0.62 0.001% * 0.0044% (0.01 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.60, 0.73, 22.45 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.54, residual support = 220.1: * O T QD1 LEU 104 - QD2 LEU 104 2.10 +/- 0.02 92.321% * 98.3701% (0.97 5.54 220.09) = 99.999% kept T QD1 LEU 73 - QG1 VAL 41 3.68 +/- 0.61 7.259% * 0.0081% (0.02 0.02 1.26) = 0.001% T QD1 LEU 104 - QG1 VAL 41 6.20 +/- 0.57 0.178% * 0.0191% (0.05 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 6.75 +/- 0.28 0.087% * 0.0232% (0.06 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.35 +/- 0.42 0.012% * 0.1512% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.04 +/- 0.66 0.008% * 0.1512% (0.41 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 7.61 +/- 0.42 0.044% * 0.0232% (0.06 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 8.44 +/- 0.31 0.022% * 0.0453% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.29 +/- 0.40 0.002% * 0.2811% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 14.46 +/- 0.50 0.001% * 0.3191% (0.87 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 10.93 +/- 0.58 0.005% * 0.0490% (0.13 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.41 +/- 0.57 0.012% * 0.0171% (0.05 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 12.44 +/- 0.22 0.002% * 0.0917% (0.25 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 11.11 +/- 0.27 0.004% * 0.0432% (0.12 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.34 +/- 0.50 0.001% * 0.2946% (0.80 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 9.72 +/- 0.56 0.010% * 0.0158% (0.04 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 9.82 +/- 0.25 0.009% * 0.0141% (0.04 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 9.17 +/- 0.39 0.013% * 0.0081% (0.02 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.77 +/- 0.57 0.002% * 0.0546% (0.15 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 10.19 +/- 0.53 0.007% * 0.0049% (0.01 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.61 +/- 0.39 0.001% * 0.0151% (0.04 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.12, residual support = 39.9: * O T HB2 ASP- 105 - HA ASP- 105 2.59 +/- 0.12 99.925% * 97.2014% (0.95 3.12 39.91) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.21 +/- 0.20 0.051% * 0.3993% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.24 +/- 0.26 0.004% * 0.6454% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.82 +/- 0.29 0.012% * 0.1153% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.07 +/- 0.43 0.006% * 0.1466% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 16.84 +/- 0.90 0.001% * 0.3993% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.54 +/- 0.41 0.000% * 0.6569% (1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 19.51 +/- 0.37 0.001% * 0.1153% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 23.55 +/- 0.56 0.000% * 0.3205% (0.49 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.80, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.12, residual support = 39.9: * O T HA ASP- 105 - HB2 ASP- 105 2.59 +/- 0.12 99.999% * 98.6158% (0.95 3.12 39.91) = 100.000% kept HA LEU 80 - HB2 ASP- 105 22.42 +/- 0.43 0.000% * 0.4829% (0.72 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.96 +/- 0.60 0.000% * 0.5667% (0.85 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 24.38 +/- 0.65 0.000% * 0.2372% (0.36 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 22.93 +/- 0.26 0.000% * 0.0975% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1305 (2.23, 2.23, 47.73 ppm): 1 diagonal assignment: * HB2 ASP- 105 - HB2 ASP- 105 (0.89) kept Peak 1306 (5.63, 5.63, 56.31 ppm): 1 diagonal assignment: * HA LYS+ 106 - HA LYS+ 106 (1.00) kept Peak 1307 (1.87, 5.63, 56.31 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 131.0: * O T QB LYS+ 106 - HA LYS+ 106 2.41 +/- 0.14 97.499% * 97.3271% (1.00 6.12 131.01) = 99.993% kept HB3 ASP- 105 - HA LYS+ 106 4.60 +/- 0.28 2.255% * 0.2758% (0.87 0.02 19.04) = 0.007% HB ILE 103 - HA LYS+ 106 6.66 +/- 0.29 0.229% * 0.2546% (0.80 0.02 0.02) = 0.001% HB3 GLN 90 - HA LYS+ 106 12.42 +/- 0.56 0.006% * 0.3117% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 13.36 +/- 0.18 0.003% * 0.2430% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 13.48 +/- 0.45 0.003% * 0.0884% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 17.28 +/- 0.29 0.001% * 0.3173% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.72 +/- 0.22 0.001% * 0.3008% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 16.16 +/- 0.31 0.001% * 0.1307% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.81 +/- 0.72 0.000% * 0.1929% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 20.04 +/- 0.65 0.000% * 0.2430% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 21.26 +/- 0.22 0.000% * 0.2656% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 18.09 +/- 0.28 0.001% * 0.0491% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 131.0: * O T HG2 LYS+ 106 - HA LYS+ 106 2.89 +/- 0.58 99.816% * 99.1785% (1.00 5.03 131.01) = 100.000% kept HB3 LYS+ 111 - HA LYS+ 106 9.65 +/- 0.69 0.169% * 0.0608% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - HA LYS+ 106 17.09 +/- 0.54 0.004% * 0.3906% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 18.75 +/- 1.02 0.002% * 0.3012% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 14.91 +/- 0.28 0.009% * 0.0690% (0.18 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 131.0: * T QD LYS+ 106 - HA LYS+ 106 3.79 +/- 0.64 98.783% * 97.7688% (1.00 4.80 131.01) = 99.997% kept T QD LYS+ 99 - HA LYS+ 106 11.48 +/- 0.40 0.169% * 0.4065% (1.00 0.02 0.02) = 0.001% HB2 LEU 73 - HA LYS+ 106 12.45 +/- 0.49 0.100% * 0.3854% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 106 12.54 +/- 0.31 0.098% * 0.3403% (0.84 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 10.96 +/- 1.00 0.313% * 0.1016% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 11.10 +/- 0.33 0.206% * 0.1529% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.58 +/- 0.88 0.105% * 0.2959% (0.73 0.02 0.02) = 0.000% QG1 ILE 56 - HA LYS+ 106 11.79 +/- 0.22 0.142% * 0.1983% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 13.56 +/- 0.18 0.061% * 0.1675% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 16.00 +/- 0.44 0.022% * 0.1827% (0.45 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 4.43, residual support = 94.1: * T QE LYS+ 106 - HA LYS+ 106 4.13 +/- 0.37 54.764% * 64.4667% (1.00 4.80 131.01) = 69.044% kept HB2 PHE 97 - HA LYS+ 106 4.26 +/- 0.20 45.149% * 35.0582% (0.73 3.59 11.69) = 30.955% kept HB3 PHE 60 - HA LYS+ 106 13.23 +/- 1.20 0.064% * 0.2541% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 16.29 +/- 0.52 0.015% * 0.1845% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.99 +/- 0.61 0.008% * 0.0364% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1312 (5.63, 1.87, 37.27 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.12, residual support = 131.0: * O T HA LYS+ 106 - QB LYS+ 106 2.41 +/- 0.14 100.000% *100.0000% (1.00 6.12 131.01) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.87, 1.87, 37.27 ppm): 1 diagonal assignment: * QB LYS+ 106 - QB LYS+ 106 (1.00) kept Peak 1315 (1.56, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.14, residual support = 131.0: * O T HG2 LYS+ 106 - QB LYS+ 106 2.34 +/- 0.09 99.957% * 99.1955% (1.00 5.14 131.01) = 100.000% kept HB3 LYS+ 111 - QB LYS+ 106 8.75 +/- 0.60 0.040% * 0.0595% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 106 15.66 +/- 0.66 0.001% * 0.3825% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 18.52 +/- 0.89 0.000% * 0.2949% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 15.06 +/- 0.31 0.001% * 0.0676% (0.18 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 131.0: * O T QD LYS+ 106 - QB LYS+ 106 2.32 +/- 0.19 99.920% * 97.8143% (1.00 4.90 131.01) = 100.000% kept T QD LYS+ 99 - QB LYS+ 106 11.25 +/- 0.35 0.008% * 0.3983% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 9.29 +/- 0.86 0.033% * 0.0995% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.06 +/- 0.80 0.010% * 0.2898% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 12.02 +/- 0.28 0.006% * 0.3334% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 11.11 +/- 0.40 0.009% * 0.1498% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.95 +/- 0.50 0.004% * 0.3776% (0.95 0.02 0.02) = 0.000% T QG1 ILE 56 - QB LYS+ 106 11.87 +/- 0.25 0.006% * 0.1943% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 13.36 +/- 0.26 0.003% * 0.1641% (0.41 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 15.28 +/- 0.41 0.001% * 0.1790% (0.45 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 131.0: * T QE LYS+ 106 - QB LYS+ 106 2.31 +/- 0.48 98.973% * 98.9924% (1.00 4.90 131.01) = 99.997% kept T HB2 PHE 97 - QB LYS+ 106 5.55 +/- 0.25 1.018% * 0.2933% (0.73 0.02 11.69) = 0.003% HB3 PHE 60 - QB LYS+ 106 13.83 +/- 1.07 0.007% * 0.3821% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 15.96 +/- 0.56 0.002% * 0.2775% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 17.19 +/- 0.56 0.001% * 0.0547% (0.14 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1324 (5.63, 1.56, 25.37 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 131.0: * O T HA LYS+ 106 - HG2 LYS+ 106 2.89 +/- 0.58 99.994% * 99.6727% (1.00 5.03 131.01) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 18.75 +/- 1.02 0.002% * 0.2402% (0.61 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 17.09 +/- 0.54 0.004% * 0.0871% (0.22 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.87, 1.56, 25.37 ppm): 39 chemical-shift based assignments, quality = 0.715, support = 5.24, residual support = 135.1: * O T QB LYS+ 106 - HG2 LYS+ 106 2.34 +/- 0.09 24.485% * 53.0415% (1.00 5.14 131.01) = 46.576% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.24 +/- 0.02 30.971% * 33.6036% (0.57 5.68 154.89) = 37.324% kept O T QB LYS+ 81 - QG LYS+ 81 2.11 +/- 0.02 44.091% * 10.1800% (0.22 4.49 100.96) = 16.097% kept HB ILE 103 - HG2 LYS+ 106 5.19 +/- 0.57 0.257% * 0.1652% (0.80 0.02 0.02) = 0.002% HB3 ASP- 105 - HG2 LYS+ 106 6.29 +/- 0.50 0.075% * 0.1790% (0.87 0.02 19.04) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.86 +/- 0.23 0.101% * 0.0514% (0.25 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 12.12 +/- 1.17 0.002% * 0.2023% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.45 +/- 0.97 0.003% * 0.0759% (0.37 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 10.41 +/- 0.77 0.004% * 0.0445% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 8.95 +/- 0.62 0.008% * 0.0126% (0.06 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.59 +/- 0.71 0.000% * 0.1577% (0.76 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.17 +/- 1.45 0.000% * 0.2059% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.07 +/- 0.66 0.000% * 0.0956% (0.46 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.60 +/- 1.24 0.000% * 0.0574% (0.28 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.11 +/- 0.88 0.000% * 0.1952% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 16.70 +/- 1.34 0.000% * 0.0848% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 17.72 +/- 1.14 0.000% * 0.1086% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.85 +/- 1.21 0.000% * 0.1002% (0.49 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.52 +/- 0.89 0.000% * 0.1251% (0.61 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 15.66 +/- 0.66 0.000% * 0.0454% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.72 +/- 1.06 0.000% * 0.1252% (0.61 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.63 +/- 0.32 0.000% * 0.1249% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.06 +/- 0.38 0.000% * 0.0187% (0.09 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.06 +/- 0.51 0.000% * 0.0379% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.77 +/- 0.73 0.000% * 0.1577% (0.76 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 17.37 +/- 0.48 0.000% * 0.0347% (0.17 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.02 +/- 0.54 0.000% * 0.0429% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 23.22 +/- 1.02 0.000% * 0.1724% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 19.28 +/- 0.56 0.000% * 0.0364% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 20.30 +/- 0.57 0.000% * 0.0394% (0.19 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.15 +/- 0.68 0.000% * 0.0956% (0.46 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 25.52 +/- 0.71 0.000% * 0.1227% (0.59 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 20.56 +/- 0.62 0.000% * 0.0318% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 23.17 +/- 0.77 0.000% * 0.0348% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.25 +/- 0.56 0.000% * 0.1045% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 25.99 +/- 0.45 0.000% * 0.0275% (0.13 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.93 +/- 0.58 0.000% * 0.0193% (0.09 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.76 +/- 0.31 0.000% * 0.0347% (0.17 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 23.50 +/- 0.48 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.56, 1.56, 25.37 ppm): 3 diagonal assignments: * HG2 LYS+ 106 - HG2 LYS+ 106 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.22) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 131.0: * O T QD LYS+ 106 - HG2 LYS+ 106 2.32 +/- 0.10 99.868% * 94.9968% (1.00 4.11 131.01) = 100.000% kept HB2 LEU 73 - HG2 LYS+ 33 9.35 +/- 0.49 0.025% * 0.2651% (0.57 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 9.63 +/- 1.14 0.027% * 0.1152% (0.25 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 106 11.69 +/- 0.52 0.006% * 0.4610% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 9.14 +/- 0.52 0.029% * 0.0849% (0.18 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 12.13 +/- 1.26 0.006% * 0.2796% (0.61 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 13.42 +/- 1.40 0.003% * 0.4371% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.24 +/- 0.54 0.008% * 0.1734% (0.38 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 13.78 +/- 1.44 0.003% * 0.3859% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 13.96 +/- 1.06 0.002% * 0.3355% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 12.41 +/- 1.87 0.006% * 0.1052% (0.23 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 13.93 +/- 0.58 0.002% * 0.2249% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 13.14 +/- 0.18 0.003% * 0.0962% (0.21 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 15.46 +/- 1.03 0.001% * 0.1899% (0.41 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 17.81 +/- 1.54 0.001% * 0.2802% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.16 +/- 0.53 0.003% * 0.0418% (0.09 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 15.58 +/- 1.01 0.001% * 0.1017% (0.22 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 17.66 +/- 1.00 0.001% * 0.2071% (0.45 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 17.17 +/- 1.08 0.001% * 0.0699% (0.15 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 21.69 +/- 0.56 0.000% * 0.2341% (0.51 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 16.93 +/- 0.40 0.001% * 0.0495% (0.11 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 20.73 +/- 0.62 0.000% * 0.1364% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 19.69 +/- 1.14 0.000% * 0.0738% (0.16 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 22.44 +/- 0.51 0.000% * 0.1152% (0.25 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 22.05 +/- 0.37 0.000% * 0.1014% (0.22 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 25.05 +/- 1.11 0.000% * 0.1256% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 29.10 +/- 1.26 0.000% * 0.2035% (0.44 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 20.86 +/- 1.03 0.000% * 0.0253% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 22.45 +/- 0.49 0.000% * 0.0382% (0.08 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 29.67 +/- 0.50 0.000% * 0.0456% (0.10 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 131.0: * O T QE LYS+ 106 - HG2 LYS+ 106 2.66 +/- 0.29 98.147% * 97.4489% (1.00 4.11 131.01) = 99.994% kept HB2 PHE 97 - HG2 LYS+ 106 5.57 +/- 0.36 1.485% * 0.3442% (0.73 0.02 11.69) = 0.005% HB2 ASN 35 - HG2 LYS+ 33 7.36 +/- 0.51 0.294% * 0.0389% (0.08 0.02 0.67) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 10.96 +/- 0.24 0.025% * 0.1975% (0.42 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 10.56 +/- 0.36 0.030% * 0.0716% (0.15 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 15.62 +/- 1.36 0.004% * 0.4484% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.73 +/- 1.53 0.002% * 0.3256% (0.69 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 15.79 +/- 1.12 0.003% * 0.2087% (0.44 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 18.50 +/- 1.20 0.001% * 0.2874% (0.61 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 15.27 +/- 1.41 0.003% * 0.1043% (0.22 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 18.65 +/- 0.89 0.001% * 0.2719% (0.57 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 17.85 +/- 0.39 0.001% * 0.0986% (0.21 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.65 +/- 1.21 0.001% * 0.0641% (0.14 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 18.97 +/- 0.36 0.001% * 0.0757% (0.16 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.18 +/- 0.44 0.001% * 0.0141% (0.03 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.8, residual support = 131.0: * T HA LYS+ 106 - QD LYS+ 106 3.79 +/- 0.64 99.828% * 99.6626% (0.99 4.80 131.01) = 99.999% kept T HA LYS+ 106 - QD LYS+ 99 11.48 +/- 0.40 0.172% * 0.3374% (0.81 0.02 0.02) = 0.001% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 4.9, residual support = 131.0: * O T QB LYS+ 106 - QD LYS+ 106 2.32 +/- 0.19 92.968% * 93.8544% (0.99 4.90 131.01) = 99.976% kept HB ILE 103 - QD LYS+ 106 3.99 +/- 0.75 6.378% * 0.3067% (0.79 0.02 0.02) = 0.022% HB3 ASP- 105 - QD LYS+ 106 6.69 +/- 0.34 0.199% * 0.3322% (0.86 0.02 19.04) = 0.001% HB3 LYS+ 38 - QD LYS+ 99 6.81 +/- 1.02 0.345% * 0.1887% (0.49 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 99 8.66 +/- 0.43 0.038% * 0.2699% (0.70 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.18 +/- 0.41 0.027% * 0.2491% (0.64 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 10.78 +/- 0.96 0.012% * 0.3754% (0.97 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.25 +/- 0.35 0.008% * 0.3111% (0.81 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 11.78 +/- 0.68 0.006% * 0.2943% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 12.49 +/- 0.88 0.005% * 0.2378% (0.62 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 15.39 +/- 1.03 0.001% * 0.3821% (0.99 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 15.09 +/- 0.78 0.002% * 0.2927% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 13.74 +/- 1.00 0.003% * 0.1065% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 16.58 +/- 0.84 0.001% * 0.3623% (0.94 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 13.77 +/- 0.68 0.002% * 0.1279% (0.33 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 15.43 +/- 1.16 0.002% * 0.1575% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 16.85 +/- 1.01 0.001% * 0.2323% (0.60 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 20.48 +/- 0.93 0.000% * 0.2927% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 21.81 +/- 0.89 0.000% * 0.3199% (0.83 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 20.36 +/- 0.54 0.000% * 0.2378% (0.62 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 21.67 +/- 0.59 0.000% * 0.3050% (0.79 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 22.17 +/- 0.36 0.000% * 0.3104% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 19.67 +/- 0.69 0.000% * 0.0591% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 21.83 +/- 0.69 0.000% * 0.0865% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 27.14 +/- 0.50 0.000% * 0.2599% (0.67 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 20.90 +/- 0.51 0.000% * 0.0480% (0.12 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.11, residual support = 131.0: * O T HG2 LYS+ 106 - QD LYS+ 106 2.32 +/- 0.10 99.972% * 97.8160% (0.99 4.11 131.01) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.69 +/- 0.52 0.006% * 0.3865% (0.81 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 12.13 +/- 1.26 0.006% * 0.2953% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 10.94 +/- 0.99 0.011% * 0.0734% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 15.58 +/- 1.01 0.001% * 0.4715% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 17.81 +/- 1.54 0.001% * 0.3636% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 15.78 +/- 1.19 0.001% * 0.0833% (0.17 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 22.05 +/- 0.37 0.000% * 0.3830% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 19.03 +/- 0.64 0.000% * 0.0677% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 19.18 +/- 0.74 0.000% * 0.0596% (0.12 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 131.0: * O T QE LYS+ 106 - QD LYS+ 106 2.10 +/- 0.03 99.729% * 96.5668% (0.99 3.00 131.01) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 5.96 +/- 0.50 0.218% * 0.4675% (0.72 0.02 11.69) = 0.001% HB2 PHE 97 - QD LYS+ 99 7.82 +/- 0.45 0.040% * 0.3797% (0.58 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.53 +/- 1.29 0.005% * 0.5230% (0.81 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 15.26 +/- 1.31 0.001% * 0.6090% (0.94 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 11.27 +/- 0.75 0.005% * 0.0708% (0.11 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.39 +/- 1.20 0.001% * 0.4422% (0.68 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 16.95 +/- 0.93 0.000% * 0.4947% (0.76 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.08 +/- 0.60 0.000% * 0.3592% (0.55 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 15.77 +/- 1.10 0.001% * 0.0871% (0.13 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.8, residual support = 131.0: * T HA LYS+ 106 - QE LYS+ 106 4.13 +/- 0.37 100.000% *100.0000% (1.00 4.80 131.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 4.9, residual support = 130.9: * T QB LYS+ 106 - QE LYS+ 106 2.31 +/- 0.48 83.682% * 96.6836% (1.00 4.90 131.01) = 99.936% kept HB ILE 103 - QE LYS+ 106 4.88 +/- 1.34 15.592% * 0.3159% (0.80 0.02 0.02) = 0.061% T HB3 ASP- 105 - QE LYS+ 106 7.22 +/- 0.86 0.705% * 0.3422% (0.87 0.02 19.04) = 0.003% HB3 GLN 90 - QE LYS+ 106 9.98 +/- 1.75 0.013% * 0.3867% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 15.05 +/- 1.44 0.001% * 0.3937% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 14.85 +/- 0.95 0.001% * 0.3015% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 13.24 +/- 1.50 0.002% * 0.1097% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.17 +/- 0.67 0.001% * 0.3732% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 17.74 +/- 1.19 0.001% * 0.2393% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 15.94 +/- 0.76 0.001% * 0.1622% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 21.11 +/- 0.97 0.000% * 0.3015% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 21.46 +/- 1.18 0.000% * 0.3295% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 19.70 +/- 0.69 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 131.0: * O T HG2 LYS+ 106 - QE LYS+ 106 2.66 +/- 0.29 99.957% * 98.9962% (1.00 4.11 131.01) = 100.000% kept HB3 LYS+ 111 - QE LYS+ 106 10.47 +/- 1.13 0.035% * 0.0743% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QE LYS+ 106 15.27 +/- 1.41 0.003% * 0.4772% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 18.50 +/- 1.20 0.001% * 0.3680% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 15.77 +/- 1.11 0.003% * 0.0843% (0.18 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 131.0: * O T QD LYS+ 106 - QE LYS+ 106 2.10 +/- 0.03 99.901% * 96.5989% (0.99 3.00 131.01) = 100.000% kept QD LYS+ 102 - QE LYS+ 106 8.56 +/- 1.69 0.077% * 0.1286% (0.20 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 106 11.53 +/- 1.29 0.005% * 0.6483% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.29 +/- 1.36 0.006% * 0.2913% (0.45 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 12.68 +/- 1.54 0.003% * 0.4966% (0.76 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 13.12 +/- 0.91 0.002% * 0.5827% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 12.66 +/- 1.24 0.002% * 0.4203% (0.65 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 13.46 +/- 0.73 0.002% * 0.3679% (0.57 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 14.57 +/- 1.21 0.001% * 0.2216% (0.34 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 17.03 +/- 0.96 0.000% * 0.2439% (0.38 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 53.5: * O T HB VAL 107 - HA VAL 107 3.02 +/- 0.01 99.843% * 97.8083% (0.73 3.31 53.50) = 100.000% kept QE LYS+ 112 - HA VAL 107 10.88 +/- 0.54 0.048% * 0.2510% (0.31 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 10.02 +/- 0.27 0.076% * 0.1101% (0.14 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 11.69 +/- 0.32 0.030% * 0.2510% (0.31 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.36 +/- 0.27 0.001% * 0.6215% (0.76 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.65 +/- 0.79 0.001% * 0.7972% (0.98 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.17 +/- 0.98 0.002% * 0.1609% (0.20 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 53.5: * O T HA VAL 107 - HB VAL 107 3.02 +/- 0.01 98.947% * 98.5159% (0.73 3.31 53.50) = 99.998% kept HA ALA 110 - HB VAL 107 6.54 +/- 0.14 0.964% * 0.1836% (0.22 0.02 0.02) = 0.002% HA ALA 91 - HB VAL 107 10.61 +/- 0.36 0.054% * 0.5740% (0.70 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 12.69 +/- 0.34 0.018% * 0.1324% (0.16 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 13.30 +/- 0.31 0.014% * 0.1177% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.25 +/- 0.40 0.003% * 0.4763% (0.58 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T HB VAL 108 - HA VAL 108 3.00 +/- 0.04 99.626% * 96.7353% (1.00 3.30 60.49) = 99.998% kept HB2 PRO 93 - HA VAL 108 7.79 +/- 0.48 0.359% * 0.4697% (0.80 0.02 0.02) = 0.002% HB ILE 119 - HA VAL 108 15.05 +/- 0.31 0.006% * 0.5415% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 16.10 +/- 0.44 0.004% * 0.5814% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.04 +/- 0.38 0.002% * 0.5415% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 19.20 +/- 0.34 0.001% * 0.3794% (0.65 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.31 +/- 0.26 0.001% * 0.5088% (0.87 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 24.01 +/- 0.50 0.000% * 0.1631% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 34.68 +/- 2.12 0.000% * 0.0794% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.5: * O T QG1 VAL 108 - HA VAL 108 2.44 +/- 0.16 99.986% * 99.3017% (1.00 3.97 60.49) = 100.000% kept HB3 LEU 63 - HA VAL 108 13.87 +/- 0.29 0.003% * 0.3238% (0.65 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 13.46 +/- 0.38 0.004% * 0.1878% (0.38 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.65 +/- 0.32 0.005% * 0.0990% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 15.28 +/- 0.62 0.002% * 0.0876% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T QG2 VAL 108 - HA VAL 108 2.39 +/- 0.21 99.981% * 98.7625% (1.00 3.30 60.49) = 100.000% kept QD1 ILE 119 - HA VAL 108 12.35 +/- 0.51 0.006% * 0.4349% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.58 +/- 0.77 0.010% * 0.2248% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.75 +/- 0.22 0.003% * 0.5779% (0.97 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T HA VAL 108 - HB VAL 108 3.00 +/- 0.04 98.387% * 98.9038% (1.00 3.30 60.49) = 99.997% kept HA1 GLY 109 - HB VAL 108 6.00 +/- 0.20 1.597% * 0.1851% (0.31 0.02 7.40) = 0.003% HA ALA 47 - HB VAL 108 15.12 +/- 0.36 0.006% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYSS 50 - HB VAL 108 14.33 +/- 0.32 0.008% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 18.84 +/- 0.36 0.002% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T QG1 VAL 108 - HB VAL 108 2.12 +/- 0.02 99.997% * 99.1952% (1.00 3.44 60.49) = 100.000% kept HB3 LEU 63 - HB VAL 108 15.34 +/- 0.37 0.001% * 0.3731% (0.65 0.02 0.02) = 0.000% QD1 LEU 40 - HB VAL 108 14.70 +/- 0.40 0.001% * 0.2165% (0.38 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 14.68 +/- 0.20 0.001% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 16.33 +/- 0.74 0.000% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.5: * O T QG2 VAL 108 - HB VAL 108 2.12 +/- 0.02 99.991% * 98.6410% (1.00 3.00 60.49) = 100.000% kept HG3 LYS+ 112 - HB VAL 108 11.30 +/- 1.05 0.005% * 0.2468% (0.38 0.02 0.02) = 0.000% T QD1 ILE 119 - HB VAL 108 12.54 +/- 0.64 0.003% * 0.4775% (0.73 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 14.71 +/- 0.31 0.001% * 0.6346% (0.97 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.5: * O T HA VAL 108 - QG1 VAL 108 2.44 +/- 0.16 94.607% * 99.0872% (1.00 3.97 60.49) = 99.991% kept HA1 GLY 109 - QG1 VAL 108 4.15 +/- 0.49 5.367% * 0.1541% (0.31 0.02 7.40) = 0.009% HA ALA 47 - QG1 VAL 108 11.22 +/- 0.48 0.011% * 0.4895% (0.98 0.02 0.02) = 0.000% HA CYSS 50 - QG1 VAL 108 10.93 +/- 0.51 0.013% * 0.1703% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 14.43 +/- 0.54 0.002% * 0.0988% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T HB VAL 108 - QG1 VAL 108 2.12 +/- 0.02 99.961% * 96.8651% (1.00 3.44 60.49) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 8.05 +/- 0.43 0.036% * 0.4510% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.78 +/- 0.73 0.001% * 0.5582% (0.99 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 14.03 +/- 0.35 0.001% * 0.5199% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 17.98 +/- 0.47 0.000% * 0.5199% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 18.06 +/- 0.46 0.000% * 0.3644% (0.65 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.37 +/- 0.65 0.000% * 0.4886% (0.87 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 22.32 +/- 0.47 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 31.17 +/- 1.90 0.000% * 0.0762% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T QG2 VAL 108 - QG1 VAL 108 2.04 +/- 0.06 99.988% * 98.8127% (1.00 3.44 60.49) = 100.000% kept HG3 LYS+ 112 - QG1 VAL 108 10.29 +/- 0.87 0.007% * 0.2156% (0.38 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 108 11.66 +/- 0.46 0.003% * 0.4172% (0.73 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 13.42 +/- 0.55 0.001% * 0.5545% (0.97 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T HA VAL 108 - QG2 VAL 108 2.39 +/- 0.21 98.254% * 98.9038% (1.00 3.30 60.49) = 99.997% kept HA1 GLY 109 - QG2 VAL 108 5.56 +/- 0.57 1.730% * 0.1851% (0.31 0.02 7.40) = 0.003% HA ALA 47 - QG2 VAL 108 12.39 +/- 0.56 0.006% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYSS 50 - QG2 VAL 108 12.30 +/- 0.68 0.008% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 15.97 +/- 0.76 0.002% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.5: * O T HB VAL 108 - QG2 VAL 108 2.12 +/- 0.02 99.975% * 96.4222% (1.00 3.00 60.49) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 8.72 +/- 0.43 0.022% * 0.5147% (0.80 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 13.22 +/- 0.34 0.002% * 0.5934% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 15.13 +/- 0.81 0.001% * 0.6371% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 17.30 +/- 0.88 0.000% * 0.5934% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 17.60 +/- 0.75 0.000% * 0.4158% (0.65 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 18.74 +/- 1.11 0.000% * 0.5576% (0.87 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 21.51 +/- 0.53 0.000% * 0.1787% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 30.58 +/- 1.57 0.000% * 0.0870% (0.14 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.5: * O T QG1 VAL 108 - QG2 VAL 108 2.04 +/- 0.06 99.992% * 99.1952% (1.00 3.44 60.49) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 11.96 +/- 0.68 0.003% * 0.2165% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 13.07 +/- 0.37 0.001% * 0.3731% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 12.18 +/- 0.36 0.002% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 13.68 +/- 0.66 0.001% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1361 (1.03, 1.03, 20.80 ppm): 1 diagonal assignment: * QG2 VAL 108 - QG2 VAL 108 (1.00) kept Peak 1362 (4.58, 4.58, 43.34 ppm): 1 diagonal assignment: * HA1 GLY 109 - HA1 GLY 109 (1.00) kept Peak 1363 (3.67, 4.58, 43.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.35: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.997% * 96.7677% (1.00 2.00 9.35) = 100.000% kept HA ALA 84 - HA1 GLY 109 11.44 +/- 0.40 0.001% * 0.9154% (0.95 0.02 0.02) = 0.000% T HB2 TRP 49 - HA1 GLY 109 12.17 +/- 0.35 0.001% * 0.7749% (0.80 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 14.17 +/- 0.32 0.000% * 0.8394% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 15.45 +/- 0.27 0.000% * 0.7027% (0.73 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1364 (4.58, 3.67, 43.34 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.35: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.612% * 96.1496% (1.00 2.00 9.35) = 99.999% kept HA VAL 108 - HA2 GLY 109 4.43 +/- 0.03 0.382% * 0.2968% (0.31 0.02 7.40) = 0.001% T HA CYSS 50 - HA2 GLY 109 9.46 +/- 0.35 0.004% * 0.9594% (1.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 11.08 +/- 0.38 0.002% * 0.3953% (0.41 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 13.93 +/- 0.38 0.000% * 0.9279% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 20.58 +/- 0.45 0.000% * 0.8031% (0.84 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.71 +/- 0.30 0.000% * 0.4680% (0.49 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.55: * O T QB ALA 110 - HA ALA 110 2.13 +/- 0.01 99.988% * 90.3368% (1.00 1.31 9.55) = 100.000% kept T QB ALA 61 - HA ALA 110 10.51 +/- 0.35 0.007% * 1.2765% (0.92 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.50 +/- 0.42 0.001% * 0.8387% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 14.68 +/- 0.32 0.001% * 0.6731% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 15.26 +/- 1.05 0.001% * 0.7275% (0.53 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 16.41 +/- 0.83 0.001% * 1.1072% (0.80 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.31 +/- 1.02 0.000% * 1.3797% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 18.00 +/- 0.85 0.000% * 0.9498% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 19.40 +/- 0.49 0.000% * 1.3706% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 16.86 +/- 0.77 0.000% * 0.5685% (0.41 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.19 +/- 0.20 0.001% * 0.3448% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 23.30 +/- 1.36 0.000% * 0.4268% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.55: * O T HA ALA 110 - QB ALA 110 2.13 +/- 0.01 99.123% * 92.4698% (1.00 1.31 9.55) = 99.989% kept HA PHE 55 - QB ALA 110 4.83 +/- 0.26 0.767% * 1.2278% (0.87 0.02 0.47) = 0.010% HA ALA 91 - QB ALA 110 7.43 +/- 0.23 0.056% * 0.2801% (0.20 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 8.35 +/- 0.10 0.027% * 0.4369% (0.31 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 10.86 +/- 0.20 0.006% * 1.3874% (0.98 0.02 0.02) = 0.000% T HA ALA 110 - QB ALA 61 10.51 +/- 0.35 0.007% * 1.0474% (0.74 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 10.45 +/- 0.32 0.007% * 0.9086% (0.64 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 12.13 +/- 0.44 0.003% * 0.2912% (0.21 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 12.91 +/- 0.37 0.002% * 0.3935% (0.28 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 14.14 +/- 0.48 0.001% * 0.3233% (0.23 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 18.93 +/- 0.60 0.000% * 1.0267% (0.73 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 16.78 +/- 0.55 0.000% * 0.2073% (0.15 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 313.6: * O T HB2 LYS+ 111 - HA LYS+ 111 2.66 +/- 0.09 97.912% * 98.4170% (1.00 7.98 313.63) = 99.997% kept QB GLU- 114 - HA LYS+ 111 5.54 +/- 0.79 2.075% * 0.1396% (0.57 0.02 4.08) = 0.003% HB ILE 119 - HA LYS+ 111 12.03 +/- 0.28 0.012% * 0.0549% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 22.47 +/- 0.39 0.000% * 0.2444% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 23.73 +/- 0.58 0.000% * 0.2444% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 22.06 +/- 0.34 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 24.69 +/- 0.70 0.000% * 0.2139% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 23.90 +/- 0.31 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 24.17 +/- 0.34 0.000% * 0.1014% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 24.06 +/- 0.39 0.000% * 0.0549% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 30.44 +/- 0.62 0.000% * 0.2211% (0.90 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.98 +/- 0.40 0.000% * 0.0686% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.6: * O T HG2 LYS+ 111 - HA LYS+ 111 3.54 +/- 0.02 99.640% * 98.0045% (1.00 7.31 313.63) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 10.23 +/- 0.11 0.172% * 0.0828% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 13.38 +/- 0.45 0.035% * 0.2240% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 13.20 +/- 0.34 0.038% * 0.1948% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 12.11 +/- 0.27 0.063% * 0.0414% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 14.51 +/- 0.51 0.022% * 0.1202% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 14.72 +/- 0.33 0.020% * 0.0915% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 20.91 +/- 0.51 0.002% * 0.2476% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 18.67 +/- 0.79 0.005% * 0.1202% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.87 +/- 0.52 0.003% * 0.1518% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.52 +/- 0.38 0.001% * 0.2405% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 26.34 +/- 0.56 0.001% * 0.2658% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 30.63 +/- 0.42 0.000% * 0.2148% (0.80 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.6: * O T HG3 LYS+ 111 - HA LYS+ 111 2.27 +/- 0.04 96.995% * 99.1487% (1.00 7.31 313.63) = 99.997% kept HD2 LYS+ 112 - HA LYS+ 111 5.19 +/- 1.49 3.003% * 0.1017% (0.38 0.02 27.26) = 0.003% HG12 ILE 89 - HA LYS+ 111 15.76 +/- 0.45 0.001% * 0.2687% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 16.96 +/- 0.88 0.001% * 0.1017% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 23.92 +/- 0.56 0.000% * 0.1215% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 24.00 +/- 0.53 0.000% * 0.0925% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 24.86 +/- 0.82 0.000% * 0.1115% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 23.46 +/- 0.40 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.6: * T HD2 LYS+ 111 - HA LYS+ 111 3.04 +/- 0.25 99.763% * 97.9786% (1.00 6.21 313.63) = 99.999% kept HG3 PRO 93 - HA LYS+ 111 9.02 +/- 0.16 0.166% * 0.2739% (0.87 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 11.13 +/- 0.20 0.046% * 0.3095% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 13.45 +/- 0.88 0.015% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 18.17 +/- 0.40 0.003% * 0.2832% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 19.36 +/- 0.34 0.002% * 0.2832% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 21.04 +/- 0.55 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 21.64 +/- 1.15 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.09 +/- 0.46 0.002% * 0.0487% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.79 +/- 0.62 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 28.06 +/- 0.56 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.6: * T HD3 LYS+ 111 - HA LYS+ 111 4.14 +/- 0.07 99.418% * 98.6169% (1.00 6.21 313.63) = 99.998% kept QB ALA 57 - HA LYS+ 111 10.12 +/- 0.15 0.471% * 0.3171% (1.00 0.02 0.02) = 0.002% HD2 LYS+ 74 - HA LYS+ 111 15.86 +/- 0.44 0.032% * 0.2654% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 14.65 +/- 0.63 0.053% * 0.0884% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 19.45 +/- 0.53 0.009% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.09 +/- 0.46 0.011% * 0.0792% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 25.95 +/- 0.82 0.002% * 0.2850% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.79 +/- 0.62 0.005% * 0.0629% (0.20 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.6: * T QE LYS+ 111 - HA LYS+ 111 2.81 +/- 0.30 99.986% * 99.4651% (1.00 5.62 313.63) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 12.74 +/- 0.40 0.013% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 21.76 +/- 0.38 0.001% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 313.6: * O T HA LYS+ 111 - HB2 LYS+ 111 2.66 +/- 0.09 99.971% * 99.7556% (1.00 7.98 313.63) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 10.62 +/- 0.55 0.028% * 0.1617% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 23.90 +/- 0.31 0.000% * 0.0502% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 23.25 +/- 0.24 0.000% * 0.0325% (0.13 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1378 (2.02, 2.02, 33.52 ppm): 2 diagonal assignments: * HB2 LYS+ 111 - HB2 LYS+ 111 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.10) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.6: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.75 +/- 0.04 99.552% * 97.5626% (1.00 7.31 313.63) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.36 +/- 0.10 0.271% * 0.0531% (0.20 0.02 47.57) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 11.49 +/- 0.34 0.019% * 0.0823% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 13.70 +/- 0.49 0.007% * 0.2228% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 13.67 +/- 0.50 0.007% * 0.1937% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 11.04 +/- 0.46 0.025% * 0.0495% (0.19 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 10.91 +/- 0.34 0.026% * 0.0389% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 13.51 +/- 0.64 0.007% * 0.1196% (0.45 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 11.33 +/- 0.85 0.023% * 0.0240% (0.09 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 12.58 +/- 0.42 0.011% * 0.0412% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 14.79 +/- 0.51 0.004% * 0.0910% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 11.97 +/- 0.28 0.015% * 0.0183% (0.07 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 17.65 +/- 0.92 0.002% * 0.1196% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 15.24 +/- 0.66 0.004% * 0.0481% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 14.96 +/- 0.27 0.004% * 0.0429% (0.16 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 15.27 +/- 0.62 0.003% * 0.0448% (0.17 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 19.04 +/- 0.58 0.001% * 0.1510% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 11.97 +/- 0.24 0.015% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 21.23 +/- 0.67 0.000% * 0.2463% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 23.25 +/- 0.61 0.000% * 0.2393% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 16.03 +/- 0.28 0.003% * 0.0240% (0.09 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 15.62 +/- 0.25 0.003% * 0.0166% (0.06 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 25.85 +/- 0.72 0.000% * 0.2644% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.56 +/- 0.64 0.000% * 0.2136% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 23.95 +/- 0.63 0.000% * 0.0536% (0.20 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 22.65 +/- 0.91 0.000% * 0.0304% (0.11 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 313.6: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.99 +/- 0.02 90.684% * 98.9214% (1.00 7.29 313.63) = 99.997% kept HD2 LYS+ 112 - HB2 LYS+ 111 7.13 +/- 1.31 0.937% * 0.1019% (0.38 0.02 27.26) = 0.001% HG13 ILE 19 - HG3 GLN 30 4.96 +/- 0.46 5.060% * 0.0108% (0.04 0.02 15.21) = 0.001% HG LEU 71 - HG3 GLN 30 6.25 +/- 1.09 1.931% * 0.0224% (0.08 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 GLN 30 6.72 +/- 1.03 1.263% * 0.0245% (0.09 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 9.25 +/- 0.16 0.104% * 0.0205% (0.08 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 15.10 +/- 0.65 0.006% * 0.2691% (0.99 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 14.92 +/- 0.32 0.006% * 0.0541% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 17.86 +/- 0.95 0.002% * 0.1019% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 15.71 +/- 1.10 0.005% * 0.0186% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.68 +/- 0.65 0.000% * 0.0926% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 23.73 +/- 0.62 0.000% * 0.1217% (0.45 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 24.80 +/- 0.86 0.000% * 0.1116% (0.41 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 23.88 +/- 0.45 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 24.01 +/- 0.48 0.000% * 0.0546% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 25.47 +/- 0.77 0.000% * 0.0205% (0.08 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1381 (1.69, 2.02, 33.52 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 313.6: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.24 +/- 0.44 98.155% * 97.6703% (1.00 6.62 313.63) = 99.999% kept HB2 LEU 73 - HG3 GLN 30 4.89 +/- 0.42 1.788% * 0.0532% (0.18 0.02 5.19) = 0.001% HG3 PRO 93 - HB2 LYS+ 111 10.71 +/- 0.30 0.016% * 0.2561% (0.87 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 111 12.04 +/- 0.47 0.008% * 0.2894% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 11.79 +/- 0.96 0.008% * 0.2144% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 17.18 +/- 0.56 0.001% * 0.2648% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 11.44 +/- 0.50 0.011% * 0.0117% (0.04 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 19.38 +/- 0.59 0.000% * 0.2648% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 19.90 +/- 1.15 0.000% * 0.2028% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 14.83 +/- 0.69 0.002% * 0.0408% (0.14 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.84 +/- 0.71 0.000% * 0.2028% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 16.52 +/- 0.30 0.001% * 0.0582% (0.20 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 16.61 +/- 1.18 0.001% * 0.0431% (0.15 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 17.56 +/- 0.28 0.001% * 0.0515% (0.17 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.25 +/- 0.46 0.002% * 0.0183% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 18.55 +/- 0.74 0.001% * 0.0408% (0.14 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.91 +/- 0.38 0.000% * 0.0456% (0.15 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 15.86 +/- 0.71 0.002% * 0.0092% (0.03 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.76 +/- 0.73 0.000% * 0.0584% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 26.99 +/- 0.69 0.000% * 0.0911% (0.31 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 25.61 +/- 0.50 0.000% * 0.0532% (0.18 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 25.74 +/- 0.93 0.000% * 0.0594% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 313.6: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.01 +/- 0.09 98.796% * 98.3856% (1.00 6.62 313.63) = 99.999% kept T QD LYS+ 33 - HG3 GLN 30 6.64 +/- 0.50 1.016% * 0.0536% (0.18 0.02 0.02) = 0.001% QB ALA 57 - HB2 LYS+ 111 11.83 +/- 0.20 0.027% * 0.2968% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 9.68 +/- 0.33 0.093% * 0.0499% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 13.26 +/- 0.71 0.015% * 0.0827% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 16.70 +/- 0.54 0.003% * 0.2484% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 18.56 +/- 0.64 0.002% * 0.2667% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 11.44 +/- 0.50 0.034% * 0.0118% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.23 +/- 0.39 0.004% * 0.0597% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.91 +/- 0.38 0.001% * 0.0742% (0.25 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 15.86 +/- 0.71 0.005% * 0.0149% (0.05 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 25.82 +/- 0.86 0.000% * 0.2667% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.76 +/- 0.73 0.001% * 0.0589% (0.20 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 25.92 +/- 0.85 0.000% * 0.0598% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 21.02 +/- 0.81 0.001% * 0.0166% (0.06 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 26.48 +/- 0.68 0.000% * 0.0536% (0.18 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 313.6: * T QE LYS+ 111 - HB2 LYS+ 111 3.50 +/- 0.54 93.406% * 99.3382% (1.00 6.06 313.63) = 99.997% kept HB2 CYS 21 - HG3 GLN 30 5.70 +/- 0.31 6.504% * 0.0373% (0.11 0.02 0.02) = 0.003% HB2 PHE 45 - HB2 LYS+ 111 12.97 +/- 0.55 0.047% * 0.3104% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 13.19 +/- 0.23 0.040% * 0.0624% (0.19 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 22.25 +/- 0.49 0.002% * 0.1858% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 23.24 +/- 0.64 0.001% * 0.0659% (0.20 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.53, 1.33, 24.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.6: * O T HA LYS+ 111 - HG2 LYS+ 111 3.54 +/- 0.02 99.738% * 99.8233% (1.00 7.31 313.63) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 9.65 +/- 0.62 0.262% * 0.1767% (0.65 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.6: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.75 +/- 0.04 96.472% * 98.2746% (1.00 7.31 313.63) = 99.994% kept QB GLU- 114 - HG2 LYS+ 111 5.34 +/- 0.82 3.520% * 0.1521% (0.57 0.02 4.08) = 0.006% HB ILE 119 - HG2 LYS+ 111 14.01 +/- 0.37 0.006% * 0.0598% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 24.06 +/- 0.51 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 24.81 +/- 0.76 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 22.58 +/- 0.62 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 26.35 +/- 0.77 0.000% * 0.2331% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 23.95 +/- 0.63 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 25.91 +/- 0.59 0.000% * 0.1105% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 29.78 +/- 0.88 0.000% * 0.2410% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 23.97 +/- 0.69 0.000% * 0.0598% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 27.08 +/- 0.72 0.000% * 0.0747% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1386 (1.33, 1.33, 24.92 ppm): 1 diagonal assignment: * HG2 LYS+ 111 - HG2 LYS+ 111 (1.00) kept Peak 1387 (1.22, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 313.6: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.987% * 99.1085% (1.00 6.98 313.63) = 100.000% kept HD2 LYS+ 112 - HG2 LYS+ 111 8.64 +/- 1.48 0.012% * 0.1065% (0.38 0.02 27.26) = 0.000% T HG12 ILE 89 - HG2 LYS+ 111 13.75 +/- 0.76 0.000% * 0.2814% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 17.50 +/- 0.82 0.000% * 0.1065% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 24.31 +/- 0.70 0.000% * 0.1273% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.54 +/- 0.78 0.000% * 0.0968% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 25.32 +/- 1.12 0.000% * 0.1167% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 24.21 +/- 0.59 0.000% * 0.0562% (0.20 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.6: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.90 +/- 0.09 99.866% * 97.9786% (1.00 6.21 313.63) = 100.000% kept HG3 PRO 93 - HG2 LYS+ 111 10.15 +/- 0.25 0.055% * 0.2739% (0.87 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 111 10.59 +/- 0.39 0.043% * 0.3095% (0.98 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 111 11.68 +/- 1.10 0.030% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 19.20 +/- 0.67 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 19.62 +/- 0.62 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 20.13 +/- 1.28 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 20.78 +/- 0.82 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.43 +/- 0.80 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.24 +/- 0.46 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.51 +/- 0.83 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.6: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.28 +/- 0.02 99.994% * 98.6169% (1.00 6.21 313.63) = 100.000% kept QB ALA 57 - HG2 LYS+ 111 12.39 +/- 0.21 0.004% * 0.3171% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 111 16.25 +/- 0.51 0.001% * 0.2655% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 15.25 +/- 0.67 0.001% * 0.0884% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 21.03 +/- 0.69 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 26.11 +/- 0.80 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.43 +/- 0.80 0.000% * 0.0629% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.24 +/- 0.46 0.000% * 0.0792% (0.25 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.06, 1.33, 24.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.6: * O T QE LYS+ 111 - HG2 LYS+ 111 3.02 +/- 0.10 99.971% * 99.4651% (1.00 5.62 313.63) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 11.93 +/- 0.65 0.029% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 21.61 +/- 0.63 0.001% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.6: * O T HA LYS+ 111 - HG3 LYS+ 111 2.27 +/- 0.04 99.947% * 99.7755% (1.00 7.31 313.63) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 8.18 +/- 0.61 0.051% * 0.1765% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.58 +/- 0.42 0.001% * 0.0189% (0.07 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 16.96 +/- 0.88 0.001% * 0.0292% (0.11 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 313.6: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.99 +/- 0.02 96.761% * 98.0583% (1.00 7.29 313.63) = 99.996% kept QB GLU- 114 - HG3 LYS+ 111 5.99 +/- 0.84 2.559% * 0.1524% (0.57 0.02 4.08) = 0.004% T HB ILE 19 - HG2 LYS+ 74 7.45 +/- 0.29 0.418% * 0.0140% (0.05 0.02 5.43) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.39 +/- 0.85 0.064% * 0.0285% (0.11 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 9.25 +/- 0.16 0.111% * 0.0140% (0.05 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 13.86 +/- 0.29 0.010% * 0.0599% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 10.79 +/- 0.29 0.045% * 0.0064% (0.02 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.24 +/- 0.93 0.009% * 0.0285% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 15.19 +/- 1.09 0.006% * 0.0258% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 23.49 +/- 0.45 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.28 +/- 0.95 0.006% * 0.0163% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 24.65 +/- 0.66 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 22.44 +/- 0.49 0.001% * 0.1310% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 17.51 +/- 1.36 0.003% * 0.0250% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 17.86 +/- 0.95 0.002% * 0.0288% (0.11 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.07 +/- 0.73 0.000% * 0.2335% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 24.01 +/- 0.48 0.000% * 0.1310% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 25.66 +/- 0.46 0.000% * 0.1107% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 29.93 +/- 0.77 0.000% * 0.2414% (0.90 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.59 +/- 1.32 0.002% * 0.0118% (0.04 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 24.18 +/- 0.54 0.000% * 0.0599% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 28.04 +/- 0.56 0.000% * 0.0748% (0.28 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 19.70 +/- 1.60 0.001% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 22.88 +/- 0.91 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 313.6: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.664% * 97.6662% (1.00 6.98 313.63) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 5.42 +/- 1.05 0.265% * 0.0217% (0.08 0.02 5.97) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 10.13 +/- 0.26 0.003% * 0.0863% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.11 +/- 1.00 0.006% * 0.0276% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 7.45 +/- 0.48 0.018% * 0.0092% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.87 +/- 0.51 0.031% * 0.0046% (0.02 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 13.59 +/- 0.45 0.000% * 0.2032% (0.73 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 13.21 +/- 0.64 0.001% * 0.1254% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 14.78 +/- 0.49 0.000% * 0.2337% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 8.90 +/- 0.54 0.006% * 0.0102% (0.04 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 11.30 +/- 0.40 0.001% * 0.0432% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 13.70 +/- 0.47 0.000% * 0.0954% (0.34 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 11.69 +/- 1.63 0.002% * 0.0250% (0.09 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 20.07 +/- 0.64 0.000% * 0.2583% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 18.52 +/- 0.98 0.000% * 0.1254% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 14.49 +/- 0.34 0.000% * 0.0296% (0.11 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 13.37 +/- 0.89 0.001% * 0.0134% (0.05 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 21.17 +/- 0.53 0.000% * 0.1584% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 14.45 +/- 0.18 0.000% * 0.0134% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 17.50 +/- 0.82 0.000% * 0.0299% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.85 +/- 0.58 0.000% * 0.2509% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.01 +/- 0.73 0.000% * 0.2773% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 19.80 +/- 0.94 0.000% * 0.0268% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 30.77 +/- 0.61 0.000% * 0.2240% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 22.30 +/- 0.64 0.000% * 0.0239% (0.09 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 22.66 +/- 1.45 0.000% * 0.0169% (0.06 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 313.6: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.79 +/- 0.15 99.132% * 97.4040% (1.00 5.40 313.63) = 99.999% kept HG3 PRO 93 - HG3 LYS+ 111 9.17 +/- 0.25 0.083% * 0.3131% (0.87 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.85 +/- 0.27 0.498% * 0.0346% (0.10 0.02 46.15) = 0.000% HB3 MET 92 - HG3 LYS+ 111 10.29 +/- 0.35 0.042% * 0.3538% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 9.05 +/- 0.27 0.090% * 0.0378% (0.10 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 111 12.87 +/- 1.02 0.013% * 0.2621% (0.73 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 9.14 +/- 0.58 0.094% * 0.0335% (0.09 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 19.36 +/- 0.51 0.001% * 0.3237% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 19.78 +/- 0.50 0.001% * 0.3237% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.22 +/- 1.01 0.027% * 0.0076% (0.02 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 21.30 +/- 1.21 0.001% * 0.2479% (0.69 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 21.47 +/- 0.68 0.001% * 0.2479% (0.69 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 15.63 +/- 1.57 0.004% * 0.0280% (0.08 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 14.05 +/- 1.18 0.008% * 0.0060% (0.02 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 20.83 +/- 0.71 0.001% * 0.0714% (0.20 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.14 +/- 1.15 0.001% * 0.0386% (0.11 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 18.13 +/- 0.95 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.57 +/- 0.46 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 21.04 +/- 1.00 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.22 +/- 0.68 0.000% * 0.1114% (0.31 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 23.91 +/- 1.59 0.000% * 0.0346% (0.10 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.52 +/- 0.56 0.001% * 0.0119% (0.03 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.798, support = 5.43, residual support = 283.2: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.93 +/- 0.03 24.365% * 90.1240% (1.00 5.40 313.63) = 77.858% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.43 +/- 0.04 75.588% * 8.2616% (0.09 5.54 176.06) = 22.142% kept QB ALA 57 - HG3 LYS+ 111 11.27 +/- 0.20 0.008% * 0.3332% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 74 9.74 +/- 0.92 0.023% * 0.0356% (0.11 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 15.90 +/- 0.47 0.001% * 0.2789% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 15.76 +/- 0.62 0.001% * 0.0928% (0.28 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 14.18 +/- 0.76 0.002% * 0.0320% (0.10 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.22 +/- 1.01 0.009% * 0.0071% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 21.13 +/- 0.60 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 14.05 +/- 1.18 0.002% * 0.0089% (0.03 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.57 +/- 0.46 0.000% * 0.0833% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 26.28 +/- 0.79 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 20.83 +/- 0.71 0.000% * 0.0661% (0.20 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 19.47 +/- 1.01 0.000% * 0.0357% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.42 +/- 1.56 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 24.92 +/- 1.54 0.000% * 0.0320% (0.10 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 313.6: * O T QE LYS+ 111 - HG3 LYS+ 111 2.05 +/- 0.21 99.622% * 99.3499% (1.00 5.44 313.63) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.10 +/- 0.98 0.329% * 0.0221% (0.06 0.02 6.87) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.63 +/- 0.29 0.046% * 0.0369% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 12.07 +/- 0.55 0.003% * 0.3454% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 21.54 +/- 0.53 0.000% * 0.2067% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 16.91 +/- 0.93 0.000% * 0.0390% (0.11 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.6: * T HA LYS+ 111 - HD2 LYS+ 111 3.04 +/- 0.25 99.884% * 99.5337% (1.00 6.21 313.63) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 10.26 +/- 0.86 0.111% * 0.2075% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.09 +/- 0.46 0.002% * 0.0491% (0.15 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 21.64 +/- 1.15 0.001% * 0.0839% (0.26 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 19.51 +/- 0.30 0.002% * 0.0318% (0.10 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.19 +/- 1.05 0.000% * 0.0542% (0.17 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 28.06 +/- 0.56 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.10 +/- 0.39 0.000% * 0.0156% (0.05 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1399 (2.02, 1.69, 29.56 ppm): 48 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 313.6: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.24 +/- 0.44 90.965% * 97.0496% (1.00 6.62 313.63) = 99.998% kept QB GLU- 114 - HD2 LYS+ 111 5.63 +/- 0.84 0.638% * 0.1661% (0.57 0.02 4.08) = 0.001% HB3 GLU- 100 - QD LYS+ 38 4.39 +/- 1.27 7.618% * 0.0061% (0.02 0.02 0.02) = 0.001% HB3 PRO 68 - QD LYS+ 65 6.75 +/- 1.20 0.212% * 0.0390% (0.13 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 65 7.18 +/- 0.88 0.149% * 0.0445% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 6.85 +/- 1.20 0.194% * 0.0185% (0.06 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.61 +/- 1.26 0.152% * 0.0213% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 8.74 +/- 0.80 0.045% * 0.0445% (0.15 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 13.14 +/- 0.67 0.002% * 0.0653% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 14.59 +/- 1.18 0.002% * 0.0434% (0.15 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.82 +/- 0.74 0.004% * 0.0219% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 13.68 +/- 0.72 0.003% * 0.0219% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 19.12 +/- 1.03 0.000% * 0.0760% (0.26 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 15.86 +/- 0.71 0.001% * 0.0219% (0.07 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 13.88 +/- 0.66 0.002% * 0.0100% (0.03 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 19.90 +/- 1.15 0.000% * 0.0767% (0.26 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.56 +/- 0.59 0.001% * 0.0254% (0.09 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 24.96 +/- 0.68 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 25.60 +/- 0.74 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.06 +/- 0.42 0.003% * 0.0049% (0.02 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 18.55 +/- 0.74 0.000% * 0.0373% (0.13 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.25 +/- 0.46 0.001% * 0.0107% (0.04 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 16.69 +/- 0.74 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 17.49 +/- 1.04 0.001% * 0.0192% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 24.14 +/- 0.84 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.59 +/- 0.77 0.000% * 0.0373% (0.13 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.98 +/- 0.97 0.000% * 0.0665% (0.23 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.91 +/- 0.38 0.000% * 0.0449% (0.15 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 26.77 +/- 0.90 0.000% * 0.2545% (0.87 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.19 +/- 0.70 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.70 +/- 0.49 0.001% * 0.0107% (0.04 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 25.74 +/- 0.93 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.93 +/- 0.83 0.000% * 0.0760% (0.26 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 23.44 +/- 0.91 0.000% * 0.0688% (0.23 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 19.65 +/- 1.13 0.000% * 0.0171% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 21.81 +/- 1.20 0.000% * 0.0315% (0.11 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 26.16 +/- 0.63 0.000% * 0.1206% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 17.95 +/- 1.20 0.001% * 0.0091% (0.03 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.61 +/- 0.63 0.000% * 0.0219% (0.07 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.48 +/- 0.62 0.000% * 0.0198% (0.07 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 32.01 +/- 1.01 0.000% * 0.2631% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 25.74 +/- 0.95 0.000% * 0.0653% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.37 +/- 0.79 0.000% * 0.0403% (0.14 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 20.85 +/- 0.85 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.51 +/- 0.86 0.000% * 0.0816% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 23.00 +/- 0.52 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 26.99 +/- 0.69 0.000% * 0.0221% (0.08 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 23.68 +/- 0.51 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 2 structures by 0.02 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.853, support = 6.13, residual support = 297.3: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.90 +/- 0.09 23.115% * 91.4966% (1.00 6.21 313.63) = 84.394% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.36 +/- 0.12 76.559% * 5.1083% (0.06 5.75 209.30) = 15.606% kept T HG2 LYS+ 99 - QD LYS+ 38 6.71 +/- 0.62 0.183% * 0.0199% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 102 8.75 +/- 0.66 0.033% * 0.0691% (0.23 0.02 0.92) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.61 +/- 0.29 0.033% * 0.0377% (0.13 0.02 1.25) = 0.000% HG LEU 98 - QD LYS+ 102 9.35 +/- 0.95 0.028% * 0.0346% (0.12 0.02 0.59) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 12.41 +/- 0.87 0.004% * 0.0910% (0.31 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 12.16 +/- 0.89 0.005% * 0.0617% (0.21 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 11.33 +/- 0.92 0.007% * 0.0346% (0.12 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 15.56 +/- 0.65 0.001% * 0.2463% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.30 +/- 0.86 0.001% * 0.2141% (0.73 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.24 +/- 0.91 0.002% * 0.1322% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.23 +/- 0.86 0.003% * 0.0455% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 14.69 +/- 0.80 0.001% * 0.0764% (0.26 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 15.48 +/- 0.90 0.001% * 0.1006% (0.34 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.71 +/- 0.32 0.003% * 0.0328% (0.11 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 11.88 +/- 0.34 0.005% * 0.0220% (0.07 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.91 +/- 0.92 0.002% * 0.0256% (0.09 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.27 +/- 0.53 0.004% * 0.0099% (0.03 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.53 +/- 1.09 0.000% * 0.1322% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.26 +/- 1.12 0.000% * 0.2722% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.51 +/- 0.68 0.000% * 0.1669% (0.57 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.72 +/- 1.13 0.001% * 0.0436% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.69 +/- 0.85 0.001% * 0.0263% (0.09 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.87 +/- 0.97 0.000% * 0.0560% (0.19 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 18.83 +/- 1.11 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 20.13 +/- 1.28 0.000% * 0.0771% (0.26 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 20.07 +/- 1.01 0.000% * 0.0712% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.30 +/- 0.87 0.000% * 0.2644% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.01 +/- 0.43 0.000% * 0.0405% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.05 +/- 0.38 0.001% * 0.0139% (0.05 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.54 +/- 1.03 0.000% * 0.2922% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 16.61 +/- 0.86 0.001% * 0.0119% (0.04 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.30 +/- 0.53 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.24 +/- 0.46 0.000% * 0.0452% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 21.28 +/- 0.69 0.000% * 0.0448% (0.15 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 17.39 +/- 0.95 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.76 +/- 0.66 0.000% * 0.0417% (0.14 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.02 +/- 0.36 0.000% * 0.0154% (0.05 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 17.77 +/- 0.68 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.86 +/- 0.38 0.001% * 0.0070% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.40 +/- 0.55 0.000% * 0.0362% (0.12 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 20.11 +/- 0.50 0.000% * 0.0185% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 21.18 +/- 0.95 0.000% * 0.0238% (0.08 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.73 +/- 0.36 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.55 +/- 0.90 0.000% * 0.2361% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 21.72 +/- 0.41 0.000% * 0.0205% (0.07 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.75 +/- 0.30 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 19.03 +/- 0.43 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 19.83 +/- 0.32 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.51 +/- 0.83 0.000% * 0.0222% (0.08 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 24.75 +/- 0.28 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 313.6: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.79 +/- 0.15 98.580% * 98.1210% (1.00 5.40 313.63) = 99.999% kept HD2 LYS+ 112 - HD2 LYS+ 111 7.26 +/- 1.51 0.789% * 0.1364% (0.38 0.02 27.26) = 0.001% T HG3 LYS+ 99 - QD LYS+ 102 8.38 +/- 1.12 0.197% * 0.0324% (0.09 0.02 0.92) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.47 +/- 0.74 0.326% * 0.0093% (0.03 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 16.24 +/- 1.03 0.003% * 0.3603% (0.99 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 14.33 +/- 1.04 0.006% * 0.0942% (0.26 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 11.77 +/- 0.85 0.020% * 0.0123% (0.03 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.27 +/- 0.69 0.009% * 0.0250% (0.07 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.34 +/- 0.82 0.009% * 0.0229% (0.06 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.82 +/- 0.78 0.019% * 0.0110% (0.03 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 12.38 +/- 1.22 0.018% * 0.0112% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 14.05 +/- 1.18 0.008% * 0.0209% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.14 +/- 1.15 0.001% * 0.1364% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 16.50 +/- 0.94 0.002% * 0.0426% (0.12 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 17.67 +/- 0.76 0.002% * 0.0391% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 21.30 +/- 1.21 0.001% * 0.0950% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 17.16 +/- 1.04 0.002% * 0.0209% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.57 +/- 0.46 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 25.68 +/- 0.99 0.000% * 0.1630% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.73 +/- 0.86 0.000% * 0.1240% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.29 +/- 0.38 0.000% * 0.0552% (0.15 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 21.04 +/- 1.00 0.001% * 0.0357% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.00 +/- 1.12 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.70 +/- 1.01 0.000% * 0.1495% (0.41 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 20.01 +/- 0.61 0.001% * 0.0271% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 16.49 +/- 0.90 0.003% * 0.0054% (0.01 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 20.43 +/- 0.78 0.001% * 0.0188% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 25.61 +/- 0.82 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 24.65 +/- 1.51 0.000% * 0.0357% (0.10 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.52 +/- 0.56 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.22 +/- 0.68 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 29.87 +/- 0.84 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.6: * O T QE LYS+ 111 - HD2 LYS+ 111 2.24 +/- 0.10 99.996% * 98.9094% (1.00 4.97 313.63) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 14.16 +/- 1.00 0.002% * 0.3762% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.49 +/- 1.01 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 20.34 +/- 1.22 0.000% * 0.1040% (0.26 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 18.18 +/- 0.35 0.000% * 0.0576% (0.14 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 23.61 +/- 0.93 0.000% * 0.2251% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.25 +/- 0.51 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 17.49 +/- 0.71 0.000% * 0.0345% (0.09 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 20.31 +/- 0.80 0.000% * 0.0589% (0.15 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 19.41 +/- 0.45 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 21.51 +/- 0.39 0.000% * 0.0283% (0.07 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.69 +/- 0.80 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1405 (4.53, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.6: * T HA LYS+ 111 - HD3 LYS+ 111 4.14 +/- 0.07 99.572% * 99.1911% (1.00 6.21 313.63) = 99.999% kept HA PRO 52 - HD3 LYS+ 111 10.69 +/- 0.83 0.405% * 0.2068% (0.65 0.02 0.02) = 0.001% T HA LYS+ 111 - QD LYS+ 65 19.09 +/- 0.46 0.011% * 0.0791% (0.25 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 25.95 +/- 0.82 0.002% * 0.2864% (0.90 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 19.51 +/- 0.30 0.009% * 0.0512% (0.16 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 26.40 +/- 0.81 0.002% * 0.1853% (0.58 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.02, 1.64, 29.56 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 313.6: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.01 +/- 0.09 89.823% * 95.6876% (1.00 6.62 313.63) = 99.987% kept QB GLU- 114 - HD3 LYS+ 111 5.99 +/- 0.78 2.378% * 0.1638% (0.57 0.02 4.08) = 0.005% QB GLU- 15 - QD LYS+ 33 7.12 +/- 1.24 0.843% * 0.2569% (0.89 0.02 0.02) = 0.003% HB2 GLN 30 - QD LYS+ 33 5.56 +/- 0.46 2.737% * 0.0577% (0.20 0.02 0.02) = 0.002% T HG3 GLN 30 - QD LYS+ 33 6.64 +/- 0.50 0.912% * 0.1262% (0.44 0.02 0.02) = 0.001% HB3 PRO 68 - QD LYS+ 65 6.75 +/- 1.20 1.142% * 0.0621% (0.21 0.02 0.02) = 0.001% HB ILE 19 - QD LYS+ 33 7.83 +/- 0.88 0.374% * 0.1262% (0.44 0.02 0.02) = 0.001% HB2 GLN 17 - QD LYS+ 65 7.18 +/- 0.88 0.639% * 0.0710% (0.25 0.02 0.02) = 0.001% HG2 PRO 68 - QD LYS+ 65 6.85 +/- 1.20 0.831% * 0.0294% (0.10 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 8.74 +/- 0.80 0.179% * 0.0710% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 11.70 +/- 1.14 0.031% * 0.2569% (0.89 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 12.60 +/- 1.19 0.020% * 0.2249% (0.78 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.84 +/- 1.16 0.018% * 0.2325% (0.80 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 14.13 +/- 1.30 0.010% * 0.1066% (0.37 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 13.40 +/- 0.83 0.013% * 0.0721% (0.25 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.82 +/- 0.74 0.016% * 0.0349% (0.12 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 14.32 +/- 0.46 0.008% * 0.0644% (0.22 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 13.88 +/- 0.66 0.010% * 0.0159% (0.06 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 15.86 +/- 0.71 0.004% * 0.0349% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 16.56 +/- 0.59 0.003% * 0.0405% (0.14 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 20.68 +/- 0.86 0.001% * 0.1468% (0.51 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.91 +/- 0.38 0.001% * 0.0716% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 25.76 +/- 0.55 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.19 +/- 0.70 0.004% * 0.0159% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 25.82 +/- 0.86 0.000% * 0.2592% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 26.24 +/- 0.76 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 24.52 +/- 0.76 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.70 +/- 0.76 0.000% * 0.2509% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 25.92 +/- 0.85 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 23.08 +/- 1.01 0.000% * 0.0577% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.37 +/- 0.79 0.000% * 0.0642% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 27.15 +/- 0.50 0.000% * 0.1189% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 31.81 +/- 0.97 0.000% * 0.2594% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 25.90 +/- 0.88 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.43 +/- 0.90 0.000% * 0.0804% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 23.00 +/- 0.52 0.000% * 0.0199% (0.07 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1407 (1.33, 1.64, 29.56 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.6: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.28 +/- 0.02 99.846% * 94.7792% (1.00 6.21 313.63) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.32 +/- 0.82 0.064% * 0.2713% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.73 +/- 0.36 0.017% * 0.2192% (0.72 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.61 +/- 0.29 0.035% * 0.0632% (0.21 0.02 1.25) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 12.07 +/- 0.87 0.005% * 0.2455% (0.80 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 12.52 +/- 0.86 0.004% * 0.1227% (0.40 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 13.38 +/- 0.96 0.003% * 0.1369% (0.45 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 12.70 +/- 0.67 0.004% * 0.0943% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 14.65 +/- 0.91 0.002% * 0.1988% (0.65 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 15.72 +/- 0.72 0.001% * 0.2218% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.03 +/- 0.59 0.001% * 0.2527% (0.83 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 16.33 +/- 1.29 0.001% * 0.2286% (0.75 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.71 +/- 0.32 0.003% * 0.0549% (0.18 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 16.51 +/- 0.53 0.001% * 0.2551% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 12.95 +/- 0.79 0.003% * 0.0471% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 14.99 +/- 0.87 0.001% * 0.1042% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.91 +/- 0.92 0.002% * 0.0428% (0.14 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 15.71 +/- 0.44 0.001% * 0.0934% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 18.04 +/- 0.38 0.000% * 0.1227% (0.40 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 19.46 +/- 1.31 0.000% * 0.1550% (0.51 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.41 +/- 1.16 0.000% * 0.1369% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 21.91 +/- 1.07 0.000% * 0.2820% (0.92 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 15.89 +/- 0.44 0.001% * 0.0422% (0.14 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 21.28 +/- 0.66 0.000% * 0.1729% (0.57 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 19.67 +/- 0.76 0.000% * 0.0845% (0.28 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.01 +/- 0.43 0.000% * 0.0678% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 16.05 +/- 0.38 0.001% * 0.0233% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 25.43 +/- 0.89 0.000% * 0.2739% (0.90 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.30 +/- 0.53 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 26.11 +/- 0.80 0.000% * 0.2737% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.24 +/- 0.46 0.000% * 0.0756% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 21.28 +/- 0.69 0.000% * 0.0749% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 27.36 +/- 1.02 0.000% * 0.3027% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 21.76 +/- 0.66 0.000% * 0.0698% (0.23 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 19.02 +/- 0.36 0.000% * 0.0258% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.86 +/- 0.38 0.001% * 0.0117% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.40 +/- 0.55 0.000% * 0.0605% (0.20 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.75 +/- 0.30 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 31.57 +/- 0.92 0.000% * 0.2446% (0.80 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 0.999, support = 5.39, residual support = 313.4: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.93 +/- 0.03 66.337% * 97.1648% (1.00 5.40 313.63) = 99.931% kept HG LEU 71 - QD LYS+ 33 4.17 +/- 1.56 28.988% * 0.1326% (0.37 0.02 0.02) = 0.060% HB3 LEU 71 - QD LYS+ 33 5.02 +/- 1.23 4.026% * 0.1446% (0.40 0.02 0.02) = 0.009% HG13 ILE 19 - QD LYS+ 33 6.98 +/- 1.27 0.412% * 0.0638% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 8.74 +/- 1.56 0.169% * 0.1351% (0.38 0.02 27.26) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 12.73 +/- 1.12 0.012% * 0.1100% (0.31 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 15.57 +/- 1.04 0.003% * 0.3568% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 14.18 +/- 0.76 0.005% * 0.1211% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 18.38 +/- 0.50 0.001% * 0.3198% (0.89 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.27 +/- 0.69 0.008% * 0.0400% (0.11 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.34 +/- 0.82 0.009% * 0.0366% (0.10 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 11.82 +/- 0.78 0.017% * 0.0176% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 14.05 +/- 1.18 0.006% * 0.0334% (0.09 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 19.47 +/- 1.01 0.001% * 0.1351% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 17.16 +/- 1.04 0.002% * 0.0334% (0.09 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.57 +/- 0.46 0.001% * 0.0891% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 26.28 +/- 0.79 0.000% * 0.3226% (0.90 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 22.29 +/- 0.38 0.000% * 0.0883% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.00 +/- 1.12 0.001% * 0.0304% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.86 +/- 0.90 0.000% * 0.1228% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 26.07 +/- 0.90 0.000% * 0.1614% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 27.12 +/- 1.07 0.000% * 0.1480% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 27.00 +/- 1.21 0.000% * 0.1211% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 26.09 +/- 0.72 0.000% * 0.0712% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1409 (1.69, 1.64, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD2 LYS+ 111 - HD3 LYS+ 111 Peak 1410 (1.64, 1.64, 29.56 ppm): 3 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.80) kept QD LYS+ 65 - QD LYS+ 65 (0.06) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.6: * O T QE LYS+ 111 - HD3 LYS+ 111 2.53 +/- 0.10 99.981% * 98.2676% (1.00 4.97 313.63) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.61 +/- 0.49 0.011% * 0.2004% (0.51 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 13.97 +/- 0.92 0.004% * 0.3737% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 17.53 +/- 0.60 0.001% * 0.3349% (0.85 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 18.18 +/- 0.35 0.001% * 0.0925% (0.23 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 17.49 +/- 0.71 0.001% * 0.0554% (0.14 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.25 +/- 0.51 0.001% * 0.0978% (0.25 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.05 +/- 0.79 0.000% * 0.3540% (0.90 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 23.65 +/- 0.84 0.000% * 0.2237% (0.57 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.6: * T HA LYS+ 111 - QE LYS+ 111 2.81 +/- 0.30 99.496% * 99.7705% (1.00 5.62 313.63) = 99.999% kept HA PRO 52 - QE LYS+ 111 7.66 +/- 0.96 0.504% * 0.2295% (0.65 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 313.6: * T HB2 LYS+ 111 - QE LYS+ 111 3.50 +/- 0.54 96.355% * 97.9233% (1.00 6.06 313.63) = 99.993% kept QB GLU- 114 - QE LYS+ 111 6.42 +/- 0.87 3.590% * 0.1831% (0.57 0.02 4.08) = 0.007% HB ILE 119 - QE LYS+ 111 12.87 +/- 0.74 0.044% * 0.0720% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 22.39 +/- 0.54 0.002% * 0.3206% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 23.35 +/- 0.70 0.001% * 0.3206% (0.99 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 21.76 +/- 0.62 0.002% * 0.1574% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.56 +/- 0.73 0.001% * 0.2806% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 23.24 +/- 0.64 0.001% * 0.1574% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 24.10 +/- 0.51 0.001% * 0.1330% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 28.50 +/- 0.78 0.000% * 0.2901% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 23.42 +/- 0.63 0.001% * 0.0720% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.68 +/- 0.69 0.001% * 0.0899% (0.28 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.6: * O T HG2 LYS+ 111 - QE LYS+ 111 3.02 +/- 0.10 99.845% * 97.4221% (1.00 5.62 313.63) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 10.58 +/- 0.67 0.063% * 0.1069% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 13.88 +/- 0.60 0.011% * 0.2516% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 14.50 +/- 0.58 0.009% * 0.2894% (0.84 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 13.10 +/- 0.75 0.016% * 0.1553% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 11.44 +/- 0.70 0.037% * 0.0535% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 13.62 +/- 0.73 0.013% * 0.1182% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 19.63 +/- 0.92 0.001% * 0.3198% (0.92 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.36 +/- 0.89 0.002% * 0.1553% (0.45 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 19.43 +/- 0.84 0.002% * 0.1962% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.81 +/- 0.68 0.000% * 0.3107% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.10 +/- 0.73 0.000% * 0.3434% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 29.20 +/- 0.69 0.000% * 0.2774% (0.80 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 313.6: * O T HG3 LYS+ 111 - QE LYS+ 111 2.05 +/- 0.21 99.367% * 98.8591% (1.00 5.44 313.63) = 99.999% kept HD2 LYS+ 112 - QE LYS+ 111 6.17 +/- 1.61 0.632% * 0.1364% (0.38 0.02 27.26) = 0.001% HG12 ILE 89 - QE LYS+ 111 14.79 +/- 0.79 0.001% * 0.3601% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 16.91 +/- 0.93 0.000% * 0.1364% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 23.55 +/- 0.81 0.000% * 0.1629% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 23.34 +/- 0.76 0.000% * 0.1239% (0.34 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 24.42 +/- 0.88 0.000% * 0.1494% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 23.13 +/- 0.63 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.6: * O T HD2 LYS+ 111 - QE LYS+ 111 2.24 +/- 0.10 99.965% * 97.4907% (1.00 4.97 313.63) = 100.000% kept HG3 PRO 93 - QE LYS+ 111 9.50 +/- 0.64 0.020% * 0.3400% (0.87 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 111 10.71 +/- 0.84 0.010% * 0.3842% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 12.89 +/- 0.93 0.003% * 0.2846% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 18.19 +/- 0.89 0.000% * 0.3515% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 19.13 +/- 0.69 0.000% * 0.3515% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 20.34 +/- 1.22 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 20.52 +/- 0.65 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.25 +/- 0.51 0.000% * 0.0605% (0.15 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.37 +/- 0.90 0.000% * 0.0776% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.69 +/- 0.80 0.000% * 0.1210% (0.31 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.6: * O T HD3 LYS+ 111 - QE LYS+ 111 2.53 +/- 0.10 99.976% * 98.2804% (1.00 4.97 313.63) = 100.000% kept QB ALA 57 - QE LYS+ 111 10.68 +/- 0.36 0.019% * 0.3942% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 15.87 +/- 0.76 0.002% * 0.3300% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 15.08 +/- 0.63 0.002% * 0.1099% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 19.34 +/- 0.91 0.001% * 0.3544% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.25 +/- 0.51 0.001% * 0.0985% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.05 +/- 0.79 0.000% * 0.3544% (0.90 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.37 +/- 0.90 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 238.6: * O T HB2 LYS+ 112 - HA LYS+ 112 3.02 +/- 0.02 99.914% * 97.3317% (1.00 6.00 238.61) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 11.31 +/- 0.27 0.036% * 0.1579% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.62 +/- 0.48 0.008% * 0.3180% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.48 +/- 0.29 0.006% * 0.3069% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 12.52 +/- 0.32 0.020% * 0.0501% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 17.07 +/- 0.75 0.003% * 0.3069% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 16.45 +/- 0.24 0.004% * 0.1455% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 20.21 +/- 0.47 0.001% * 0.3180% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.69 +/- 0.54 0.004% * 0.0809% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.20 +/- 0.73 0.002% * 0.1107% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 18.04 +/- 0.33 0.002% * 0.0902% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.03 +/- 1.24 0.000% * 0.3216% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 27.21 +/- 0.34 0.000% * 0.2910% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 27.36 +/- 1.39 0.000% * 0.1707% (0.53 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 238.6: * O T HG2 LYS+ 112 - HA LYS+ 112 2.81 +/- 0.52 99.950% * 99.4886% (1.00 6.08 238.61) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.18 +/- 0.23 0.037% * 0.2736% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.39 +/- 0.24 0.013% * 0.2378% (0.73 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 238.6: * O T HG3 LYS+ 112 - HA LYS+ 112 2.82 +/- 0.57 99.756% * 99.3122% (1.00 5.76 238.61) = 100.000% kept HG LEU 63 - HA LYS+ 112 9.93 +/- 1.11 0.111% * 0.2634% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.55 +/- 0.75 0.128% * 0.1294% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.33 +/- 0.47 0.004% * 0.0859% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.82 +/- 0.70 0.001% * 0.2091% (0.61 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.787, support = 6.12, residual support = 238.6: O T HB3 LYS+ 112 - HA LYS+ 112 2.53 +/- 0.10 92.007% * 43.6516% (0.76 6.13 238.61) = 90.375% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.15 +/- 0.55 7.653% * 55.8870% (1.00 6.00 238.61) = 9.625% kept HG3 LYS+ 111 - HA LYS+ 112 6.54 +/- 0.03 0.316% * 0.0700% (0.38 0.02 27.26) = 0.000% QG2 THR 94 - HA LYS+ 112 10.15 +/- 0.34 0.023% * 0.1492% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 17.53 +/- 0.35 0.001% * 0.0575% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 22.19 +/- 0.48 0.000% * 0.1847% (0.99 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 238.6: * O T HA LYS+ 112 - HB2 LYS+ 112 3.02 +/- 0.02 99.908% * 98.7855% (1.00 6.00 238.61) = 100.000% kept HB2 HIS 122 - HB VAL 42 10.56 +/- 0.50 0.057% * 0.2490% (0.76 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.29 +/- 0.25 0.022% * 0.1796% (0.55 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.48 +/- 0.29 0.006% * 0.2776% (0.84 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 16.57 +/- 0.53 0.004% * 0.2953% (0.90 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 17.05 +/- 0.54 0.003% * 0.2130% (0.65 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1425 (1.37, 1.37, 32.81 ppm): 2 diagonal assignments: * HB2 LYS+ 112 - HB2 LYS+ 112 (1.00) kept HB VAL 42 - HB VAL 42 (0.80) kept Peak 1426 (0.36, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 4.87, residual support = 129.7: O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.01 85.293% * 29.8880% (0.70 4.12 86.09) = 71.387% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.86 +/- 0.14 14.704% * 69.4900% (1.00 6.74 238.61) = 28.613% kept T QG1 VAL 42 - HB2 LYS+ 112 13.64 +/- 0.24 0.001% * 0.1722% (0.84 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 14.28 +/- 0.36 0.001% * 0.1497% (0.73 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.81 +/- 0.22 0.001% * 0.1262% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.89 +/- 0.69 0.000% * 0.1738% (0.84 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.05, 1.37, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 238.6: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.66 +/- 0.29 99.490% * 98.4553% (1.00 5.76 238.61) = 99.999% kept HG LEU 63 - HB VAL 42 7.76 +/- 1.21 0.312% * 0.2202% (0.64 0.02 0.02) = 0.001% HB2 LEU 104 - HB VAL 42 8.48 +/- 0.52 0.138% * 0.0718% (0.21 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 10.76 +/- 0.98 0.031% * 0.1282% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 12.69 +/- 1.18 0.012% * 0.2611% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 12.90 +/- 0.75 0.010% * 0.1081% (0.32 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 14.09 +/- 0.59 0.005% * 0.1747% (0.51 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.06 +/- 0.91 0.002% * 0.2881% (0.84 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.11 +/- 0.44 0.001% * 0.0852% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.84 +/- 0.69 0.000% * 0.2073% (0.61 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.783, support = 6.17, residual support = 238.6: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 94.190% * 40.7778% (0.76 6.13 238.61) = 91.995% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 2.96 +/- 0.40 5.745% * 58.1687% (1.00 6.68 238.61) = 8.005% kept HB3 LEU 71 - HB VAL 42 6.93 +/- 0.40 0.026% * 0.1455% (0.84 0.02 2.47) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.65 +/- 0.21 0.032% * 0.0653% (0.38 0.02 27.26) = 0.000% QG2 THR 94 - HB VAL 42 9.25 +/- 0.25 0.004% * 0.1175% (0.68 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.02 +/- 0.35 0.001% * 0.1394% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 13.40 +/- 0.25 0.000% * 0.0453% (0.26 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 18.48 +/- 0.82 0.000% * 0.1468% (0.84 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 17.62 +/- 0.38 0.000% * 0.1122% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 17.81 +/- 0.46 0.000% * 0.0551% (0.32 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 19.65 +/- 0.41 0.000% * 0.0537% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 25.13 +/- 0.48 0.000% * 0.1726% (0.99 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 238.6: * O T HA LYS+ 112 - HG2 LYS+ 112 2.81 +/- 0.52 99.989% * 99.4944% (1.00 6.08 238.61) = 100.000% kept HB2 HIS 122 - HG2 LYS+ 112 15.51 +/- 0.75 0.005% * 0.2937% (0.90 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 112 15.21 +/- 0.67 0.005% * 0.2119% (0.65 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 238.6: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.86 +/- 0.14 99.947% * 97.6176% (1.00 6.74 238.61) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 11.50 +/- 0.68 0.027% * 0.1410% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 16.99 +/- 1.09 0.003% * 0.2740% (0.95 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 16.89 +/- 0.69 0.003% * 0.2740% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 17.08 +/- 0.64 0.002% * 0.2839% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 13.38 +/- 0.65 0.011% * 0.0447% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 17.29 +/- 0.65 0.002% * 0.1299% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 21.22 +/- 0.82 0.001% * 0.2839% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.89 +/- 0.67 0.002% * 0.0722% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 20.19 +/- 0.82 0.001% * 0.0988% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.90 +/- 0.59 0.001% * 0.0805% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 26.49 +/- 1.16 0.000% * 0.2871% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 28.50 +/- 0.67 0.000% * 0.2598% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 27.59 +/- 1.57 0.000% * 0.1524% (0.53 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1431 (0.36, 0.36, 25.56 ppm): 1 diagonal assignment: * HG2 LYS+ 112 - HG2 LYS+ 112 (1.00) kept Peak 1432 (1.05, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 238.6: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.996% * 99.4317% (1.00 6.98 238.61) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.00 +/- 1.35 0.002% * 0.2177% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.26 +/- 0.97 0.002% * 0.1069% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.63 +/- 0.51 0.000% * 0.0710% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.76 +/- 0.97 0.000% * 0.1728% (0.61 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1433 (1.20, 0.36, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 6.96, residual support = 238.6: O T HB3 LYS+ 112 - HG2 LYS+ 112 2.53 +/- 0.29 70.699% * 42.5308% (0.76 6.90 238.61) = 64.414% kept * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.97 +/- 0.20 29.107% * 57.0697% (1.00 7.07 238.61) = 35.586% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.50 +/- 0.73 0.184% * 0.0606% (0.38 0.02 27.26) = 0.000% QG2 THR 94 - HG2 LYS+ 112 11.61 +/- 0.60 0.010% * 0.1292% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 19.15 +/- 0.75 0.000% * 0.0498% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 23.38 +/- 0.90 0.000% * 0.1599% (0.99 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 238.6: * O T HA LYS+ 112 - HG3 LYS+ 112 2.82 +/- 0.57 99.990% * 99.4671% (1.00 5.76 238.61) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.92 +/- 0.85 0.006% * 0.2233% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 16.11 +/- 1.03 0.004% * 0.3096% (0.90 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 238.6: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.66 +/- 0.29 99.952% * 97.2248% (1.00 5.76 238.61) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 11.12 +/- 0.69 0.027% * 0.1642% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 16.93 +/- 0.96 0.002% * 0.3308% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.06 +/- 0.91 0.002% * 0.3192% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 17.53 +/- 1.00 0.002% * 0.3192% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.33 +/- 0.94 0.010% * 0.0521% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 16.88 +/- 0.67 0.002% * 0.1513% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 21.17 +/- 0.94 0.001% * 0.3308% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 18.44 +/- 0.77 0.001% * 0.0841% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 20.14 +/- 1.23 0.001% * 0.1151% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 19.87 +/- 0.90 0.001% * 0.0938% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 26.49 +/- 1.59 0.000% * 0.3345% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 28.64 +/- 1.00 0.000% * 0.3026% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 27.96 +/- 1.56 0.000% * 0.1775% (0.53 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 238.6: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.5547% (1.00 6.98 238.61) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 12.47 +/- 0.75 0.001% * 0.2382% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 12.82 +/- 0.46 0.001% * 0.2071% (0.73 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.94, support = 6.03, residual support = 238.6: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.47 +/- 0.09 68.641% * 56.8792% (1.00 6.06 238.61) = 74.595% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.83 +/- 0.18 31.172% * 42.6560% (0.76 5.95 238.61) = 25.405% kept HG3 LYS+ 111 - HG3 LYS+ 112 6.79 +/- 0.42 0.178% * 0.0705% (0.38 0.02 27.26) = 0.000% QG2 THR 94 - HG3 LYS+ 112 11.28 +/- 0.80 0.009% * 0.1503% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 18.72 +/- 0.91 0.000% * 0.0579% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 23.59 +/- 0.95 0.000% * 0.1861% (0.99 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 238.6: * T HA LYS+ 112 - HD2 LYS+ 112 4.15 +/- 0.55 99.941% * 99.4878% (1.00 6.00 238.61) = 100.000% kept HB THR 46 - HD2 LYS+ 112 16.04 +/- 1.07 0.035% * 0.2146% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 17.17 +/- 0.95 0.024% * 0.2976% (0.90 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.68, residual support = 238.6: * O T HB2 LYS+ 112 - HD2 LYS+ 112 2.96 +/- 0.40 99.945% * 97.5974% (1.00 6.68 238.61) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 12.22 +/- 1.04 0.029% * 0.1422% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 18.54 +/- 1.33 0.003% * 0.2764% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 18.19 +/- 1.07 0.003% * 0.2864% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 18.48 +/- 0.82 0.003% * 0.2764% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.70 +/- 0.86 0.010% * 0.0451% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 17.80 +/- 1.04 0.003% * 0.1310% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.54 +/- 0.89 0.001% * 0.2864% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 19.05 +/- 1.06 0.002% * 0.0728% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 21.54 +/- 1.21 0.001% * 0.0997% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 21.11 +/- 0.81 0.001% * 0.0812% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.80 +/- 1.52 0.000% * 0.2896% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 30.03 +/- 0.81 0.000% * 0.2620% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 28.91 +/- 1.68 0.000% * 0.1537% (0.53 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1441 (0.36, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 7.07, residual support = 238.6: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.97 +/- 0.20 99.975% * 99.5604% (1.00 7.07 238.61) = 100.000% kept QB ALA 47 - HD2 LYS+ 112 13.46 +/- 0.99 0.014% * 0.2044% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HD2 LYS+ 112 13.67 +/- 0.65 0.012% * 0.2351% (0.84 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 238.6: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.47 +/- 0.09 99.982% * 99.3457% (1.00 6.06 238.61) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 12.76 +/- 1.30 0.007% * 0.2506% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 11.63 +/- 1.08 0.011% * 0.1231% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 20.10 +/- 0.98 0.000% * 0.0818% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.59 +/- 1.01 0.000% * 0.1989% (0.61 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.9: * O T QB ASP- 113 - HA ASP- 113 2.53 +/- 0.04 100.000% *100.0000% (1.00 2.00 13.88) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.9: * O T HA ASP- 113 - QB ASP- 113 2.53 +/- 0.04 99.965% * 96.8416% (1.00 2.00 13.88) = 100.000% kept HA ILE 56 - QB ASP- 113 10.28 +/- 0.23 0.023% * 0.6265% (0.65 0.02 0.02) = 0.000% T HA PHE 59 - QB ASP- 113 11.70 +/- 0.22 0.010% * 0.5483% (0.57 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 16.02 +/- 0.27 0.002% * 0.5095% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.59 +/- 0.50 0.000% * 0.8089% (0.84 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 25.76 +/- 0.60 0.000% * 0.6652% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.906, support = 3.21, residual support = 53.7: * O T QB GLU- 114 - HA GLU- 114 2.31 +/- 0.12 69.881% * 79.5616% (0.97 3.00 41.28) = 93.294% kept O T HB2 LEU 115 - HA LEU 115 2.74 +/- 0.10 25.872% * 15.4041% (0.09 6.15 227.72) = 6.687% kept T QB GLU- 114 - HA LEU 115 3.97 +/- 0.21 2.969% * 0.2441% (0.44 0.02 16.35) = 0.012% HB2 LYS+ 111 - HA GLU- 114 5.20 +/- 0.56 0.823% * 0.3991% (0.73 0.02 4.08) = 0.006% T HB2 LEU 115 - HA GLU- 114 5.60 +/- 0.05 0.346% * 0.1088% (0.20 0.02 16.35) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.97 +/- 0.38 0.101% * 0.1837% (0.33 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 11.56 +/- 0.24 0.005% * 0.0563% (0.10 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 15.11 +/- 0.31 0.001% * 0.1224% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.55 +/- 0.46 0.000% * 0.2194% (0.40 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.34 +/- 0.42 0.000% * 0.2335% (0.42 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 18.49 +/- 0.67 0.000% * 0.2025% (0.37 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.47 +/- 0.48 0.000% * 0.2025% (0.37 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.76 +/- 0.58 0.000% * 0.4767% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.28 +/- 0.51 0.000% * 0.5074% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 22.32 +/- 0.75 0.000% * 0.4401% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 23.12 +/- 0.50 0.000% * 0.4401% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.34 +/- 0.60 0.000% * 0.1040% (0.19 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 22.66 +/- 0.57 0.000% * 0.2260% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.50 +/- 0.64 0.000% * 0.5199% (0.95 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 20.32 +/- 0.31 0.000% * 0.0342% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 28.70 +/- 0.55 0.000% * 0.2393% (0.44 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 23.83 +/- 0.44 0.000% * 0.0744% (0.14 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1450 (2.31, 4.14, 59.59 ppm): 14 chemical-shift based assignments, quality = 0.944, support = 3.52, residual support = 38.8: * O T QG GLU- 114 - HA GLU- 114 3.04 +/- 0.30 84.103% * 61.5028% (1.00 3.43 41.28) = 90.019% kept T QG GLU- 114 - HA LEU 115 4.88 +/- 1.03 15.870% * 36.1393% (0.46 4.38 16.35) = 9.981% kept HG2 MET 92 - HA GLU- 114 15.37 +/- 0.71 0.005% * 0.3588% (1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 14.21 +/- 0.50 0.008% * 0.1651% (0.46 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 15.55 +/- 0.62 0.005% * 0.2470% (0.69 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 14.62 +/- 0.44 0.007% * 0.1137% (0.32 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.28 +/- 0.51 0.000% * 0.3525% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 22.81 +/- 0.41 0.000% * 0.1622% (0.45 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 31.10 +/- 1.09 0.000% * 0.3588% (1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 28.35 +/- 1.16 0.000% * 0.1651% (0.46 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 33.25 +/- 0.69 0.000% * 0.1750% (0.49 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 28.25 +/- 2.26 0.000% * 0.0565% (0.16 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 32.12 +/- 2.17 0.000% * 0.1227% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 30.54 +/- 0.56 0.000% * 0.0806% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 41.3: * O T HA GLU- 114 - QB GLU- 114 2.31 +/- 0.12 95.743% * 97.1865% (0.97 3.00 41.28) = 99.980% kept T HA LEU 115 - QB GLU- 114 3.97 +/- 0.21 4.245% * 0.4451% (0.66 0.02 16.35) = 0.020% HA CYSS 53 - QB GLU- 114 11.20 +/- 0.90 0.009% * 0.1282% (0.19 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 17.93 +/- 0.79 0.000% * 0.6253% (0.93 0.02 0.02) = 0.000% T HA ARG+ 54 - QB GLU- 114 14.51 +/- 0.87 0.002% * 0.1135% (0.17 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 20.27 +/- 0.64 0.000% * 0.5412% (0.81 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 21.31 +/- 0.80 0.000% * 0.4191% (0.62 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 23.93 +/- 0.71 0.000% * 0.5412% (0.81 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.46, residual support = 41.3: * O T QG GLU- 114 - QB GLU- 114 2.06 +/- 0.05 99.994% * 97.4669% (0.96 3.46 41.28) = 100.000% kept HG2 MET 92 - QB GLU- 114 11.61 +/- 0.85 0.003% * 0.5628% (0.96 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 12.17 +/- 0.88 0.003% * 0.3875% (0.66 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 20.43 +/- 0.68 0.000% * 0.5529% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 26.40 +/- 1.00 0.000% * 0.5628% (0.96 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 27.64 +/- 0.75 0.000% * 0.2746% (0.47 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 27.82 +/- 1.99 0.000% * 0.1924% (0.33 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1454 (4.14, 2.31, 37.32 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 3.56, residual support = 37.7: * O T HA GLU- 114 - QG GLU- 114 3.04 +/- 0.30 84.079% * 52.6765% (1.00 3.43 41.28) = 85.805% kept T HA LEU 115 - QG GLU- 114 4.88 +/- 1.03 15.859% * 46.2001% (0.69 4.38 16.35) = 14.195% kept HA CYSS 53 - QG GLU- 114 10.87 +/- 0.86 0.049% * 0.0608% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 14.14 +/- 0.88 0.010% * 0.0538% (0.17 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.74 +/- 0.77 0.002% * 0.2966% (0.96 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.19 +/- 0.51 0.001% * 0.2567% (0.83 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 21.75 +/- 0.73 0.001% * 0.1988% (0.65 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.33 +/- 0.65 0.000% * 0.2567% (0.83 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.944, support = 3.3, residual support = 38.4: * O T QB GLU- 114 - QG GLU- 114 2.06 +/- 0.05 76.533% * 74.3957% (0.96 3.46 41.28) = 92.167% kept HB2 LYS+ 111 - QG GLU- 114 2.76 +/- 0.49 20.809% * 23.2427% (0.72 1.44 4.08) = 7.829% kept HB2 LEU 115 - QG GLU- 114 4.68 +/- 1.17 2.656% * 0.0881% (0.20 0.02 16.35) = 0.004% HG3 PRO 58 - QG GLU- 114 13.23 +/- 0.97 0.001% * 0.0991% (0.22 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 18.84 +/- 0.65 0.000% * 0.4109% (0.92 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 20.20 +/- 0.87 0.000% * 0.3861% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 19.95 +/- 0.80 0.000% * 0.3565% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 20.07 +/- 0.82 0.000% * 0.3565% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 20.76 +/- 0.91 0.000% * 0.1830% (0.41 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.31 +/- 0.69 0.000% * 0.4211% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 20.08 +/- 0.63 0.000% * 0.0602% (0.14 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.717, support = 5.77, residual support = 206.0: * O T HB2 LEU 115 - HA LEU 115 2.74 +/- 0.10 22.340% * 84.1537% (0.84 6.15 227.72) = 84.076% kept O T QB GLU- 114 - HA GLU- 114 2.31 +/- 0.12 60.688% * 3.4640% (0.07 3.00 41.28) = 9.401% kept O HB3 ARG+ 54 - HA ARG+ 54 2.95 +/- 0.02 14.072% * 10.3464% (0.13 4.85 164.40) = 6.511% kept T QB GLU- 114 - HA LEU 115 3.97 +/- 0.21 2.552% * 0.0844% (0.26 0.02 16.35) = 0.010% T HB2 LEU 115 - HA GLU- 114 5.60 +/- 0.05 0.299% * 0.0748% (0.23 0.02 16.35) = 0.001% HG3 PRO 58 - HA ARG+ 54 8.12 +/- 0.39 0.034% * 0.1530% (0.47 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 11.56 +/- 0.24 0.004% * 0.2729% (0.83 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 12.65 +/- 0.77 0.002% * 0.2190% (0.67 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 12.53 +/- 0.27 0.002% * 0.1533% (0.47 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.83 +/- 0.45 0.001% * 0.1439% (0.44 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 14.33 +/- 0.37 0.001% * 0.0807% (0.25 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 15.11 +/- 0.31 0.001% * 0.0747% (0.23 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.51 +/- 0.87 0.001% * 0.0473% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 15.81 +/- 0.23 0.001% * 0.0760% (0.23 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.55 +/- 0.46 0.000% * 0.1226% (0.37 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 16.75 +/- 0.71 0.000% * 0.0599% (0.18 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.34 +/- 0.42 0.000% * 0.1026% (0.31 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 20.27 +/- 0.80 0.000% * 0.1228% (0.37 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 19.43 +/- 0.46 0.000% * 0.0575% (0.18 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.37 +/- 0.50 0.000% * 0.0394% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 17.90 +/- 0.48 0.000% * 0.0208% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 23.61 +/- 0.59 0.000% * 0.0687% (0.21 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.76 +/- 0.58 0.000% * 0.0335% (0.10 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.28 +/- 0.51 0.000% * 0.0281% (0.09 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.335, support = 6.29, residual support = 227.7: O T HB3 LEU 115 - HA LEU 115 2.23 +/- 0.06 92.886% * 25.5611% (0.26 6.29 227.72) = 83.447% kept * O T HG LEU 115 - HA LEU 115 3.74 +/- 0.37 6.520% * 72.2340% (0.72 6.32 227.72) = 16.552% kept QB ALA 120 - HA LEU 115 7.46 +/- 0.12 0.067% * 0.2286% (0.72 0.02 0.02) = 0.001% T HG LEU 115 - HA GLU- 114 6.41 +/- 0.63 0.191% * 0.0625% (0.20 0.02 16.35) = 0.000% QB ALA 120 - HA GLU- 114 7.61 +/- 0.24 0.060% * 0.0625% (0.20 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 114 6.44 +/- 0.18 0.165% * 0.0223% (0.07 0.02 16.35) = 0.000% HD2 LYS+ 121 - HA LEU 115 8.55 +/- 1.37 0.044% * 0.0587% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 9.07 +/- 2.08 0.047% * 0.0161% (0.05 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 11.96 +/- 1.20 0.005% * 0.1083% (0.34 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 12.88 +/- 0.60 0.003% * 0.1282% (0.41 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 15.27 +/- 0.56 0.001% * 0.2612% (0.83 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.87 +/- 0.48 0.002% * 0.0813% (0.26 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 12.70 +/- 0.23 0.003% * 0.0456% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.78 +/- 0.43 0.001% * 0.1598% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 14.58 +/- 0.55 0.001% * 0.0896% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 14.64 +/- 0.50 0.001% * 0.0733% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 18.82 +/- 0.14 0.000% * 0.1282% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 16.10 +/- 0.84 0.001% * 0.0411% (0.13 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 18.10 +/- 0.64 0.000% * 0.0715% (0.23 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 15.84 +/- 1.21 0.001% * 0.0296% (0.09 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.82 +/- 0.37 0.000% * 0.0899% (0.28 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.41 +/- 0.59 0.001% * 0.0223% (0.07 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 19.09 +/- 0.48 0.000% * 0.0504% (0.16 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 20.87 +/- 1.03 0.000% * 0.0607% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.67 +/- 0.58 0.000% * 0.0437% (0.14 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 24.97 +/- 0.72 0.000% * 0.1464% (0.46 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.38 +/- 0.47 0.000% * 0.0200% (0.06 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 24.12 +/- 0.87 0.000% * 0.0456% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 22.84 +/- 0.94 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.74 +/- 0.42 0.000% * 0.0246% (0.08 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1460 (0.43, 4.12, 59.41 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 6.15, residual support = 227.7: * T QD1 LEU 115 - HA LEU 115 4.01 +/- 0.17 93.343% * 99.1720% (0.84 6.15 227.72) = 99.993% kept T QD1 LEU 115 - HA GLU- 114 6.49 +/- 0.62 5.868% * 0.0882% (0.23 0.02 16.35) = 0.006% T QD1 LEU 115 - HA ARG+ 54 9.22 +/- 0.38 0.692% * 0.1807% (0.47 0.02 0.02) = 0.001% QG1 VAL 75 - HA LEU 115 15.21 +/- 1.14 0.039% * 0.3048% (0.79 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 14.82 +/- 0.70 0.040% * 0.1709% (0.44 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 17.17 +/- 1.11 0.018% * 0.0834% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.4, residual support = 227.7: * T QD2 LEU 115 - HA LEU 115 2.93 +/- 0.06 88.751% * 97.6301% (0.81 7.40 227.72) = 99.974% kept QD1 LEU 63 - HA LEU 115 4.58 +/- 0.44 7.046% * 0.2587% (0.79 0.02 0.02) = 0.021% QD2 LEU 63 - HA LEU 115 5.51 +/- 0.66 2.688% * 0.1026% (0.31 0.02 0.02) = 0.003% T QD2 LEU 115 - HA GLU- 114 6.07 +/- 0.05 1.135% * 0.0722% (0.22 0.02 16.35) = 0.001% QD1 LEU 63 - HA GLU- 114 8.39 +/- 0.50 0.171% * 0.0708% (0.22 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.54 +/- 0.48 0.025% * 0.2090% (0.64 0.02 0.02) = 0.000% T QD2 LEU 115 - HA ARG+ 54 11.38 +/- 0.13 0.026% * 0.1480% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.19 +/- 0.64 0.102% * 0.0281% (0.09 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 12.32 +/- 0.49 0.017% * 0.1450% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.82 +/- 0.75 0.006% * 0.2587% (0.79 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.86 +/- 0.51 0.013% * 0.0572% (0.17 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 13.69 +/- 0.95 0.010% * 0.0575% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.22 +/- 0.64 0.002% * 0.2587% (0.79 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 17.16 +/- 0.64 0.002% * 0.1450% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 18.14 +/- 0.53 0.002% * 0.1450% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 17.38 +/- 0.82 0.002% * 0.0708% (0.22 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 18.82 +/- 1.01 0.001% * 0.0844% (0.26 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 21.76 +/- 0.55 0.001% * 0.1172% (0.36 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 20.34 +/- 0.73 0.001% * 0.0708% (0.22 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 19.52 +/- 0.98 0.001% * 0.0473% (0.14 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 20.30 +/- 1.12 0.001% * 0.0231% (0.07 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.15, residual support = 227.7: * O T HA LEU 115 - HB2 LEU 115 2.74 +/- 0.10 98.613% * 98.1442% (0.84 6.15 227.72) = 99.998% kept T HA GLU- 114 - HB2 LEU 115 5.60 +/- 0.05 1.374% * 0.1302% (0.34 0.02 16.35) = 0.002% T HA ARG+ 54 - HB2 LEU 115 12.53 +/- 0.27 0.011% * 0.3525% (0.92 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 18.11 +/- 0.42 0.001% * 0.3189% (0.84 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.96 +/- 0.58 0.000% * 0.2623% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 21.15 +/- 0.49 0.000% * 0.1570% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 24.45 +/- 0.79 0.000% * 0.3312% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 22.56 +/- 0.90 0.000% * 0.1859% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 29.08 +/- 0.53 0.000% * 0.1178% (0.31 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1463 (1.98, 1.98, 42.01 ppm): 1 diagonal assignment: * HB2 LEU 115 - HB2 LEU 115 (1.00) kept Peak 1464 (1.48, 1.98, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 6.17, residual support = 227.7: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 89.676% * 25.5595% (0.31 6.14 227.72) = 75.178% kept * O T HG LEU 115 - HB2 LEU 115 2.54 +/- 0.17 10.317% * 73.3536% (0.87 6.27 227.72) = 24.822% kept QB ALA 120 - HB2 LEU 115 9.07 +/- 0.16 0.005% * 0.2341% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 11.15 +/- 1.40 0.002% * 0.0601% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 13.84 +/- 1.26 0.000% * 0.1110% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 15.78 +/- 0.72 0.000% * 0.1637% (0.61 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 17.45 +/- 0.73 0.000% * 0.2675% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 14.95 +/- 0.56 0.000% * 0.0751% (0.28 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 16.09 +/- 0.62 0.000% * 0.0833% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 20.16 +/- 0.55 0.000% * 0.0921% (0.34 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 227.7: * O T QD1 LEU 115 - HB2 LEU 115 2.26 +/- 0.06 99.999% * 99.6857% (1.00 6.00 227.72) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 15.16 +/- 1.18 0.001% * 0.3143% (0.95 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1466 (0.59, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 227.7: * O T QD2 LEU 115 - HB2 LEU 115 3.12 +/- 0.25 95.633% * 98.7875% (0.97 7.24 227.72) = 99.990% kept QD1 LEU 63 - HB2 LEU 115 5.75 +/- 0.50 3.158% * 0.2676% (0.95 0.02 0.02) = 0.009% QD2 LEU 63 - HB2 LEU 115 6.89 +/- 0.73 1.182% * 0.1062% (0.38 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 LEU 115 13.66 +/- 0.50 0.015% * 0.2162% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.71 +/- 0.82 0.007% * 0.2676% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.25 +/- 0.84 0.003% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 19.07 +/- 1.12 0.002% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.724, support = 6.32, residual support = 227.7: * O T HA LEU 115 - HG LEU 115 3.74 +/- 0.37 93.952% * 97.4904% (0.72 6.32 227.72) = 99.992% kept T HA GLU- 114 - HG LEU 115 6.41 +/- 0.63 4.708% * 0.1260% (0.30 0.02 16.35) = 0.006% HA ALA 34 - HG LEU 40 8.67 +/- 0.56 0.735% * 0.0862% (0.20 0.02 0.02) = 0.001% T HA ARG+ 54 - HG LEU 115 12.88 +/- 0.60 0.072% * 0.3409% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 9.99 +/- 1.07 0.360% * 0.0611% (0.14 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.87 +/- 0.48 0.042% * 0.1048% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 14.75 +/- 1.00 0.032% * 0.1048% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 17.34 +/- 0.38 0.010% * 0.3085% (0.72 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 15.20 +/- 0.88 0.025% * 0.1088% (0.26 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 14.01 +/- 0.22 0.038% * 0.0387% (0.09 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.41 +/- 0.59 0.015% * 0.0428% (0.10 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.95 +/- 1.20 0.002% * 0.2537% (0.60 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 25.99 +/- 1.08 0.001% * 0.3204% (0.75 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 23.06 +/- 0.80 0.002% * 0.1518% (0.36 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 23.89 +/- 0.91 0.002% * 0.1798% (0.42 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 24.12 +/- 0.87 0.001% * 0.1158% (0.27 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 22.09 +/- 0.78 0.002% * 0.0516% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 30.15 +/- 1.10 0.000% * 0.1140% (0.27 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.27, residual support = 227.7: * O T HB2 LEU 115 - HG LEU 115 2.54 +/- 0.17 98.872% * 98.3231% (0.87 6.27 227.72) = 99.999% kept QB GLU- 114 - HG LEU 115 5.86 +/- 0.44 0.746% * 0.0969% (0.27 0.02 16.35) = 0.001% T HB2 LEU 67 - HG LEU 40 7.43 +/- 0.89 0.271% * 0.0854% (0.24 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 115 9.01 +/- 0.61 0.060% * 0.3131% (0.87 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 115 14.51 +/- 1.24 0.004% * 0.2513% (0.69 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 12.85 +/- 1.19 0.019% * 0.0478% (0.13 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 15.50 +/- 1.27 0.003% * 0.1651% (0.46 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 13.88 +/- 0.49 0.004% * 0.0873% (0.24 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.77 +/- 1.08 0.009% * 0.0400% (0.11 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 14.13 +/- 1.03 0.004% * 0.0561% (0.16 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 16.09 +/- 0.62 0.002% * 0.1066% (0.29 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 13.74 +/- 0.71 0.004% * 0.0329% (0.09 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 18.61 +/- 0.98 0.001% * 0.1407% (0.39 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 19.96 +/- 1.29 0.001% * 0.1178% (0.33 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 21.54 +/- 0.66 0.000% * 0.1064% (0.29 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 25.86 +/- 0.84 0.000% * 0.0296% (0.08 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1469 (1.48, 1.48, 26.92 ppm): 2 diagonal assignments: * HG LEU 115 - HG LEU 115 (0.75) kept HG LEU 40 - HG LEU 40 (0.09) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.17, residual support = 227.7: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.02 99.997% * 99.4818% (0.87 6.17 227.72) = 100.000% kept QG1 VAL 75 - HG LEU 40 14.05 +/- 1.17 0.001% * 0.1036% (0.28 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 16.61 +/- 1.14 0.000% * 0.3051% (0.82 0.02 0.02) = 0.000% T QD1 LEU 115 - HG LEU 40 14.62 +/- 0.58 0.001% * 0.1095% (0.29 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1471 (0.59, 1.48, 26.92 ppm): 14 chemical-shift based assignments, quality = 0.837, support = 7.38, residual support = 227.7: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 76.677% * 98.3236% (0.84 7.38 227.72) = 99.977% kept QD1 LEU 104 - HG LEU 40 3.20 +/- 1.22 22.809% * 0.0717% (0.23 0.02 0.02) = 0.022% QD1 LEU 63 - HG LEU 115 6.19 +/- 0.85 0.242% * 0.2613% (0.82 0.02 0.02) = 0.001% QD2 LEU 63 - HG LEU 115 6.91 +/- 1.08 0.191% * 0.1037% (0.33 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 8.40 +/- 0.88 0.027% * 0.0887% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 8.39 +/- 0.60 0.022% * 0.0887% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 8.46 +/- 1.20 0.029% * 0.0352% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.28 +/- 0.73 0.001% * 0.2111% (0.66 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 13.24 +/- 0.55 0.001% * 0.0905% (0.28 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.82 +/- 0.99 0.000% * 0.2613% (0.82 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.62 +/- 0.91 0.001% * 0.0887% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.63 +/- 0.81 0.000% * 0.2613% (0.82 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 15.58 +/- 0.74 0.000% * 0.0290% (0.09 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 20.59 +/- 1.06 0.000% * 0.0852% (0.27 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.15, residual support = 227.7: * T HA LEU 115 - QD1 LEU 115 4.01 +/- 0.17 93.382% * 98.1442% (0.84 6.15 227.72) = 99.989% kept T HA GLU- 114 - QD1 LEU 115 6.49 +/- 0.62 5.870% * 0.1302% (0.34 0.02 16.35) = 0.008% T HA ARG+ 54 - QD1 LEU 115 9.22 +/- 0.38 0.692% * 0.3525% (0.92 0.02 0.02) = 0.003% HA ALA 124 - QD1 LEU 115 15.43 +/- 0.35 0.029% * 0.3189% (0.84 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 20.12 +/- 0.41 0.006% * 0.2623% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 18.69 +/- 0.39 0.010% * 0.1570% (0.41 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 21.50 +/- 0.51 0.004% * 0.3312% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 20.54 +/- 0.71 0.005% * 0.1859% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 25.39 +/- 0.36 0.001% * 0.1178% (0.31 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1473 (1.98, 0.43, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 227.7: * O T HB2 LEU 115 - QD1 LEU 115 2.26 +/- 0.06 99.015% * 98.7703% (1.00 6.00 227.72) = 99.998% kept HG3 PRO 58 - QD1 LEU 115 6.07 +/- 0.40 0.300% * 0.3285% (1.00 0.02 0.02) = 0.001% QB GLU- 114 - QD1 LEU 115 5.54 +/- 0.66 0.662% * 0.1016% (0.31 0.02 16.35) = 0.001% HB3 ARG+ 54 - QD1 LEU 115 10.12 +/- 0.32 0.013% * 0.0915% (0.28 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 12.19 +/- 0.66 0.004% * 0.2636% (0.80 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 12.12 +/- 0.59 0.005% * 0.1732% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 15.51 +/- 0.38 0.001% * 0.1476% (0.45 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 16.14 +/- 0.51 0.001% * 0.1236% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 6.17, residual support = 227.7: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.02 73.313% * 73.0510% (0.87 6.17 227.72) = 88.604% kept O T HB3 LEU 115 - QD1 LEU 115 2.55 +/- 0.28 26.648% * 25.8498% (0.31 6.14 227.72) = 11.396% kept QB ALA 120 - QD1 LEU 115 8.06 +/- 0.38 0.026% * 0.2368% (0.87 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 11.83 +/- 0.92 0.003% * 0.1122% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 10.73 +/- 0.92 0.005% * 0.0608% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.44 +/- 0.69 0.003% * 0.0759% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 13.32 +/- 0.51 0.001% * 0.1656% (0.61 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 15.58 +/- 0.42 0.000% * 0.2706% (0.99 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 14.62 +/- 0.58 0.001% * 0.0843% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 17.19 +/- 0.46 0.000% * 0.0931% (0.34 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1475 (0.43, 0.43, 25.13 ppm): 1 diagonal assignment: * QD1 LEU 115 - QD1 LEU 115 (1.00) kept Peak 1476 (0.59, 0.43, 25.13 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 227.7: * O T QD2 LEU 115 - QD1 LEU 115 2.02 +/- 0.05 99.326% * 98.7875% (0.97 7.24 227.72) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.22 +/- 0.39 0.375% * 0.2676% (0.95 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 5.94 +/- 0.88 0.296% * 0.1062% (0.38 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.59 +/- 0.45 0.002% * 0.2162% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.89 +/- 0.68 0.001% * 0.2676% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.88 +/- 0.53 0.000% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 16.89 +/- 0.87 0.000% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1477 (4.12, 0.59, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 7.4, residual support = 227.7: * T HA LEU 115 - QD2 LEU 115 2.93 +/- 0.06 98.690% * 98.4515% (0.81 7.40 227.72) = 99.998% kept T HA GLU- 114 - QD2 LEU 115 6.07 +/- 0.05 1.262% * 0.1087% (0.33 0.02 16.35) = 0.001% T HA ARG+ 54 - QD2 LEU 115 11.38 +/- 0.13 0.029% * 0.2941% (0.89 0.02 0.02) = 0.000% HA ALA 124 - QD2 LEU 115 12.94 +/- 0.26 0.014% * 0.2661% (0.81 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 19.20 +/- 0.48 0.001% * 0.2188% (0.66 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 19.56 +/- 0.59 0.001% * 0.1551% (0.47 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 21.56 +/- 0.50 0.001% * 0.2764% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 20.06 +/- 0.32 0.001% * 0.1310% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 24.44 +/- 0.43 0.000% * 0.0983% (0.30 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 227.7: * O T HB2 LEU 115 - QD2 LEU 115 3.12 +/- 0.25 96.235% * 98.9784% (0.97 7.24 227.72) = 99.995% kept QB GLU- 114 - QD2 LEU 115 5.70 +/- 0.22 2.864% * 0.0844% (0.30 0.02 16.35) = 0.003% HG3 PRO 58 - QD2 LEU 115 7.09 +/- 0.18 0.760% * 0.2729% (0.96 0.02 0.02) = 0.002% HB2 LEU 67 - QD2 LEU 115 10.82 +/- 0.79 0.069% * 0.2190% (0.77 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 12.28 +/- 0.35 0.029% * 0.1439% (0.51 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 12.50 +/- 0.20 0.025% * 0.0761% (0.27 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 13.95 +/- 0.31 0.013% * 0.1226% (0.43 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 16.15 +/- 0.41 0.005% * 0.1027% (0.36 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1479 (1.48, 0.59, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.766, support = 7.37, residual support = 227.7: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 69.846% * 73.1790% (0.84 7.38 227.72) = 86.800% kept O T HB3 LEU 115 - QD2 LEU 115 2.44 +/- 0.26 30.009% * 25.9001% (0.30 7.34 227.72) = 13.199% kept QB ALA 120 - QD2 LEU 115 6.06 +/- 0.06 0.116% * 0.1984% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 8.69 +/- 0.84 0.016% * 0.0509% (0.21 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 10.17 +/- 1.12 0.006% * 0.0940% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.80 +/- 0.47 0.004% * 0.0636% (0.27 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 14.13 +/- 0.57 0.001% * 0.2267% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 13.91 +/- 0.34 0.001% * 0.1387% (0.59 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 13.24 +/- 0.55 0.001% * 0.0706% (0.30 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 17.49 +/- 0.35 0.000% * 0.0780% (0.33 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 227.7: * O T QD1 LEU 115 - QD2 LEU 115 2.02 +/- 0.05 99.999% * 99.7393% (0.97 7.24 227.72) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 14.19 +/- 0.95 0.001% * 0.2607% (0.91 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 112.1: * O T HB2 GLN 116 - HA GLN 116 3.02 +/- 0.08 99.953% * 98.7527% (1.00 5.00 112.10) = 100.000% kept HB2 PRO 58 - HA GLN 116 11.30 +/- 0.27 0.037% * 0.2236% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 14.12 +/- 0.42 0.010% * 0.3812% (0.97 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 23.88 +/- 0.89 0.000% * 0.3872% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 26.00 +/- 0.39 0.000% * 0.1771% (0.45 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 27.67 +/- 0.62 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 112.1: * O T HG2 GLN 116 - HA GLN 116 2.70 +/- 0.25 99.977% * 99.4891% (1.00 4.94 112.10) = 100.000% kept HB3 PHE 95 - HA GLN 116 11.28 +/- 0.46 0.023% * 0.3989% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 33.83 +/- 0.59 0.000% * 0.1119% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 112.1: * O T HA GLN 116 - HB2 GLN 116 3.02 +/- 0.08 99.997% * 98.1081% (1.00 5.00 112.10) = 100.000% kept HA VAL 70 - HB2 GLN 116 21.15 +/- 0.51 0.001% * 0.3924% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 20.62 +/- 0.54 0.001% * 0.2696% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 21.51 +/- 0.68 0.001% * 0.0777% (0.20 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 24.71 +/- 0.43 0.000% * 0.0979% (0.25 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 30.73 +/- 0.41 0.000% * 0.3404% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 29.14 +/- 0.73 0.000% * 0.1910% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 30.89 +/- 0.32 0.000% * 0.2380% (0.61 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 31.90 +/- 0.39 0.000% * 0.2850% (0.73 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1486 (2.37, 2.37, 29.51 ppm): 1 diagonal assignment: * HB2 GLN 116 - HB2 GLN 116 (1.00) kept Peak 1487 (2.54, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.2, residual support = 112.1: * O T HG2 GLN 116 - HB2 GLN 116 2.64 +/- 0.11 99.991% * 99.5146% (1.00 5.20 112.10) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 12.57 +/- 0.42 0.009% * 0.3790% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 35.16 +/- 0.59 0.000% * 0.1063% (0.28 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 1 structures by 0.01 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.94, residual support = 112.1: * O T HA GLN 116 - HG2 GLN 116 2.70 +/- 0.25 99.997% * 98.0868% (1.00 4.94 112.10) = 100.000% kept HA VAL 70 - HG2 GLN 116 20.61 +/- 0.42 0.001% * 0.3968% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 19.29 +/- 0.44 0.001% * 0.2726% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 20.24 +/- 0.51 0.001% * 0.0785% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 23.31 +/- 0.72 0.000% * 0.0990% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 30.23 +/- 0.35 0.000% * 0.3442% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 28.74 +/- 0.72 0.000% * 0.1932% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 31.23 +/- 0.33 0.000% * 0.2882% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 30.50 +/- 0.42 0.000% * 0.2407% (0.61 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.2, residual support = 112.1: * O T HB2 GLN 116 - HG2 GLN 116 2.64 +/- 0.11 99.975% * 98.8011% (1.00 5.20 112.10) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 10.83 +/- 0.89 0.023% * 0.2150% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 15.77 +/- 0.37 0.002% * 0.3664% (0.97 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 25.79 +/- 0.93 0.000% * 0.3722% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 25.76 +/- 0.49 0.000% * 0.1702% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 28.85 +/- 0.58 0.000% * 0.0751% (0.20 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 1 structures by 0.01 A, kept. Peak 1490 (2.54, 2.54, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 116 - HG2 GLN 116 (1.00) kept Peak 1491 (4.24, 4.24, 61.69 ppm): 1 diagonal assignment: * HA SER 117 - HA SER 117 (1.00) kept Peak 1492 (3.93, 4.24, 61.69 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.54, residual support = 16.1: * O T QB SER 117 - HA SER 117 2.43 +/- 0.10 99.388% * 94.5224% (1.00 1.54 16.06) = 99.996% kept HA ALA 120 - HA SER 117 6.01 +/- 0.08 0.444% * 0.5038% (0.41 0.02 5.07) = 0.002% HA LYS+ 121 - HA SER 117 7.15 +/- 0.30 0.163% * 1.0237% (0.84 0.02 0.02) = 0.002% HA PHE 60 - HA SER 117 12.98 +/- 0.28 0.004% * 0.7433% (0.61 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 17.10 +/- 0.44 0.001% * 0.9366% (0.76 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 23.41 +/- 0.37 0.000% * 1.0991% (0.90 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 25.56 +/- 0.31 0.000% * 0.7928% (0.65 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 22.68 +/- 0.57 0.000% * 0.1891% (0.15 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 24.84 +/- 0.52 0.000% * 0.1891% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.54, residual support = 16.1: * O T HA SER 117 - QB SER 117 2.43 +/- 0.10 99.930% * 96.1398% (1.00 1.54 16.06) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.48 +/- 0.21 0.058% * 0.0500% (0.04 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 14.62 +/- 0.33 0.002% * 0.7057% (0.57 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.68 +/- 0.32 0.002% * 0.4678% (0.38 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 14.91 +/- 0.40 0.002% * 0.2596% (0.21 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.80 +/- 0.43 0.002% * 0.1540% (0.12 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 14.44 +/- 0.38 0.002% * 0.1217% (0.10 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.61 +/- 0.49 0.000% * 0.1923% (0.15 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 26.39 +/- 0.53 0.000% * 0.9982% (0.80 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 21.73 +/- 0.60 0.000% * 0.1835% (0.15 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 25.56 +/- 0.31 0.000% * 0.3242% (0.26 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 17.53 +/- 0.40 0.001% * 0.0297% (0.02 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 20.49 +/- 0.58 0.000% * 0.0722% (0.06 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 24.84 +/- 0.52 0.000% * 0.1923% (0.15 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 25.58 +/- 0.44 0.000% * 0.1089% (0.09 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 256.0: * O T HB ILE 119 - HA ILE 119 3.01 +/- 0.02 99.943% * 97.6902% (0.87 6.48 256.04) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 12.38 +/- 0.31 0.021% * 0.1693% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 14.71 +/- 0.64 0.008% * 0.2785% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 14.73 +/- 0.39 0.007% * 0.2250% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.09 +/- 0.35 0.010% * 0.0967% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.18 +/- 0.67 0.004% * 0.1430% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 17.52 +/- 0.44 0.003% * 0.1430% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 20.15 +/- 0.39 0.001% * 0.3017% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 20.87 +/- 0.38 0.001% * 0.3478% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 20.93 +/- 0.47 0.001% * 0.3211% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 19.51 +/- 0.25 0.001% * 0.1969% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 30.40 +/- 0.58 0.000% * 0.0867% (0.25 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.8, residual support = 256.0: * O T QG2 ILE 119 - HA ILE 119 2.51 +/- 0.07 99.497% * 99.1712% (1.00 6.80 256.04) = 100.000% kept QD1 LEU 67 - HA ILE 119 6.38 +/- 0.95 0.465% * 0.0578% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 10.31 +/- 0.41 0.021% * 0.0511% (0.18 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.57 +/- 0.36 0.011% * 0.0811% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 14.29 +/- 0.60 0.003% * 0.2761% (0.95 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 14.92 +/- 0.39 0.002% * 0.2532% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 18.30 +/- 0.89 0.001% * 0.1095% (0.38 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 256.0: * O T HG12 ILE 119 - HA ILE 119 3.41 +/- 0.25 99.407% * 98.2070% (1.00 6.10 256.04) = 99.999% kept HB2 ASP- 105 - HA ILE 119 8.27 +/- 0.17 0.527% * 0.0995% (0.31 0.02 0.02) = 0.001% HB3 PHE 72 - HA ILE 119 13.46 +/- 0.38 0.028% * 0.2463% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 14.31 +/- 0.55 0.020% * 0.2085% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.50 +/- 1.08 0.009% * 0.1695% (0.53 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 19.48 +/- 0.73 0.003% * 0.2213% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 21.14 +/- 0.88 0.002% * 0.2692% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 20.55 +/- 0.80 0.002% * 0.2213% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 26.19 +/- 0.61 0.001% * 0.2580% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 23.62 +/- 0.71 0.001% * 0.0497% (0.15 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 25.89 +/- 2.33 0.001% * 0.0497% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 256.0: * O T HG13 ILE 119 - HA ILE 119 2.45 +/- 0.32 99.355% * 98.9474% (1.00 6.09 256.04) = 100.000% kept HG2 LYS+ 121 - HA ILE 119 7.41 +/- 0.06 0.193% * 0.1003% (0.31 0.02 1.24) = 0.000% QG1 VAL 107 - HA ILE 119 6.76 +/- 0.17 0.333% * 0.0501% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - HA ILE 119 8.18 +/- 0.22 0.101% * 0.0501% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 11.80 +/- 1.41 0.018% * 0.1710% (0.53 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 18.34 +/- 0.33 0.001% * 0.2232% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 22.65 +/- 0.52 0.000% * 0.3242% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 23.75 +/- 0.89 0.000% * 0.1336% (0.41 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.87, residual support = 256.0: * T QD1 ILE 119 - HA ILE 119 3.19 +/- 0.52 99.890% * 99.3484% (0.97 5.87 256.04) = 100.000% kept HB2 LEU 104 - HA ILE 119 10.98 +/- 0.52 0.079% * 0.2546% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 12.90 +/- 0.29 0.029% * 0.1985% (0.57 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 20.00 +/- 0.48 0.002% * 0.1985% (0.57 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 1 structures by 0.01 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 256.0: * O T HA ILE 119 - HB ILE 119 3.01 +/- 0.02 97.788% * 98.8538% (0.87 6.48 256.04) = 99.993% kept T HA THR 118 - HB ILE 119 5.67 +/- 0.06 2.206% * 0.2946% (0.84 0.02 35.75) = 0.007% HA2 GLY 109 - HB ILE 119 15.74 +/- 0.41 0.005% * 0.2217% (0.63 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 23.37 +/- 0.46 0.000% * 0.2738% (0.78 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 25.33 +/- 0.36 0.000% * 0.3026% (0.86 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 23.21 +/- 0.45 0.000% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.03, 2.03, 38.31 ppm): 1 diagonal assignment: * HB ILE 119 - HB ILE 119 (0.75) kept Peak 1505 (0.96, 2.03, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 256.0: * O T QG2 ILE 119 - HB ILE 119 2.12 +/- 0.01 99.974% * 99.1085% (0.87 6.31 256.04) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.88 +/- 0.90 0.021% * 0.0621% (0.17 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 15.89 +/- 0.67 0.001% * 0.2970% (0.82 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 13.09 +/- 0.35 0.002% * 0.0873% (0.24 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 12.68 +/- 0.42 0.002% * 0.0550% (0.15 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 17.30 +/- 0.39 0.000% * 0.2723% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 20.10 +/- 0.93 0.000% * 0.1178% (0.33 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.74, residual support = 256.0: * O T HG12 ILE 119 - HB ILE 119 2.26 +/- 0.06 99.983% * 98.0984% (0.87 5.74 256.04) = 100.000% kept HB2 ASP- 105 - HB ILE 119 9.91 +/- 0.27 0.015% * 0.1055% (0.27 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 15.95 +/- 0.41 0.001% * 0.2612% (0.66 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 16.23 +/- 0.54 0.001% * 0.2211% (0.56 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 18.99 +/- 1.09 0.000% * 0.1798% (0.46 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 20.41 +/- 0.79 0.000% * 0.2348% (0.60 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 21.72 +/- 0.97 0.000% * 0.2855% (0.72 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 22.86 +/- 0.79 0.000% * 0.2348% (0.60 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 28.86 +/- 0.62 0.000% * 0.2737% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 25.12 +/- 0.79 0.000% * 0.0527% (0.13 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 28.14 +/- 2.54 0.000% * 0.0527% (0.13 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.75, residual support = 256.0: * O T HG13 ILE 119 - HB ILE 119 2.91 +/- 0.08 99.254% * 98.8852% (0.87 5.75 256.04) = 99.999% kept T QG1 VAL 107 - HB ILE 119 7.53 +/- 0.24 0.345% * 0.0531% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB ILE 119 10.16 +/- 1.40 0.089% * 0.1811% (0.46 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.64 +/- 0.15 0.149% * 0.1062% (0.27 0.02 1.24) = 0.000% T QG2 VAL 107 - HB ILE 119 8.56 +/- 0.31 0.161% * 0.0531% (0.13 0.02 0.02) = 0.000% QB ALA 20 - HB ILE 119 20.04 +/- 0.38 0.001% * 0.2364% (0.60 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 25.34 +/- 0.51 0.000% * 0.3434% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 25.55 +/- 0.93 0.000% * 0.1415% (0.36 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.02, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 256.0: * O T QD1 ILE 119 - HB ILE 119 2.76 +/- 0.18 99.982% * 99.2973% (0.84 5.44 256.04) = 100.000% kept HB2 LEU 104 - HB ILE 119 13.40 +/- 0.54 0.008% * 0.2746% (0.63 0.02 0.02) = 0.000% T QG2 VAL 108 - HB ILE 119 13.22 +/- 0.34 0.009% * 0.2141% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 21.96 +/- 0.49 0.000% * 0.2141% (0.49 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.8, residual support = 256.0: * O T HA ILE 119 - QG2 ILE 119 2.51 +/- 0.07 99.486% * 98.9072% (1.00 6.80 256.04) = 99.999% kept HA THR 118 - QG2 ILE 119 6.07 +/- 0.06 0.510% * 0.2809% (0.97 0.02 35.75) = 0.001% HA2 GLY 109 - QG2 ILE 119 14.43 +/- 0.22 0.003% * 0.2114% (0.73 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 20.21 +/- 0.26 0.000% * 0.2611% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 21.74 +/- 0.14 0.000% * 0.2885% (0.99 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 19.44 +/- 0.27 0.000% * 0.0510% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.03, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 256.0: * O T HB ILE 119 - QG2 ILE 119 2.12 +/- 0.01 99.987% * 97.6324% (0.87 6.31 256.04) = 100.000% kept HB2 LYS+ 111 - QG2 ILE 119 11.28 +/- 0.23 0.004% * 0.1735% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 119 12.71 +/- 0.65 0.002% * 0.2855% (0.80 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.97 +/- 0.39 0.001% * 0.2306% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 13.07 +/- 0.26 0.002% * 0.0991% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 14.35 +/- 0.55 0.001% * 0.1466% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 15.30 +/- 0.42 0.001% * 0.1466% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 16.20 +/- 0.31 0.001% * 0.2018% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 18.71 +/- 0.36 0.000% * 0.3093% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 19.19 +/- 0.35 0.000% * 0.3565% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 19.65 +/- 0.43 0.000% * 0.3291% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 27.25 +/- 0.48 0.000% * 0.0889% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1511 (0.96, 0.96, 17.56 ppm): 1 diagonal assignment: * QG2 ILE 119 - QG2 ILE 119 (1.00) kept Peak 1512 (2.26, 0.96, 17.56 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 256.0: * O T HG12 ILE 119 - QG2 ILE 119 3.11 +/- 0.05 99.804% * 98.1931% (1.00 6.05 256.04) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 9.33 +/- 0.16 0.140% * 0.1002% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 12.75 +/- 0.33 0.021% * 0.2482% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 13.53 +/- 0.41 0.015% * 0.2101% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 14.71 +/- 0.89 0.010% * 0.1708% (0.53 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 17.90 +/- 0.54 0.003% * 0.2231% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 17.95 +/- 0.57 0.003% * 0.2231% (0.69 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 19.26 +/- 0.77 0.002% * 0.2712% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 23.68 +/- 0.55 0.001% * 0.2600% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 21.15 +/- 0.59 0.001% * 0.0501% (0.15 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 22.12 +/- 2.19 0.001% * 0.0501% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 256.0: * O T HG13 ILE 119 - QG2 ILE 119 2.76 +/- 0.21 99.256% * 98.9411% (1.00 6.05 256.04) = 99.999% kept HG2 LYS+ 121 - QG2 ILE 119 7.85 +/- 0.10 0.196% * 0.1009% (0.31 0.02 1.24) = 0.000% HD3 LYS+ 112 - QG2 ILE 119 9.42 +/- 1.30 0.110% * 0.1720% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 ILE 119 7.39 +/- 0.15 0.288% * 0.0504% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 ILE 119 8.27 +/- 0.18 0.147% * 0.0504% (0.15 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 16.26 +/- 0.27 0.003% * 0.2245% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 21.14 +/- 0.47 0.001% * 0.3262% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 21.49 +/- 0.75 0.000% * 0.1344% (0.41 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 256.0: * T QD1 ILE 119 - QG2 ILE 119 1.81 +/- 0.24 99.996% * 99.3341% (0.97 5.75 256.04) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 11.55 +/- 0.42 0.002% * 0.2602% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 12.33 +/- 0.25 0.001% * 0.2029% (0.57 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 18.59 +/- 0.45 0.000% * 0.2029% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.01 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 256.0: * O T HA ILE 119 - HG12 ILE 119 3.41 +/- 0.25 96.132% * 98.7831% (1.00 6.10 256.04) = 99.987% kept T HA THR 118 - HG12 ILE 119 5.90 +/- 0.07 3.841% * 0.3128% (0.97 0.02 35.75) = 0.013% HA2 GLY 109 - HG12 ILE 119 13.82 +/- 0.33 0.023% * 0.2354% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 21.67 +/- 0.53 0.002% * 0.2907% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 23.13 +/- 0.29 0.001% * 0.3213% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 21.40 +/- 0.61 0.002% * 0.0568% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.74, residual support = 256.0: * O T HB ILE 119 - HG12 ILE 119 2.26 +/- 0.06 99.978% * 97.4022% (0.87 5.74 256.04) = 100.000% kept HB2 LYS+ 111 - HG12 ILE 119 9.98 +/- 0.29 0.014% * 0.1904% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 13.35 +/- 0.47 0.002% * 0.2531% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.88 +/- 0.49 0.003% * 0.1088% (0.28 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 17.08 +/- 0.73 0.001% * 0.3132% (0.80 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG12 ILE 119 16.94 +/- 0.29 0.001% * 0.2215% (0.57 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 18.24 +/- 0.78 0.000% * 0.1608% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 18.55 +/- 0.64 0.000% * 0.1608% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 22.24 +/- 0.62 0.000% * 0.3912% (1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 21.81 +/- 0.60 0.000% * 0.3393% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 23.64 +/- 0.55 0.000% * 0.3611% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 31.32 +/- 0.75 0.000% * 0.0975% (0.25 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 256.0: * O T QG2 ILE 119 - HG12 ILE 119 3.11 +/- 0.05 99.660% * 99.0696% (1.00 6.05 256.04) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 8.59 +/- 0.94 0.276% * 0.0648% (0.20 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 15.29 +/- 0.75 0.008% * 0.3099% (0.95 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 12.68 +/- 0.39 0.023% * 0.0911% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 12.35 +/- 0.46 0.027% * 0.0574% (0.18 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 16.67 +/- 0.54 0.004% * 0.2842% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 18.25 +/- 1.05 0.003% * 0.1230% (0.38 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1518 (2.26, 2.26, 30.83 ppm): 1 diagonal assignment: * HG12 ILE 119 - HG12 ILE 119 (1.00) kept Peak 1519 (1.12, 2.26, 30.83 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.5, residual support = 256.0: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.913% * 98.8350% (1.00 5.50 256.04) = 100.000% kept HD3 LYS+ 112 - HG12 ILE 119 8.54 +/- 1.49 0.017% * 0.1892% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HG12 ILE 119 6.42 +/- 0.25 0.043% * 0.0555% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 7.10 +/- 0.27 0.023% * 0.0555% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.67 +/- 0.15 0.004% * 0.1110% (0.31 0.02 1.24) = 0.000% QB ALA 20 - HG12 ILE 119 18.62 +/- 0.55 0.000% * 0.2471% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 24.39 +/- 0.58 0.000% * 0.3589% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 24.19 +/- 0.96 0.000% * 0.1479% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.02, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.29, residual support = 256.0: * O T QD1 ILE 119 - HG12 ILE 119 2.15 +/- 0.01 99.995% * 99.2775% (0.97 5.29 256.04) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 12.06 +/- 0.31 0.003% * 0.2201% (0.57 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 13.32 +/- 0.67 0.002% * 0.2823% (0.73 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 20.21 +/- 0.59 0.000% * 0.2201% (0.57 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 256.0: * O T HA ILE 119 - HG13 ILE 119 2.45 +/- 0.32 99.417% * 98.7821% (1.00 6.09 256.04) = 99.998% kept T HA THR 118 - HG13 ILE 119 5.86 +/- 0.57 0.579% * 0.3131% (0.97 0.02 35.75) = 0.002% HA2 GLY 109 - HG13 ILE 119 14.20 +/- 0.48 0.003% * 0.2356% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 21.17 +/- 0.38 0.000% * 0.2909% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 23.23 +/- 0.21 0.000% * 0.3215% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 20.54 +/- 0.31 0.000% * 0.0568% (0.18 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.75, residual support = 256.0: * O T HB ILE 119 - HG13 ILE 119 2.91 +/- 0.08 99.922% * 97.4047% (0.87 5.75 256.04) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 10.90 +/- 0.48 0.038% * 0.1902% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.82 +/- 0.71 0.009% * 0.2528% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.59 +/- 0.39 0.016% * 0.1087% (0.28 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 15.53 +/- 0.67 0.005% * 0.3129% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 17.24 +/- 0.28 0.002% * 0.2213% (0.57 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 16.83 +/- 0.73 0.003% * 0.1607% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 17.19 +/- 0.54 0.002% * 0.1607% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 20.96 +/- 0.41 0.001% * 0.3908% (1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 20.50 +/- 0.44 0.001% * 0.3390% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 22.58 +/- 0.40 0.000% * 0.3608% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 30.24 +/- 0.53 0.000% * 0.0975% (0.25 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1523 (0.96, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 256.0: * O T QG2 ILE 119 - HG13 ILE 119 2.76 +/- 0.21 99.590% * 99.0705% (1.00 6.05 256.04) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 7.32 +/- 0.87 0.362% * 0.0648% (0.20 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 14.84 +/- 0.61 0.005% * 0.3096% (0.95 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 12.28 +/- 0.51 0.015% * 0.0910% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 11.33 +/- 0.42 0.023% * 0.0573% (0.18 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 15.41 +/- 0.49 0.004% * 0.2839% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 17.32 +/- 0.83 0.002% * 0.1228% (0.38 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.5, residual support = 256.0: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.993% * 98.0153% (1.00 5.50 256.04) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 9.08 +/- 0.54 0.005% * 0.1101% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 13.29 +/- 0.46 0.001% * 0.2726% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 13.51 +/- 0.59 0.000% * 0.2307% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 17.16 +/- 1.08 0.000% * 0.1877% (0.53 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 18.26 +/- 0.70 0.000% * 0.2450% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 20.26 +/- 0.98 0.000% * 0.2979% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 20.79 +/- 0.90 0.000% * 0.2450% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 26.35 +/- 0.60 0.000% * 0.2856% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 22.47 +/- 0.60 0.000% * 0.0550% (0.15 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 26.39 +/- 2.57 0.000% * 0.0550% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.3, residual support = 256.0: * O T QD1 ILE 119 - HG13 ILE 119 2.15 +/- 0.01 99.994% * 99.2782% (0.97 5.30 256.04) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 12.45 +/- 0.47 0.003% * 0.2820% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 12.32 +/- 0.55 0.003% * 0.2199% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 19.42 +/- 0.64 0.000% * 0.2199% (0.57 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.87, residual support = 256.0: * T HA ILE 119 - QD1 ILE 119 3.19 +/- 0.52 98.413% * 98.7374% (0.97 5.87 256.04) = 99.995% kept HA THR 118 - QD1 ILE 119 6.42 +/- 0.62 1.543% * 0.3246% (0.93 0.02 35.75) = 0.005% HA2 GLY 109 - QD1 ILE 119 12.43 +/- 0.33 0.034% * 0.2442% (0.70 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 18.67 +/- 0.69 0.003% * 0.3016% (0.87 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 19.33 +/- 0.18 0.003% * 0.3333% (0.96 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 17.76 +/- 0.62 0.004% * 0.0589% (0.17 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1528 (2.03, 1.02, 16.06 ppm): 12 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 256.0: * O T HB ILE 119 - QD1 ILE 119 2.76 +/- 0.18 99.862% * 97.2637% (0.84 5.44 256.04) = 100.000% kept HB2 LYS+ 111 - QD1 ILE 119 9.64 +/- 0.22 0.060% * 0.2006% (0.47 0.02 0.02) = 0.000% T HB VAL 108 - QD1 ILE 119 12.54 +/- 0.64 0.014% * 0.2666% (0.62 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 13.01 +/- 0.69 0.011% * 0.3299% (0.77 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.91 +/- 0.36 0.030% * 0.1146% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 13.79 +/- 0.41 0.007% * 0.2333% (0.55 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 14.30 +/- 0.63 0.006% * 0.1694% (0.40 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 14.30 +/- 0.45 0.006% * 0.1694% (0.40 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 18.21 +/- 0.72 0.001% * 0.4120% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 17.96 +/- 0.75 0.002% * 0.3574% (0.84 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 20.21 +/- 1.01 0.001% * 0.3804% (0.89 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 25.99 +/- 0.85 0.000% * 0.1027% (0.24 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 256.0: * T QG2 ILE 119 - QD1 ILE 119 1.81 +/- 0.24 99.783% * 99.0211% (0.97 5.75 256.04) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.82 +/- 0.89 0.200% * 0.0682% (0.19 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 13.65 +/- 1.05 0.002% * 0.3261% (0.91 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 10.53 +/- 0.78 0.009% * 0.0604% (0.17 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.55 +/- 0.72 0.004% * 0.0958% (0.27 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 13.32 +/- 0.52 0.001% * 0.2990% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 14.73 +/- 0.80 0.001% * 0.1294% (0.36 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.01 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.29, residual support = 256.0: * O T HG12 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.965% * 97.9405% (0.97 5.29 256.04) = 100.000% kept HB2 ASP- 105 - QD1 ILE 119 9.17 +/- 0.83 0.024% * 0.1142% (0.30 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 11.66 +/- 0.59 0.004% * 0.2829% (0.74 0.02 0.02) = 0.000% HB2 ASP- 44 - QD1 ILE 119 11.85 +/- 0.48 0.004% * 0.2394% (0.62 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 14.65 +/- 1.06 0.001% * 0.1947% (0.51 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 15.90 +/- 0.65 0.001% * 0.2542% (0.66 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 17.71 +/- 0.90 0.000% * 0.3092% (0.81 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 17.48 +/- 0.66 0.000% * 0.2542% (0.66 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 22.75 +/- 0.88 0.000% * 0.2964% (0.77 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 19.16 +/- 0.81 0.000% * 0.0571% (0.15 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 22.14 +/- 2.28 0.000% * 0.0571% (0.15 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1531 (1.12, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.3, residual support = 256.0: * O T HG13 ILE 119 - QD1 ILE 119 2.15 +/- 0.01 99.539% * 98.7919% (0.97 5.30 256.04) = 100.000% kept HD3 LYS+ 112 - QD1 ILE 119 7.38 +/- 1.31 0.144% * 0.1962% (0.51 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 ILE 119 6.45 +/- 0.59 0.194% * 0.0575% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 6.90 +/- 0.42 0.103% * 0.0575% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.19 +/- 0.58 0.019% * 0.1151% (0.30 0.02 1.24) = 0.000% QB ALA 20 - QD1 ILE 119 14.94 +/- 0.41 0.001% * 0.2562% (0.66 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 20.57 +/- 0.92 0.000% * 0.3721% (0.96 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 20.30 +/- 0.91 0.000% * 0.1533% (0.40 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.3, residual support = 12.2: * O T QB ALA 120 - HA ALA 120 2.11 +/- 0.00 99.909% * 96.1254% (0.95 2.30 12.24) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 7.20 +/- 0.44 0.070% * 0.1365% (0.15 0.02 2.25) = 0.000% HG LEU 115 - HA ALA 120 10.28 +/- 0.28 0.008% * 0.8367% (0.95 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.52 +/- 0.33 0.007% * 0.3636% (0.41 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 11.37 +/- 1.24 0.005% * 0.4654% (0.53 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 15.60 +/- 0.63 0.001% * 0.8826% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 14.89 +/- 0.63 0.001% * 0.3636% (0.41 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 15.92 +/- 1.01 0.001% * 0.1750% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 22.00 +/- 0.43 0.000% * 0.4305% (0.49 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 24.31 +/- 0.40 0.000% * 0.2206% (0.25 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.3, residual support = 12.2: * O T HA ALA 120 - QB ALA 120 2.11 +/- 0.00 96.492% * 94.8378% (0.95 2.30 12.24) = 99.978% kept HA LYS+ 121 - QB ALA 120 3.83 +/- 0.04 2.715% * 0.6309% (0.72 0.02 2.25) = 0.019% QB SER 117 - QB ALA 120 4.72 +/- 0.15 0.791% * 0.3394% (0.39 0.02 5.07) = 0.003% HA LYS+ 65 - QB ALA 120 14.69 +/- 0.44 0.001% * 0.6309% (0.72 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 16.54 +/- 0.41 0.000% * 0.6895% (0.79 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 17.82 +/- 0.52 0.000% * 0.6895% (0.79 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 22.64 +/- 0.48 0.000% * 0.6895% (0.79 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 22.00 +/- 0.21 0.000% * 0.5671% (0.65 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 23.31 +/- 0.22 0.000% * 0.7621% (0.87 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 20.55 +/- 0.45 0.000% * 0.1634% (0.19 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 8.08, residual support = 309.7: * O T HB2 LYS+ 121 - HA LYS+ 121 2.87 +/- 0.09 62.591% * 95.2748% (1.00 8.24 315.92) = 98.019% kept T QD LYS+ 65 - HA LYS+ 65 3.21 +/- 0.38 35.019% * 3.4369% (0.06 4.75 160.82) = 1.978% T HB2 LEU 123 - HA LYS+ 121 4.97 +/- 0.22 2.352% * 0.0713% (0.31 0.02 2.34) = 0.003% T QD LYS+ 102 - HA LYS+ 121 14.73 +/- 1.13 0.004% * 0.1216% (0.53 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.75 +/- 0.59 0.002% * 0.2307% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 19.06 +/- 0.69 0.001% * 0.2073% (0.90 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 17.09 +/- 0.18 0.001% * 0.0713% (0.31 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.22 +/- 0.18 0.017% * 0.0045% (0.02 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 17.82 +/- 0.66 0.001% * 0.0643% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 21.32 +/- 0.45 0.000% * 0.1402% (0.61 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.14 +/- 0.63 0.003% * 0.0145% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.39 +/- 0.37 0.000% * 0.0789% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 14.89 +/- 0.57 0.003% * 0.0088% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 26.38 +/- 0.67 0.000% * 0.2266% (0.98 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 15.72 +/- 0.57 0.002% * 0.0045% (0.02 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 20.15 +/- 0.65 0.001% * 0.0130% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 17.32 +/- 0.32 0.001% * 0.0049% (0.02 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.72 +/- 0.66 0.000% * 0.0142% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.57 +/- 1.02 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.02 +/- 0.41 0.000% * 0.0040% (0.02 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1539 (1.15, 3.94, 58.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.9: * O T HG2 LYS+ 121 - HA LYS+ 121 2.08 +/- 0.13 99.963% * 99.1745% (1.00 7.29 315.92) = 100.000% kept HG13 ILE 119 - HA LYS+ 121 8.43 +/- 0.31 0.024% * 0.0839% (0.31 0.02 1.24) = 0.000% QG2 VAL 107 - HA LYS+ 121 10.74 +/- 0.32 0.006% * 0.2510% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 14.41 +/- 0.77 0.001% * 0.1324% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.49 +/- 0.24 0.002% * 0.0137% (0.05 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.83 +/- 0.38 0.000% * 0.2178% (0.80 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 14.45 +/- 0.24 0.001% * 0.0158% (0.06 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 12.33 +/- 0.56 0.002% * 0.0053% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 17.39 +/- 0.42 0.000% * 0.0171% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 22.83 +/- 0.70 0.000% * 0.0756% (0.28 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 20.18 +/- 0.58 0.000% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 20.67 +/- 0.51 0.000% * 0.0047% (0.02 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.71, residual support = 315.9: * O T HG3 LYS+ 121 - HA LYS+ 121 3.20 +/- 0.28 98.820% * 99.4594% (1.00 6.71 315.92) = 99.998% kept QD2 LEU 123 - HA LYS+ 121 7.00 +/- 0.06 0.988% * 0.1443% (0.49 0.02 2.34) = 0.001% QD1 ILE 56 - HA LYS+ 121 12.22 +/- 0.20 0.035% * 0.1798% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 121 16.23 +/- 0.52 0.007% * 0.1011% (0.34 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.67 +/- 0.35 0.080% * 0.0063% (0.02 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 12.54 +/- 0.29 0.030% * 0.0113% (0.04 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 12.46 +/- 0.67 0.032% * 0.0091% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 16.68 +/- 0.45 0.005% * 0.0186% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 22.78 +/- 0.93 0.001% * 0.0660% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.28 +/- 0.64 0.002% * 0.0041% (0.01 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.622, support = 7.57, residual support = 307.1: O T HB3 LYS+ 121 - HA LYS+ 121 2.83 +/- 0.10 56.344% * 25.0829% (0.31 8.30 315.92) = 50.619% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.53 +/- 0.51 18.373% * 70.7788% (1.00 7.23 315.92) = 46.577% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.35 +/- 0.41 24.353% * 3.2133% (0.06 5.27 160.82) = 2.803% T QD LYS+ 66 - HA LYS+ 65 5.95 +/- 0.42 0.848% * 0.0098% (0.05 0.02 26.45) = 0.000% T QD LYS+ 66 - HA LYS+ 121 10.79 +/- 0.87 0.022% * 0.1568% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.67 +/- 0.72 0.021% * 0.0604% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.57 +/- 0.78 0.008% * 0.0343% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.46 +/- 0.81 0.001% * 0.1941% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 15.36 +/- 0.45 0.002% * 0.0436% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.69 +/- 0.32 0.007% * 0.0094% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.27 +/- 0.46 0.000% * 0.1497% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.93 +/- 0.43 0.000% * 0.1890% (0.97 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.44 +/- 0.32 0.002% * 0.0119% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.53 +/- 1.17 0.002% * 0.0123% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.83 +/- 1.04 0.008% * 0.0022% (0.01 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.15 +/- 0.75 0.003% * 0.0038% (0.02 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 22.11 +/- 0.40 0.000% * 0.0388% (0.20 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 14.94 +/- 0.53 0.003% * 0.0024% (0.01 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.11 +/- 0.52 0.001% * 0.0038% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.62 +/- 0.54 0.000% * 0.0027% (0.01 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.73, residual support = 315.9: * QE LYS+ 121 - HA LYS+ 121 3.43 +/- 0.60 94.588% * 99.3152% (1.00 6.73 315.92) = 99.986% kept HB3 HIS 122 - HA LYS+ 121 5.90 +/- 0.08 5.242% * 0.2465% (0.84 0.02 48.49) = 0.014% HB3 HIS 122 - HA LYS+ 65 10.90 +/- 0.51 0.146% * 0.0155% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 24.54 +/- 0.51 0.001% * 0.2027% (0.69 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 16.48 +/- 0.90 0.011% * 0.0185% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 16.84 +/- 0.48 0.010% * 0.0127% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 28.11 +/- 0.78 0.000% * 0.1323% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.95 +/- 0.74 0.000% * 0.0455% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.74 +/- 0.48 0.001% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.65 +/- 0.71 0.001% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 8.24, residual support = 315.9: * O T HA LYS+ 121 - HB2 LYS+ 121 2.87 +/- 0.09 97.464% * 98.5724% (1.00 8.24 315.92) = 99.995% kept HA ALA 120 - HB2 LYS+ 121 5.79 +/- 0.29 1.455% * 0.1828% (0.76 0.02 2.25) = 0.003% QB SER 117 - HB2 LYS+ 121 6.35 +/- 0.84 1.041% * 0.1998% (0.84 0.02 0.02) = 0.002% HA PHE 60 - HB2 LYS+ 121 11.14 +/- 0.42 0.030% * 0.0665% (0.28 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 16.12 +/- 0.52 0.003% * 0.2371% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LYS+ 121 15.14 +/- 0.63 0.005% * 0.0816% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 18.24 +/- 0.86 0.002% * 0.0983% (0.41 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 24.95 +/- 0.41 0.000% * 0.2371% (0.99 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 25.18 +/- 0.40 0.000% * 0.2262% (0.95 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 23.20 +/- 0.52 0.000% * 0.0983% (0.41 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1544 (1.66, 1.66, 32.89 ppm): 1 diagonal assignment: * HB2 LYS+ 121 - HB2 LYS+ 121 (1.00) kept Peak 1545 (1.15, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.69, residual support = 315.9: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.90 +/- 0.16 99.186% * 99.2779% (1.00 7.69 315.92) = 99.999% kept HG13 ILE 119 - HB2 LYS+ 121 6.83 +/- 0.55 0.644% * 0.0797% (0.31 0.02 1.24) = 0.001% QG2 VAL 107 - HB2 LYS+ 121 8.65 +/- 0.44 0.150% * 0.2383% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 12.53 +/- 0.79 0.018% * 0.1257% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.88 +/- 0.56 0.001% * 0.2067% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 20.99 +/- 0.88 0.001% * 0.0718% (0.28 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.12, residual support = 315.9: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.78 +/- 0.19 99.764% * 99.5368% (1.00 7.12 315.92) = 100.000% kept T QD2 LEU 123 - HB2 LYS+ 121 8.04 +/- 0.10 0.185% * 0.1361% (0.49 0.02 2.34) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 10.29 +/- 0.36 0.045% * 0.1695% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 14.49 +/- 0.73 0.005% * 0.0953% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 20.72 +/- 1.04 0.001% * 0.0622% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1547 (1.50, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.6, support = 8.38, residual support = 315.9: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 79.224% * 26.2376% (0.31 8.92 315.92) = 57.852% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.27 +/- 0.34 20.768% * 72.9188% (1.00 7.65 315.92) = 42.148% kept T QD LYS+ 66 - HB2 LYS+ 121 10.43 +/- 0.91 0.002% * 0.1526% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 9.58 +/- 1.05 0.004% * 0.0588% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 11.49 +/- 1.21 0.001% * 0.0334% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.04 +/- 0.77 0.000% * 0.1889% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 13.18 +/- 0.64 0.000% * 0.0424% (0.22 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.84 +/- 0.68 0.000% * 0.1457% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 21.08 +/- 0.67 0.000% * 0.1840% (0.97 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 19.52 +/- 0.55 0.000% * 0.0377% (0.20 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.984, support = 7.08, residual support = 290.5: * QE LYS+ 121 - HB2 LYS+ 121 3.74 +/- 0.25 87.265% * 58.0432% (1.00 7.17 315.92) = 90.503% kept HB3 HIS 122 - HB2 LYS+ 121 5.42 +/- 0.61 12.732% * 41.7481% (0.84 6.18 48.49) = 9.497% kept HG2 GLN 30 - HB2 LYS+ 121 22.48 +/- 0.81 0.002% * 0.1112% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 26.11 +/- 0.97 0.001% * 0.0726% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 27.25 +/- 0.80 0.001% * 0.0250% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1549 (3.94, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.9: * O T HA LYS+ 121 - HG2 LYS+ 121 2.08 +/- 0.13 99.831% * 98.3896% (1.00 7.29 315.92) = 100.000% kept HA ALA 120 - HG2 LYS+ 121 6.68 +/- 0.08 0.093% * 0.2062% (0.76 0.02 2.25) = 0.000% QB SER 117 - HG2 LYS+ 121 7.05 +/- 0.54 0.073% * 0.2253% (0.84 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.83 +/- 0.39 0.001% * 0.0750% (0.28 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 17.82 +/- 0.55 0.000% * 0.2674% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 17.39 +/- 0.42 0.000% * 0.0920% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 20.21 +/- 0.53 0.000% * 0.1109% (0.41 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 27.12 +/- 0.41 0.000% * 0.2552% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 27.34 +/- 0.35 0.000% * 0.2674% (0.99 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 24.16 +/- 0.61 0.000% * 0.1109% (0.41 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1550 (1.66, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.69, residual support = 315.9: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.90 +/- 0.16 99.444% * 98.6548% (1.00 7.69 315.92) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.00 +/- 0.25 0.530% * 0.0792% (0.31 0.02 2.34) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.08 +/- 1.17 0.015% * 0.1350% (0.53 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 17.81 +/- 0.54 0.002% * 0.2560% (1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 18.26 +/- 0.79 0.002% * 0.2301% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 17.23 +/- 0.78 0.003% * 0.0713% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 17.55 +/- 0.22 0.002% * 0.0792% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 20.96 +/- 0.53 0.001% * 0.1556% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 20.20 +/- 0.43 0.001% * 0.0875% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 25.27 +/- 0.73 0.000% * 0.2514% (0.98 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1551 (1.15, 1.15, 24.39 ppm): 1 diagonal assignment: * HG2 LYS+ 121 - HG2 LYS+ 121 (1.00) kept Peak 1552 (0.80, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 315.9: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.992% * 99.4778% (1.00 6.31 315.92) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.70 +/- 0.13 0.007% * 0.1534% (0.49 0.02 2.34) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.35 +/- 0.27 0.001% * 0.1911% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.88 +/- 0.62 0.000% * 0.1075% (0.34 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 21.82 +/- 1.01 0.000% * 0.0702% (0.22 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.50, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.824, support = 6.97, residual support = 315.9: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.77 +/- 0.14 51.148% * 72.9077% (1.00 6.69 315.92) = 74.524% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.79 +/- 0.18 48.788% * 26.1284% (0.31 7.77 315.92) = 25.475% kept HG LEU 104 - HG2 LYS+ 121 9.37 +/- 0.87 0.044% * 0.0672% (0.31 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 LYS+ 121 12.15 +/- 0.94 0.008% * 0.1744% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 12.15 +/- 0.98 0.008% * 0.0381% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 18.51 +/- 0.71 0.001% * 0.2159% (0.99 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 14.82 +/- 0.54 0.002% * 0.0485% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 21.08 +/- 0.54 0.000% * 0.1664% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 22.54 +/- 0.50 0.000% * 0.2102% (0.97 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 21.87 +/- 0.47 0.000% * 0.0431% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 315.9: * O QE LYS+ 121 - HG2 LYS+ 121 2.16 +/- 0.21 99.914% * 99.3314% (1.00 6.31 315.92) = 100.000% kept HB3 HIS 122 - HG2 LYS+ 121 7.34 +/- 0.35 0.086% * 0.2628% (0.84 0.02 48.49) = 0.000% HG2 GLN 30 - HG2 LYS+ 121 24.02 +/- 0.62 0.000% * 0.2161% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 27.10 +/- 0.89 0.000% * 0.1411% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.32 +/- 0.79 0.000% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1555 (3.94, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.71, residual support = 315.9: * O T HA LYS+ 121 - HG3 LYS+ 121 3.20 +/- 0.28 97.769% * 97.5732% (1.00 6.71 315.92) = 99.995% kept QB SER 117 - HG3 LYS+ 121 7.27 +/- 0.82 1.199% * 0.2429% (0.84 0.02 0.02) = 0.003% HA ALA 120 - HG3 LYS+ 121 7.57 +/- 0.14 0.592% * 0.2222% (0.76 0.02 2.25) = 0.001% HA2 GLY 16 - QD2 LEU 73 9.79 +/- 0.43 0.134% * 0.0408% (0.14 0.02 0.02) = 0.000% HB THR 94 - QD2 LEU 73 11.75 +/- 0.56 0.046% * 0.0983% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - QD2 LEU 73 10.67 +/- 0.35 0.079% * 0.0338% (0.12 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 10.36 +/- 0.30 0.092% * 0.0276% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 12.94 +/- 0.46 0.026% * 0.0809% (0.28 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.57 +/- 0.94 0.007% * 0.2882% (0.99 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.79 +/- 0.32 0.011% * 0.0938% (0.32 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.86 +/- 0.48 0.016% * 0.0408% (0.14 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 16.23 +/- 0.52 0.007% * 0.0992% (0.34 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 16.18 +/- 0.46 0.007% * 0.0828% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 16.68 +/- 0.45 0.005% * 0.0992% (0.34 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 17.84 +/- 0.43 0.004% * 0.0758% (0.26 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 19.36 +/- 0.57 0.002% * 0.1195% (0.41 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 18.93 +/- 0.38 0.003% * 0.0983% (0.34 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 26.02 +/- 0.74 0.000% * 0.2751% (0.95 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 22.92 +/- 0.90 0.001% * 0.1195% (0.41 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 26.47 +/- 0.70 0.000% * 0.2882% (0.99 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1556 (1.66, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 7.12, residual support = 315.9: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.78 +/- 0.19 99.313% * 97.9715% (1.00 7.12 315.92) = 99.999% kept HD2 LYS+ 74 - QD2 LEU 73 7.44 +/- 0.35 0.330% * 0.0569% (0.21 0.02 46.15) = 0.000% T HB2 LEU 123 - HG3 LYS+ 121 8.02 +/- 0.39 0.204% * 0.0849% (0.31 0.02 2.34) = 0.000% HB VAL 83 - QD2 LEU 73 10.41 +/- 0.59 0.044% * 0.0920% (0.33 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.26 +/- 1.05 0.018% * 0.1447% (0.53 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 11.61 +/- 0.53 0.021% * 0.0936% (0.34 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 11.66 +/- 0.35 0.020% * 0.0841% (0.31 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.30 +/- 0.53 0.002% * 0.2745% (1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 14.49 +/- 0.73 0.005% * 0.0938% (0.34 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 17.36 +/- 0.87 0.002% * 0.2467% (0.90 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 12.27 +/- 0.35 0.015% * 0.0290% (0.11 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.76 +/- 0.77 0.008% * 0.0494% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.34 +/- 0.45 0.009% * 0.0320% (0.12 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.96 +/- 0.32 0.002% * 0.0849% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 16.82 +/- 1.20 0.002% * 0.0765% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 19.61 +/- 0.64 0.001% * 0.1669% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.20 +/- 0.74 0.001% * 0.0938% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 23.75 +/- 0.89 0.000% * 0.2697% (0.98 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 18.31 +/- 0.48 0.001% * 0.0290% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.59 +/- 0.75 0.001% * 0.0261% (0.09 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1557 (1.15, 0.80, 24.39 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 315.9: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.927% * 98.7203% (1.00 6.31 315.92) = 100.000% kept QB ALA 20 - QD2 LEU 73 6.71 +/- 0.24 0.032% * 0.0854% (0.27 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 9.50 +/- 0.67 0.004% * 0.2887% (0.92 0.02 0.02) = 0.000% T HB3 LEU 31 - QD2 LEU 73 6.97 +/- 0.23 0.026% * 0.0296% (0.09 0.02 3.27) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.16 +/- 0.52 0.005% * 0.0965% (0.31 0.02 1.24) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 11.36 +/- 1.00 0.002% * 0.1522% (0.49 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 11.26 +/- 0.47 0.002% * 0.0984% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.79 +/- 0.58 0.002% * 0.0519% (0.17 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.88 +/- 0.62 0.000% * 0.1066% (0.34 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 14.64 +/- 0.46 0.000% * 0.0329% (0.11 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 20.67 +/- 0.49 0.000% * 0.2504% (0.80 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 20.26 +/- 0.83 0.000% * 0.0869% (0.28 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1558 (0.80, 0.80, 24.39 ppm): 2 diagonal assignments: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept QD2 LEU 73 - QD2 LEU 73 (0.12) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.61, support = 6.71, residual support = 315.9: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.37 +/- 0.17 77.582% * 25.6835% (0.31 7.10 315.92) = 56.359% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.95 +/- 0.07 21.187% * 72.8210% (1.00 6.21 315.92) = 43.639% kept QG2 THR 26 - QD2 LEU 73 5.51 +/- 0.39 0.562% * 0.0771% (0.33 0.02 0.02) = 0.001% HB2 LYS+ 74 - QD2 LEU 73 5.62 +/- 0.17 0.451% * 0.0611% (0.26 0.02 46.15) = 0.001% HG LEU 104 - HG3 LYS+ 121 8.09 +/- 0.78 0.078% * 0.0723% (0.31 0.02 0.02) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 12.03 +/- 0.95 0.005% * 0.1877% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 7.97 +/- 0.60 0.060% * 0.0140% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 8.53 +/- 0.28 0.038% * 0.0158% (0.07 0.02 46.15) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 11.86 +/- 0.79 0.006% * 0.0792% (0.34 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 10.97 +/- 0.94 0.010% * 0.0410% (0.18 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 10.63 +/- 0.46 0.010% * 0.0247% (0.11 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.73 +/- 0.62 0.003% * 0.0640% (0.27 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 14.88 +/- 1.10 0.001% * 0.0799% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 17.87 +/- 0.60 0.000% * 0.2323% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 14.23 +/- 1.00 0.002% * 0.0522% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 19.74 +/- 0.63 0.000% * 0.1791% (0.76 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.41 +/- 0.70 0.002% * 0.0247% (0.11 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.31 +/- 0.53 0.000% * 0.2262% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.77 +/- 0.69 0.001% * 0.0178% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 20.57 +/- 0.63 0.000% * 0.0464% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1560 (2.75, 0.80, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 315.9: * O QE LYS+ 121 - HG3 LYS+ 121 2.88 +/- 0.28 87.235% * 98.9477% (1.00 6.00 315.92) = 99.988% kept HG2 GLN 30 - QD2 LEU 73 4.14 +/- 0.51 12.277% * 0.0773% (0.23 0.02 5.19) = 0.011% HB3 HIS 122 - HG3 LYS+ 121 7.28 +/- 0.41 0.375% * 0.2755% (0.84 0.02 48.49) = 0.001% HB3 ASN 28 - QD2 LEU 73 9.15 +/- 0.30 0.093% * 0.0504% (0.15 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 14.33 +/- 0.86 0.007% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - QD2 LEU 73 13.94 +/- 0.71 0.008% * 0.0939% (0.28 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 22.54 +/- 0.64 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.86 +/- 0.43 0.005% * 0.0174% (0.05 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 25.57 +/- 0.91 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.00 +/- 1.01 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1561 (3.94, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 7.23, residual support = 315.8: * T HA LYS+ 121 - HD2 LYS+ 121 3.53 +/- 0.51 83.135% * 97.8548% (1.00 7.23 315.92) = 99.973% kept QB SER 117 - HD2 LYS+ 121 6.61 +/- 1.88 7.880% * 0.2262% (0.84 0.02 0.02) = 0.022% T HA ALA 120 - HD2 LYS+ 121 7.20 +/- 0.44 1.305% * 0.2069% (0.76 0.02 2.25) = 0.003% T HA LYS+ 65 - QD LYS+ 66 5.95 +/- 0.42 5.426% * 0.0115% (0.04 0.02 26.45) = 0.001% HB THR 94 - HD3 LYS+ 74 9.58 +/- 0.22 0.251% * 0.0419% (0.15 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 9.65 +/- 0.51 0.256% * 0.0400% (0.15 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 66 9.17 +/- 0.64 0.366% * 0.0257% (0.10 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.12 +/- 0.83 0.499% * 0.0094% (0.03 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 10.79 +/- 0.87 0.139% * 0.0337% (0.12 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.14 +/- 0.45 0.330% * 0.0138% (0.05 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 12.58 +/- 0.63 0.055% * 0.0753% (0.28 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 16.45 +/- 0.98 0.012% * 0.2684% (0.99 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 10.26 +/- 0.53 0.177% * 0.0117% (0.04 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.73 +/- 0.27 0.045% * 0.0419% (0.15 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 13.10 +/- 0.59 0.042% * 0.0281% (0.10 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 16.53 +/- 1.17 0.009% * 0.0924% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 19.36 +/- 1.52 0.004% * 0.1113% (0.41 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 14.40 +/- 0.59 0.023% * 0.0174% (0.06 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 14.94 +/- 0.53 0.018% * 0.0144% (0.05 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 16.04 +/- 0.43 0.011% * 0.0174% (0.06 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 25.94 +/- 1.09 0.001% * 0.2684% (0.99 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 25.80 +/- 0.70 0.001% * 0.2561% (0.95 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 18.47 +/- 0.50 0.005% * 0.0353% (0.13 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 23.07 +/- 0.62 0.001% * 0.1113% (0.41 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 19.13 +/- 0.78 0.004% * 0.0334% (0.12 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 22.11 +/- 0.40 0.002% * 0.0422% (0.16 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 22.94 +/- 0.98 0.001% * 0.0334% (0.12 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 22.52 +/- 0.38 0.001% * 0.0323% (0.12 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 23.30 +/- 0.69 0.001% * 0.0318% (0.12 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.16 +/- 0.70 0.001% * 0.0138% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.877, support = 7.06, residual support = 296.9: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.27 +/- 0.34 20.773% * 94.4035% (1.00 7.65 315.92) = 86.421% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 79.131% * 3.8937% (0.09 3.34 176.06) = 13.578% kept T QD LYS+ 65 - QD LYS+ 66 6.18 +/- 0.67 0.055% * 0.0306% (0.12 0.02 26.45) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 7.84 +/- 0.56 0.011% * 0.0762% (0.31 0.02 2.34) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 7.50 +/- 0.36 0.014% * 0.0131% (0.05 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 13.07 +/- 1.51 0.001% * 0.1298% (0.53 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 74 8.63 +/- 0.61 0.006% * 0.0119% (0.05 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 10.43 +/- 0.91 0.002% * 0.0307% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 9.00 +/- 0.60 0.005% * 0.0095% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 11.88 +/- 0.82 0.001% * 0.0377% (0.15 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 17.05 +/- 0.97 0.000% * 0.2462% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 18.08 +/- 1.72 0.000% * 0.2213% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 14.22 +/- 0.59 0.000% * 0.0384% (0.16 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 16.23 +/- 1.78 0.000% * 0.0686% (0.28 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 11.64 +/- 0.88 0.001% * 0.0095% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 16.50 +/- 0.59 0.000% * 0.0762% (0.31 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 19.52 +/- 0.74 0.000% * 0.1497% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 18.77 +/- 0.91 0.000% * 0.0842% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 23.97 +/- 0.75 0.000% * 0.2419% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 17.01 +/- 0.85 0.000% * 0.0186% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 19.52 +/- 0.55 0.000% * 0.0385% (0.16 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.75 +/- 1.12 0.000% * 0.0275% (0.11 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 17.40 +/- 0.84 0.000% * 0.0105% (0.04 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 19.58 +/- 1.37 0.000% * 0.0161% (0.07 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 18.36 +/- 0.75 0.000% * 0.0107% (0.04 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.77 +/- 0.31 0.000% * 0.0345% (0.14 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.73 +/- 0.95 0.000% * 0.0203% (0.08 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 24.47 +/- 0.93 0.000% * 0.0301% (0.12 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 20.49 +/- 0.86 0.000% * 0.0085% (0.03 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 23.93 +/- 0.58 0.000% * 0.0119% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.69, residual support = 315.9: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.77 +/- 0.14 98.105% * 98.8595% (1.00 6.69 315.92) = 99.999% kept QB ALA 20 - HD3 LYS+ 74 5.79 +/- 0.27 1.280% * 0.0369% (0.12 0.02 8.14) = 0.000% QG2 VAL 107 - HD2 LYS+ 121 9.16 +/- 1.18 0.102% * 0.2726% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 8.58 +/- 0.77 0.133% * 0.0912% (0.31 0.02 1.24) = 0.000% HG13 ILE 119 - QD LYS+ 66 8.41 +/- 1.10 0.291% * 0.0113% (0.04 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 11.95 +/- 0.73 0.017% * 0.1437% (0.49 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 10.81 +/- 0.24 0.029% * 0.0425% (0.14 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 12.15 +/- 0.94 0.017% * 0.0367% (0.12 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 12.63 +/- 0.71 0.012% * 0.0339% (0.11 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 20.62 +/- 0.76 0.001% * 0.2365% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 15.52 +/- 0.45 0.003% * 0.0294% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 20.79 +/- 1.33 0.001% * 0.0821% (0.28 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.63 +/- 0.44 0.002% * 0.0224% (0.08 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 16.59 +/- 0.42 0.002% * 0.0142% (0.05 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 16.36 +/- 0.38 0.002% * 0.0128% (0.04 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 18.35 +/- 0.98 0.001% * 0.0179% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 21.87 +/- 0.47 0.000% * 0.0461% (0.16 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 21.30 +/- 0.97 0.001% * 0.0102% (0.03 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.9: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.95 +/- 0.07 98.511% * 99.2329% (1.00 6.21 315.92) = 99.999% kept QD2 LEU 123 - QD LYS+ 66 6.54 +/- 0.60 0.983% * 0.0193% (0.06 0.02 0.02) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 9.14 +/- 0.47 0.118% * 0.1555% (0.49 0.02 2.34) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 11.30 +/- 0.98 0.037% * 0.1937% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HD3 LYS+ 74 8.53 +/- 0.28 0.177% * 0.0170% (0.05 0.02 46.15) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 9.88 +/- 0.33 0.073% * 0.0302% (0.09 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 11.15 +/- 0.80 0.040% * 0.0241% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 12.03 +/- 0.95 0.024% * 0.0397% (0.12 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 14.88 +/- 1.10 0.007% * 0.1089% (0.34 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.73 +/- 0.62 0.016% * 0.0135% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 13.65 +/- 0.42 0.010% * 0.0111% (0.03 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 20.72 +/- 1.31 0.001% * 0.0711% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 20.57 +/- 0.63 0.001% * 0.0498% (0.16 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 20.45 +/- 0.55 0.001% * 0.0242% (0.08 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 20.50 +/- 0.98 0.001% * 0.0088% (0.03 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1565 (1.50, 1.50, 29.95 ppm): 3 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.10) kept HD3 LYS+ 74 - HD3 LYS+ 74 (0.03) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 315.9: * O QE LYS+ 121 - HD2 LYS+ 121 2.37 +/- 0.15 98.989% * 99.0339% (1.00 6.15 315.92) = 99.999% kept HB3 HIS 122 - HD2 LYS+ 121 7.05 +/- 1.11 0.333% * 0.2689% (0.84 0.02 48.49) = 0.001% HB3 HIS 122 - QD LYS+ 66 5.91 +/- 0.81 0.637% * 0.0334% (0.10 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 11.84 +/- 1.41 0.010% * 0.0400% (0.12 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 12.23 +/- 0.19 0.006% * 0.0345% (0.11 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 9.77 +/- 0.76 0.024% * 0.0077% (0.02 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 22.84 +/- 1.22 0.000% * 0.2212% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 18.99 +/- 0.55 0.000% * 0.0419% (0.13 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 17.24 +/- 0.44 0.001% * 0.0225% (0.07 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 19.88 +/- 0.66 0.000% * 0.0502% (0.16 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.45 +/- 0.67 0.000% * 0.0275% (0.09 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 26.03 +/- 1.26 0.000% * 0.1443% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 27.84 +/- 0.98 0.000% * 0.0497% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.91 +/- 0.83 0.000% * 0.0179% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 25.64 +/- 0.87 0.000% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 66.8: * O T HB2 HIS 122 - HA HIS 122 2.44 +/- 0.03 99.998% * 98.7181% (1.00 2.76 66.85) = 100.000% kept HA LYS+ 112 - HA HIS 122 14.74 +/- 0.37 0.002% * 0.6409% (0.90 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 21.16 +/- 0.46 0.000% * 0.6409% (0.90 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 66.8: * O T HB3 HIS 122 - HA HIS 122 2.94 +/- 0.22 98.008% * 99.0145% (1.00 3.54 66.85) = 99.990% kept QE LYS+ 121 - HA HIS 122 6.38 +/- 1.18 1.991% * 0.4670% (0.84 0.02 48.49) = 0.010% HG2 GLN 30 - HA HIS 122 21.89 +/- 0.52 0.001% * 0.1907% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 29.07 +/- 0.75 0.000% * 0.2299% (0.41 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 26.28 +/- 0.75 0.000% * 0.0979% (0.18 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 66.8: * O T HA HIS 122 - HB2 HIS 122 2.44 +/- 0.03 99.995% * 99.0680% (1.00 2.76 66.85) = 100.000% kept HA VAL 41 - HB2 HIS 122 13.11 +/- 0.59 0.004% * 0.5743% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 19.48 +/- 0.36 0.000% * 0.1788% (0.25 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 19.94 +/- 0.35 0.000% * 0.1788% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 66.8: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.987% * 98.9795% (1.00 3.42 66.85) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 8.25 +/- 0.98 0.013% * 0.4836% (0.84 0.02 48.49) = 0.000% HG2 GLN 30 - HB2 HIS 122 21.16 +/- 0.51 0.000% * 0.1975% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 28.13 +/- 0.67 0.000% * 0.2380% (0.41 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 26.13 +/- 0.76 0.000% * 0.1014% (0.18 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 66.8: * O T HA HIS 122 - HB3 HIS 122 2.94 +/- 0.22 99.988% * 99.2716% (1.00 3.54 66.85) = 100.000% kept HA VAL 41 - HB3 HIS 122 13.90 +/- 0.95 0.009% * 0.4489% (0.80 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 19.22 +/- 0.49 0.001% * 0.1398% (0.25 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 19.29 +/- 0.63 0.001% * 0.1398% (0.25 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.45, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 66.8: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 98.9618% (1.00 3.42 66.85) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 12.73 +/- 0.48 0.001% * 0.5191% (0.90 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 19.73 +/- 0.60 0.000% * 0.5191% (0.90 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 194.0: * O T HB2 LEU 123 - HA LEU 123 2.99 +/- 0.05 99.651% * 97.7989% (1.00 6.00 193.99) = 100.000% kept HB2 LYS+ 121 - HA LEU 123 7.84 +/- 0.28 0.317% * 0.1006% (0.31 0.02 2.34) = 0.000% T QD LYS+ 99 - HA LEU 123 13.35 +/- 0.67 0.013% * 0.1340% (0.41 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 13.65 +/- 0.78 0.012% * 0.1112% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 19.52 +/- 1.16 0.001% * 0.3009% (0.92 0.02 0.02) = 0.000% T QD LYS+ 106 - HA LEU 123 17.63 +/- 0.54 0.002% * 0.1462% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 20.65 +/- 0.65 0.001% * 0.2924% (0.90 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 22.23 +/- 0.45 0.001% * 0.3253% (1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 21.04 +/- 0.64 0.001% * 0.1846% (0.57 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 21.91 +/- 0.68 0.001% * 0.2109% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 24.89 +/- 0.39 0.000% * 0.2610% (0.80 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 29.81 +/- 0.68 0.000% * 0.1340% (0.41 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1578 (1.63, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.93, residual support = 194.0: * O T HB3 LEU 123 - HA LEU 123 2.60 +/- 0.09 99.998% * 98.8241% (1.00 5.93 193.99) = 100.000% kept QB ALA 57 - HA LEU 123 16.71 +/- 0.26 0.001% * 0.2891% (0.87 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 21.86 +/- 1.15 0.000% * 0.3333% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 21.68 +/- 0.50 0.000% * 0.2989% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 22.97 +/- 0.53 0.000% * 0.1887% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 26.99 +/- 0.93 0.000% * 0.0660% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 194.0: * O T HG LEU 123 - HA LEU 123 3.39 +/- 0.63 97.615% * 96.0294% (0.69 5.42 193.99) = 99.997% kept QB LYS+ 66 - HA LEU 123 6.80 +/- 0.52 2.233% * 0.0796% (0.15 0.02 0.02) = 0.002% HG3 PRO 68 - HA LEU 123 12.40 +/- 1.01 0.075% * 0.4764% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 123 12.72 +/- 0.53 0.049% * 0.4311% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 16.41 +/- 0.32 0.010% * 0.2715% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 19.64 +/- 0.57 0.004% * 0.4629% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 19.60 +/- 0.76 0.004% * 0.2122% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 22.49 +/- 0.91 0.002% * 0.3748% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 19.67 +/- 0.62 0.004% * 0.1435% (0.28 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.82 +/- 0.25 0.004% * 0.0904% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 25.47 +/- 0.39 0.001% * 0.3545% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 26.76 +/- 0.29 0.001% * 0.4477% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 28.43 +/- 0.62 0.000% * 0.3339% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 30.63 +/- 0.34 0.000% * 0.2922% (0.57 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 194.0: * T QD1 LEU 123 - HA LEU 123 2.30 +/- 0.54 99.920% * 98.7151% (1.00 6.05 193.99) = 100.000% kept QG1 VAL 70 - HA LEU 123 10.03 +/- 0.56 0.043% * 0.3014% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 12.68 +/- 0.67 0.010% * 0.2728% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 11.12 +/- 0.87 0.022% * 0.1114% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 15.10 +/- 0.37 0.003% * 0.2728% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 17.54 +/- 0.80 0.001% * 0.3266% (1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 4 structures by 0.05 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 194.0: * T QD2 LEU 123 - HA LEU 123 2.83 +/- 0.20 99.892% * 99.7129% (1.00 4.76 193.99) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.18 +/- 0.41 0.094% * 0.2041% (0.49 0.02 2.34) = 0.000% HB3 LEU 104 - HA LEU 123 12.68 +/- 0.67 0.015% * 0.0830% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 2 structures by 0.01 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 194.0: * O T HA LEU 123 - HB2 LEU 123 2.99 +/- 0.05 99.979% * 98.3857% (1.00 6.00 193.99) = 100.000% kept HA ASP- 113 - HB2 LEU 123 14.06 +/- 0.54 0.010% * 0.1725% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 17.90 +/- 0.40 0.002% * 0.3215% (0.98 0.02 0.02) = 0.000% T HA LYS+ 99 - HB2 LEU 123 18.60 +/- 0.70 0.002% * 0.2845% (0.87 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 17.44 +/- 0.65 0.003% * 0.1725% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 16.69 +/- 0.37 0.003% * 0.1231% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 24.89 +/- 0.69 0.000% * 0.3165% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 21.65 +/- 0.68 0.001% * 0.1119% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 27.22 +/- 1.27 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1583 (1.68, 1.68, 43.16 ppm): 1 diagonal assignment: * HB2 LEU 123 - HB2 LEU 123 (1.00) kept Peak 1585 (1.85, 1.68, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.31, residual support = 194.0: * O T HG LEU 123 - HB2 LEU 123 2.38 +/- 0.26 99.925% * 95.9551% (0.69 5.31 193.99) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 8.62 +/- 0.49 0.060% * 0.0811% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 12.05 +/- 0.67 0.008% * 0.4392% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 15.04 +/- 1.07 0.002% * 0.4853% (0.92 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 15.28 +/- 0.41 0.002% * 0.2766% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.90 +/- 0.56 0.001% * 0.4715% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 19.22 +/- 0.75 0.000% * 0.2161% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 18.26 +/- 0.39 0.001% * 0.0921% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 23.82 +/- 0.80 0.000% * 0.3818% (0.73 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 20.57 +/- 0.66 0.000% * 0.1462% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 24.55 +/- 0.49 0.000% * 0.3611% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 26.60 +/- 0.43 0.000% * 0.4561% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 27.28 +/- 0.68 0.000% * 0.3401% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 30.38 +/- 0.43 0.000% * 0.2977% (0.57 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 194.0: * O T QD1 LEU 123 - HB2 LEU 123 2.66 +/- 0.23 99.953% * 98.6923% (1.00 5.94 193.99) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 11.40 +/- 0.56 0.018% * 0.3068% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 12.38 +/- 0.63 0.011% * 0.2776% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 11.92 +/- 1.00 0.015% * 0.1134% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 16.01 +/- 0.38 0.002% * 0.2776% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 18.89 +/- 0.83 0.001% * 0.3323% (1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 194.0: * O T QD2 LEU 123 - HB2 LEU 123 2.99 +/- 0.21 99.673% * 99.7123% (1.00 4.75 193.99) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.02 +/- 0.39 0.305% * 0.2046% (0.49 0.02 2.34) = 0.001% HB3 LEU 104 - HB2 LEU 123 12.38 +/- 0.63 0.022% * 0.0832% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 194.0: * O T HA LEU 123 - HG LEU 123 3.39 +/- 0.63 99.917% * 98.2152% (0.69 5.42 193.99) = 100.000% kept HA ASP- 113 - HG LEU 123 13.40 +/- 0.77 0.042% * 0.1908% (0.36 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 16.52 +/- 0.39 0.011% * 0.3554% (0.67 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 15.05 +/- 0.46 0.018% * 0.1361% (0.26 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 19.71 +/- 0.71 0.003% * 0.3145% (0.60 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 18.34 +/- 0.70 0.005% * 0.1908% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 21.36 +/- 1.02 0.002% * 0.1237% (0.23 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 25.85 +/- 0.78 0.001% * 0.3499% (0.66 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 26.97 +/- 1.70 0.001% * 0.1237% (0.23 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.68, 1.85, 26.16 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.31, residual support = 194.0: * O T HB2 LEU 123 - HG LEU 123 2.38 +/- 0.26 99.893% * 97.5218% (0.69 5.31 193.99) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.61 +/- 0.36 0.100% * 0.1133% (0.21 0.02 2.34) = 0.000% T QD LYS+ 65 - HG LEU 123 14.36 +/- 0.81 0.003% * 0.1252% (0.23 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 15.18 +/- 0.74 0.002% * 0.1509% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 18.30 +/- 0.67 0.001% * 0.3292% (0.62 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 17.42 +/- 0.52 0.001% * 0.1646% (0.31 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 20.40 +/- 1.21 0.000% * 0.3388% (0.63 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 21.01 +/- 0.47 0.000% * 0.3662% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 22.65 +/- 0.66 0.000% * 0.2374% (0.44 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 23.90 +/- 0.43 0.000% * 0.2939% (0.55 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 23.13 +/- 0.76 0.000% * 0.2078% (0.39 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 30.02 +/- 0.58 0.000% * 0.1509% (0.28 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.22, residual support = 194.0: * O T HB3 LEU 123 - HG LEU 123 2.72 +/- 0.07 99.996% * 98.6661% (0.69 5.22 193.99) = 100.000% kept QB ALA 57 - HG LEU 123 15.70 +/- 0.33 0.003% * 0.3279% (0.60 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG LEU 123 19.42 +/- 0.69 0.001% * 0.3391% (0.62 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 23.65 +/- 1.04 0.000% * 0.3781% (0.69 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 22.90 +/- 0.72 0.000% * 0.2140% (0.39 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 25.32 +/- 0.89 0.000% * 0.0748% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 194.0: * O T QD1 LEU 123 - HG LEU 123 2.13 +/- 0.00 99.988% * 98.6182% (0.69 5.62 193.99) = 100.000% kept QG1 VAL 70 - HG LEU 123 11.75 +/- 0.73 0.004% * 0.3242% (0.63 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 11.37 +/- 1.11 0.006% * 0.1198% (0.23 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 13.74 +/- 0.63 0.001% * 0.2933% (0.57 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 15.51 +/- 0.48 0.001% * 0.2933% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 19.02 +/- 0.92 0.000% * 0.3512% (0.69 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 194.0: * O T QD2 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.985% * 99.6927% (0.69 4.44 193.99) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.44 +/- 0.50 0.013% * 0.2185% (0.33 0.02 2.34) = 0.000% HB3 LEU 104 - HG LEU 123 13.74 +/- 0.63 0.001% * 0.0888% (0.14 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 194.0: * T HA LEU 123 - QD1 LEU 123 2.30 +/- 0.54 99.940% * 98.3977% (1.00 6.05 193.99) = 100.000% kept HA ASP- 113 - QD1 LEU 123 11.22 +/- 0.60 0.028% * 0.1713% (0.53 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 123 12.94 +/- 0.28 0.008% * 0.3191% (0.98 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 11.43 +/- 0.28 0.015% * 0.1222% (0.38 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 15.43 +/- 0.53 0.002% * 0.2824% (0.87 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 14.16 +/- 0.59 0.003% * 0.1713% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 16.34 +/- 0.68 0.001% * 0.1110% (0.34 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 20.46 +/- 0.59 0.000% * 0.3141% (0.97 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 21.04 +/- 1.29 0.000% * 0.1110% (0.34 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 194.0: * O T HB2 LEU 123 - QD1 LEU 123 2.66 +/- 0.23 98.845% * 97.7770% (1.00 5.94 193.99) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.75 +/- 0.14 1.096% * 0.1016% (0.31 0.02 2.34) = 0.001% QD LYS+ 65 - QD1 LEU 123 10.74 +/- 0.80 0.029% * 0.1123% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 123 11.89 +/- 0.51 0.014% * 0.1354% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 15.05 +/- 0.72 0.003% * 0.2953% (0.90 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 13.99 +/- 0.44 0.005% * 0.1476% (0.45 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 16.54 +/- 0.97 0.002% * 0.3039% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.54 +/- 0.39 0.002% * 0.3285% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 17.57 +/- 0.57 0.001% * 0.2130% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 18.97 +/- 0.33 0.001% * 0.2636% (0.80 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 18.48 +/- 0.57 0.001% * 0.1864% (0.57 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 23.88 +/- 0.54 0.000% * 0.1354% (0.41 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 193.9: * O T HB3 LEU 123 - QD1 LEU 123 3.07 +/- 0.22 99.961% * 22.0833% (1.00 0.02 193.99) = 99.968% kept QB ALA 57 - QD1 LEU 123 12.21 +/- 0.18 0.027% * 19.1557% (0.87 0.02 0.02) = 0.023% HD3 LYS+ 111 - QD1 LEU 123 15.99 +/- 0.57 0.005% * 19.8050% (0.90 0.02 0.02) = 0.005% QD LYS+ 33 - QD1 LEU 123 18.50 +/- 1.08 0.002% * 22.0833% (1.00 0.02 0.02) = 0.002% HD2 LYS+ 74 - QD1 LEU 123 17.82 +/- 0.50 0.003% * 12.5025% (0.57 0.02 0.02) = 0.002% HG3 ARG+ 54 - QD1 LEU 123 20.24 +/- 0.75 0.001% * 4.3703% (0.20 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 15 structures by 0.12 A, eliminated. Peak unassigned. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 194.0: * O T HG LEU 123 - QD1 LEU 123 2.13 +/- 0.00 99.442% * 96.1646% (0.69 5.62 193.99) = 99.999% kept QB LYS+ 66 - QD1 LEU 123 5.30 +/- 0.62 0.536% * 0.0769% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 9.88 +/- 0.48 0.011% * 0.4164% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 LEU 123 11.06 +/- 0.93 0.006% * 0.4602% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 12.78 +/- 0.23 0.002% * 0.2623% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 16.08 +/- 0.42 0.001% * 0.4471% (0.90 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.46 +/- 0.23 0.002% * 0.0873% (0.18 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 16.03 +/- 0.66 0.001% * 0.2049% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 18.96 +/- 0.67 0.000% * 0.3620% (0.73 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 16.37 +/- 0.56 0.000% * 0.1386% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 19.01 +/- 0.43 0.000% * 0.3424% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 20.09 +/- 0.26 0.000% * 0.4324% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 22.14 +/- 0.56 0.000% * 0.3225% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 24.32 +/- 0.31 0.000% * 0.2822% (0.57 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 194.0: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.01 99.937% * 99.7224% (1.00 4.92 193.99) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.38 +/- 0.25 0.056% * 0.1974% (0.49 0.02 2.34) = 0.000% T HB3 LEU 104 - QD1 LEU 123 10.73 +/- 0.56 0.006% * 0.0803% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 194.0: * T HA LEU 123 - QD2 LEU 123 2.83 +/- 0.20 99.959% * 97.9718% (1.00 4.76 193.99) = 100.000% kept HA ASP- 113 - QD2 LEU 123 12.46 +/- 0.47 0.016% * 0.2168% (0.53 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 14.64 +/- 0.37 0.006% * 0.4039% (0.98 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 123 12.93 +/- 0.44 0.012% * 0.1546% (0.38 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 17.60 +/- 0.53 0.002% * 0.3574% (0.87 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 16.35 +/- 0.52 0.003% * 0.2168% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 18.18 +/- 0.62 0.002% * 0.1405% (0.34 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 22.60 +/- 0.57 0.000% * 0.3976% (0.97 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 22.59 +/- 1.33 0.000% * 0.1405% (0.34 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 194.0: * O T HB2 LEU 123 - QD2 LEU 123 2.99 +/- 0.21 99.661% * 97.2331% (1.00 4.75 193.99) = 100.000% kept T HB2 LYS+ 121 - QD2 LEU 123 8.04 +/- 0.10 0.279% * 0.1265% (0.31 0.02 2.34) = 0.000% QD LYS+ 65 - QD2 LEU 123 11.84 +/- 0.86 0.032% * 0.1398% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 13.58 +/- 0.56 0.012% * 0.1685% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.68 +/- 0.46 0.004% * 0.3675% (0.90 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 18.28 +/- 0.96 0.002% * 0.3783% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 16.02 +/- 0.45 0.004% * 0.1837% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 18.69 +/- 0.45 0.002% * 0.4089% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 20.05 +/- 0.56 0.001% * 0.2651% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 20.06 +/- 0.52 0.001% * 0.2320% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 21.30 +/- 0.37 0.001% * 0.3281% (0.80 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 26.42 +/- 0.53 0.000% * 0.1685% (0.41 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1608 (1.63, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 194.0: * O T HB3 LEU 123 - QD2 LEU 123 2.11 +/- 0.21 99.998% * 98.4658% (1.00 4.53 193.99) = 100.000% kept QB ALA 57 - QD2 LEU 123 13.62 +/- 0.33 0.002% * 0.3772% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.66 +/- 0.48 0.000% * 0.3900% (0.90 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 20.34 +/- 1.02 0.000% * 0.4348% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 20.22 +/- 0.56 0.000% * 0.2462% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 21.85 +/- 0.85 0.000% * 0.0861% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 194.0: * O T HG LEU 123 - QD2 LEU 123 2.12 +/- 0.01 99.889% * 95.1988% (0.69 4.44 193.99) = 100.000% kept QB LYS+ 66 - QD2 LEU 123 6.79 +/- 0.51 0.102% * 0.0963% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - QD2 LEU 123 12.28 +/- 0.88 0.003% * 0.5761% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 12.32 +/- 0.47 0.003% * 0.5213% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 14.79 +/- 0.24 0.001% * 0.3283% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 18.32 +/- 0.44 0.000% * 0.5597% (0.90 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 15.38 +/- 0.34 0.001% * 0.1093% (0.18 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 18.39 +/- 0.61 0.000% * 0.2566% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 20.88 +/- 0.68 0.000% * 0.4532% (0.73 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 20.94 +/- 0.42 0.000% * 0.4287% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 21.79 +/- 0.37 0.000% * 0.5413% (0.87 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 18.72 +/- 0.52 0.000% * 0.1735% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 24.43 +/- 0.55 0.000% * 0.4037% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 26.54 +/- 0.35 0.000% * 0.3533% (0.57 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 194.0: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.01 99.981% * 98.4251% (1.00 4.92 193.99) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 10.42 +/- 0.44 0.007% * 0.3695% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 10.48 +/- 0.89 0.008% * 0.1365% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 12.86 +/- 0.53 0.002% * 0.3343% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 13.64 +/- 0.36 0.001% * 0.3343% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 16.47 +/- 0.58 0.000% * 0.4003% (1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.48: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.02 99.768% * 84.4132% (1.00 1.00 9.48) = 100.000% kept HG2 LYS+ 38 - HA ALA 34 6.45 +/- 0.27 0.133% * 0.0435% (0.03 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 34 8.05 +/- 0.11 0.034% * 0.1265% (0.07 0.02 3.41) = 0.000% HG2 LYS+ 99 - HA ALA 34 8.07 +/- 0.67 0.039% * 0.0603% (0.04 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 9.91 +/- 0.85 0.011% * 0.1916% (0.11 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 15.42 +/- 0.63 0.001% * 1.5141% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.17 +/- 0.24 0.009% * 0.0342% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 16.57 +/- 1.16 0.000% * 0.5211% (0.31 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 20.32 +/- 1.22 0.000% * 1.6548% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 21.55 +/- 1.06 0.000% * 1.6293% (0.97 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.36 +/- 0.42 0.001% * 0.1887% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 19.20 +/- 1.04 0.000% * 0.5759% (0.34 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 16.69 +/- 0.26 0.000% * 0.1804% (0.11 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 16.79 +/- 0.57 0.000% * 0.1753% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 25.80 +/- 0.65 0.000% * 1.5141% (0.90 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 26.05 +/- 0.67 0.000% * 1.5585% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 20.85 +/- 1.78 0.000% * 0.3341% (0.20 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 17.97 +/- 0.29 0.000% * 0.1565% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 24.35 +/- 0.70 0.000% * 0.9558% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 21.32 +/- 0.39 0.000% * 0.4210% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 14.76 +/- 1.54 0.001% * 0.0387% (0.02 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 19.05 +/- 1.06 0.000% * 0.1955% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 16.53 +/- 0.47 0.000% * 0.0667% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 23.09 +/- 1.18 0.000% * 0.3759% (0.22 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 27.85 +/- 1.05 0.000% * 1.0921% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 21.22 +/- 0.26 0.000% * 0.1753% (0.10 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 32.04 +/- 0.86 0.000% * 1.3519% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 24.97 +/- 0.79 0.000% * 0.2957% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 26.61 +/- 0.80 0.000% * 0.1107% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 28.33 +/- 0.36 0.000% * 0.0487% (0.03 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 20.20 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 20.20 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.48: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.02 99.998% * 92.6901% (1.00 1.00 9.48) = 100.000% kept HA LEU 115 - QB ALA 124 13.91 +/- 0.46 0.001% * 0.9023% (0.49 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 124 19.05 +/- 1.06 0.000% * 0.6323% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 24.07 +/- 0.31 0.000% * 1.8171% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 22.89 +/- 1.16 0.000% * 1.1992% (0.65 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 19.37 +/- 1.39 0.000% * 0.3669% (0.20 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 25.65 +/- 0.99 0.000% * 0.9753% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 29.48 +/- 0.63 0.000% * 1.4167% (0.76 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 194.0: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 98.7767% (1.00 5.70 193.99) = 100.000% kept QB ALA 57 - HB2 LEU 123 16.94 +/- 0.30 0.000% * 0.3007% (0.87 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LEU 123 19.86 +/- 0.69 0.000% * 0.3109% (0.90 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 23.39 +/- 1.15 0.000% * 0.3467% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 23.43 +/- 0.63 0.000% * 0.1963% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 26.78 +/- 0.87 0.000% * 0.0686% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.7, residual support = 194.0: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.987% * 97.6732% (0.99 5.70 193.99) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 8.16 +/- 0.53 0.012% * 0.1298% (0.38 0.02 2.34) = 0.000% QD LYS+ 99 - HB3 LEU 123 14.69 +/- 0.84 0.000% * 0.1180% (0.34 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LEU 123 15.51 +/- 0.83 0.000% * 0.1422% (0.41 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 20.08 +/- 1.16 0.000% * 0.3338% (0.97 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 20.21 +/- 0.81 0.000% * 0.2889% (0.84 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 17.98 +/- 0.85 0.000% * 0.1298% (0.38 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 23.06 +/- 0.67 0.000% * 0.3451% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 22.58 +/- 0.69 0.000% * 0.2238% (0.65 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 23.69 +/- 0.81 0.000% * 0.1958% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 25.73 +/- 0.66 0.000% * 0.2512% (0.73 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 31.19 +/- 0.84 0.000% * 0.1684% (0.49 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 194.0: * O T QD1 LEU 123 - HB3 LEU 123 3.07 +/- 0.22 99.926% * 98.6704% (1.00 5.84 193.99) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 11.90 +/- 0.62 0.032% * 0.3119% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.59 +/- 0.81 0.014% * 0.2822% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 12.81 +/- 1.01 0.022% * 0.1153% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 16.69 +/- 0.49 0.004% * 0.2822% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 19.43 +/- 0.82 0.002% * 0.3379% (1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 194.0: * O T QD2 LEU 123 - HB3 LEU 123 2.11 +/- 0.21 99.971% * 99.6986% (1.00 4.53 193.99) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.43 +/- 0.50 0.026% * 0.2143% (0.49 0.02 2.34) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.59 +/- 0.81 0.003% * 0.0871% (0.20 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.22, residual support = 194.0: * O T HG LEU 123 - HB3 LEU 123 2.72 +/- 0.07 99.887% * 95.8850% (0.69 5.22 193.99) = 100.000% kept QB LYS+ 66 - HB3 LEU 123 8.81 +/- 0.56 0.097% * 0.0825% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 13.49 +/- 0.76 0.007% * 0.4468% (0.84 0.02 0.02) = 0.000% T HG3 PRO 68 - HB3 LEU 123 14.93 +/- 1.07 0.004% * 0.4937% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 16.66 +/- 0.60 0.002% * 0.2814% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 20.30 +/- 0.81 0.001% * 0.4797% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 20.57 +/- 0.89 0.001% * 0.2199% (0.41 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 24.46 +/- 0.98 0.000% * 0.3884% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 19.34 +/- 0.56 0.001% * 0.0937% (0.18 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 21.53 +/- 0.78 0.000% * 0.1487% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 25.77 +/- 0.66 0.000% * 0.3674% (0.69 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 27.48 +/- 0.55 0.000% * 0.4640% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 28.79 +/- 0.90 0.000% * 0.3460% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 31.59 +/- 0.56 0.000% * 0.3028% (0.57 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.38, 1.63, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.93, residual support = 194.0: * O T HA LEU 123 - HB3 LEU 123 2.60 +/- 0.09 99.993% * 98.3671% (1.00 5.93 193.99) = 100.000% kept HA ASP- 113 - HB3 LEU 123 15.28 +/- 0.62 0.003% * 0.1745% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 18.82 +/- 0.51 0.001% * 0.3252% (0.98 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 19.57 +/- 0.85 0.001% * 0.2877% (0.87 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 17.20 +/- 0.51 0.001% * 0.1245% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 18.32 +/- 0.75 0.001% * 0.1745% (0.53 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 25.76 +/- 0.85 0.000% * 0.3201% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 22.00 +/- 0.77 0.000% * 0.1132% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 27.33 +/- 1.40 0.000% * 0.1132% (0.34 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.22, residual support = 315.9: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 98.197% * 98.2201% (1.00 5.22 315.92) = 99.998% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.56 +/- 0.35 1.760% * 0.1160% (0.31 0.02 315.92) = 0.002% HG LEU 104 - HD3 LYS+ 121 7.68 +/- 1.41 0.037% * 0.1160% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 12.35 +/- 1.28 0.001% * 0.3011% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 10.75 +/- 1.83 0.004% * 0.0658% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 13.81 +/- 1.40 0.000% * 0.0837% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 17.97 +/- 0.88 0.000% * 0.3726% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 19.31 +/- 0.63 0.000% * 0.2873% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 20.89 +/- 0.75 0.000% * 0.3628% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 20.11 +/- 0.49 0.000% * 0.0744% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1658 (1.41, 1.41, 29.95 ppm): 1 diagonal assignment: * HD3 LYS+ 121 - HD3 LYS+ 121 (1.00) kept Peak 1659 (1.15, 1.41, 29.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 315.9: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.95 +/- 0.07 99.682% * 99.1171% (1.00 6.28 315.92) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 9.13 +/- 0.99 0.152% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 9.42 +/- 0.76 0.115% * 0.0974% (0.31 0.02 1.24) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 10.66 +/- 0.70 0.048% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 20.33 +/- 0.56 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 19.65 +/- 1.15 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 315.9: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.33 +/- 0.10 99.973% * 99.4488% (1.00 5.98 315.92) = 100.000% kept QD2 LEU 123 - HD3 LYS+ 121 10.14 +/- 0.37 0.017% * 0.1619% (0.49 0.02 2.34) = 0.000% T QD1 ILE 56 - HD3 LYS+ 121 11.61 +/- 0.81 0.008% * 0.2018% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 14.31 +/- 0.90 0.002% * 0.1135% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 19.70 +/- 1.11 0.000% * 0.0741% (0.22 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.66, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.06, residual support = 315.9: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.03 +/- 0.27 99.770% * 98.5364% (1.00 7.06 315.92) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.98 +/- 0.42 0.159% * 0.0861% (0.31 0.02 2.34) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 11.80 +/- 1.46 0.051% * 0.1468% (0.53 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 17.09 +/- 1.59 0.004% * 0.2503% (0.90 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 17.46 +/- 0.72 0.003% * 0.2785% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 16.42 +/- 1.46 0.005% * 0.0776% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 16.85 +/- 0.52 0.004% * 0.0861% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 19.12 +/- 0.57 0.002% * 0.1693% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 18.78 +/- 0.73 0.002% * 0.0952% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 23.05 +/- 0.62 0.001% * 0.2736% (0.98 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 315.9: * O QE LYS+ 121 - HD3 LYS+ 121 2.39 +/- 0.14 99.887% * 99.2810% (1.00 5.87 315.92) = 100.000% kept HB3 HIS 122 - HD3 LYS+ 121 7.85 +/- 0.84 0.113% * 0.2826% (0.84 0.02 48.49) = 0.000% HG2 GLN 30 - HD3 LYS+ 121 22.06 +/- 0.98 0.000% * 0.2324% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 24.95 +/- 1.06 0.000% * 0.1517% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 27.39 +/- 0.74 0.000% * 0.0522% (0.15 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1663 (3.94, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 315.8: * T HA LYS+ 121 - HD3 LYS+ 121 4.31 +/- 0.31 88.688% * 98.2400% (1.00 6.66 315.92) = 99.969% kept QB SER 117 - HD3 LYS+ 121 7.27 +/- 1.51 9.442% * 0.2463% (0.84 0.02 0.02) = 0.027% HA ALA 120 - HD3 LYS+ 121 8.41 +/- 0.42 1.640% * 0.2253% (0.76 0.02 2.25) = 0.004% HB THR 94 - HD3 LYS+ 121 15.92 +/- 0.80 0.040% * 0.2922% (0.99 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 12.83 +/- 0.52 0.141% * 0.0820% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 121 16.82 +/- 0.84 0.027% * 0.1006% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 19.42 +/- 1.17 0.012% * 0.1212% (0.41 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 22.24 +/- 0.50 0.005% * 0.1212% (0.41 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 25.52 +/- 0.54 0.002% * 0.2789% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 26.08 +/- 0.89 0.002% * 0.2922% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (1.50, 1.52, 32.89 ppm): 1 diagonal assignment: HB3 LYS+ 121 - HB3 LYS+ 121 (0.26) kept Reference assignment not found: HD2 LYS+ 121 - HB3 LYS+ 121 Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.70) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 7.77, residual support = 315.9: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.79 +/- 0.18 99.429% * 99.2855% (0.84 7.77 315.92) = 99.999% kept HG13 ILE 119 - HB3 LYS+ 121 7.02 +/- 0.44 0.443% * 0.0788% (0.26 0.02 1.24) = 0.000% QG2 VAL 107 - HB3 LYS+ 121 8.73 +/- 0.36 0.112% * 0.2358% (0.77 0.02 0.02) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 12.37 +/- 0.76 0.015% * 0.1243% (0.41 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.87 +/- 0.49 0.001% * 0.2045% (0.67 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 20.83 +/- 0.86 0.001% * 0.0710% (0.23 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 7.1, residual support = 315.9: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.37 +/- 0.17 99.910% * 99.5355% (0.84 7.10 315.92) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.10 +/- 0.15 0.072% * 0.1365% (0.41 0.02 2.34) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 10.42 +/- 0.25 0.015% * 0.1700% (0.51 0.02 0.02) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.41 +/- 0.70 0.002% * 0.0956% (0.28 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 20.58 +/- 1.03 0.000% * 0.0624% (0.19 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.66, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.92, residual support = 315.9: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.967% * 98.8377% (0.84 8.92 315.92) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 6.75 +/- 0.31 0.032% * 0.0684% (0.26 0.02 2.34) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 13.91 +/- 1.11 0.000% * 0.1166% (0.44 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 15.75 +/- 0.71 0.000% * 0.2211% (0.83 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 18.41 +/- 0.77 0.000% * 0.1988% (0.75 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.42 +/- 0.23 0.000% * 0.0684% (0.26 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 16.05 +/- 0.97 0.000% * 0.0616% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 18.73 +/- 0.47 0.000% * 0.1344% (0.51 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 17.91 +/- 0.36 0.000% * 0.0756% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 23.82 +/- 0.75 0.000% * 0.2173% (0.82 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 6.82, residual support = 282.9: * QE LYS+ 121 - HB3 LYS+ 121 4.21 +/- 0.09 81.324% * 61.7953% (0.84 7.05 315.92) = 87.635% kept HB3 HIS 122 - HB3 LYS+ 121 5.50 +/- 0.49 18.670% * 37.9786% (0.70 5.19 48.49) = 12.365% kept T HG2 GLN 30 - HB3 LYS+ 121 22.36 +/- 0.73 0.004% * 0.1204% (0.57 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 25.96 +/- 0.89 0.001% * 0.0786% (0.37 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.28 +/- 0.70 0.001% * 0.0270% (0.13 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.3, residual support = 315.9: * O T HA LYS+ 121 - HB3 LYS+ 121 2.83 +/- 0.10 97.945% * 98.5819% (0.84 8.30 315.92) = 99.996% kept HA ALA 120 - HB3 LYS+ 121 5.91 +/- 0.31 1.194% * 0.1816% (0.64 0.02 2.25) = 0.002% QB SER 117 - HB3 LYS+ 121 6.53 +/- 0.79 0.824% * 0.1984% (0.70 0.02 0.02) = 0.002% HA PHE 60 - HB3 LYS+ 121 11.23 +/- 0.50 0.028% * 0.0661% (0.23 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 16.13 +/- 0.48 0.003% * 0.2355% (0.83 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.15 +/- 0.75 0.005% * 0.0810% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 18.20 +/- 0.84 0.002% * 0.0977% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 25.09 +/- 0.33 0.000% * 0.2355% (0.83 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.22 +/- 0.33 0.000% * 0.2247% (0.79 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 23.13 +/- 0.47 0.000% * 0.0977% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.807, support = 8.73, residual support = 315.9: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 79.225% * 59.6493% (0.84 8.92 315.92) = 85.168% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.27 +/- 0.34 20.768% * 39.6275% (0.65 7.65 315.92) = 14.832% kept HG LEU 104 - HB2 LYS+ 121 9.58 +/- 1.05 0.004% * 0.1338% (0.84 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 LYS+ 121 10.43 +/- 0.91 0.002% * 0.1545% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 13.18 +/- 0.64 0.000% * 0.1163% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.04 +/- 0.77 0.000% * 0.0907% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 19.52 +/- 0.55 0.000% * 0.1100% (0.69 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.84 +/- 0.68 0.000% * 0.0399% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 21.08 +/- 0.67 0.000% * 0.0779% (0.49 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.794, support = 8.03, residual support = 312.9: * O T HB3 LYS+ 121 - HA LYS+ 121 2.83 +/- 0.10 56.354% * 58.2893% (0.84 8.30 315.92) = 81.193% kept T HD2 LYS+ 121 - HA LYS+ 121 3.53 +/- 0.51 18.376% * 39.3178% (0.65 7.23 315.92) = 17.858% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.35 +/- 0.41 24.356% * 1.5761% (0.04 5.27 160.82) = 0.949% T QD LYS+ 66 - HA LYS+ 65 5.95 +/- 0.42 0.848% * 0.0102% (0.06 0.02 26.45) = 0.000% T QD LYS+ 66 - HA LYS+ 121 10.79 +/- 0.87 0.022% * 0.1623% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.67 +/- 0.72 0.021% * 0.1405% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 15.36 +/- 0.45 0.002% * 0.1221% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.46 +/- 0.81 0.001% * 0.0952% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 22.11 +/- 0.40 0.000% * 0.1155% (0.69 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.15 +/- 0.75 0.003% * 0.0088% (0.05 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 14.94 +/- 0.53 0.003% * 0.0073% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.69 +/- 0.32 0.007% * 0.0026% (0.02 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.93 +/- 0.43 0.000% * 0.0819% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.27 +/- 0.46 0.000% * 0.0419% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.44 +/- 0.32 0.002% * 0.0051% (0.03 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.11 +/- 0.52 0.001% * 0.0088% (0.05 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.53 +/- 1.17 0.002% * 0.0068% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.62 +/- 0.54 0.000% * 0.0077% (0.05 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.846, support = 6.45, residual support = 291.7: * T HD3 LYS+ 121 - HA LYS+ 121 4.31 +/- 0.31 4.983% * 97.0613% (1.00 6.66 315.92) = 84.360% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.39 +/- 0.43 93.955% * 0.9543% (0.01 5.27 160.82) = 15.639% kept QB ALA 61 - HA LYS+ 65 6.08 +/- 0.26 0.571% * 0.0056% (0.02 0.02 0.02) = 0.001% HB3 LEU 67 - HA LYS+ 65 6.44 +/- 0.63 0.398% * 0.0036% (0.01 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 14.13 +/- 0.56 0.004% * 0.2527% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 11.97 +/- 0.39 0.009% * 0.0576% (0.20 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.67 +/- 0.60 0.005% * 0.0576% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.76 +/- 0.28 0.002% * 0.1533% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 13.77 +/- 1.68 0.019% * 0.0111% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 15.03 +/- 0.24 0.002% * 0.0899% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.19 +/- 0.43 0.015% * 0.0111% (0.04 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.26 +/- 0.38 0.024% * 0.0036% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 14.10 +/- 0.36 0.003% * 0.0182% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.62 +/- 0.69 0.001% * 0.0576% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.86 +/- 0.47 0.000% * 0.2907% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.35 +/- 0.87 0.000% * 0.1767% (0.61 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 24.84 +/- 1.63 0.000% * 0.1767% (0.61 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 16.82 +/- 0.84 0.001% * 0.0183% (0.06 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.74 +/- 0.32 0.001% * 0.0159% (0.05 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 15.42 +/- 0.36 0.002% * 0.0096% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 27.29 +/- 0.74 0.000% * 0.2811% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.07 +/- 0.64 0.000% * 0.0449% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 23.04 +/- 0.97 0.000% * 0.0726% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 27.62 +/- 0.88 0.000% * 0.1418% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.90 +/- 0.37 0.002% * 0.0028% (0.01 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 16.80 +/- 0.58 0.001% * 0.0046% (0.02 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 23.23 +/- 0.80 0.000% * 0.0176% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 22.60 +/- 0.70 0.000% * 0.0089% (0.03 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 20.84 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 67.42 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 68.07 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 227.7: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.775% * 98.6208% (1.00 6.14 227.72) = 100.000% kept QB GLU- 114 - HB3 LEU 115 5.17 +/- 0.40 0.173% * 0.0992% (0.31 0.02 16.35) = 0.000% T HB2 LEU 67 - HB3 LEU 40 6.79 +/- 0.88 0.042% * 0.0302% (0.09 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 115 9.53 +/- 0.31 0.004% * 0.3207% (1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 12.75 +/- 1.12 0.001% * 0.2574% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.68 +/- 0.59 0.000% * 0.1691% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 13.86 +/- 0.33 0.000% * 0.0894% (0.28 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 11.44 +/- 1.21 0.002% * 0.0169% (0.05 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 17.40 +/- 0.68 0.000% * 0.1441% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.45 +/- 0.86 0.001% * 0.0142% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 17.76 +/- 0.54 0.000% * 0.1206% (0.38 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.99 +/- 0.90 0.000% * 0.0198% (0.06 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 17.45 +/- 0.73 0.000% * 0.0377% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.31 +/- 0.74 0.000% * 0.0116% (0.04 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 22.11 +/- 0.70 0.000% * 0.0376% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 26.87 +/- 0.66 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 238.6: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.999% * 97.3864% (1.00 6.13 238.61) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 13.31 +/- 0.32 0.001% * 0.1547% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.87 +/- 0.50 0.000% * 0.3115% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 17.62 +/- 0.38 0.000% * 0.3006% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 18.04 +/- 0.68 0.000% * 0.3006% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.75 +/- 0.36 0.000% * 0.0490% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 18.38 +/- 0.27 0.000% * 0.1425% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 16.97 +/- 0.66 0.000% * 0.0792% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.50 +/- 0.51 0.000% * 0.3115% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.59 +/- 0.77 0.000% * 0.1084% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 20.14 +/- 0.35 0.000% * 0.0884% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.11 +/- 1.28 0.000% * 0.3150% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 29.35 +/- 0.47 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 28.55 +/- 1.42 0.000% * 0.1672% (0.53 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1710 (1.19, 1.19, 32.81 ppm): 1 diagonal assignment: * HB3 LYS+ 112 - HB3 LYS+ 112 (1.00) kept Peak 1716 (1.20, 1.11, 29.98 ppm): 6 chemical-shift based assignments, quality = 0.928, support = 4.55, residual support = 238.6: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 91.703% * 50.9086% (0.95 4.46 238.61) = 92.081% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.91 +/- 0.52 8.273% * 48.5268% (0.72 5.57 238.61) = 7.919% kept HG3 LYS+ 111 - HD3 LYS+ 112 7.80 +/- 1.22 0.024% * 0.0856% (0.36 0.02 27.26) = 0.000% QG2 THR 94 - HD3 LYS+ 112 12.62 +/- 0.71 0.001% * 0.1826% (0.76 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 20.32 +/- 0.80 0.000% * 0.0704% (0.29 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 24.93 +/- 1.33 0.000% * 0.2260% (0.94 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.75, residual support = 313.6: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 93.541% * 98.1341% (1.00 6.75 313.63) = 99.988% kept QB GLU- 114 - HB3 LYS+ 111 3.60 +/- 0.89 6.458% * 0.1645% (0.57 0.02 4.08) = 0.012% HB ILE 119 - HB3 LYS+ 111 11.89 +/- 0.36 0.001% * 0.0647% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 22.39 +/- 0.58 0.000% * 0.2880% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 23.08 +/- 0.77 0.000% * 0.2880% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 21.17 +/- 0.64 0.000% * 0.1415% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 24.24 +/- 0.78 0.000% * 0.2521% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 22.68 +/- 0.64 0.000% * 0.1415% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 23.75 +/- 0.62 0.000% * 0.1195% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 22.62 +/- 0.70 0.000% * 0.0647% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 29.16 +/- 0.90 0.000% * 0.2606% (0.90 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.59 +/- 0.61 0.000% * 0.0808% (0.28 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 22.46 ppm): 2 diagonal assignments: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept QG2 VAL 24 - QG2 VAL 24 (0.06) kept Peak 1745 (1.15, 1.15, 21.16 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 53.5: * O T QG1 VAL 107 - HA VAL 107 2.25 +/- 0.07 99.976% * 98.7524% (1.00 3.63 53.50) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 12.08 +/- 0.78 0.005% * 0.3948% (0.73 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 10.39 +/- 0.58 0.011% * 0.0839% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 11.24 +/- 0.55 0.007% * 0.0839% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 19.02 +/- 1.15 0.000% * 0.4542% (0.84 0.02 0.02) = 0.000% T QG2 VAL 24 - HA VAL 107 18.21 +/- 0.64 0.000% * 0.1356% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.46 +/- 0.52 0.000% * 0.0952% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 53.5: * O T QG2 VAL 107 - HA VAL 107 2.45 +/- 0.08 99.943% * 98.5100% (1.00 3.31 53.50) = 100.000% kept HG13 ILE 103 - HA VAL 107 9.69 +/- 0.59 0.027% * 0.4319% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 11.27 +/- 0.42 0.011% * 0.5491% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 10.39 +/- 0.58 0.018% * 0.0918% (0.15 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.79 +/- 0.29 0.001% * 0.3367% (0.57 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.46 +/- 0.52 0.000% * 0.0805% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 3.19, residual support = 36.8: * O T HB3 ASP- 105 - HA ASP- 105 3.03 +/- 0.03 86.134% * 43.7284% (1.00 3.00 39.91) = 85.068% kept QB LYS+ 106 - HA ASP- 105 4.25 +/- 0.28 12.221% * 54.0675% (0.87 4.28 19.04) = 14.924% kept HB ILE 103 - HA ASP- 105 6.28 +/- 0.25 1.121% * 0.2889% (0.99 0.02 5.24) = 0.007% HG12 ILE 103 - HA ASP- 105 7.22 +/- 0.37 0.498% * 0.0450% (0.15 0.02 5.24) = 0.001% HB3 GLN 90 - HA ASP- 105 16.52 +/- 0.63 0.003% * 0.2758% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HA ASP- 105 14.19 +/- 0.44 0.008% * 0.0994% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 16.07 +/- 0.21 0.004% * 0.1307% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.62 +/- 0.33 0.002% * 0.2858% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 18.96 +/- 0.76 0.001% * 0.2858% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.45 +/- 0.87 0.002% * 0.0900% (0.31 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 21.13 +/- 0.30 0.001% * 0.2614% (0.90 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 19.62 +/- 0.31 0.001% * 0.0994% (0.34 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 18.28 +/- 0.39 0.002% * 0.0511% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 24.60 +/- 0.25 0.000% * 0.2909% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.9: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.983% * 97.0915% (0.95 3.00 39.91) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 8.06 +/- 0.46 0.011% * 0.4150% (0.61 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 10.39 +/- 0.43 0.002% * 0.1523% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 10.10 +/- 0.48 0.003% * 0.1198% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.85 +/- 0.26 0.000% * 0.6707% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 15.97 +/- 0.95 0.000% * 0.4150% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 20.87 +/- 0.68 0.000% * 0.6827% (1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 16.93 +/- 0.40 0.000% * 0.1198% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 21.81 +/- 0.79 0.000% * 0.3331% (0.49 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.82, support = 4.91, residual support = 139.4: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 63.9866% (1.00 4.72 131.01) = 64.940% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 34.5457% (0.49 5.25 154.89) = 35.060% kept HG2 LYS+ 106 - HG3 LYS+ 102 11.08 +/- 0.95 0.001% * 0.0494% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 106 11.87 +/- 0.69 0.001% * 0.0418% (0.15 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 17.97 +/- 0.74 0.000% * 0.2686% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 18.81 +/- 1.41 0.000% * 0.2071% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 17.07 +/- 0.89 0.000% * 0.0869% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.07 +/- 1.16 0.000% * 0.1722% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 14.27 +/- 1.17 0.000% * 0.0199% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.87 +/- 0.80 0.000% * 0.0475% (0.18 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 21.19 +/- 0.83 0.000% * 0.1707% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 21.38 +/- 0.83 0.000% * 0.1137% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 18.33 +/- 2.06 0.000% * 0.0377% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 17.87 +/- 0.54 0.000% * 0.0302% (0.11 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 23.80 +/- 0.98 0.000% * 0.1127% (0.42 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 23.51 +/- 0.82 0.000% * 0.0489% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.45 +/- 0.89 0.000% * 0.0175% (0.06 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 21.85 +/- 1.20 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.03 +/- 0.66 0.000% * 0.0266% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 24.12 +/- 0.92 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 138.4: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.955% * 96.7491% (0.80 4.31 138.37) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.55 +/- 0.31 0.038% * 0.4074% (0.73 0.02 22.56) = 0.000% HB VAL 41 - HG13 ILE 103 9.66 +/- 1.29 0.005% * 0.5178% (0.92 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 13.53 +/- 0.40 0.000% * 0.3176% (0.57 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 16.09 +/- 0.46 0.000% * 0.5597% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.27 +/- 0.52 0.000% * 0.5178% (0.92 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.76 +/- 0.47 0.000% * 0.3402% (0.61 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 19.89 +/- 0.70 0.000% * 0.2951% (0.53 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.23 +/- 0.53 0.000% * 0.2951% (0.53 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1773 (1.16, 1.16, 28.60 ppm): 1 diagonal assignment: * HG13 ILE 103 - HG13 ILE 103 (1.00) kept Peak 1786 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1825 (0.59, 0.59, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 80 - QD2 LEU 80 (1.00) kept Peak 1828 (1.44, 1.44, 26.98 ppm): 4 diagonal assignments: * HG LEU 80 - HG LEU 80 (0.42) kept HG LEU 73 - HG LEU 73 (0.24) kept HG LEU 40 - HG LEU 40 (0.24) kept HG12 ILE 19 - HG12 ILE 19 (0.12) kept Peak 1835 (2.14, 2.14, 31.53 ppm): 2 diagonal assignments: * HB3 GLU- 79 - HB3 GLU- 79 (1.00) kept HB2 GLN 90 - HB2 GLN 90 (0.23) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.53, residual support = 176.1: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.960% * 98.1280% (0.80 5.53 176.06) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 6.54 +/- 0.27 0.038% * 0.2334% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 13.93 +/- 1.11 0.000% * 0.1989% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.08 +/- 0.83 0.000% * 0.3978% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 18.31 +/- 1.21 0.000% * 0.3047% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 15.55 +/- 0.70 0.000% * 0.1106% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.81 +/- 1.06 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 16.23 +/- 0.40 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 20.53 +/- 0.34 0.000% * 0.3047% (0.69 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 21.22 +/- 0.86 0.000% * 0.1665% (0.38 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1859 (1.41, 1.41, 36.69 ppm): 1 diagonal assignment: * HB3 LYS+ 74 - HB3 LYS+ 74 (1.00) kept Peak 1861 (1.53, 1.53, 30.09 ppm): 2 diagonal assignments: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.03) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 211.1: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.997% * 98.7290% (1.00 5.08 211.11) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 10.85 +/- 0.24 0.002% * 0.1742% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 14.85 +/- 0.59 0.000% * 0.3852% (0.99 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 17.08 +/- 0.86 0.000% * 0.1892% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 16.37 +/- 0.73 0.000% * 0.1458% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 17.72 +/- 0.44 0.000% * 0.1598% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 16.32 +/- 0.39 0.000% * 0.0969% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 19.76 +/- 1.19 0.000% * 0.1199% (0.31 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 9.19 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 16.31 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 16.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 22.7: * O T HA ALA 57 - QB ALA 57 2.13 +/- 0.01 99.977% * 97.3811% (1.00 2.81 22.73) = 100.000% kept HA1 GLY 51 - QB ALA 57 9.79 +/- 0.31 0.011% * 0.6014% (0.87 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 10.11 +/- 0.48 0.009% * 0.1214% (0.18 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.88 +/- 0.16 0.001% * 0.2602% (0.38 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 14.19 +/- 0.62 0.001% * 0.1544% (0.22 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 17.14 +/- 0.59 0.000% * 0.4763% (0.69 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 20.73 +/- 0.25 0.000% * 0.5299% (0.76 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 18.98 +/- 0.39 0.000% * 0.2140% (0.31 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 19.08 +/- 0.58 0.000% * 0.1544% (0.22 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 24.05 +/- 2.38 0.000% * 0.1070% (0.15 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.26, 4.26, 57.40 ppm): 1 diagonal assignment: * HA ALA 57 - HA ALA 57 (1.00) kept Peak 1933 (0.79, 0.79, 15.02 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.79: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.998% * 96.3542% (1.00 2.81 9.79) = 100.000% kept HA ALA 57 - HA2 GLY 51 11.55 +/- 0.15 0.001% * 0.5951% (0.87 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 13.08 +/- 0.20 0.001% * 0.3339% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 16.58 +/- 0.25 0.000% * 0.6490% (0.95 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.39 +/- 0.21 0.000% * 0.2820% (0.41 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 19.59 +/- 0.26 0.000% * 0.3339% (0.49 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.56 +/- 0.20 0.000% * 0.4161% (0.61 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 31.51 +/- 0.26 0.000% * 0.6725% (0.98 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 23.41 +/- 0.37 0.000% * 0.1059% (0.15 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 36.73 +/- 2.42 0.000% * 0.2575% (0.38 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1942 (3.94, 3.94, 48.66 ppm): 1 diagonal assignment: * HA2 GLY 51 - HA2 GLY 51 (1.00) kept Peak 1975 (0.76, 0.76, 22.78 ppm): 3 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.01) kept Peak 1986 (2.86, 2.86, 38.12 ppm): 1 diagonal assignment: * HB3 ASN 35 - HB3 ASN 35 (1.00) kept Peak 2005 (2.11, 2.11, 32.16 ppm): 2 diagonal assignments: * HB VAL 24 - HB VAL 24 (1.00) kept HB2 PRO 68 - HB2 PRO 68 (0.51) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 65.6: * O T QG2 VAL 24 - QG1 VAL 24 2.06 +/- 0.04 99.999% * 98.6701% (1.00 2.70 65.63) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 16.14 +/- 0.92 0.000% * 0.1821% (0.25 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 20.44 +/- 1.27 0.000% * 0.7048% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 23.67 +/- 1.33 0.000% * 0.4430% (0.61 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2010 (4.81, 4.81, 72.92 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 16.64 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.41, residual support = 160.1: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.992% * 99.1421% (1.00 6.41 160.12) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.81 +/- 0.09 0.006% * 0.2855% (0.92 0.02 8.06) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 13.41 +/- 1.43 0.001% * 0.0427% (0.14 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 20.36 +/- 1.01 0.000% * 0.2124% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 20.35 +/- 0.87 0.000% * 0.1055% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.82 +/- 0.33 0.000% * 0.0212% (0.07 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 17.10 +/- 0.25 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 16.54 +/- 0.78 0.000% * 0.0166% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 16.41 +/- 0.48 0.000% * 0.0082% (0.03 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.15 +/- 0.56 0.000% * 0.0222% (0.07 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 25.57 +/- 0.48 0.000% * 0.0622% (0.20 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 28.65 +/- 0.81 0.000% * 0.0574% (0.19 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 154.9: * O QE LYS+ 33 - HG2 LYS+ 33 2.74 +/- 0.33 96.630% * 96.0733% (1.00 4.54 154.89) = 99.996% kept HB2 ASP- 78 - QG LYS+ 81 5.32 +/- 0.16 2.232% * 0.1311% (0.31 0.02 0.51) = 0.003% HB2 ASN 35 - HG2 LYS+ 33 7.36 +/- 0.51 0.334% * 0.1444% (0.34 0.02 0.67) = 0.001% HB2 ASP- 76 - QG LYS+ 81 6.52 +/- 0.46 0.624% * 0.0451% (0.11 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.25 +/- 0.48 0.046% * 0.4149% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.20 +/- 0.23 0.085% * 0.1392% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 13.81 +/- 1.67 0.008% * 0.1763% (0.42 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 11.62 +/- 1.02 0.020% * 0.0653% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 14.53 +/- 0.47 0.005% * 0.1986% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 16.75 +/- 1.16 0.003% * 0.3796% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 17.80 +/- 0.58 0.002% * 0.2907% (0.69 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.10 +/- 1.29 0.001% * 0.2567% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 18.80 +/- 1.25 0.001% * 0.2026% (0.48 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 20.57 +/- 1.41 0.001% * 0.2516% (0.59 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.65 +/- 1.21 0.002% * 0.0876% (0.21 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 20.95 +/- 0.82 0.001% * 0.2302% (0.54 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 18.47 +/- 0.54 0.001% * 0.0942% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 20.70 +/- 1.65 0.001% * 0.1660% (0.39 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 23.33 +/- 0.49 0.000% * 0.2738% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 22.58 +/- 1.06 0.000% * 0.1817% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.43 +/- 1.55 0.001% * 0.0571% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.18 +/- 0.44 0.001% * 0.0691% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 20.15 +/- 0.82 0.001% * 0.0396% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 26.84 +/- 0.50 0.000% * 0.0313% (0.07 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.55, 1.55, 25.23 ppm): 3 diagonal assignments: * HG2 LYS+ 33 - HG2 LYS+ 33 (1.00) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.40) kept Peak 2144 (1.55, 1.86, 32.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.68, residual support = 154.9: * O T HG2 LYS+ 33 - QB LYS+ 33 2.24 +/- 0.02 99.996% * 98.8292% (1.00 5.68 154.89) = 100.000% kept HG LEU 104 - QB LYS+ 33 14.00 +/- 0.44 0.002% * 0.1307% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 15.42 +/- 0.28 0.001% * 0.1832% (0.53 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 18.02 +/- 0.54 0.000% * 0.2908% (0.84 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 18.11 +/- 0.88 0.000% * 0.2661% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.99 +/- 0.73 0.000% * 0.1307% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 24.25 +/- 0.68 0.000% * 0.1695% (0.49 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 4.58, residual support = 209.2: * QE LYS+ 38 - HA LYS+ 38 4.59 +/- 0.07 63.746% * 98.9475% (1.00 4.58 209.30) = 99.932% kept QE LYS+ 99 - HA LYS+ 38 6.76 +/- 0.98 8.992% * 0.3874% (0.90 0.02 0.02) = 0.055% QE LYS+ 38 - HA GLU- 100 6.07 +/- 0.91 15.878% * 0.0261% (0.06 0.02 0.02) = 0.007% QE LYS+ 99 - HA GLU- 100 6.55 +/- 0.55 8.204% * 0.0234% (0.05 0.02 40.29) = 0.003% QE LYS+ 102 - HA LYS+ 38 11.76 +/- 1.15 0.261% * 0.3988% (0.92 0.02 0.02) = 0.002% QE LYS+ 102 - HA GLU- 100 8.22 +/- 0.76 2.543% * 0.0241% (0.06 0.02 0.02) = 0.001% HB2 PHE 97 - HA LYS+ 38 13.58 +/- 0.28 0.096% * 0.0855% (0.20 0.02 0.02) = 0.000% T HB3 TRP 27 - HA LYS+ 38 16.14 +/- 0.34 0.034% * 0.0962% (0.22 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.86 +/- 0.30 0.223% * 0.0052% (0.01 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 17.24 +/- 0.66 0.023% * 0.0058% (0.01 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2154 (3.02, 3.02, 42.83 ppm): 3 diagonal assignments: * QE LYS+ 38 - QE LYS+ 38 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.911, support = 4.6, residual support = 158.5: * O T QE LYS+ 65 - HG3 LYS+ 65 2.64 +/- 0.59 58.144% * 50.5320% (1.00 4.29 160.82) = 60.335% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.83 +/- 0.57 41.622% * 46.4060% (0.77 5.08 154.89) = 39.664% kept HB2 ASN 35 - HG3 LYS+ 33 6.93 +/- 0.38 0.202% * 0.1235% (0.52 0.02 0.67) = 0.001% HB2 ASN 28 - HG3 LYS+ 33 10.69 +/- 1.30 0.015% * 0.1965% (0.83 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 13.82 +/- 1.93 0.006% * 0.1164% (0.49 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 15.59 +/- 1.65 0.002% * 0.2114% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 14.36 +/- 0.88 0.003% * 0.0913% (0.39 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 17.48 +/- 1.15 0.001% * 0.1771% (0.75 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 18.14 +/- 1.25 0.001% * 0.1721% (0.73 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.59 +/- 1.09 0.001% * 0.2036% (0.86 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.51 +/- 0.86 0.000% * 0.1879% (0.80 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 20.83 +/- 1.60 0.000% * 0.1851% (0.79 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.10 +/- 0.82 0.001% * 0.0600% (0.25 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.60 +/- 1.14 0.001% * 0.0887% (0.38 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.55 +/- 0.50 0.000% * 0.0989% (0.42 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 20.55 +/- 0.82 0.000% * 0.0955% (0.41 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.01 +/- 0.98 0.000% * 0.2275% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.80 +/- 0.79 0.000% * 0.1430% (0.61 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.09 +/- 1.07 0.000% * 0.1918% (0.81 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 26.52 +/- 0.95 0.000% * 0.2176% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.75 +/- 1.18 0.000% * 0.0885% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 21.48 +/- 0.90 0.000% * 0.0371% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.63 +/- 1.08 0.000% * 0.0764% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.92 +/- 0.78 0.000% * 0.0720% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2177 (2.16, 2.16, 36.74 ppm): 1 diagonal assignment: * HG3 GLU- 29 - HG3 GLU- 29 (1.00) kept Peak 2178 (2.25, 2.16, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.58, residual support = 89.2: * O T HB2 GLU- 29 - HG3 GLU- 29 2.44 +/- 0.02 99.985% * 97.9031% (1.00 4.58 89.18) = 100.000% kept QG GLU- 14 - HG3 GLU- 29 12.86 +/- 1.56 0.006% * 0.1321% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 14.10 +/- 1.68 0.004% * 0.0847% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 15.51 +/- 0.86 0.002% * 0.1606% (0.38 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 16.46 +/- 0.96 0.001% * 0.1919% (0.45 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 16.80 +/- 0.73 0.001% * 0.1190% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 21.44 +/- 0.85 0.000% * 0.4195% (0.98 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 19.11 +/- 1.45 0.000% * 0.1606% (0.38 0.02 0.02) = 0.000% T QG GLN 90 - HG3 GLU- 29 22.50 +/- 0.74 0.000% * 0.1919% (0.45 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.72 +/- 0.73 0.000% * 0.2940% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 29.55 +/- 0.90 0.000% * 0.3427% (0.80 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 89.2: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 98.5095% (1.00 4.41 89.18) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 16.25 +/- 0.61 0.000% * 0.4310% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 18.22 +/- 0.59 0.000% * 0.2889% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 18.50 +/- 0.88 0.000% * 0.0994% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 26.99 +/- 0.99 0.000% * 0.2709% (0.61 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 23.63 +/- 0.68 0.000% * 0.1114% (0.25 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 27.87 +/- 0.74 0.000% * 0.2889% (0.65 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.8: * O T QG GLN 17 - HB3 GLN 17 2.42 +/- 0.08 99.981% * 97.6147% (0.76 4.31 83.80) = 100.000% kept T HB VAL 70 - HB3 GLN 17 10.32 +/- 0.46 0.017% * 0.4947% (0.84 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.39 +/- 0.40 0.001% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 17.85 +/- 0.95 0.001% * 0.3353% (0.57 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 19.78 +/- 0.62 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.15 +/- 1.22 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 20.16 +/- 0.42 0.000% * 0.2020% (0.34 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2193 (1.79, 1.79, 31.50 ppm): 1 diagonal assignment: * HB3 GLN 17 - HB3 GLN 17 (1.00) kept Peak 2195 (4.42, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.8: * O T HA GLN 17 - HB3 GLN 17 2.76 +/- 0.29 95.179% * 97.7367% (1.00 4.00 83.80) = 99.986% kept HA GLU- 15 - HB3 GLN 17 5.03 +/- 0.55 4.684% * 0.2767% (0.57 0.02 0.70) = 0.014% HA SER 13 - HB3 GLN 17 9.86 +/- 1.37 0.115% * 0.2767% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 13.95 +/- 0.40 0.007% * 0.2964% (0.61 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 13.46 +/- 0.61 0.007% * 0.2571% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.14 +/- 0.35 0.002% * 0.4844% (0.99 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 18.15 +/- 0.93 0.002% * 0.4887% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 15.81 +/- 0.56 0.003% * 0.1834% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.8: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.917% * 96.8891% (1.00 4.00 83.80) = 100.000% kept T QB GLU- 15 - HB3 GLN 17 6.21 +/- 0.35 0.054% * 0.4844% (1.00 0.02 0.70) = 0.000% T HB3 PRO 68 - HB3 GLN 17 8.30 +/- 1.23 0.011% * 0.3879% (0.80 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 8.10 +/- 0.69 0.012% * 0.2743% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 10.08 +/- 0.82 0.003% * 0.2358% (0.49 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 11.33 +/- 0.75 0.001% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.15 +/- 0.79 0.001% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.32 +/- 1.04 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 20.16 +/- 0.74 0.000% * 0.3134% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 24.38 +/- 0.37 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 20.04 +/- 0.54 0.000% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 23.06 +/- 0.98 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.857, support = 3.19, residual support = 45.5: * O T HB3 GLU- 14 - HA GLU- 14 2.84 +/- 0.17 62.935% * 65.4443% (1.00 2.96 45.03) = 77.246% kept O T HG3 MET 11 - HA MET 11 3.23 +/- 0.69 36.918% * 32.8622% (0.37 4.00 47.25) = 22.753% kept T HG3 MET 11 - HA GLU- 14 9.61 +/- 1.59 0.075% * 0.4187% (0.95 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 10.24 +/- 1.65 0.069% * 0.1737% (0.39 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 15.86 +/- 0.92 0.002% * 0.2154% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 21.88 +/- 0.62 0.000% * 0.3839% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 21.89 +/- 0.62 0.000% * 0.1231% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 21.74 +/- 1.64 0.000% * 0.0845% (0.19 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.42 +/- 1.73 0.000% * 0.1507% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 26.31 +/- 0.69 0.000% * 0.0683% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.02 +/- 3.24 0.000% * 0.0483% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 34.30 +/- 2.10 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 61.6: * O T HB2 MET 92 - HA MET 92 3.02 +/- 0.17 99.393% * 97.6040% (1.00 3.87 61.61) = 99.999% kept HB ILE 56 - HA MET 92 8.61 +/- 0.26 0.195% * 0.3468% (0.69 0.02 0.02) = 0.001% HB3 GLN 90 - HA MET 92 8.02 +/- 0.23 0.298% * 0.0999% (0.20 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 10.13 +/- 0.25 0.073% * 0.1404% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 11.54 +/- 0.36 0.034% * 0.1259% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.46 +/- 0.31 0.004% * 0.4776% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 17.43 +/- 0.19 0.003% * 0.4873% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 26.37 +/- 0.56 0.000% * 0.4218% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 20.44 +/- 0.22 0.001% * 0.0779% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 25.10 +/- 1.36 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 33.26 +/- 2.04 0.000% * 0.1404% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.23, residual support = 61.6: * O T HB3 MET 92 - HA MET 92 2.49 +/- 0.11 99.039% * 97.1824% (1.00 4.23 61.61) = 99.997% kept HG3 PRO 93 - HA MET 92 5.50 +/- 0.03 0.874% * 0.3511% (0.76 0.02 1.81) = 0.003% HD2 LYS+ 111 - HA MET 92 10.61 +/- 1.07 0.030% * 0.4503% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 11.41 +/- 0.96 0.014% * 0.3837% (0.84 0.02 0.02) = 0.000% QG1 ILE 56 - HA MET 92 9.38 +/- 0.29 0.037% * 0.0909% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 12.88 +/- 0.27 0.005% * 0.4434% (0.97 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 19.62 +/- 0.46 0.000% * 0.3679% (0.80 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 19.47 +/- 0.98 0.001% * 0.2601% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 22.80 +/- 0.48 0.000% * 0.3679% (0.80 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 24.73 +/- 0.42 0.000% * 0.1023% (0.22 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 61.6: * O T HG2 MET 92 - HA MET 92 2.89 +/- 0.26 98.413% * 96.5627% (1.00 2.49 61.61) = 99.991% kept HG2 PRO 52 - HA MET 92 6.00 +/- 0.20 1.443% * 0.5023% (0.65 0.02 0.02) = 0.008% QG GLU- 114 - HA MET 92 9.04 +/- 0.48 0.131% * 0.7696% (0.99 0.02 0.02) = 0.001% HB2 GLU- 79 - HA MET 92 13.14 +/- 0.25 0.013% * 0.7494% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 23.80 +/- 0.54 0.000% * 0.3481% (0.45 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 28.12 +/- 0.34 0.000% * 0.7765% (1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 29.86 +/- 2.17 0.000% * 0.2914% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.6: * O T HG3 MET 92 - HA MET 92 3.30 +/- 0.61 98.429% * 97.6880% (1.00 3.97 61.61) = 99.997% kept QG GLN 90 - HA MET 92 7.82 +/- 0.64 1.004% * 0.1679% (0.34 0.02 0.02) = 0.002% T HB2 ASP- 44 - HA MET 92 8.91 +/- 0.59 0.378% * 0.0974% (0.20 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 10.96 +/- 0.23 0.110% * 0.2787% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 13.55 +/- 0.29 0.030% * 0.3942% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 15.42 +/- 0.39 0.014% * 0.3382% (0.69 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 13.67 +/- 0.30 0.029% * 0.1369% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 21.34 +/- 0.51 0.002% * 0.4826% (0.98 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 24.40 +/- 0.65 0.001% * 0.2397% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 22.43 +/- 1.10 0.002% * 0.1096% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 21.00 +/- 1.03 0.002% * 0.0666% (0.14 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2226 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 2228 (2.04, 1.87, 37.27 ppm): 11 chemical-shift based assignments, quality = 0.87, support = 0.0188, residual support = 0.0188: HB VAL 108 - QB LYS+ 106 6.14 +/- 0.30 88.343% * 12.6890% (0.92 0.02 0.02) = 94.237% kept HB2 LYS+ 111 - QB LYS+ 106 9.58 +/- 0.59 6.916% * 3.0603% (0.22 0.02 0.02) = 1.779% HB2 PRO 93 - QB LYS+ 106 11.24 +/- 0.26 2.427% * 7.7823% (0.57 0.02 0.02) = 1.588% HB ILE 119 - QB LYS+ 106 12.92 +/- 0.23 1.036% * 13.7458% (1.00 0.02 0.02) = 1.197% HB3 GLU- 100 - QB LYS+ 106 15.03 +/- 0.44 0.437% * 13.6242% (0.99 0.02 0.02) = 0.500% T HB2 GLN 30 - QB LYS+ 106 16.14 +/- 0.40 0.283% * 13.7458% (1.00 0.02 0.02) = 0.327% HG3 GLN 30 - QB LYS+ 106 17.04 +/- 0.36 0.202% * 11.9235% (0.87 0.02 0.02) = 0.203% HB2 ARG+ 54 - QB LYS+ 106 19.53 +/- 0.26 0.088% * 11.9235% (0.87 0.02 0.02) = 0.089% HB3 PRO 68 - QB LYS+ 106 20.29 +/- 0.31 0.070% * 6.6908% (0.49 0.02 0.02) = 0.039% QB GLU- 15 - QB LYS+ 106 18.51 +/- 0.59 0.124% * 2.4073% (0.18 0.02 0.02) = 0.025% HB2 GLN 17 - QB LYS+ 106 20.09 +/- 0.26 0.074% * 2.4073% (0.18 0.02 0.02) = 0.015% Distance limit 3.75 A violated in 20 structures by 2.39 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 27.3: O HN ASP- 76 - HA VAL 75 2.22 +/- 0.05 99.748% * 99.5163% (0.76 4.64 27.33) = 99.999% kept HN HIS 22 - HA VAL 75 6.06 +/- 0.28 0.252% * 0.2731% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 17.01 +/- 0.25 0.000% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 83.3: O HN VAL 75 - HA VAL 75 2.94 +/- 0.00 99.513% * 99.5913% (0.90 5.14 83.34) = 99.998% kept HN ASP- 78 - HA VAL 75 7.13 +/- 0.14 0.487% * 0.4087% (0.95 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 17.2: HA PHE 45 - HB VAL 75 3.46 +/- 0.28 99.930% * 89.9031% (0.45 0.75 17.24) = 99.996% kept HA VAL 41 - HB VAL 75 11.79 +/- 0.59 0.068% * 5.1606% (0.97 0.02 0.02) = 0.004% HA HIS 122 - HB VAL 75 21.56 +/- 0.60 0.002% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 17.2: QD PHE 45 - HB VAL 75 3.28 +/- 0.25 99.997% * 98.4851% (0.87 2.00 17.24) = 100.000% kept HD2 HIS 122 - HB VAL 75 19.33 +/- 0.54 0.003% * 0.7802% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 23.74 +/- 0.94 0.001% * 0.7348% (0.65 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 0.02, residual support = 3.67: HZ2 TRP 27 - HB VAL 75 7.00 +/- 0.49 98.642% * 19.8169% (0.20 0.02 3.88) = 94.723% kept T HZ PHE 72 - HB VAL 75 14.41 +/- 0.69 1.358% * 80.1831% (0.80 0.02 0.02) = 5.277% kept Distance limit 4.48 A violated in 20 structures by 2.51 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.39, residual support = 83.3: O HN VAL 75 - HB VAL 75 2.75 +/- 0.44 99.431% * 99.7033% (0.99 4.39 83.34) = 99.998% kept HN ASP- 78 - HB VAL 75 7.59 +/- 0.45 0.569% * 0.2967% (0.65 0.02 0.02) = 0.002% Distance limit 3.56 A violated in 2 structures by 0.01 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 17.2: T QE PHE 45 - QG1 VAL 75 2.29 +/- 0.25 99.963% * 96.5153% (0.34 2.31 17.24) = 99.999% kept QD PHE 72 - QG1 VAL 75 9.85 +/- 0.80 0.032% * 1.2884% (0.53 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 13.28 +/- 0.99 0.005% * 2.1962% (0.90 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.2: QD PHE 45 - QG1 VAL 75 2.36 +/- 0.24 99.999% * 99.5615% (1.00 2.96 17.24) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 17.26 +/- 1.22 0.001% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 20.74 +/- 1.33 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 83.3: HN VAL 75 - QG1 VAL 75 3.34 +/- 0.73 91.884% * 99.5913% (0.90 5.14 83.34) = 99.964% kept HN ASP- 78 - QG1 VAL 75 5.56 +/- 0.49 8.116% * 0.4087% (0.95 0.02 0.02) = 0.036% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 27.3: HN ASP- 76 - QG1 VAL 75 3.00 +/- 0.54 99.197% * 99.1034% (0.41 4.97 27.33) = 99.998% kept HN HIS 22 - QG1 VAL 75 6.94 +/- 0.64 0.759% * 0.1920% (0.20 0.02 0.02) = 0.001% HN VAL 108 - QG1 VAL 75 12.96 +/- 0.88 0.044% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 2 structures by 0.05 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.51: HB2 CYS 21 - QG2 VAL 75 2.21 +/- 0.32 99.969% * 98.7151% (0.76 0.75 2.51) = 100.000% kept QE LYS+ 81 - QG2 VAL 75 9.28 +/- 0.60 0.030% * 0.6032% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - QG2 VAL 75 16.20 +/- 0.69 0.001% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.537, support = 0.921, residual support = 7.61: HZ3 TRP 27 - QG2 VAL 75 3.54 +/- 0.15 76.950% * 43.5715% (0.45 0.99 3.88) = 72.049% kept HZ PHE 45 - QG2 VAL 75 4.38 +/- 0.22 23.050% * 56.4285% (0.76 0.75 17.24) = 27.951% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.74, residual support = 17.2: QE PHE 45 - QG2 VAL 75 3.77 +/- 0.09 99.185% * 98.5390% (0.97 1.74 17.24) = 99.991% kept QD PHE 72 - QG2 VAL 75 8.61 +/- 0.22 0.723% * 1.1689% (1.00 0.02 0.02) = 0.009% HZ PHE 72 - QG2 VAL 75 12.12 +/- 0.31 0.093% * 0.2921% (0.25 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 1.18, residual support = 3.87: HE3 TRP 27 - QG2 VAL 75 2.47 +/- 0.16 97.587% * 92.2485% (0.80 1.18 3.88) = 99.956% kept HN THR 23 - QG2 VAL 75 4.77 +/- 0.29 2.001% * 1.8861% (0.97 0.02 0.02) = 0.042% HD2 HIS 22 - QG2 VAL 75 6.86 +/- 1.16 0.380% * 0.3868% (0.20 0.02 0.02) = 0.002% QE PHE 95 - QG2 VAL 75 10.40 +/- 0.50 0.021% * 1.9157% (0.98 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 VAL 75 12.00 +/- 0.13 0.008% * 0.6032% (0.31 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 75 14.82 +/- 0.28 0.002% * 1.2643% (0.65 0.02 0.02) = 0.000% QD PHE 55 - QG2 VAL 75 15.86 +/- 0.43 0.002% * 1.6953% (0.87 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.0, residual support = 83.3: HN VAL 75 - QG2 VAL 75 3.11 +/- 0.19 99.499% * 99.5802% (0.90 5.00 83.34) = 99.998% kept HN ASP- 78 - QG2 VAL 75 7.62 +/- 0.14 0.501% * 0.4198% (0.95 0.02 0.02) = 0.002% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 0.0196, residual support = 0.0196: HN VAL 43 - QG2 VAL 75 7.14 +/- 0.42 98.224% * 48.3894% (0.61 0.02 0.02) = 98.108% kept HN VAL 108 - QG2 VAL 75 13.96 +/- 0.42 1.776% * 51.6106% (0.65 0.02 0.02) = 1.892% Distance limit 4.38 A violated in 20 structures by 2.76 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.75, residual support = 36.0: O HN ASP- 76 - HB3 ASP- 76 3.04 +/- 0.24 99.998% * 97.1477% (0.15 3.75 35.97) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.11 +/- 0.30 0.002% * 2.8523% (0.84 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.7, residual support = 36.0: O HN ASP- 76 - HB2 ASP- 76 2.29 +/- 0.35 99.876% * 98.1911% (0.41 3.70 35.97) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.32 +/- 0.67 0.108% * 0.2556% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.51 +/- 0.26 0.001% * 0.9377% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 12.30 +/- 1.57 0.011% * 0.0381% (0.03 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 15.42 +/- 1.34 0.002% * 0.0792% (0.06 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 17.17 +/- 0.67 0.001% * 0.1950% (0.15 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 22.61 +/- 0.99 0.000% * 0.1399% (0.11 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 22.28 +/- 0.50 0.000% * 0.1104% (0.09 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 23.69 +/- 0.39 0.000% * 0.0531% (0.04 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 0.272, residual support = 0.272: HN LEU 80 - HA THR 77 3.99 +/- 0.11 99.782% * 76.9116% (0.38 0.27 0.27) = 99.974% kept HN CYSS 53 - HA THR 77 12.18 +/- 0.18 0.126% * 9.1440% (0.61 0.02 0.02) = 0.015% HN THR 26 - HA THR 77 13.07 +/- 0.27 0.082% * 9.7527% (0.65 0.02 0.02) = 0.010% HN ALA 34 - HA THR 77 18.97 +/- 0.25 0.009% * 4.1917% (0.28 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 7 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.6, residual support = 28.3: O HN ASP- 78 - HA THR 77 3.49 +/- 0.04 98.326% * 99.3381% (0.65 4.60 28.33) = 99.989% kept HN VAL 75 - HA THR 77 6.92 +/- 0.24 1.674% * 0.6619% (0.99 0.02 0.34) = 0.011% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2249 (9.29, 3.58, 65.17 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.03, residual support = 37.7: O HN THR 77 - HA THR 77 2.80 +/- 0.02 100.000% *100.0000% (0.53 4.03 37.74) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.74, residual support = 11.1: T QD PHE 45 - QG2 THR 77 2.21 +/- 0.24 100.000% *100.0000% (0.80 2.74 11.10) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.73, residual support = 12.3: HN THR 46 - QG2 THR 77 2.76 +/- 0.27 97.459% * 98.2295% (0.87 3.73 12.32) = 99.989% kept HN MET 92 - QG2 THR 77 5.26 +/- 0.14 2.419% * 0.4166% (0.69 0.02 0.02) = 0.011% HN LYS+ 74 - QG2 THR 77 8.65 +/- 0.21 0.113% * 0.5945% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 13.39 +/- 0.25 0.008% * 0.3191% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 27.14 +/- 1.85 0.000% * 0.4404% (0.73 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.03, residual support = 37.7: HN THR 77 - QG2 THR 77 2.00 +/- 0.17 100.000% *100.0000% (0.87 4.03 37.74) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.64, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 1.5, residual support = 8.14: HA ALA 20 - HB2 LYS+ 74 3.30 +/- 0.29 99.801% * 98.6222% (0.61 1.50 8.14) = 99.997% kept HA LEU 71 - HB2 LYS+ 74 9.46 +/- 0.24 0.199% * 1.3778% (0.64 0.02 0.02) = 0.003% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.14: HA ALA 20 - HB3 LYS+ 74 1.99 +/- 0.04 99.995% * 99.2963% (0.76 2.96 8.14) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 10.49 +/- 0.32 0.005% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.18, residual support = 176.1: O HA LYS+ 74 - HB3 LYS+ 74 3.01 +/- 0.03 99.963% * 99.6659% (0.80 6.18 176.06) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.66 +/- 0.24 0.018% * 0.2444% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 12.59 +/- 0.26 0.019% * 0.0897% (0.22 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 125.9: O T HA PRO 93 - HB2 PRO 93 2.73 +/- 0.00 99.998% * 99.9739% (0.49 5.98 125.88) = 100.000% kept T HA PRO 93 - HG3 GLN 30 16.12 +/- 0.21 0.002% * 0.0261% (0.04 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2257 (1.71, 1.36, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 1.81, residual support = 1.81: HB3 MET 92 - HB3 PRO 93 3.62 +/- 0.06 98.085% * 89.1922% (0.41 1.81 1.81) = 99.959% kept QG1 ILE 56 - HB3 PRO 93 7.37 +/- 0.30 1.432% * 2.1479% (0.90 0.02 0.02) = 0.035% HB ILE 89 - HB3 PRO 93 9.69 +/- 0.21 0.268% * 0.8989% (0.38 0.02 0.02) = 0.003% T HB2 LEU 73 - HB3 PRO 93 11.65 +/- 0.23 0.089% * 1.3559% (0.57 0.02 0.02) = 0.001% QD LYS+ 106 - HB3 PRO 93 13.72 +/- 1.05 0.039% * 1.8303% (0.76 0.02 0.02) = 0.001% T HD2 LYS+ 111 - HB3 PRO 93 12.41 +/- 0.87 0.079% * 0.7392% (0.31 0.02 0.02) = 0.001% QD LYS+ 99 - HB3 PRO 93 19.66 +/- 0.51 0.004% * 1.9178% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PRO 93 20.04 +/- 0.63 0.003% * 1.9178% (0.80 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.02, residual support = 125.9: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.816% * 98.1843% (0.80 6.02 125.88) = 99.999% kept HG3 PRO 52 - HB3 PRO 93 5.03 +/- 0.05 0.178% * 0.2798% (0.69 0.02 6.95) = 0.001% HB2 ARG+ 54 - HB3 PRO 93 10.29 +/- 0.46 0.003% * 0.1983% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HB3 PRO 93 11.16 +/- 0.30 0.002% * 0.1675% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 12.22 +/- 0.40 0.001% * 0.2798% (0.69 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 16.55 +/- 0.28 0.000% * 0.0907% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 16.64 +/- 0.46 0.000% * 0.0907% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 22.31 +/- 1.53 0.000% * 0.3113% (0.76 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 30.07 +/- 2.58 0.000% * 0.3262% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 25.35 +/- 0.24 0.000% * 0.0713% (0.18 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.13, residual support = 125.9: O HA PRO 93 - HB3 PRO 93 2.30 +/- 0.00 100.000% *100.0000% (0.92 5.13 125.88) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 6.79 +/- 0.21 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 4.47 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.13, residual support = 15.2: QD1 ILE 19 - HG2 GLN 30 3.76 +/- 0.03 96.695% * 96.3080% (0.95 2.13 15.21) = 99.978% kept QG1 VAL 43 - HG2 GLN 30 8.00 +/- 0.52 1.129% * 0.6552% (0.69 0.02 0.02) = 0.008% QG1 VAL 41 - HG2 GLN 30 7.79 +/- 0.46 1.330% * 0.4643% (0.49 0.02 0.02) = 0.007% QG2 VAL 18 - HG2 GLN 30 8.52 +/- 0.11 0.717% * 0.8554% (0.90 0.02 0.02) = 0.007% QG2 THR 46 - HG2 GLN 30 11.78 +/- 0.71 0.111% * 0.9205% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 15.78 +/- 0.48 0.018% * 0.7967% (0.84 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 4.71: T QG2 THR 26 - HG2 GLN 30 3.00 +/- 0.14 99.828% * 80.7705% (0.61 0.75 4.71) = 99.997% kept HB2 LYS+ 74 - HG2 GLN 30 9.02 +/- 0.25 0.140% * 1.2113% (0.34 0.02 0.02) = 0.002% T HD3 LYS+ 74 - HG2 GLN 30 12.23 +/- 0.19 0.023% * 2.0105% (0.57 0.02 0.02) = 0.001% HG LEU 104 - HG2 GLN 30 16.90 +/- 0.50 0.003% * 2.5787% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 18.16 +/- 1.15 0.002% * 2.4393% (0.69 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.45 +/- 0.67 0.001% * 3.5433% (1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.36 +/- 0.73 0.001% * 2.5787% (0.73 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 22.84 +/- 1.22 0.001% * 2.7139% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 24.17 +/- 0.65 0.000% * 2.1539% (0.61 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.9, residual support = 238.6: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.53 +/- 0.29 99.991% * 99.4325% (0.95 6.90 238.61) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.03 +/- 0.29 0.006% * 0.2941% (0.97 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.84 +/- 0.30 0.003% * 0.2733% (0.90 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2266 (3.47, 1.19, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 6.13, residual support = 238.6: O T HA LYS+ 112 - HB3 LYS+ 112 2.53 +/- 0.10 99.997% * 99.5320% (0.73 6.13 238.61) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 15.11 +/- 0.66 0.002% * 0.2005% (0.45 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 17.09 +/- 0.52 0.001% * 0.0996% (0.22 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 28.24 +/- 0.67 0.000% * 0.1679% (0.38 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2267 (8.49, 1.19, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 238.6: O HN LYS+ 112 - HB3 LYS+ 112 3.51 +/- 0.04 99.974% * 99.1194% (0.97 5.59 238.61) = 100.000% kept HN MET 92 - HB3 LYS+ 112 14.67 +/- 0.33 0.019% * 0.0818% (0.22 0.02 0.02) = 0.000% HN THR 46 - HB3 LYS+ 112 18.31 +/- 0.33 0.005% * 0.1379% (0.38 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 21.58 +/- 0.33 0.002% * 0.2942% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 36.69 +/- 2.81 0.000% * 0.3666% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 6.09, residual support = 238.6: O HN LYS+ 112 - HB2 LYS+ 112 2.40 +/- 0.18 99.946% * 98.7975% (0.84 6.09 238.61) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.60 +/- 0.34 0.052% * 0.1011% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.35 +/- 0.28 0.001% * 0.2737% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.47 +/- 0.23 0.001% * 0.1118% (0.29 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 22.95 +/- 1.44 0.000% * 0.2120% (0.55 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.54 +/- 0.36 0.000% * 0.1326% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 22.00 +/- 0.31 0.000% * 0.1200% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 37.87 +/- 2.84 0.000% * 0.2514% (0.65 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.76, residual support = 5.94: HA PHE 72 - HB VAL 42 2.73 +/- 0.35 99.683% * 99.2148% (0.85 2.76 5.94) = 99.999% kept HA MET 96 - HB VAL 42 7.84 +/- 0.27 0.313% * 0.1631% (0.19 0.02 0.02) = 0.001% HA PHE 72 - HB2 LYS+ 112 20.06 +/- 0.31 0.001% * 0.5069% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 15.87 +/- 0.33 0.003% * 0.1151% (0.14 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.25, residual support = 86.1: O HN VAL 42 - HB VAL 42 2.23 +/- 0.07 97.419% * 98.4552% (0.80 5.25 86.09) = 99.990% kept HN LEU 73 - HB VAL 42 4.19 +/- 0.33 2.488% * 0.3749% (0.80 0.02 3.00) = 0.010% HN ILE 19 - HB VAL 42 7.28 +/- 0.39 0.085% * 0.1129% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.38 +/- 0.39 0.006% * 0.2627% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.30 +/- 0.44 0.001% * 0.1854% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 20.23 +/- 0.27 0.000% * 0.2646% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.48 +/- 0.28 0.000% * 0.2646% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.84 +/- 0.38 0.000% * 0.0797% (0.17 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.451, support = 0.0185, residual support = 0.779: QD PHE 60 - HB VAL 42 6.48 +/- 0.36 25.563% * 18.0612% (0.66 0.02 1.13) = 62.534% kept QD PHE 55 - HB2 LYS+ 112 5.43 +/- 0.84 67.287% * 3.3007% (0.12 0.02 0.24) = 30.082% kept HN LYS+ 66 - HB VAL 42 9.32 +/- 0.35 2.887% * 6.5709% (0.24 0.02 0.02) = 2.570% QD PHE 60 - HB2 LYS+ 112 10.40 +/- 0.22 1.448% * 12.7462% (0.47 0.02 0.02) = 2.500% HE3 TRP 27 - HB VAL 42 9.48 +/- 0.56 2.628% * 5.8930% (0.22 0.02 0.02) = 2.098% HN LYS+ 81 - HB VAL 42 19.30 +/- 0.29 0.036% * 23.4241% (0.86 0.02 0.02) = 0.114% HN LYS+ 66 - HB2 LYS+ 112 17.21 +/- 0.39 0.072% * 4.6372% (0.17 0.02 0.02) = 0.045% QD PHE 55 - HB VAL 42 17.38 +/- 0.46 0.064% * 4.6770% (0.17 0.02 0.02) = 0.041% HN LYS+ 81 - HB2 LYS+ 112 26.22 +/- 0.42 0.005% * 16.5309% (0.61 0.02 0.02) = 0.012% HE3 TRP 27 - HB2 LYS+ 112 23.91 +/- 0.47 0.010% * 4.1588% (0.15 0.02 0.02) = 0.005% Distance limit 4.40 A violated in 16 structures by 0.70 A, eliminated. Peak unassigned. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 0.903, residual support = 5.94: T QD PHE 72 - HB VAL 42 2.72 +/- 0.38 91.782% * 30.8478% (0.46 0.87 5.94) = 83.846% kept HZ PHE 72 - HB VAL 42 4.24 +/- 0.30 8.141% * 67.0022% (0.78 1.10 5.94) = 16.153% kept QE PHE 45 - HB VAL 42 9.43 +/- 0.26 0.071% * 0.4624% (0.30 0.02 0.02) = 0.001% HZ PHE 72 - HB2 LYS+ 112 16.69 +/- 0.37 0.002% * 0.8580% (0.55 0.02 0.02) = 0.000% T QD PHE 72 - HB2 LYS+ 112 16.12 +/- 0.32 0.003% * 0.5033% (0.32 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 18.00 +/- 0.38 0.001% * 0.3263% (0.21 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.46 +/- 0.20 99.984% * 95.0954% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 10.61 +/- 0.67 0.016% * 4.9046% (1.00 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.85 +/- 0.20 99.965% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 10.79 +/- 0.30 0.035% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.71, residual support = 5.15: O HN SER 13 - HA ALA 12 2.44 +/- 0.16 99.998% * 99.8136% (0.84 1.71 5.15) = 100.000% kept HN VAL 18 - HA ALA 12 15.41 +/- 1.31 0.002% * 0.1864% (0.13 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.38, residual support = 12.3: O HN ALA 12 - HA ALA 12 2.67 +/- 0.30 99.998% * 98.8498% (0.85 2.38 12.32) = 100.000% kept HN ASN 35 - HA ALA 12 19.03 +/- 2.64 0.001% * 0.5141% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 26.62 +/- 1.43 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 31.87 +/- 1.38 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.3, residual support = 12.3: O HN ALA 12 - QB ALA 12 2.64 +/- 0.29 99.996% * 97.6951% (0.46 2.30 12.32) = 100.000% kept HN ASN 35 - QB ALA 12 16.19 +/- 2.29 0.003% * 1.6108% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 19.75 +/- 1.50 0.001% * 0.3056% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 21.45 +/- 1.85 0.000% * 0.3885% (0.21 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 12.1: O HN ALA 12 - HA MET 11 2.60 +/- 0.12 99.760% * 97.5787% (0.65 3.48 12.14) = 99.999% kept HN ALA 12 - HA GLU- 14 7.74 +/- 0.98 0.237% * 0.2200% (0.25 0.02 0.02) = 0.001% HN ASN 35 - HA GLU- 14 16.06 +/- 0.84 0.002% * 0.0757% (0.09 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 20.82 +/- 2.84 0.001% * 0.1930% (0.22 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 21.65 +/- 0.53 0.000% * 0.2723% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 28.85 +/- 1.56 0.000% * 0.6940% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 26.53 +/- 0.69 0.000% * 0.2723% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 34.11 +/- 2.30 0.000% * 0.6940% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.58, residual support = 12.1: HN ALA 12 - HG3 MET 11 3.70 +/- 0.36 96.997% * 98.7286% (0.97 3.58 12.14) = 99.994% kept HN ALA 12 - HB3 GLU- 14 8.52 +/- 1.69 2.963% * 0.1959% (0.34 0.02 0.02) = 0.006% HN ASN 35 - HB3 GLU- 14 15.03 +/- 1.64 0.031% * 0.1149% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 21.46 +/- 3.07 0.004% * 0.3237% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 21.22 +/- 1.13 0.003% * 0.0834% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 28.83 +/- 1.54 0.000% * 0.2350% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 26.62 +/- 1.08 0.001% * 0.0834% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 33.66 +/- 2.36 0.000% * 0.2350% (0.41 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 6.66: O HN GLU- 14 - HA SER 13 2.42 +/- 0.14 99.972% * 92.1844% (0.92 2.11 6.66) = 100.000% kept HN GLN 30 - HA SER 37 12.56 +/- 0.29 0.005% * 0.4055% (0.43 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 15.27 +/- 2.65 0.003% * 0.7589% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 12.87 +/- 0.40 0.005% * 0.3678% (0.39 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 14.12 +/- 1.77 0.004% * 0.4675% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 13.68 +/- 0.15 0.003% * 0.4165% (0.44 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.23 +/- 1.32 0.001% * 0.4593% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 16.95 +/- 2.79 0.001% * 0.2925% (0.31 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 16.91 +/- 0.18 0.001% * 0.4593% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.26 +/- 0.33 0.003% * 0.1563% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 18.73 +/- 2.01 0.001% * 0.4055% (0.43 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 20.40 +/- 0.98 0.000% * 0.7589% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 19.87 +/- 0.20 0.000% * 0.4165% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 22.42 +/- 1.45 0.000% * 0.6882% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 17.98 +/- 0.28 0.001% * 0.1770% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 22.96 +/- 1.34 0.000% * 0.5295% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 24.12 +/- 0.46 0.000% * 0.3678% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 29.10 +/- 2.30 0.000% * 0.6882% (0.73 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.93, 4.41, 58.75 ppm): 9 chemical-shift based assignments, quality = 0.519, support = 0.0159, residual support = 0.0159: HN ILE 19 - HA SER 13 13.07 +/- 1.59 15.142% * 21.8157% (0.99 0.02 0.02) = 29.716% kept HN ILE 19 - HA THR 46 12.20 +/- 0.28 18.465% * 13.2032% (0.60 0.02 0.02) = 21.931% kept HN LEU 73 - HA THR 46 11.28 +/- 0.20 29.451% * 7.5418% (0.34 0.02 0.02) = 19.980% kept HN VAL 42 - HA SER 37 12.88 +/- 0.17 13.243% * 6.6588% (0.30 0.02 0.02) = 7.932% kept HN VAL 42 - HA THR 46 14.23 +/- 0.11 7.255% * 7.5418% (0.34 0.02 0.02) = 4.922% HN LEU 73 - HA SER 13 15.96 +/- 1.55 4.110% * 12.4613% (0.57 0.02 0.02) = 4.607% HN VAL 42 - HA SER 13 15.97 +/- 1.25 3.911% * 12.4613% (0.57 0.02 0.02) = 4.384% HN ILE 19 - HA SER 37 16.26 +/- 0.40 3.295% * 11.6574% (0.53 0.02 0.02) = 3.455% HN LEU 73 - HA SER 37 15.10 +/- 0.28 5.127% * 6.6588% (0.30 0.02 0.02) = 3.071% Distance limit 3.84 A violated in 20 structures by 5.76 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.42, residual support = 25.4: O HN SER 37 - HB3 SER 37 2.61 +/- 0.14 99.980% * 97.3408% (0.83 3.42 25.44) = 100.000% kept HN SER 37 - QB SER 13 13.40 +/- 3.03 0.015% * 0.4360% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 15.69 +/- 1.89 0.003% * 0.1651% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.93 +/- 0.46 0.001% * 0.2158% (0.31 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 22.33 +/- 0.61 0.000% * 0.5635% (0.82 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 23.22 +/- 0.81 0.000% * 0.4802% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 23.52 +/- 1.15 0.000% * 0.3674% (0.53 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 26.08 +/- 2.02 0.000% * 0.4312% (0.63 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.662, support = 0.0182, residual support = 0.0182: HA PHE 59 - HB3 GLU- 14 21.14 +/- 1.04 41.024% * 22.8936% (0.69 0.02 0.02) = 51.014% kept HA TRP 87 - HB3 GLU- 14 25.31 +/- 1.46 14.450% * 33.2545% (1.00 0.02 0.02) = 26.101% kept HA LEU 104 - HB3 GLU- 14 23.92 +/- 1.10 20.137% * 12.5086% (0.38 0.02 0.02) = 13.682% kept HA PHE 59 - HG3 MET 11 27.30 +/- 2.87 11.156% * 8.1279% (0.24 0.02 0.02) = 4.925% HA TRP 87 - HG3 MET 11 33.37 +/- 2.22 2.823% * 11.8063% (0.35 0.02 0.02) = 1.810% HA LEU 104 - HG3 MET 11 30.42 +/- 1.73 4.945% * 4.4409% (0.13 0.02 0.02) = 1.193% HA ASP- 113 - HB3 GLU- 14 30.99 +/- 0.95 4.078% * 5.1424% (0.15 0.02 0.02) = 1.139% HA ASP- 113 - HG3 MET 11 37.66 +/- 2.59 1.389% * 1.8257% (0.05 0.02 0.02) = 0.138% Distance limit 3.98 A violated in 20 structures by 15.09 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.76, residual support = 45.0: O HN GLU- 14 - HB3 GLU- 14 3.02 +/- 0.39 99.413% * 97.8218% (0.92 3.76 45.03) = 99.999% kept HN GLU- 14 - HG3 MET 11 8.87 +/- 1.39 0.557% * 0.1847% (0.33 0.02 0.02) = 0.001% HN GLN 30 - HB3 GLU- 14 12.96 +/- 1.62 0.022% * 0.1923% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 18.54 +/- 1.46 0.003% * 0.5586% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 20.71 +/- 1.36 0.001% * 0.5636% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 20.67 +/- 2.99 0.003% * 0.0683% (0.12 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 25.02 +/- 1.78 0.000% * 0.1983% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 27.43 +/- 1.90 0.000% * 0.2001% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.32 +/- 1.54 0.000% * 0.1567% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 34.45 +/- 2.54 0.000% * 0.0556% (0.10 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.76, residual support = 45.0: O HN GLU- 14 - HB2 GLU- 14 3.01 +/- 0.58 99.462% * 96.8582% (0.49 3.76 45.03) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.93 +/- 1.56 0.517% * 0.1929% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 15.15 +/- 1.21 0.011% * 0.4351% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 18.73 +/- 1.56 0.004% * 0.6847% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 20.86 +/- 1.02 0.002% * 0.7685% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 21.18 +/- 2.92 0.001% * 0.1629% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 24.97 +/- 2.41 0.001% * 0.2564% (0.24 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 21.39 +/- 0.55 0.001% * 0.1007% (0.10 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 27.19 +/- 1.94 0.000% * 0.2878% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 28.60 +/- 0.28 0.000% * 0.1130% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 29.28 +/- 1.15 0.000% * 0.0758% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 31.60 +/- 0.43 0.000% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 7.63: O HN GLY 16 - HA GLU- 15 2.57 +/- 0.12 99.986% * 96.9684% (0.97 2.60 7.63) = 100.000% kept HN GLY 16 - HA LEU 40 11.91 +/- 0.43 0.011% * 0.6027% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 19.19 +/- 0.46 0.001% * 0.5000% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 16.06 +/- 0.47 0.002% * 0.1382% (0.18 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.49 +/- 0.31 0.000% * 0.4289% (0.56 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 23.96 +/- 0.51 0.000% * 0.6183% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.94 +/- 0.37 0.000% * 0.5304% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 21.40 +/- 0.53 0.000% * 0.0983% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 26.09 +/- 0.46 0.000% * 0.1146% (0.15 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.39, residual support = 87.2: O HN ASN 28 - HA ASN 28 2.78 +/- 0.01 99.999% * 99.6031% (0.84 5.39 87.19) = 100.000% kept HN ASN 69 - HA ASN 28 19.25 +/- 0.45 0.001% * 0.3969% (0.90 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.56, residual support = 17.5: T HB2 LEU 31 - HA ASN 28 2.60 +/- 0.13 99.697% * 84.4213% (0.38 2.56 17.52) = 99.997% kept HB3 LEU 73 - HA ASN 28 7.66 +/- 0.39 0.164% * 0.6605% (0.38 0.02 0.02) = 0.001% T QB ALA 84 - HA ASN 28 11.06 +/- 0.26 0.018% * 1.7560% (1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASN 28 11.20 +/- 0.85 0.018% * 1.6984% (0.97 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 10.13 +/- 0.27 0.030% * 0.9259% (0.53 0.02 1.45) = 0.000% HG3 LYS+ 33 - HA ASN 28 9.50 +/- 1.18 0.061% * 0.4388% (0.25 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ASN 28 14.96 +/- 0.51 0.003% * 1.3450% (0.76 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 13.63 +/- 0.62 0.005% * 0.5432% (0.31 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 18.72 +/- 0.52 0.001% * 1.7599% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 17.57 +/- 0.83 0.001% * 1.0674% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 18.03 +/- 1.55 0.001% * 0.7235% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 20.22 +/- 0.70 0.000% * 1.1385% (0.65 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 25.65 +/- 0.99 0.000% * 1.5783% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.33 +/- 0.99 0.000% * 0.5432% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 25.64 +/- 0.91 0.000% * 0.5432% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 29.34 +/- 0.64 0.000% * 0.8566% (0.49 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 17.5: HG LEU 31 - HA ASN 28 3.06 +/- 0.40 99.037% * 97.1720% (0.61 3.00 17.52) = 99.992% kept QD2 LEU 73 - HA ASN 28 7.31 +/- 0.32 0.960% * 0.8162% (0.76 0.02 0.02) = 0.008% QD1 ILE 56 - HA ASN 28 19.51 +/- 0.46 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 23.28 +/- 0.87 0.001% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 25.86 +/- 0.56 0.000% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2293 (8.65, 3.96, 45.84 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 5.2: O HN GLY 16 - HA2 GLY 16 2.90 +/- 0.01 99.999% * 98.8279% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.28 +/- 0.54 0.000% * 0.6309% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.76 +/- 0.35 0.000% * 0.5412% (0.69 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 18.2: O HN GLN 17 - HA2 GLY 16 3.48 +/- 0.02 99.451% * 97.5813% (0.65 3.48 18.18) = 99.998% kept HD21 ASN 69 - HA2 GLY 16 8.92 +/- 1.14 0.484% * 0.3889% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA2 GLY 16 12.06 +/- 0.49 0.059% * 0.4223% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 22.83 +/- 0.32 0.001% * 0.6947% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.27 +/- 0.28 0.003% * 0.1339% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 25.83 +/- 0.26 0.001% * 0.4223% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 26.44 +/- 0.26 0.001% * 0.3567% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2295 (7.70, 4.04, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 18.2: O HN GLN 17 - HA1 GLY 16 3.21 +/- 0.02 99.243% * 97.5813% (0.65 3.48 18.18) = 99.997% kept HD21 ASN 69 - HA1 GLY 16 7.75 +/- 1.01 0.696% * 0.3889% (0.45 0.02 0.02) = 0.003% HN ALA 61 - HA1 GLY 16 11.18 +/- 0.46 0.057% * 0.4223% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 21.38 +/- 0.35 0.001% * 0.6947% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.71 +/- 0.30 0.003% * 0.1339% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 24.56 +/- 0.30 0.000% * 0.4223% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 25.08 +/- 0.29 0.000% * 0.3567% (0.41 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2296 (8.64, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.6, residual support = 5.2: O HN GLY 16 - HA1 GLY 16 2.30 +/- 0.01 100.000% * 97.5114% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 20.76 +/- 0.54 0.000% * 0.4520% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.87 +/- 0.38 0.000% * 1.3223% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 21.33 +/- 0.47 0.000% * 0.2623% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 25.36 +/- 0.36 0.000% * 0.4520% (0.34 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2297 (1.80, 2.21, 33.80 ppm): 18 chemical-shift based assignments, quality = 0.584, support = 4.31, residual support = 83.8: O T HB3 GLN 17 - QG GLN 17 2.42 +/- 0.08 98.841% * 96.7276% (0.58 4.31 83.80) = 99.996% kept QB LYS+ 65 - QG GLN 17 6.78 +/- 1.41 0.446% * 0.5664% (0.74 0.02 0.02) = 0.003% HB2 LEU 71 - HB VAL 70 6.47 +/- 0.19 0.273% * 0.1178% (0.15 0.02 31.16) = 0.000% HB2 LEU 71 - QG GLN 17 9.45 +/- 1.26 0.042% * 0.5753% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.99 +/- 0.22 0.174% * 0.0494% (0.06 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.78 +/- 0.80 0.026% * 0.2413% (0.31 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.72 +/- 0.25 0.046% * 0.1160% (0.15 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 8.04 +/- 0.67 0.086% * 0.0300% (0.04 0.02 2.74) = 0.000% T HB3 GLN 17 - HB VAL 70 10.32 +/- 0.46 0.017% * 0.0919% (0.12 0.02 0.02) = 0.000% HB VAL 41 - QG GLN 17 12.74 +/- 1.32 0.006% * 0.1463% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.31 +/- 0.65 0.034% * 0.0185% (0.02 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 15.77 +/- 0.45 0.001% * 0.4031% (0.52 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.90 +/- 0.79 0.003% * 0.1078% (0.14 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.90 +/- 0.97 0.000% * 0.5263% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 17.00 +/- 1.15 0.001% * 0.0906% (0.12 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 13.18 +/- 0.80 0.004% * 0.0185% (0.02 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 16.87 +/- 0.40 0.001% * 0.0826% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 19.04 +/- 1.04 0.000% * 0.0906% (0.12 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 5.63, residual support = 83.8: HN GLN 17 - QG GLN 17 3.00 +/- 0.60 92.776% * 98.1192% (0.49 5.63 83.80) = 99.995% kept HD21 ASN 69 - HB VAL 70 5.36 +/- 0.89 6.174% * 0.0495% (0.07 0.02 28.00) = 0.003% HN ALA 61 - QG GLN 17 9.71 +/- 1.08 0.234% * 0.2622% (0.37 0.02 0.02) = 0.001% HN GLN 17 - HB VAL 70 7.50 +/- 0.36 0.692% * 0.0714% (0.10 0.02 0.02) = 0.001% HD21 ASN 69 - QG GLN 17 11.03 +/- 0.73 0.059% * 0.2415% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.86 +/- 0.35 0.041% * 0.0537% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 19.46 +/- 0.79 0.002% * 0.4313% (0.61 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.73 +/- 1.45 0.007% * 0.0831% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 16.09 +/- 0.42 0.006% * 0.0884% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.34 +/- 0.94 0.001% * 0.2622% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 21.89 +/- 0.36 0.001% * 0.2215% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 20.15 +/- 0.42 0.002% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.20 +/- 0.49 0.004% * 0.0170% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 21.07 +/- 0.39 0.001% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.81, residual support = 51.3: HN VAL 18 - QG GLN 17 3.43 +/- 0.14 99.450% * 99.7451% (0.76 5.81 51.26) = 100.000% kept HN SER 13 - QG GLN 17 9.49 +/- 1.05 0.302% * 0.0766% (0.17 0.02 0.02) = 0.000% HN VAL 18 - HB VAL 70 9.67 +/- 0.32 0.211% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.13 +/- 1.54 0.017% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 15.61 +/- 1.06 0.012% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 16.83 +/- 0.38 0.007% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.3, residual support = 83.8: O HN GLN 17 - HB3 GLN 17 3.04 +/- 0.32 99.908% * 98.3985% (0.65 5.30 83.80) = 100.000% kept HN ALA 61 - HB3 GLN 17 11.09 +/- 0.59 0.060% * 0.2796% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 12.44 +/- 0.69 0.025% * 0.2575% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.38 +/- 0.61 0.004% * 0.0886% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 21.81 +/- 0.54 0.001% * 0.4600% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 23.93 +/- 0.43 0.000% * 0.2796% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.65 +/- 0.29 0.000% * 0.2362% (0.41 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 51.3: HN VAL 18 - HB3 GLN 17 3.72 +/- 0.02 99.738% * 99.8372% (1.00 5.47 51.26) = 100.000% kept HN SER 13 - HB3 GLN 17 10.58 +/- 1.20 0.250% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 16.79 +/- 0.77 0.012% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.8: O T HB3 GLN 17 - HA GLN 17 2.76 +/- 0.29 98.389% * 97.1413% (0.76 4.00 83.80) = 99.990% kept QB LYS+ 65 - HA GLN 17 5.97 +/- 0.44 1.445% * 0.6134% (0.97 0.02 0.02) = 0.009% HB2 LEU 71 - HA GLN 17 10.05 +/- 0.33 0.050% * 0.6230% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HA GLN 17 8.99 +/- 0.26 0.100% * 0.2613% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 13.34 +/- 0.68 0.009% * 0.1585% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 15.79 +/- 0.31 0.003% * 0.4366% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 20.95 +/- 0.70 0.001% * 0.5700% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 17.54 +/- 0.70 0.002% * 0.0981% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 19.71 +/- 0.86 0.001% * 0.0981% (0.15 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.8: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.801% * 86.6210% (0.18 4.00 83.80) = 99.998% kept QB LYS+ 65 - HB3 PRO 68 6.50 +/- 0.98 0.052% * 1.3722% (0.59 0.02 0.02) = 0.001% T HB3 GLN 17 - QB GLU- 15 6.21 +/- 0.35 0.054% * 0.4861% (0.21 0.02 0.70) = 0.000% HB2 LEU 71 - QB GLU- 15 6.96 +/- 0.70 0.031% * 0.6235% (0.27 0.02 0.02) = 0.000% T HB3 GLN 17 - HB3 PRO 68 8.30 +/- 1.23 0.011% * 1.0867% (0.46 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 PRO 68 7.32 +/- 0.39 0.020% * 0.5846% (0.25 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 8.00 +/- 0.42 0.012% * 0.5469% (0.23 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 8.81 +/- 0.41 0.006% * 0.6139% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.17 +/- 0.36 0.002% * 1.3937% (0.59 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 10.57 +/- 0.39 0.002% * 0.5555% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 9.84 +/- 0.39 0.003% * 0.2615% (0.11 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 10.60 +/- 1.30 0.003% * 0.1586% (0.07 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 11.30 +/- 0.24 0.001% * 0.2330% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 14.43 +/- 0.88 0.000% * 0.3546% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 17.45 +/- 1.15 0.000% * 0.5705% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 20.00 +/- 0.86 0.000% * 1.2752% (0.54 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 14.03 +/- 0.75 0.000% * 0.1413% (0.06 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 16.49 +/- 0.33 0.000% * 0.3893% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 13.98 +/- 0.95 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 16.01 +/- 0.79 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 21.09 +/- 0.83 0.000% * 0.9767% (0.42 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 19.50 +/- 0.46 0.000% * 0.4369% (0.19 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 22.24 +/- 0.69 0.000% * 0.5083% (0.22 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 17.68 +/- 1.01 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.60 +/- 0.86 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 19.12 +/- 0.67 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 20.89 +/- 0.87 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 34.2: O HA PRO 68 - HB3 PRO 68 2.41 +/- 0.19 93.399% * 99.4311% (0.19 2.96 34.24) = 99.979% kept HA PRO 68 - QB GLU- 15 4.01 +/- 0.58 6.537% * 0.3008% (0.08 0.02 0.02) = 0.021% HA PRO 68 - HB2 GLN 17 8.32 +/- 0.79 0.064% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.3: HN VAL 18 - HB2 GLN 17 2.30 +/- 0.02 99.601% * 97.9601% (0.24 5.47 51.26) = 99.999% kept HN SER 13 - QB GLU- 15 6.90 +/- 1.15 0.315% * 0.0897% (0.06 0.02 0.02) = 0.000% HN VAL 18 - QB GLU- 15 8.15 +/- 0.23 0.051% * 0.4018% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 10.04 +/- 1.14 0.017% * 0.8982% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 11.94 +/- 1.44 0.007% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 11.82 +/- 1.06 0.007% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.58 +/- 0.51 0.002% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 16.32 +/- 0.28 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 20.93 +/- 0.60 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 51.3: O HN VAL 18 - HA GLN 17 2.59 +/- 0.01 99.999% * 99.7203% (0.84 5.47 51.26) = 100.000% kept HN GLU- 29 - HA GLN 17 17.34 +/- 0.16 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 23.95 +/- 0.28 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.987, residual support = 1.97: T QB ALA 64 - HA GLN 17 3.07 +/- 0.04 99.745% * 96.3314% (0.69 0.99 1.97) = 99.996% kept T QG1 VAL 42 - HA GLN 17 8.44 +/- 0.54 0.249% * 1.3830% (0.49 0.02 0.02) = 0.004% T QB ALA 47 - HA GLN 17 16.75 +/- 0.30 0.004% * 1.7233% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 18.84 +/- 0.81 0.002% * 0.5623% (0.20 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 79.8: O HN VAL 18 - HB VAL 18 2.12 +/- 0.03 99.999% * 99.6934% (0.84 4.99 79.82) = 100.000% kept HN GLU- 29 - HB VAL 18 15.87 +/- 0.16 0.001% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.57 +/- 0.34 0.000% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 2.25: T HB2 PHE 72 - HA VAL 18 2.08 +/- 0.12 99.773% * 93.8177% (0.49 0.75 2.25) = 99.988% kept HA ALA 64 - HA VAL 18 5.80 +/- 0.12 0.227% * 5.0380% (0.98 0.02 4.09) = 0.012% T HB3 ASN 35 - HA VAL 18 17.35 +/- 0.46 0.000% * 1.1443% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.72, residual support = 25.5: O HN ILE 19 - HA VAL 18 2.27 +/- 0.01 99.315% * 98.8077% (0.73 4.72 25.47) = 99.996% kept HN LEU 73 - HA VAL 18 5.34 +/- 0.18 0.591% * 0.5320% (0.92 0.02 0.02) = 0.003% HN VAL 42 - HA VAL 18 7.25 +/- 0.19 0.094% * 0.5320% (0.92 0.02 0.02) = 0.001% HN LYS+ 106 - HA VAL 18 17.42 +/- 0.29 0.000% * 0.1283% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.46, 0.86, 22.91 ppm): 11 chemical-shift based assignments, quality = 0.427, support = 0.0169, residual support = 0.0169: HG LEU 73 - QG1 VAL 18 6.47 +/- 0.29 20.007% * 8.7275% (0.61 0.02 0.02) = 35.460% kept QB ALA 61 - QG1 VAL 18 5.49 +/- 0.38 52.749% * 2.2202% (0.15 0.02 0.02) = 23.784% kept HG LEU 67 - QG1 VAL 18 8.26 +/- 0.61 5.175% * 14.3572% (1.00 0.02 0.02) = 15.088% kept HB3 LEU 67 - QG1 VAL 18 7.03 +/- 0.65 13.803% * 3.5880% (0.25 0.02 0.02) = 10.058% kept HG LEU 40 - QG1 VAL 18 10.10 +/- 0.88 1.595% * 14.2618% (0.99 0.02 0.02) = 4.621% QG LYS+ 66 - QG1 VAL 18 8.75 +/- 0.40 3.156% * 5.9156% (0.41 0.02 0.02) = 3.791% HB3 LEU 115 - QG1 VAL 18 10.28 +/- 0.46 1.253% * 14.2618% (0.99 0.02 0.02) = 3.629% HB3 LEU 40 - QG1 VAL 18 10.17 +/- 0.71 1.404% * 6.4511% (0.45 0.02 0.02) = 1.839% HG LEU 115 - QG1 VAL 18 11.96 +/- 1.06 0.585% * 9.8840% (0.69 0.02 0.02) = 1.173% QB ALA 120 - QG1 VAL 18 13.59 +/- 0.26 0.226% * 9.8840% (0.69 0.02 0.02) = 0.453% HG2 LYS+ 102 - QG1 VAL 18 17.87 +/- 1.07 0.049% * 10.4487% (0.73 0.02 0.02) = 0.104% Distance limit 3.28 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 2312 (1.29, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 9.38: T QB ALA 34 - QG1 VAL 41 1.91 +/- 0.25 99.865% * 94.2977% (0.49 2.96 9.38) = 100.000% kept QG2 ILE 56 - QG2 VAL 18 7.54 +/- 0.35 0.037% * 0.3091% (0.24 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 8.79 +/- 0.26 0.014% * 0.6073% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 8.06 +/- 0.72 0.021% * 0.2295% (0.18 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 10.52 +/- 0.27 0.005% * 0.8364% (0.64 0.02 0.02) = 0.000% T QB ALA 34 - QG2 VAL 18 9.67 +/- 0.11 0.008% * 0.4874% (0.37 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 11.38 +/- 0.55 0.004% * 0.7947% (0.61 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.17 +/- 0.39 0.002% * 1.0944% (0.84 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 11.16 +/- 0.37 0.004% * 0.3267% (0.25 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.11 +/- 0.34 0.027% * 0.0343% (0.03 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 13.06 +/- 0.47 0.002% * 0.4044% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 14.48 +/- 0.24 0.001% * 0.2497% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 10.63 +/- 0.93 0.007% * 0.0123% (0.01 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 11.90 +/- 0.35 0.002% * 0.0175% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 18.32 +/- 0.27 0.000% * 0.1754% (0.13 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 14.66 +/- 0.16 0.001% * 0.0427% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 14.37 +/- 0.22 0.001% * 0.0217% (0.02 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 19.37 +/- 0.36 0.000% * 0.0588% (0.04 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.86, residual support = 71.8: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.01 91.415% * 93.3848% (0.84 3.86 71.76) = 99.993% kept HB2 LEU 71 - QG1 VAL 41 4.78 +/- 0.18 0.748% * 0.3982% (0.69 0.02 2.75) = 0.003% QB LYS+ 102 - QD2 LEU 104 3.56 +/- 0.61 7.043% * 0.0260% (0.04 0.02 0.18) = 0.002% HG12 ILE 103 - QG1 VAL 41 6.50 +/- 0.52 0.129% * 0.3982% (0.69 0.02 0.02) = 0.001% QB LYS+ 102 - QG1 VAL 41 8.01 +/- 0.88 0.041% * 0.4843% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.90 +/- 0.13 0.205% * 0.0877% (0.15 0.02 51.26) = 0.000% QB LYS+ 65 - QG2 VAL 18 8.39 +/- 0.31 0.025% * 0.3217% (0.55 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.54 +/- 0.28 0.309% * 0.0214% (0.04 0.02 39.81) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.63 +/- 0.31 0.021% * 0.3044% (0.52 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 9.76 +/- 0.26 0.010% * 0.4343% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 10.29 +/- 0.19 0.007% * 0.4276% (0.74 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 10.32 +/- 0.24 0.007% * 0.3701% (0.64 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 12.05 +/- 0.30 0.003% * 0.5595% (0.97 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.40 +/- 0.33 0.002% * 0.4210% (0.73 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 8.91 +/- 0.57 0.019% * 0.0260% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 15.50 +/- 0.58 0.001% * 0.5683% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.82 +/- 0.67 0.001% * 0.3044% (0.52 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.07 +/- 0.61 0.002% * 0.1147% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.35 +/- 0.19 0.001% * 0.1822% (0.31 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.99 +/- 0.39 0.000% * 0.3701% (0.64 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 11.79 +/- 0.62 0.003% * 0.0301% (0.05 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 11.35 +/- 0.43 0.004% * 0.0214% (0.04 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 17.76 +/- 0.51 0.000% * 0.2383% (0.41 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 17.89 +/- 0.46 0.000% * 0.1822% (0.31 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 19.90 +/- 0.59 0.000% * 0.2383% (0.41 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 14.93 +/- 0.54 0.001% * 0.0226% (0.04 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 13.86 +/- 0.62 0.001% * 0.0128% (0.02 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.32 +/- 0.18 0.000% * 0.0305% (0.05 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.11 +/- 0.59 0.000% * 0.0062% (0.01 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 21.18 +/- 0.22 0.000% * 0.0128% (0.02 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.49, 0.75, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.773, support = 1.55, residual support = 7.65: HB2 LYS+ 74 - QG2 VAL 18 2.23 +/- 0.27 98.515% * 1.0328% (0.99 0.02 0.02) = 58.748% kept HB3 LEU 40 - QG1 VAL 41 5.34 +/- 0.35 0.786% * 90.6041% (0.46 3.75 18.57) = 41.117% kept QG2 THR 26 - QG2 VAL 18 7.17 +/- 0.16 0.109% * 0.8703% (0.84 0.02 0.02) = 0.055% HG2 LYS+ 65 - QG2 VAL 18 8.30 +/- 1.02 0.068% * 0.7963% (0.76 0.02 0.02) = 0.031% HB3 LEU 40 - QD2 LEU 104 6.35 +/- 0.74 0.327% * 0.0971% (0.09 0.02 0.02) = 0.018% QG2 THR 26 - QG1 VAL 41 9.04 +/- 0.44 0.028% * 0.6651% (0.64 0.02 0.02) = 0.011% HD2 LYS+ 121 - QD2 LEU 104 7.55 +/- 1.11 0.113% * 0.1100% (0.11 0.02 0.02) = 0.007% HB2 LYS+ 74 - QG1 VAL 41 10.51 +/- 0.64 0.011% * 0.7893% (0.76 0.02 0.02) = 0.005% HB3 LEU 40 - QG2 VAL 18 12.40 +/- 0.73 0.004% * 0.6320% (0.61 0.02 0.02) = 0.002% HD2 LYS+ 121 - QG1 VAL 41 12.73 +/- 1.18 0.004% * 0.5470% (0.52 0.02 0.02) = 0.001% QD LYS+ 66 - QG2 VAL 18 11.68 +/- 0.50 0.006% * 0.3216% (0.31 0.02 0.02) = 0.001% HG LEU 115 - QG2 VAL 18 13.73 +/- 1.05 0.003% * 0.3911% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 65 - QG1 VAL 41 15.14 +/- 0.62 0.001% * 0.6086% (0.58 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 104 10.50 +/- 0.55 0.011% * 0.0601% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 16.41 +/- 0.76 0.001% * 0.7158% (0.69 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.69 +/- 0.87 0.002% * 0.2458% (0.24 0.02 0.02) = 0.000% QB ALA 120 - QG1 VAL 41 14.62 +/- 0.40 0.002% * 0.2989% (0.29 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 18 15.60 +/- 0.25 0.001% * 0.3911% (0.38 0.02 0.02) = 0.000% HG LEU 115 - QG1 VAL 41 16.83 +/- 0.98 0.001% * 0.2989% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.62 +/- 0.44 0.001% * 0.1337% (0.13 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 13.27 +/- 1.13 0.003% * 0.0494% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 16.25 +/- 0.41 0.001% * 0.1587% (0.15 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 15.36 +/- 0.55 0.001% * 0.0601% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.51 +/- 0.62 0.001% * 0.1224% (0.12 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.806, support = 0.0186, residual support = 0.0186: T HA ALA 61 - QG2 VAL 18 6.01 +/- 0.35 87.404% * 17.8607% (0.87 0.02 0.02) = 92.971% kept HD2 PRO 68 - QG1 VAL 41 11.75 +/- 0.63 1.867% * 15.4242% (0.75 0.02 0.02) = 1.715% HD2 PRO 68 - QG2 VAL 18 12.07 +/- 0.21 1.408% * 20.1827% (0.98 0.02 0.02) = 1.693% HA VAL 24 - QG1 VAL 41 11.06 +/- 0.45 2.426% * 7.6594% (0.37 0.02 0.02) = 1.107% HA VAL 24 - QG2 VAL 18 11.58 +/- 0.28 1.806% * 10.0224% (0.49 0.02 0.02) = 1.078% HD3 PRO 58 - QG2 VAL 18 10.73 +/- 0.28 2.765% * 4.0748% (0.20 0.02 0.02) = 0.671% T HA ALA 61 - QG1 VAL 41 13.93 +/- 0.63 0.582% * 13.6497% (0.66 0.02 0.02) = 0.473% HD2 PRO 68 - QD2 LEU 104 12.64 +/- 0.80 1.200% * 3.1013% (0.15 0.02 0.02) = 0.222% HA ALA 61 - QD2 LEU 104 16.61 +/- 0.59 0.203% * 2.7445% (0.13 0.02 0.02) = 0.033% HD3 PRO 58 - QG1 VAL 41 18.01 +/- 0.53 0.126% * 3.1141% (0.15 0.02 0.02) = 0.023% HA VAL 24 - QD2 LEU 104 18.20 +/- 0.51 0.120% * 1.5401% (0.07 0.02 0.02) = 0.011% HD3 PRO 58 - QD2 LEU 104 18.94 +/- 0.31 0.093% * 0.6261% (0.03 0.02 0.02) = 0.003% Distance limit 3.20 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.12, residual support = 71.8: O T HA VAL 41 - QG1 VAL 41 3.07 +/- 0.15 98.901% * 97.9049% (0.65 4.12 71.76) = 99.996% kept HA PHE 45 - QG2 VAL 18 7.47 +/- 0.31 0.518% * 0.5609% (0.76 0.02 0.02) = 0.003% T HA VAL 41 - QG2 VAL 18 9.23 +/- 0.20 0.143% * 0.3636% (0.49 0.02 0.02) = 0.001% HA PHE 45 - QG1 VAL 41 11.07 +/- 0.67 0.054% * 0.7339% (1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.85 +/- 0.39 0.183% * 0.0256% (0.03 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 12.72 +/- 0.52 0.021% * 0.2045% (0.28 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 9.14 +/- 0.68 0.169% * 0.0110% (0.01 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 15.16 +/- 0.41 0.007% * 0.1563% (0.21 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.68 +/- 0.24 0.006% * 0.0394% (0.05 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 0.0198, residual support = 0.0198: QD PHE 60 - QG1 VAL 18 3.42 +/- 0.23 98.007% * 36.4324% (1.00 0.02 0.02) = 99.085% kept HN LYS+ 66 - QG1 VAL 18 7.49 +/- 0.19 0.974% * 25.0257% (0.69 0.02 0.02) = 0.677% QE PHE 59 - QG1 VAL 18 7.47 +/- 0.43 1.003% * 8.1111% (0.22 0.02 0.02) = 0.226% HN LYS+ 81 - QG1 VAL 18 14.93 +/- 0.22 0.015% * 30.4309% (0.84 0.02 0.02) = 0.013% Distance limit 3.37 A violated in 9 structures by 0.11 A, eliminated. Peak unassigned. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 79.8: HN VAL 18 - QG1 VAL 18 3.43 +/- 0.04 99.975% * 99.8233% (0.92 5.49 79.82) = 100.000% kept HN SER 13 - QG1 VAL 18 13.80 +/- 0.71 0.025% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.344, support = 0.0199, residual support = 0.0199: HN LYS+ 74 - QG1 VAL 18 4.85 +/- 0.14 95.645% * 13.9681% (0.31 0.02 0.02) = 90.339% kept HN THR 46 - QG1 VAL 18 8.23 +/- 0.24 4.029% * 32.8624% (0.73 0.02 0.02) = 8.953% kept HN MET 92 - QG1 VAL 18 13.30 +/- 0.17 0.227% * 40.5867% (0.90 0.02 0.02) = 0.624% HN ASP- 113 - QG1 VAL 18 15.31 +/- 0.28 0.099% * 12.5828% (0.28 0.02 0.02) = 0.084% Distance limit 3.86 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.72, residual support = 25.5: HN ILE 19 - QG1 VAL 18 3.02 +/- 0.08 84.581% * 99.7997% (0.84 4.72 25.47) = 99.982% kept HN LEU 73 - QG1 VAL 18 4.10 +/- 0.23 14.046% * 0.1001% (0.20 0.02 0.02) = 0.017% HN VAL 42 - QG1 VAL 18 6.02 +/- 0.21 1.373% * 0.1001% (0.20 0.02 0.02) = 0.002% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.731, support = 0.0183, residual support = 0.0183: QD PHE 60 - QG2 VAL 18 5.32 +/- 0.22 87.532% * 13.8337% (0.80 0.02 0.02) = 91.328% kept HN LYS+ 66 - QG2 VAL 18 9.63 +/- 0.22 2.542% * 16.9341% (0.98 0.02 0.02) = 3.247% QE PHE 59 - QG2 VAL 18 9.23 +/- 0.45 3.407% * 9.7810% (0.57 0.02 0.02) = 2.513% QD PHE 60 - QG1 VAL 41 10.72 +/- 0.49 1.404% * 10.5721% (0.61 0.02 0.02) = 1.120% QE PHE 59 - QG1 VAL 41 11.65 +/- 0.35 0.831% * 7.4749% (0.43 0.02 0.02) = 0.468% HN PHE 59 - QG2 VAL 18 10.46 +/- 0.26 1.533% * 3.8463% (0.22 0.02 0.02) = 0.445% HN LYS+ 66 - QG1 VAL 41 13.07 +/- 0.29 0.411% * 12.9415% (0.75 0.02 0.02) = 0.401% HN LYS+ 81 - QG2 VAL 18 14.13 +/- 0.29 0.258% * 7.7455% (0.45 0.02 0.02) = 0.151% QE PHE 59 - QD2 LEU 104 11.14 +/- 0.24 1.064% * 1.5030% (0.09 0.02 0.02) = 0.121% QD PHE 60 - QD2 LEU 104 12.94 +/- 0.36 0.438% * 2.1257% (0.12 0.02 0.02) = 0.070% HN LYS+ 81 - QG1 VAL 41 15.78 +/- 0.64 0.135% * 5.9193% (0.34 0.02 0.02) = 0.060% HN LYS+ 66 - QD2 LEU 104 14.10 +/- 0.60 0.263% * 2.6021% (0.15 0.02 0.02) = 0.052% HN PHE 59 - QG1 VAL 41 16.91 +/- 0.47 0.088% * 2.9394% (0.17 0.02 0.02) = 0.019% HN PHE 59 - QD2 LEU 104 17.48 +/- 0.35 0.071% * 0.5910% (0.03 0.02 0.02) = 0.003% HN LYS+ 81 - QD2 LEU 104 21.22 +/- 0.35 0.022% * 1.1902% (0.07 0.02 0.02) = 0.002% Distance limit 3.48 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.52, residual support = 79.8: HN VAL 18 - QG2 VAL 18 3.07 +/- 0.04 99.096% * 98.2275% (0.61 5.52 79.82) = 99.998% kept HN GLN 30 - QG1 VAL 41 7.32 +/- 0.38 0.587% * 0.1119% (0.19 0.02 0.02) = 0.001% HN GLU- 29 - QG1 VAL 41 9.21 +/- 0.33 0.142% * 0.3257% (0.55 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 11.81 +/- 0.14 0.031% * 0.4262% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 10.23 +/- 0.12 0.073% * 0.1464% (0.25 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 12.02 +/- 0.45 0.029% * 0.2721% (0.46 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 12.89 +/- 0.58 0.019% * 0.1385% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 15.63 +/- 0.32 0.006% * 0.1812% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 17.22 +/- 0.52 0.003% * 0.0655% (0.11 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 16.95 +/- 0.47 0.004% * 0.0547% (0.09 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.42 +/- 0.50 0.006% * 0.0225% (0.04 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 16.89 +/- 0.43 0.004% * 0.0278% (0.05 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.42, residual support = 71.8: HN VAL 41 - QG1 VAL 41 1.99 +/- 0.19 99.859% * 98.4513% (0.14 4.42 71.76) = 100.000% kept HN LYS+ 106 - QG1 VAL 41 11.21 +/- 0.21 0.004% * 0.6514% (0.20 0.02 0.02) = 0.000% HN VAL 41 - QD2 LEU 104 6.59 +/- 0.40 0.094% * 0.0239% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.62 +/- 0.16 0.038% * 0.0350% (0.01 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 11.44 +/- 0.20 0.003% * 0.3405% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 15.23 +/- 0.25 0.001% * 0.4979% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.38, residual support = 87.8: HN VAL 83 - QG1 VAL 83 2.28 +/- 0.12 99.990% * 98.5461% (0.36 5.38 87.75) = 100.000% kept HN CYSS 50 - QG1 VAL 83 14.26 +/- 0.88 0.002% * 0.7730% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 14.01 +/- 0.80 0.003% * 0.5045% (0.49 0.02 0.02) = 0.000% HE22 GLN 30 - QG1 VAL 83 12.03 +/- 0.45 0.005% * 0.1764% (0.17 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 1.16, residual support = 2.27: T QG2 VAL 24 - QG1 VAL 83 2.34 +/- 0.38 60.129% * 47.2980% (0.46 1.13 2.27) = 58.760% kept QG1 VAL 24 - QG1 VAL 83 2.90 +/- 1.17 39.865% * 50.0687% (0.46 1.20 2.27) = 41.240% kept T QG1 VAL 107 - QG1 VAL 83 13.67 +/- 0.83 0.005% * 1.3812% (0.75 0.02 0.02) = 0.000% T HG LEU 63 - QG1 VAL 83 18.29 +/- 1.17 0.001% * 0.5976% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 22.63 +/- 1.45 0.000% * 0.6546% (0.36 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 0.0194, residual support = 0.0194: HB3 PHE 97 - HA ILE 19 16.51 +/- 0.36 14.051% * 25.4758% (0.92 0.02 0.02) = 37.366% kept QG GLU- 79 - HA ILE 19 13.09 +/- 0.65 56.558% * 4.2582% (0.15 0.02 0.02) = 25.140% kept HB2 PRO 58 - HA ILE 19 18.05 +/- 0.54 8.365% * 25.4758% (0.92 0.02 0.02) = 22.247% kept T HG3 GLU- 25 - HA ILE 19 16.02 +/- 0.24 16.858% * 3.7349% (0.14 0.02 0.02) = 6.572% kept HB2 GLU- 100 - HA ILE 19 21.54 +/- 0.46 2.868% * 18.9570% (0.69 0.02 0.02) = 5.676% kept HB2 GLN 116 - HA ILE 19 24.59 +/- 0.50 1.300% * 22.0984% (0.80 0.02 0.02) = 2.998% Distance limit 4.16 A violated in 20 structures by 7.74 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.02, residual support = 25.4: O HN ALA 20 - HA ILE 19 2.26 +/- 0.04 99.996% * 99.7467% (0.73 5.02 25.36) = 100.000% kept HN PHE 45 - HA ILE 19 12.34 +/- 0.16 0.004% * 0.1689% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 19.51 +/- 0.56 0.000% * 0.0844% (0.15 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.58, residual support = 166.9: O HN ILE 19 - HA ILE 19 2.91 +/- 0.01 99.492% * 99.6255% (0.98 6.58 166.90) = 99.999% kept HN LEU 73 - HA ILE 19 7.19 +/- 0.15 0.443% * 0.1873% (0.61 0.02 4.11) = 0.001% HN VAL 42 - HA ILE 19 9.89 +/- 0.21 0.065% * 0.1873% (0.61 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2332 (5.57, 2.00, 37.78 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.0, residual support = 4.11: HA LEU 73 - HB ILE 19 2.36 +/- 0.24 100.000% *100.0000% (0.95 2.00 4.11) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.63, residual support = 166.9: O HN ILE 19 - HB ILE 19 2.27 +/- 0.06 98.725% * 98.8014% (0.65 5.63 166.90) = 99.993% kept HN LEU 73 - HB ILE 19 4.79 +/- 0.19 1.191% * 0.5238% (0.97 0.02 4.11) = 0.006% HN VAL 42 - HB ILE 19 7.42 +/- 0.24 0.084% * 0.5238% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.65 +/- 0.27 0.000% * 0.1509% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2334 (1.27, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 4.89, residual support = 166.9: O HG13 ILE 19 - QG2 ILE 19 3.02 +/- 0.06 97.907% * 93.0192% (0.28 4.89 166.90) = 99.984% kept QB ALA 34 - QG2 ILE 19 7.11 +/- 0.17 0.586% * 1.3552% (0.99 0.02 0.02) = 0.009% QG2 THR 23 - QG2 ILE 19 7.86 +/- 0.35 0.342% * 1.0449% (0.76 0.02 0.02) = 0.004% HG2 LYS+ 74 - QG2 ILE 19 6.54 +/- 0.17 0.976% * 0.1850% (0.14 0.02 5.43) = 0.002% QG2 THR 39 - QG2 ILE 19 9.08 +/- 0.38 0.140% * 0.8293% (0.61 0.02 0.02) = 0.001% QG2 ILE 56 - QG2 ILE 19 11.79 +/- 0.32 0.028% * 1.3402% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 ILE 19 15.13 +/- 0.39 0.006% * 1.1860% (0.87 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 19 15.03 +/- 0.17 0.007% * 0.8293% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 14.92 +/- 0.99 0.007% * 0.2110% (0.15 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2335 (1.43, 0.69, 16.64 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 5.44, residual support = 166.9: O HG12 ILE 19 - QG2 ILE 19 2.95 +/- 0.07 86.634% * 97.3377% (0.95 5.44 166.90) = 99.973% kept HG LEU 73 - QG2 ILE 19 5.13 +/- 0.73 5.526% * 0.1990% (0.53 0.02 4.11) = 0.013% HB3 LYS+ 74 - QG2 ILE 19 4.47 +/- 0.22 7.546% * 0.1419% (0.38 0.02 5.43) = 0.013% HG LEU 80 - QG2 ILE 19 9.05 +/- 0.43 0.110% * 0.3748% (0.99 0.02 0.02) = 0.000% QB ALA 61 - QG2 ILE 19 10.62 +/- 0.34 0.041% * 0.3707% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 9.92 +/- 0.40 0.063% * 0.2141% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.43 +/- 0.30 0.026% * 0.3392% (0.90 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 13.85 +/- 0.30 0.008% * 0.3707% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 13.88 +/- 0.37 0.008% * 0.2746% (0.73 0.02 0.02) = 0.000% T QB LEU 98 - QG2 ILE 19 10.98 +/- 0.40 0.034% * 0.0662% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 18.26 +/- 0.82 0.002% * 0.1555% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 18.78 +/- 0.83 0.001% * 0.1555% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2336 (2.01, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.751, support = 4.66, residual support = 154.0: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 57.850% * 86.3544% (0.80 4.89 166.90) = 91.482% kept HG3 GLN 30 - QG2 ILE 19 2.26 +/- 0.20 42.077% * 11.0543% (0.22 2.25 15.21) = 8.518% kept HB2 GLN 17 - QG2 ILE 19 7.05 +/- 0.20 0.045% * 0.4074% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 8.29 +/- 0.37 0.017% * 0.4074% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 9.46 +/- 0.43 0.008% * 0.4404% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 12.52 +/- 0.69 0.001% * 0.2499% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 13.96 +/- 0.26 0.001% * 0.3205% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 16.66 +/- 0.59 0.000% * 0.3828% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 20.17 +/- 0.41 0.000% * 0.3828% (0.87 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.75, 0.69, 16.64 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 2.13, residual support = 15.2: HG2 GLN 30 - QG2 ILE 19 3.17 +/- 0.07 99.832% * 96.5709% (0.65 2.13 15.21) = 99.999% kept HB3 ASN 28 - QG2 ILE 19 9.45 +/- 0.13 0.143% * 0.5751% (0.41 0.02 0.02) = 0.001% HB3 HIS 122 - QG2 ILE 19 17.15 +/- 0.68 0.004% * 1.2134% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 17.89 +/- 0.85 0.003% * 1.3957% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 13.46 +/- 0.53 0.018% * 0.2450% (0.18 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2338 (4.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.88, residual support = 166.9: O HA ILE 19 - QG2 ILE 19 2.60 +/- 0.05 99.947% * 99.1622% (0.92 5.88 166.90) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.31 +/- 0.13 0.048% * 0.3653% (1.00 0.02 0.02) = 0.000% HA CYSS 53 - QG2 ILE 19 14.88 +/- 0.27 0.003% * 0.2509% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 15.34 +/- 0.34 0.002% * 0.2216% (0.61 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2339 (8.73, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.68, residual support = 25.4: HN ALA 20 - QG2 ILE 19 2.50 +/- 0.18 99.973% * 97.9080% (0.31 3.68 25.36) = 100.000% kept HN PHE 45 - QG2 ILE 19 10.04 +/- 0.24 0.026% * 1.2524% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QG2 ILE 19 16.82 +/- 0.49 0.001% * 0.8395% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2340 (8.94, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.63, residual support = 166.8: HN ILE 19 - QG2 ILE 19 3.62 +/- 0.05 92.455% * 98.8031% (0.65 5.64 166.90) = 99.957% kept HN LEU 73 - QG2 ILE 19 5.62 +/- 0.14 6.688% * 0.5231% (0.97 0.02 4.11) = 0.038% HN VAL 42 - QG2 ILE 19 7.95 +/- 0.23 0.848% * 0.5231% (0.97 0.02 0.02) = 0.005% HN LYS+ 106 - QG2 ILE 19 17.18 +/- 0.21 0.008% * 0.1507% (0.28 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.403, support = 0.0194, residual support = 0.0194: QD2 LEU 67 - HG13 ILE 19 11.28 +/- 1.11 9.277% * 39.2581% (0.69 0.02 0.02) = 36.629% kept QD1 LEU 40 - HG13 ILE 19 10.58 +/- 0.44 13.396% * 23.4959% (0.41 0.02 0.02) = 31.657% kept QD1 LEU 40 - HG LEU 71 8.40 +/- 0.55 52.521% * 3.3680% (0.06 0.02 0.02) = 17.791% kept QD2 LEU 67 - HG LEU 71 9.97 +/- 1.16 19.574% * 5.6275% (0.10 0.02 0.02) = 11.079% kept QG2 ILE 119 - HG13 ILE 19 17.13 +/- 0.47 0.741% * 15.8904% (0.28 0.02 0.02) = 1.185% QD1 ILE 103 - HG13 ILE 19 15.57 +/- 0.70 1.332% * 8.8183% (0.15 0.02 0.02) = 1.181% QD1 ILE 103 - HG LEU 71 14.11 +/- 0.50 2.408% * 1.2641% (0.02 0.02 0.02) = 0.306% QG2 ILE 119 - HG LEU 71 17.03 +/- 0.65 0.751% * 2.2778% (0.04 0.02 0.02) = 0.172% Distance limit 3.32 A violated in 20 structures by 4.21 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.63, residual support = 166.9: HN ILE 19 - HG13 ILE 19 3.20 +/- 0.13 93.378% * 98.5842% (0.65 5.63 166.90) = 99.985% kept HN LEU 73 - HG13 ILE 19 6.36 +/- 0.38 1.616% * 0.5220% (0.97 0.02 4.11) = 0.009% HN VAL 42 - HG13 ILE 19 8.10 +/- 0.50 0.384% * 0.5220% (0.97 0.02 0.02) = 0.002% HN ILE 19 - HG LEU 71 6.88 +/- 1.22 2.194% * 0.0502% (0.09 0.02 0.02) = 0.001% HN VAL 42 - HG LEU 71 6.70 +/- 0.45 1.268% * 0.0748% (0.14 0.02 2.47) = 0.001% HN LEU 73 - HG LEU 71 7.23 +/- 0.97 1.156% * 0.0748% (0.14 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 19.87 +/- 0.45 0.002% * 0.1504% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 18.82 +/- 0.56 0.002% * 0.0216% (0.04 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2343 (6.66, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.3, residual support = 15.2: HE22 GLN 30 - QG2 ILE 19 3.33 +/- 0.28 99.719% * 97.5339% (0.41 2.30 15.21) = 99.998% kept QE PHE 45 - QG2 ILE 19 9.21 +/- 0.33 0.255% * 0.4082% (0.20 0.02 0.02) = 0.001% HD22 ASN 69 - QG2 ILE 19 13.57 +/- 0.70 0.025% * 2.0579% (1.00 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2344 (7.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.06, residual support = 15.2: HE21 GLN 30 - QG2 ILE 19 2.94 +/- 0.40 99.759% * 97.4834% (1.00 2.06 15.21) = 99.998% kept HD1 TRP 27 - QG2 ILE 19 8.52 +/- 0.19 0.226% * 0.8213% (0.87 0.02 0.02) = 0.002% QD PHE 59 - QG2 ILE 19 13.56 +/- 0.28 0.014% * 0.8213% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 ILE 19 19.88 +/- 0.20 0.001% * 0.8740% (0.92 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.13, residual support = 15.2: HE22 GLN 30 - QD1 ILE 19 2.25 +/- 0.17 99.998% * 93.7003% (0.25 2.13 15.21) = 100.000% kept HN VAL 83 - QD1 ILE 19 14.42 +/- 0.36 0.002% * 1.2013% (0.34 0.02 0.02) = 0.000% HN CYSS 50 - QD1 ILE 19 17.58 +/- 0.19 0.000% * 2.8201% (0.80 0.02 0.02) = 0.000% HN TRP 49 - QD1 ILE 19 18.27 +/- 0.25 0.000% * 2.2783% (0.65 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 17.93 +/- 0.34 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 4.33 A violated in 20 structures by 13.60 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.82, residual support = 25.4: HA ILE 19 - QB ALA 20 3.82 +/- 0.02 99.771% * 98.7161% (0.92 3.82 25.36) = 99.999% kept HA GLU- 25 - QB ALA 20 11.59 +/- 0.14 0.128% * 0.5598% (1.00 0.02 0.02) = 0.001% HA CYSS 53 - QB ALA 20 12.56 +/- 0.39 0.080% * 0.3845% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 15.71 +/- 0.35 0.021% * 0.3395% (0.61 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 0.0193, residual support = 7.85: QE LYS+ 74 - QB ALA 20 4.34 +/- 0.75 94.883% * 25.4326% (0.90 0.02 8.14) = 96.469% kept HB2 PHE 72 - QB ALA 20 8.02 +/- 0.14 3.441% * 16.0552% (0.57 0.02 0.02) = 2.209% QB CYSS 50 - QB ALA 20 9.55 +/- 0.42 1.118% * 26.1780% (0.92 0.02 0.02) = 1.170% HB3 ASP- 78 - QB ALA 20 10.78 +/- 0.60 0.512% * 4.9664% (0.18 0.02 0.02) = 0.102% HB3 ASN 69 - QB ALA 20 16.45 +/- 0.25 0.046% * 27.3678% (0.97 0.02 0.02) = 0.050% Distance limit 3.98 A violated in 11 structures by 0.54 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 2.02, residual support = 5.05: HD2 HIS 22 - QB ALA 20 3.38 +/- 0.38 97.599% * 96.3073% (0.92 2.02 5.05) = 99.986% kept HN THR 23 - QB ALA 20 6.46 +/- 0.16 2.266% * 0.5425% (0.53 0.02 0.02) = 0.013% HD1 TRP 49 - QB ALA 20 13.23 +/- 0.40 0.032% * 1.0220% (0.99 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 20 12.08 +/- 0.50 0.059% * 0.5019% (0.49 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 20 13.60 +/- 0.14 0.027% * 0.9247% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 17.15 +/- 0.65 0.007% * 0.5425% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 16.02 +/- 0.44 0.010% * 0.1591% (0.15 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 13.3: HN CYS 21 - QB ALA 20 3.43 +/- 0.04 99.936% * 99.0739% (0.95 3.66 13.32) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.65 +/- 0.14 0.040% * 0.3475% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 15.46 +/- 0.25 0.012% * 0.1768% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 19.22 +/- 0.30 0.003% * 0.3014% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.27 +/- 0.22 0.009% * 0.1003% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.73, residual support = 15.2: O HN ALA 20 - QB ALA 20 2.18 +/- 0.07 99.989% * 97.9386% (0.31 3.73 15.23) = 100.000% kept HN PHE 45 - QB ALA 20 10.14 +/- 0.22 0.010% * 1.2341% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.51 +/- 0.47 0.001% * 0.8273% (0.49 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2352 (1.84, 3.08, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.421, support = 0.0171, residual support = 0.0171: HB VAL 41 - HB2 CYS 21 11.44 +/- 0.56 24.129% * 9.0526% (0.65 0.02 0.02) = 38.449% kept QB LYS+ 33 - HB2 CYS 21 10.75 +/- 0.39 34.333% * 4.7734% (0.34 0.02 0.02) = 28.848% kept QB LYS+ 81 - HB2 CYS 21 11.48 +/- 0.28 23.124% * 3.1155% (0.22 0.02 0.02) = 12.682% kept HG12 ILE 103 - HB2 CYS 21 16.27 +/- 0.54 2.878% * 11.2053% (0.80 0.02 0.02) = 5.677% kept HG2 PRO 93 - HB2 CYS 21 14.96 +/- 0.42 4.740% * 3.1155% (0.22 0.02 0.02) = 2.599% HB3 PRO 52 - HB2 CYS 21 19.25 +/- 0.32 1.035% * 13.7167% (0.98 0.02 0.02) = 2.499% HB3 ASP- 105 - HB2 CYS 21 18.30 +/- 0.57 1.409% * 6.2738% (0.45 0.02 0.02) = 1.556% HB ILE 103 - HB2 CYS 21 18.80 +/- 0.41 1.193% * 7.3624% (0.53 0.02 0.02) = 1.546% QB LYS+ 66 - HB2 CYS 21 18.32 +/- 0.28 1.387% * 6.2738% (0.45 0.02 0.02) = 1.532% QB LYS+ 106 - HB2 CYS 21 16.67 +/- 0.37 2.458% * 2.7693% (0.20 0.02 0.02) = 1.198% HG2 ARG+ 54 - HB2 CYS 21 19.48 +/- 0.62 0.975% * 6.8115% (0.49 0.02 0.02) = 1.169% HB3 GLN 90 - HB2 CYS 21 17.88 +/- 0.40 1.617% * 3.8908% (0.28 0.02 0.02) = 1.108% HG3 PRO 68 - HB2 CYS 21 21.10 +/- 0.49 0.596% * 7.9226% (0.57 0.02 0.02) = 0.831% HG LEU 123 - HB2 CYS 21 27.33 +/- 0.63 0.127% * 13.7167% (0.98 0.02 0.02) = 0.307% Distance limit 4.16 A violated in 20 structures by 5.06 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.409, support = 0.747, residual support = 1.41: QD2 LEU 80 - HB2 CYS 21 3.37 +/- 0.20 87.294% * 79.3332% (0.41 0.75 1.42) = 99.587% kept QD1 LEU 73 - HB2 CYS 21 5.71 +/- 0.51 4.596% * 4.1205% (0.80 0.02 0.02) = 0.272% QD1 LEU 80 - HB2 CYS 21 5.37 +/- 0.54 7.456% * 1.1457% (0.22 0.02 1.42) = 0.123% QG2 VAL 41 - HB2 CYS 21 8.15 +/- 0.26 0.457% * 1.9313% (0.38 0.02 0.02) = 0.013% QD2 LEU 98 - HB2 CYS 21 9.78 +/- 0.35 0.151% * 1.1457% (0.22 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 CYS 21 13.42 +/- 0.49 0.023% * 4.1205% (0.80 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 14.98 +/- 0.89 0.013% * 4.7503% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 18.04 +/- 0.40 0.004% * 2.3071% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 16.62 +/- 0.74 0.006% * 1.1457% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.64, residual support = 28.1: O T HA CYS 21 - HB2 CYS 21 3.02 +/- 0.01 99.984% * 97.6592% (0.92 2.64 28.10) = 100.000% kept HA CYSS 50 - HB2 CYS 21 14.59 +/- 0.33 0.008% * 0.4543% (0.57 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 16.32 +/- 0.47 0.004% * 0.4867% (0.61 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 17.05 +/- 0.40 0.003% * 0.6132% (0.76 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 19.95 +/- 0.51 0.001% * 0.7865% (0.98 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.35, 3.08, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.714, support = 2.58, residual support = 4.98: HN THR 23 - HB2 CYS 21 4.03 +/- 0.30 81.476% * 19.7463% (0.53 1.61 4.39) = 52.589% kept HD2 HIS 22 - HB2 CYS 21 5.74 +/- 0.93 18.400% * 78.8289% (0.92 3.66 5.65) = 47.410% kept HD1 TRP 49 - HB2 CYS 21 15.16 +/- 0.34 0.029% * 0.4622% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HB2 CYS 21 13.75 +/- 0.50 0.053% * 0.2270% (0.49 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 15.67 +/- 0.96 0.025% * 0.2454% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 17.73 +/- 0.28 0.011% * 0.4182% (0.90 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 19.89 +/- 0.52 0.006% * 0.0720% (0.15 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.34, residual support = 28.1: O HN CYS 21 - HB2 CYS 21 2.61 +/- 0.18 99.978% * 98.9872% (0.95 3.34 28.10) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.67 +/- 0.27 0.014% * 0.3800% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.28 +/- 0.21 0.006% * 0.1934% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 16.54 +/- 0.25 0.002% * 0.1097% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 22.65 +/- 0.39 0.000% * 0.3297% (0.53 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2358 (1.84, 2.60, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.271, support = 0.0174, residual support = 0.0174: QB LYS+ 33 - HB3 CYS 21 9.79 +/- 0.49 52.797% * 4.7734% (0.23 0.02 0.02) = 44.402% kept HB VAL 41 - HB3 CYS 21 11.35 +/- 0.47 21.945% * 9.0526% (0.44 0.02 0.02) = 34.999% kept QB LYS+ 81 - HB3 CYS 21 12.24 +/- 0.22 13.921% * 3.1155% (0.15 0.02 0.02) = 7.641% kept HG12 ILE 103 - HB3 CYS 21 16.79 +/- 0.68 2.088% * 11.2053% (0.55 0.02 0.02) = 4.122% HB3 PRO 52 - HB3 CYS 21 20.92 +/- 0.33 0.553% * 13.7167% (0.67 0.02 0.02) = 1.336% HG2 PRO 93 - HB3 CYS 21 16.58 +/- 0.46 2.248% * 3.1155% (0.15 0.02 0.02) = 1.234% HB ILE 103 - HB3 CYS 21 19.38 +/- 0.56 0.874% * 7.3624% (0.36 0.02 0.02) = 1.134% QB LYS+ 66 - HB3 CYS 21 18.94 +/- 0.53 1.002% * 6.2738% (0.31 0.02 0.02) = 1.108% HB3 ASP- 105 - HB3 CYS 21 19.18 +/- 0.63 0.939% * 6.2738% (0.31 0.02 0.02) = 1.038% QB LYS+ 106 - HB3 CYS 21 17.61 +/- 0.46 1.554% * 2.7693% (0.14 0.02 0.02) = 0.758% HG3 PRO 68 - HB3 CYS 21 21.22 +/- 0.71 0.511% * 7.9226% (0.39 0.02 0.02) = 0.713% HG2 ARG+ 54 - HB3 CYS 21 21.01 +/- 0.62 0.544% * 6.8115% (0.33 0.02 0.02) = 0.653% HB3 GLN 90 - HB3 CYS 21 19.20 +/- 0.45 0.932% * 3.8908% (0.19 0.02 0.02) = 0.639% HG LEU 123 - HB3 CYS 21 28.23 +/- 0.75 0.093% * 13.7167% (0.67 0.02 0.02) = 0.224% Distance limit 4.26 A violated in 20 structures by 4.69 A, eliminated. Peak unassigned. Peak 2359 (1.49, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.596, support = 2.0, residual support = 2.74: QG2 THR 26 - HB3 CYS 21 2.81 +/- 0.24 99.501% * 95.4718% (0.60 2.00 2.74) = 99.994% kept HB2 LYS+ 74 - HB3 CYS 21 7.05 +/- 0.41 0.494% * 1.0982% (0.69 0.02 6.87) = 0.006% HB3 LEU 40 - HB3 CYS 21 16.90 +/- 0.94 0.003% * 0.6231% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 CYS 21 18.81 +/- 1.33 0.001% * 0.8813% (0.55 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 20.83 +/- 0.78 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 23.90 +/- 1.04 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 22.98 +/- 1.11 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 23.62 +/- 0.45 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2360 (0.57, 2.60, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.28, support = 0.742, residual support = 1.4: QD2 LEU 80 - HB3 CYS 21 3.78 +/- 0.19 77.584% * 79.3332% (0.28 0.75 1.42) = 98.999% kept QD1 LEU 73 - HB3 CYS 21 5.58 +/- 0.81 11.992% * 4.1205% (0.55 0.02 0.02) = 0.795% QD1 LEU 80 - HB3 CYS 21 5.59 +/- 0.60 9.187% * 1.1457% (0.15 0.02 1.42) = 0.169% QG2 VAL 41 - HB3 CYS 21 8.07 +/- 0.46 0.939% * 1.9313% (0.26 0.02 0.02) = 0.029% QD2 LEU 98 - HB3 CYS 21 10.04 +/- 0.47 0.240% * 1.1457% (0.15 0.02 0.02) = 0.004% QD1 LEU 63 - HB3 CYS 21 14.32 +/- 0.49 0.027% * 4.1205% (0.55 0.02 0.02) = 0.002% QD2 LEU 63 - HB3 CYS 21 15.78 +/- 0.83 0.015% * 4.7503% (0.63 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 CYS 21 16.91 +/- 0.87 0.011% * 1.1457% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 19.12 +/- 0.51 0.005% * 2.3071% (0.31 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.28, residual support = 28.1: O HN CYS 21 - HB3 CYS 21 3.52 +/- 0.31 99.815% * 98.9695% (0.65 3.28 28.10) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 10.60 +/- 0.27 0.146% * 0.3867% (0.42 0.02 0.02) = 0.001% HN ILE 89 - HB3 CYS 21 14.36 +/- 0.22 0.024% * 0.1968% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.70 +/- 0.39 0.014% * 0.1117% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 23.79 +/- 0.52 0.001% * 0.3354% (0.36 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2362 (7.74, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 0.749, residual support = 1.5: HN TRP 27 - HB3 CYS 21 3.24 +/- 0.43 99.800% * 88.5639% (0.52 0.75 1.50) = 99.995% kept HD1 TRP 87 - HB3 CYS 21 10.28 +/- 0.21 0.137% * 2.8547% (0.63 0.02 0.02) = 0.004% HN THR 39 - HB3 CYS 21 16.04 +/- 0.46 0.010% * 2.9253% (0.65 0.02 0.02) = 0.000% HN GLU- 36 - HB3 CYS 21 14.91 +/- 0.30 0.015% * 1.7508% (0.39 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 13.67 +/- 0.32 0.024% * 0.4185% (0.09 0.02 0.02) = 0.000% HN ALA 61 - HB3 CYS 21 17.43 +/- 0.63 0.006% * 1.0549% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 17.76 +/- 0.29 0.005% * 1.2713% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 19.96 +/- 1.57 0.003% * 1.1606% (0.26 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 2.55, residual support = 4.7: HN THR 23 - HB3 CYS 21 3.40 +/- 0.64 91.390% * 21.5793% (0.36 2.02 4.39) = 74.929% kept HD2 HIS 22 - HB3 CYS 21 5.75 +/- 0.46 8.550% * 77.1801% (0.63 4.12 5.65) = 25.070% kept HD21 ASN 35 - HB3 CYS 21 14.87 +/- 0.85 0.020% * 0.2136% (0.36 0.02 0.02) = 0.000% QE PHE 95 - HB3 CYS 21 15.14 +/- 0.62 0.021% * 0.1977% (0.33 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 16.72 +/- 0.29 0.010% * 0.4025% (0.68 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 18.24 +/- 0.55 0.007% * 0.3642% (0.62 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 21.35 +/- 0.56 0.002% * 0.0627% (0.11 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.45, residual support = 28.1: O T HA CYS 21 - HB3 CYS 21 2.38 +/- 0.03 99.998% * 97.4842% (0.63 2.45 28.10) = 100.000% kept HA CYSS 50 - HB3 CYS 21 16.23 +/- 0.32 0.001% * 0.4883% (0.39 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 18.53 +/- 0.36 0.000% * 0.6591% (0.52 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 17.92 +/- 0.50 0.001% * 0.5231% (0.42 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 20.18 +/- 0.62 0.000% * 0.8454% (0.67 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.35, 3.50, 29.58 ppm): 7 chemical-shift based assignments, quality = 0.643, support = 3.25, residual support = 30.3: O HD2 HIS 22 - HB2 HIS 22 3.81 +/- 0.09 73.067% * 45.2582% (0.74 2.45 33.34) = 69.669% kept HN THR 23 - HB2 HIS 22 4.50 +/- 0.04 26.900% * 53.5213% (0.42 5.09 23.36) = 30.331% kept HD1 TRP 49 - HB2 HIS 22 15.09 +/- 0.86 0.020% * 0.3960% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 17.77 +/- 0.66 0.007% * 0.1945% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 23.00 +/- 0.22 0.002% * 0.3583% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 21.32 +/- 0.85 0.002% * 0.2102% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 22.06 +/- 0.67 0.002% * 0.0616% (0.12 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.36, 3.24, 29.58 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 3.4, residual support = 32.1: O HD2 HIS 22 - HB3 HIS 22 3.23 +/- 0.48 70.194% * 73.4542% (0.95 3.07 33.34) = 87.230% kept HN THR 23 - HB3 HIS 22 3.80 +/- 0.11 29.798% * 25.3308% (0.18 5.71 23.36) = 12.770% kept HD1 TRP 49 - HB3 HIS 22 16.56 +/- 0.74 0.004% * 0.4230% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.28 +/- 0.79 0.001% * 0.4674% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 18.30 +/- 0.56 0.002% * 0.0781% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 22.53 +/- 0.24 0.001% * 0.2465% (0.49 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.34, residual support = 23.4: QG2 THR 23 - HB3 HIS 22 3.12 +/- 0.16 99.953% * 96.0047% (0.34 3.34 23.36) = 99.999% kept QG2 THR 77 - HB3 HIS 22 11.45 +/- 0.56 0.043% * 1.6704% (0.99 0.02 0.02) = 0.001% QB ALA 88 - HB3 HIS 22 18.52 +/- 0.40 0.002% * 1.2238% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 24.71 +/- 0.39 0.000% * 0.6325% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 25.23 +/- 0.60 0.000% * 0.4686% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.2, residual support = 12.7: HN ALA 47 - HB THR 46 3.92 +/- 0.18 97.619% * 98.4518% (0.38 3.21 12.69) = 99.962% kept QD PHE 95 - HB THR 46 7.40 +/- 0.47 2.381% * 1.5482% (0.95 0.02 0.02) = 0.038% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 2.86 +/- 0.28 99.649% * 97.9705% (0.87 3.25 34.52) = 99.998% kept HN LYS+ 74 - HB THR 46 7.82 +/- 0.25 0.255% * 0.6814% (0.98 0.02 0.02) = 0.002% HN MET 92 - HB THR 46 9.49 +/- 0.29 0.090% * 0.4775% (0.69 0.02 0.02) = 0.000% HN LYS+ 112 - HB THR 46 15.27 +/- 0.48 0.005% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 28.56 +/- 2.35 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.408, support = 0.0189, residual support = 0.0189: QG2 THR 77 - HB2 HIS 22 10.66 +/- 0.71 24.640% * 17.3685% (0.64 0.02 0.02) = 49.671% kept HB3 LEU 80 - HB2 HIS 22 8.89 +/- 0.76 71.067% * 5.4086% (0.20 0.02 0.02) = 44.612% kept QB ALA 88 - HB2 HIS 22 18.13 +/- 0.60 1.010% * 21.6906% (0.80 0.02 0.02) = 2.542% HB2 LEU 31 - HB2 HIS 22 15.69 +/- 0.23 2.496% * 8.1407% (0.30 0.02 0.02) = 2.358% HG2 LYS+ 38 - HB2 HIS 22 25.83 +/- 0.33 0.127% * 18.1176% (0.67 0.02 0.02) = 0.266% HG2 LYS+ 99 - HB2 HIS 22 25.98 +/- 0.55 0.123% * 15.7506% (0.58 0.02 0.02) = 0.225% T HB2 LEU 63 - HB2 HIS 22 21.25 +/- 0.51 0.408% * 3.7987% (0.14 0.02 0.02) = 0.180% HG2 LYS+ 111 - HB2 HIS 22 25.66 +/- 0.93 0.128% * 9.7246% (0.36 0.02 0.02) = 0.145% Distance limit 4.38 A violated in 20 structures by 4.07 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.3: O HN CYS 21 - HA ALA 20 2.19 +/- 0.00 99.997% * 98.8188% (0.95 2.86 13.32) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.79 +/- 0.15 0.002% * 0.4432% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.37 +/- 0.27 0.001% * 0.2256% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 21.42 +/- 0.35 0.000% * 0.3845% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 18.07 +/- 0.23 0.000% * 0.1280% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 8.00 +/- 0.29 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.53 A violated in 20 structures by 4.48 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.571, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 4.21 +/- 0.67 99.513% * 18.5628% (0.57 0.02 0.02) = 99.591% kept HB3 PHE 45 - HA HIS 22 11.09 +/- 0.71 0.411% * 13.7211% (0.42 0.02 0.02) = 0.304% QG GLN 32 - HA HIS 22 15.43 +/- 1.03 0.054% * 27.4474% (0.85 0.02 0.02) = 0.079% HB VAL 107 - HA HIS 22 19.54 +/- 0.57 0.014% * 26.5475% (0.82 0.02 0.02) = 0.020% QE LYS+ 112 - HA HIS 22 21.30 +/- 0.58 0.008% * 13.7211% (0.42 0.02 0.02) = 0.006% Distance limit 3.65 A violated in 16 structures by 0.67 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.511, support = 0.0184, residual support = 0.0184: HB VAL 83 - HA HIS 22 9.41 +/- 0.70 28.732% * 10.9951% (0.76 0.02 0.02) = 58.570% kept HD2 LYS+ 74 - HA HIS 22 8.55 +/- 0.80 49.206% * 2.4048% (0.17 0.02 0.02) = 21.938% kept T HB2 LEU 73 - HA HIS 22 10.25 +/- 0.58 16.467% * 3.8178% (0.26 0.02 0.02) = 11.656% kept HB3 MET 92 - HA HIS 22 13.47 +/- 0.71 3.138% * 5.6451% (0.39 0.02 0.02) = 3.284% HG3 PRO 93 - HA HIS 22 15.37 +/- 0.75 1.437% * 11.4693% (0.79 0.02 0.02) = 3.055% QD LYS+ 65 - HA HIS 22 19.60 +/- 0.68 0.341% * 9.9709% (0.69 0.02 0.02) = 0.631% QD LYS+ 38 - HA HIS 22 23.44 +/- 0.44 0.117% * 12.6755% (0.87 0.02 0.02) = 0.275% QD LYS+ 102 - HA HIS 22 24.28 +/- 0.92 0.096% * 13.2516% (0.91 0.02 0.02) = 0.235% QD LYS+ 106 - HA HIS 22 19.88 +/- 1.46 0.321% * 2.1187% (0.15 0.02 0.02) = 0.126% HB2 LYS+ 121 - HA HIS 22 26.60 +/- 0.80 0.054% * 9.4321% (0.65 0.02 0.02) = 0.095% HD2 LYS+ 111 - HA HIS 22 25.62 +/- 1.25 0.071% * 7.2243% (0.50 0.02 0.02) = 0.094% HB2 LEU 123 - HA HIS 22 31.43 +/- 0.61 0.020% * 10.9951% (0.76 0.02 0.02) = 0.040% Distance limit 3.87 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.386, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 11.00 +/- 0.15 98.320% * 67.5049% (0.39 0.02 0.02) = 99.184% kept HN LEU 40 - HA HIS 22 21.68 +/- 0.35 1.680% * 32.4951% (0.19 0.02 0.02) = 0.816% Distance limit 3.97 A violated in 20 structures by 7.03 A, eliminated. Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 4.98, residual support = 25.2: O HN VAL 24 - HA THR 23 2.28 +/- 0.08 100.000% *100.0000% (0.64 4.98 25.18) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 72.92 ppm): 1 chemical-shift based assignment, quality = 0.487, support = 5.39, residual support = 25.2: HN VAL 24 - HB THR 23 3.08 +/- 0.26 100.000% *100.0000% (0.49 5.39 25.18) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.726, support = 4.79, residual support = 19.3: HN THR 23 - QG2 THR 23 3.39 +/- 0.22 92.444% * 96.7796% (0.73 4.79 19.27) = 99.976% kept HD2 HIS 22 - QG2 THR 23 5.59 +/- 0.37 4.749% * 0.4251% (0.76 0.02 23.36) = 0.023% QE PHE 95 - QB ALA 91 6.83 +/- 0.33 1.476% * 0.0402% (0.07 0.02 0.02) = 0.001% HN LEU 67 - QG2 THR 39 9.06 +/- 0.42 0.268% * 0.1227% (0.22 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 23 9.19 +/- 0.33 0.238% * 0.1238% (0.22 0.02 2.13) = 0.000% HD1 TRP 49 - QB ALA 91 9.24 +/- 0.28 0.238% * 0.0524% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 14.83 +/- 0.53 0.014% * 0.4989% (0.90 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 8.85 +/- 0.44 0.317% * 0.0163% (0.03 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 10.53 +/- 0.62 0.113% * 0.0422% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 16.77 +/- 0.51 0.007% * 0.3821% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 11.59 +/- 0.54 0.062% * 0.0276% (0.05 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 16.14 +/- 0.77 0.008% * 0.1897% (0.34 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 14.78 +/- 0.28 0.014% * 0.0851% (0.15 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 21.08 +/- 0.43 0.002% * 0.5514% (0.99 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 16.36 +/- 0.49 0.008% * 0.0899% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 16.88 +/- 0.60 0.006% * 0.0946% (0.17 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 20.84 +/- 0.52 0.002% * 0.1547% (0.28 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 17.22 +/- 0.36 0.006% * 0.0425% (0.08 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 18.04 +/- 1.20 0.005% * 0.0447% (0.08 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 14.39 +/- 0.19 0.017% * 0.0130% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 18.74 +/- 0.30 0.003% * 0.0580% (0.10 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 23.74 +/- 0.39 0.001% * 0.1111% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 21.09 +/- 0.54 0.002% * 0.0344% (0.06 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 21.27 +/- 0.85 0.002% * 0.0199% (0.04 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.84, residual support = 10.8: HB3 ASP- 86 - HA VAL 83 3.07 +/- 0.44 99.946% * 91.4945% (0.34 1.84 10.83) = 99.999% kept HG3 MET 96 - HA VAL 83 11.96 +/- 0.65 0.043% * 2.9229% (1.00 0.02 0.02) = 0.001% HG2 GLU- 29 - HA VAL 83 15.37 +/- 0.33 0.009% * 0.6507% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.01 +/- 0.57 0.002% * 2.6982% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 26.39 +/- 0.57 0.000% * 2.2338% (0.76 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.8: T HB2 ASP- 86 - HA VAL 83 2.30 +/- 0.20 99.982% * 96.7689% (0.98 2.25 10.83) = 100.000% kept HB2 ASN 28 - HA VAL 83 10.56 +/- 0.44 0.013% * 0.7870% (0.90 0.02 0.33) = 0.000% HB2 ASN 35 - HA VAL 83 15.11 +/- 0.49 0.001% * 0.6372% (0.73 0.02 0.02) = 0.000% HB2 ASP- 78 - HA VAL 83 13.25 +/- 0.23 0.003% * 0.2440% (0.28 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 16.57 +/- 1.10 0.001% * 0.7027% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 24.86 +/- 1.13 0.000% * 0.8602% (0.98 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.74, residual support = 87.8: O HN VAL 83 - HA VAL 83 2.84 +/- 0.01 99.996% * 98.9848% (0.57 4.74 87.75) = 100.000% kept HN CYSS 50 - HA VAL 83 17.43 +/- 0.10 0.002% * 0.7119% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 17.18 +/- 0.12 0.002% * 0.3033% (0.41 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 10.8: HN ASP- 86 - HA VAL 83 2.99 +/- 0.03 99.948% * 97.0740% (0.95 2.25 10.83) = 100.000% kept HN GLN 30 - HA VAL 83 12.31 +/- 0.39 0.021% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 11.82 +/- 0.34 0.026% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 16.63 +/- 0.45 0.003% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 22.55 +/- 2.40 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 25.16 +/- 1.94 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2385 (7.74, 3.81, 65.84 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 4.31, residual support = 17.9: HD1 TRP 87 - HA VAL 83 3.38 +/- 0.08 99.230% * 97.6674% (0.73 4.31 17.92) = 99.998% kept HN TRP 27 - HA VAL 83 9.65 +/- 0.39 0.191% * 0.5899% (0.95 0.02 3.40) = 0.001% HE3 TRP 87 - HA VAL 83 8.09 +/- 0.09 0.530% * 0.1734% (0.28 0.02 17.92) = 0.001% HN ALA 91 - HA VAL 83 12.72 +/- 0.23 0.035% * 0.4034% (0.65 0.02 0.02) = 0.000% HN THR 39 - HA VAL 83 19.49 +/- 0.44 0.003% * 0.4766% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - HA VAL 83 17.78 +/- 0.48 0.005% * 0.2127% (0.34 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 83 17.95 +/- 1.25 0.005% * 0.1234% (0.20 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 83 22.91 +/- 0.58 0.001% * 0.3531% (0.57 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 2.51, residual support = 10.9: QD2 LEU 80 - HA VAL 24 2.39 +/- 0.34 87.995% * 92.7920% (0.41 2.52 10.95) = 99.940% kept QD1 LEU 80 - HA VAL 24 3.60 +/- 0.59 11.844% * 0.3996% (0.22 0.02 10.95) = 0.058% QD1 LEU 73 - HA VAL 24 7.38 +/- 0.64 0.120% * 1.4371% (0.80 0.02 0.02) = 0.002% QG2 VAL 41 - HA VAL 24 9.66 +/- 0.38 0.021% * 0.6736% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 10.16 +/- 0.50 0.017% * 0.3996% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 16.85 +/- 0.61 0.001% * 1.4371% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 18.45 +/- 1.00 0.000% * 1.6568% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 18.15 +/- 0.84 0.000% * 0.3996% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 21.49 +/- 0.55 0.000% * 0.8046% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.01 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.6: O T HB VAL 24 - HA VAL 24 2.66 +/- 0.33 99.947% * 98.4936% (1.00 3.97 65.63) = 100.000% kept QB GLN 32 - HA VAL 24 9.89 +/- 0.38 0.051% * 0.4920% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 20.80 +/- 0.64 0.001% * 0.4306% (0.87 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 23.87 +/- 0.60 0.000% * 0.4306% (0.87 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 19.45 +/- 0.54 0.001% * 0.0766% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 26.46 +/- 0.52 0.000% * 0.0766% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.52, residual support = 23.8: T HB3 TRP 27 - HA VAL 24 3.49 +/- 0.03 99.977% * 97.8007% (1.00 2.52 23.79) = 100.000% kept QE LYS+ 106 - HA VAL 24 17.17 +/- 1.13 0.008% * 0.5041% (0.65 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 18.53 +/- 0.55 0.005% * 0.7723% (0.99 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 18.82 +/- 0.64 0.004% * 0.3793% (0.49 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 19.46 +/- 0.72 0.003% * 0.3493% (0.45 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 19.42 +/- 0.71 0.003% * 0.1943% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.34, residual support = 65.6: O HN VAL 24 - HA VAL 24 2.77 +/- 0.05 100.000% *100.0000% (0.97 4.34 65.63) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.79, 3.77, 66.14 ppm): 3 chemical-shift based assignments, quality = 0.839, support = 5.41, residual support = 32.4: O HN GLU- 25 - HA VAL 24 3.58 +/- 0.01 63.676% * 67.8835% (0.92 5.62 37.88) = 78.914% kept HN ASN 28 - HA VAL 24 3.95 +/- 0.22 36.242% * 31.8689% (0.53 4.63 12.07) = 21.086% kept HN ASP- 44 - HA VAL 24 10.95 +/- 0.59 0.082% * 0.2475% (0.95 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.15, residual support = 23.8: HN TRP 27 - HA VAL 24 3.13 +/- 0.06 99.573% * 94.8402% (0.45 3.15 23.79) = 99.994% kept HD1 TRP 87 - HA VAL 24 7.86 +/- 0.32 0.410% * 1.3331% (0.99 0.02 0.02) = 0.006% HN GLU- 36 - HA VAL 24 15.28 +/- 0.27 0.008% * 1.1667% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.56 +/- 0.24 0.003% * 1.3184% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 19.85 +/- 1.66 0.002% * 0.9239% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 17.16 +/- 0.44 0.004% * 0.2356% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 21.44 +/- 0.51 0.001% * 0.1820% (0.14 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2392 (1.11, 2.11, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.36, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.989% * 96.8918% (0.98 3.36 65.63) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.09 +/- 0.25 0.005% * 0.3332% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.41 +/- 0.41 0.004% * 0.0797% (0.14 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.27 +/- 0.39 0.000% * 0.2528% (0.43 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 16.06 +/- 0.70 0.001% * 0.1832% (0.31 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.98 +/- 0.99 0.000% * 0.4274% (0.73 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 14.73 +/- 0.65 0.001% * 0.0471% (0.08 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.80 +/- 0.57 0.000% * 0.1971% (0.33 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.45 +/- 0.61 0.000% * 0.3413% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 24.01 +/- 1.49 0.000% * 0.3482% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.73 +/- 1.62 0.000% * 0.5886% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 27.67 +/- 1.04 0.000% * 0.3097% (0.53 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.46, residual support = 65.6: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.996% * 97.9930% (1.00 3.46 65.63) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.33 +/- 1.05 0.003% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.27 +/- 0.39 0.001% * 0.0748% (0.13 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.44 +/- 0.52 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 24.01 +/- 1.34 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.98 +/- 0.99 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 23.22 +/- 1.03 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 28.07 +/- 1.23 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.832, support = 1.99, residual support = 6.9: QD2 LEU 80 - HB VAL 24 3.54 +/- 0.82 40.407% * 60.5360% (0.80 2.52 10.95) = 53.271% kept QG1 VAL 83 - HB VAL 24 3.27 +/- 0.77 59.284% * 36.1911% (0.87 1.39 2.27) = 46.727% kept QD1 LEU 73 - HB VAL 24 9.37 +/- 0.78 0.144% * 0.2471% (0.41 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 PRO 68 12.67 +/- 0.72 0.026% * 0.3432% (0.57 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 11.35 +/- 0.44 0.056% * 0.1462% (0.24 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 11.45 +/- 1.03 0.036% * 0.1499% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.07 +/- 0.71 0.028% * 0.1462% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.23 +/- 0.40 0.009% * 0.2718% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 19.74 +/- 1.09 0.002% * 0.5801% (0.97 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 19.59 +/- 0.64 0.002% * 0.2847% (0.47 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 18.63 +/- 0.92 0.002% * 0.2471% (0.41 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 21.44 +/- 0.61 0.001% * 0.3085% (0.51 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 23.12 +/- 1.08 0.001% * 0.4594% (0.76 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 20.24 +/- 0.30 0.002% * 0.0887% (0.15 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 65.6: O T HA VAL 24 - HB VAL 24 2.66 +/- 0.33 89.660% * 98.7587% (0.90 3.97 65.63) = 99.993% kept O HD2 PRO 68 - HB2 PRO 68 3.90 +/- 0.08 10.338% * 0.0575% (0.10 0.02 34.24) = 0.007% HA LYS+ 38 - HB2 PRO 68 16.47 +/- 0.76 0.002% * 0.2944% (0.53 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 19.92 +/- 0.45 0.001% * 0.4977% (0.90 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.87 +/- 0.60 0.000% * 0.2944% (0.53 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.57 +/- 0.80 0.000% * 0.0972% (0.18 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.36, residual support = 65.6: O T HB VAL 24 - QG1 VAL 24 2.11 +/- 0.02 99.987% * 97.6737% (0.92 3.36 65.63) = 100.000% kept QB GLN 32 - QG1 VAL 24 9.59 +/- 0.47 0.012% * 0.6080% (0.97 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 17.17 +/- 1.07 0.000% * 0.1945% (0.31 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 19.27 +/- 0.74 0.000% * 0.4076% (0.65 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 22.45 +/- 0.61 0.000% * 0.6244% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.18 +/- 1.40 0.000% * 0.1571% (0.25 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 24.01 +/- 1.01 0.000% * 0.1945% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 24.26 +/- 2.55 0.000% * 0.1403% (0.22 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.457, support = 5.91, residual support = 35.6: HN GLU- 25 - HB VAL 24 3.54 +/- 0.63 57.813% * 70.3424% (0.53 5.85 37.88) = 78.555% kept O HN ASN 69 - HB2 PRO 68 3.93 +/- 0.47 39.219% * 28.2751% (0.20 6.13 27.19) = 21.421% kept HN ASN 28 - HB VAL 24 5.68 +/- 0.28 2.932% * 0.4222% (0.92 0.02 12.07) = 0.024% HN ASP- 44 - HB VAL 24 13.10 +/- 1.05 0.029% * 0.2590% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.47 +/- 0.41 0.005% * 0.1532% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.91 +/- 0.50 0.001% * 0.2498% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.67 +/- 0.48 0.000% * 0.1560% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.49 +/- 0.55 0.000% * 0.1423% (0.31 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.48 +/- 0.14 100.000% * 99.7480% (0.38 4.68 65.63) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.86 +/- 0.59 0.000% * 0.2520% (0.22 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.09, residual support = 65.6: HN VAL 24 - QG1 VAL 24 2.05 +/- 0.16 100.000% *100.0000% (0.73 4.09 65.63) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.09, residual support = 126.3: O HN GLU- 25 - HB2 GLU- 25 2.67 +/- 0.47 97.865% * 98.5221% (0.41 6.09 126.36) = 99.983% kept HN ASN 28 - HB2 GLU- 25 5.47 +/- 0.17 2.131% * 0.7719% (0.98 0.02 5.00) = 0.017% HN ASP- 44 - HB2 GLU- 25 15.44 +/- 0.48 0.004% * 0.3530% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.18 +/- 0.51 0.000% * 0.3530% (0.45 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.97, residual support = 126.3: O HN GLU- 25 - HB3 GLU- 25 2.58 +/- 0.65 97.394% * 98.4928% (0.41 5.97 126.36) = 99.979% kept HN ASN 28 - HB3 GLU- 25 5.57 +/- 0.21 2.602% * 0.7872% (0.98 0.02 5.00) = 0.021% HN ASP- 44 - HB3 GLU- 25 15.74 +/- 0.45 0.004% * 0.3600% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.58 +/- 0.66 0.000% * 0.3600% (0.45 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.26, residual support = 27.7: HN THR 26 - HB3 GLU- 25 3.24 +/- 0.23 99.997% * 98.7462% (0.34 5.26 27.74) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.75 +/- 0.62 0.003% * 0.8409% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.19 +/- 0.61 0.000% * 0.4130% (0.38 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 0.749, residual support = 0.747: HN SER 85 - HA SER 82 3.67 +/- 0.04 98.211% * 74.7723% (0.26 0.75 0.75) = 99.907% kept HN GLN 32 - HA GLU- 25 8.35 +/- 0.17 0.712% * 7.6870% (1.00 0.02 0.02) = 0.074% HN LEU 80 - HA SER 82 8.11 +/- 0.06 0.841% * 0.7686% (0.10 0.02 0.02) = 0.009% HN LEU 80 - HA GLU- 25 11.37 +/- 0.35 0.113% * 2.3726% (0.31 0.02 0.02) = 0.004% HN ALA 34 - HA GLU- 25 12.24 +/- 0.17 0.071% * 3.1602% (0.41 0.02 0.02) = 0.003% HN SER 85 - HA GLU- 25 13.91 +/- 0.45 0.034% * 6.1553% (0.80 0.02 0.02) = 0.003% HN GLN 32 - HA SER 82 17.28 +/- 0.57 0.009% * 2.4901% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 20.15 +/- 0.50 0.004% * 1.0237% (0.13 0.02 0.02) = 0.000% HN CYSS 53 - HA SER 82 19.89 +/- 0.25 0.004% * 0.3842% (0.05 0.02 0.02) = 0.000% HN CYSS 53 - HA GLU- 25 24.74 +/- 0.51 0.001% * 1.1861% (0.15 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 5.42, residual support = 103.5: O HN GLU- 25 - HA GLU- 25 2.72 +/- 0.01 84.085% * 44.6493% (0.41 5.97 126.36) = 81.189% kept HN ASN 28 - HA GLU- 25 3.60 +/- 0.09 15.886% * 54.7544% (0.98 3.07 5.00) = 18.811% kept HN ASN 28 - HA SER 82 12.88 +/- 0.45 0.008% * 0.1156% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 11.63 +/- 0.53 0.014% * 0.0485% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 14.70 +/- 0.49 0.003% * 0.1632% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 15.31 +/- 0.29 0.003% * 0.0529% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.51 +/- 0.35 0.000% * 0.1632% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 28.87 +/- 0.40 0.000% * 0.0529% (0.15 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2405 (7.59, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 0.582, support = 1.57, residual support = 4.93: HD21 ASN 28 - HA GLU- 25 2.87 +/- 0.56 93.516% * 47.6508% (0.61 1.39 5.00) = 93.898% kept HN ALA 84 - HA SER 82 4.86 +/- 0.08 6.199% * 46.7014% (0.20 4.22 3.89) = 6.100% kept HE21 GLN 32 - HA GLU- 25 10.03 +/- 1.47 0.166% * 0.2510% (0.22 0.02 0.02) = 0.001% HN ALA 84 - HA GLU- 25 11.91 +/- 0.42 0.026% * 0.6838% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HA GLU- 25 11.34 +/- 0.49 0.037% * 0.4635% (0.41 0.02 0.02) = 0.000% HD21 ASN 28 - HA SER 82 12.67 +/- 0.70 0.025% * 0.2215% (0.20 0.02 0.02) = 0.000% HZ2 TRP 87 - HA SER 82 11.95 +/- 0.14 0.028% * 0.1501% (0.13 0.02 0.02) = 0.000% HN LEU 63 - HA GLU- 25 25.35 +/- 0.43 0.000% * 1.1174% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 27.12 +/- 0.52 0.000% * 1.0665% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 21.46 +/- 0.44 0.001% * 0.2215% (0.20 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 23.47 +/- 0.20 0.000% * 0.3455% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 26.72 +/- 0.62 0.000% * 0.6838% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 20.52 +/- 1.71 0.001% * 0.0813% (0.07 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 26.46 +/- 0.38 0.000% * 0.3620% (0.32 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.22, residual support = 5.0: HB2 ASN 28 - HA GLU- 25 3.10 +/- 0.13 97.302% * 91.5985% (0.99 1.22 5.00) = 99.988% kept HB2 ASP- 86 - HA SER 82 5.78 +/- 0.28 2.492% * 0.3550% (0.24 0.02 0.02) = 0.010% QE LYS+ 33 - HA GLU- 25 11.54 +/- 1.62 0.051% * 1.5059% (1.00 0.02 0.02) = 0.001% HB2 ASP- 86 - HA GLU- 25 12.00 +/- 0.48 0.031% * 1.0959% (0.73 0.02 0.02) = 0.000% HB2 ASN 35 - HA GLU- 25 12.54 +/- 0.31 0.023% * 0.5664% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 12.02 +/- 0.17 0.029% * 0.2965% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 14.02 +/- 0.54 0.012% * 0.4846% (0.32 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 13.24 +/- 0.73 0.018% * 0.2987% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.75 +/- 0.45 0.034% * 0.0968% (0.06 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 17.46 +/- 0.66 0.003% * 0.9154% (0.61 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 24.05 +/- 1.47 0.000% * 1.3932% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.32 +/- 1.16 0.001% * 0.4878% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 19.68 +/- 0.51 0.002% * 0.1835% (0.12 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.79 +/- 0.74 0.000% * 0.2043% (0.14 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 27.70 +/- 1.12 0.000% * 0.4513% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 29.98 +/- 0.80 0.000% * 0.0662% (0.04 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.291, support = 0.0186, residual support = 3.16: QB ALA 84 - HA SER 82 5.19 +/- 0.07 78.744% * 2.6264% (0.32 0.02 3.89) = 81.303% kept HB2 LEU 31 - HA GLU- 25 8.09 +/- 0.15 5.510% * 2.7903% (0.34 0.02 0.02) = 6.044% kept HB3 LEU 80 - HA SER 82 7.26 +/- 0.50 11.411% * 1.2898% (0.16 0.02 0.02) = 5.786% kept HB3 LEU 80 - HA GLU- 25 9.98 +/- 0.35 1.590% * 3.9817% (0.49 0.02 0.02) = 2.489% QB ALA 84 - HA GLU- 25 11.82 +/- 0.35 0.574% * 8.1077% (0.99 0.02 0.02) = 1.829% HB3 LEU 73 - HA GLU- 25 10.77 +/- 0.41 1.007% * 3.3630% (0.41 0.02 0.02) = 1.331% HG3 LYS+ 33 - HA GLU- 25 13.30 +/- 1.36 0.377% * 2.2744% (0.28 0.02 0.02) = 0.337% HG LEU 98 - HA GLU- 25 16.38 +/- 0.90 0.084% * 7.7381% (0.95 0.02 0.02) = 0.255% HB3 ASP- 44 - HA GLU- 25 17.95 +/- 0.55 0.046% * 5.9400% (0.73 0.02 0.02) = 0.109% HB3 PRO 93 - HA SER 82 16.81 +/- 0.27 0.068% * 2.6440% (0.32 0.02 0.02) = 0.071% HG LEU 98 - HA SER 82 16.93 +/- 0.69 0.068% * 2.5067% (0.31 0.02 0.02) = 0.067% HB3 PRO 93 - HA GLU- 25 20.59 +/- 0.58 0.020% * 8.1620% (1.00 0.02 0.02) = 0.065% HB3 LEU 73 - HA SER 82 15.27 +/- 0.37 0.122% * 1.0894% (0.13 0.02 0.02) = 0.052% HB VAL 42 - HA GLU- 25 18.02 +/- 0.55 0.045% * 2.7903% (0.34 0.02 0.02) = 0.050% HB2 LEU 31 - HA SER 82 15.11 +/- 0.52 0.133% * 0.9039% (0.11 0.02 0.02) = 0.047% HB3 ASP- 44 - HA SER 82 17.67 +/- 0.24 0.051% * 1.9242% (0.24 0.02 0.02) = 0.038% HG3 LYS+ 106 - HA GLU- 25 22.32 +/- 0.80 0.013% * 5.2918% (0.65 0.02 0.02) = 0.026% HG3 LYS+ 106 - HA SER 82 18.96 +/- 0.82 0.034% * 1.7142% (0.21 0.02 0.02) = 0.023% HB2 LEU 63 - HA GLU- 25 23.92 +/- 0.69 0.008% * 4.9615% (0.61 0.02 0.02) = 0.016% HG3 LYS+ 102 - HA GLU- 25 23.39 +/- 1.54 0.010% * 3.6674% (0.45 0.02 0.02) = 0.015% HB VAL 42 - HA SER 82 20.52 +/- 0.28 0.021% * 0.9039% (0.11 0.02 0.02) = 0.007% HG3 LYS+ 65 - HA GLU- 25 25.22 +/- 1.05 0.006% * 2.7903% (0.34 0.02 0.02) = 0.007% QB ALA 124 - HA GLU- 25 29.82 +/- 0.90 0.002% * 7.0957% (0.87 0.02 0.02) = 0.006% HG3 LYS+ 102 - HA SER 82 23.14 +/- 1.10 0.010% * 1.1880% (0.15 0.02 0.02) = 0.005% HB2 LEU 63 - HA SER 82 24.73 +/- 0.56 0.007% * 1.6072% (0.20 0.02 0.02) = 0.004% HG2 LYS+ 111 - HA SER 82 21.82 +/- 0.73 0.014% * 0.7368% (0.09 0.02 0.02) = 0.004% HG3 LYS+ 33 - HA SER 82 22.48 +/- 1.03 0.012% * 0.7368% (0.09 0.02 0.02) = 0.004% HG2 LYS+ 111 - HA GLU- 25 28.67 +/- 0.87 0.003% * 2.2744% (0.28 0.02 0.02) = 0.003% HB2 LYS+ 112 - HA GLU- 25 32.53 +/- 0.58 0.001% * 4.3037% (0.53 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA SER 82 27.89 +/- 0.51 0.003% * 1.3942% (0.17 0.02 0.02) = 0.002% QB ALA 124 - HA SER 82 31.24 +/- 0.70 0.002% * 2.2986% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 65 - HA SER 82 29.13 +/- 1.00 0.003% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 20 structures by 1.07 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.451, support = 0.0174, residual support = 0.0174: QG2 VAL 108 - HA SER 82 14.74 +/- 0.71 67.199% * 7.4304% (0.30 0.02 0.02) = 54.322% kept QG2 VAL 108 - HA GLU- 25 20.68 +/- 0.84 8.816% * 22.9376% (0.92 0.02 0.02) = 22.000% kept HB2 LEU 104 - HA GLU- 25 22.90 +/- 0.60 4.918% * 19.8967% (0.80 0.02 0.02) = 10.646% kept QD1 ILE 119 - HA GLU- 25 25.16 +/- 0.90 2.802% * 12.0948% (0.49 0.02 0.02) = 3.687% HB2 LEU 104 - HA SER 82 23.14 +/- 0.27 4.565% * 6.4453% (0.26 0.02 0.02) = 3.201% HG LEU 63 - HA GLU- 25 25.00 +/- 1.22 2.961% * 5.5320% (0.22 0.02 0.02) = 1.782% QD1 ILE 119 - HA SER 82 24.36 +/- 0.68 3.367% * 3.9180% (0.16 0.02 0.02) = 1.435% HG3 LYS+ 112 - HA GLU- 25 30.79 +/- 0.89 0.836% * 15.0711% (0.61 0.02 0.02) = 1.370% HG3 LYS+ 112 - HA SER 82 26.64 +/- 0.81 1.997% * 4.8821% (0.20 0.02 0.02) = 1.061% HG LEU 63 - HA SER 82 25.51 +/- 0.61 2.539% * 1.7920% (0.07 0.02 0.02) = 0.495% Distance limit 4.42 A violated in 20 structures by 9.86 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.234, support = 1.37, residual support = 5.59: HB2 GLU- 29 - HA THR 26 2.21 +/- 0.26 96.903% * 16.2044% (0.22 1.04 2.22) = 86.793% kept HB2 GLU- 25 - HA THR 26 4.34 +/- 0.51 3.091% * 77.2893% (0.31 3.57 27.74) = 13.207% kept HB3 ASP- 76 - HA THR 26 13.55 +/- 0.60 0.002% * 1.2595% (0.90 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.81 +/- 0.33 0.001% * 1.2595% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.37 +/- 1.56 0.002% * 0.5773% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 20.12 +/- 1.16 0.000% * 1.3285% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 17.73 +/- 0.42 0.000% * 0.6836% (0.49 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 19.09 +/- 0.56 0.000% * 0.4334% (0.31 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.72 +/- 0.48 0.000% * 0.9647% (0.69 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.24, residual support = 27.9: O HN THR 26 - HA THR 26 2.84 +/- 0.01 99.994% * 98.4489% (0.34 4.24 27.85) = 100.000% kept HN LEU 71 - HA THR 26 14.38 +/- 0.31 0.006% * 1.0403% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 28.81 +/- 0.54 0.000% * 0.5109% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2411 (8.32, 4.15, 66.74 ppm): 6 chemical-shift based assignments, quality = 0.38, support = 1.24, residual support = 3.06: HN GLU- 29 - HA THR 26 2.96 +/- 0.06 91.982% * 13.8653% (0.22 0.94 2.22) = 66.089% kept HN GLN 30 - HA THR 26 4.46 +/- 0.09 8.004% * 81.7577% (0.69 1.80 4.71) = 33.910% kept HN GLU- 14 - HA THR 26 15.17 +/- 2.28 0.008% * 1.2927% (0.98 0.02 0.02) = 0.001% HN ASP- 86 - HA THR 26 15.81 +/- 0.31 0.004% * 0.7999% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 19.01 +/- 0.57 0.001% * 1.1016% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.69 +/- 2.15 0.001% * 1.1828% (0.90 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2412 (7.36, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 14.3: HN THR 23 - HB THR 26 2.88 +/- 0.20 98.600% * 91.7939% (0.38 2.25 14.28) = 99.967% kept HD2 HIS 22 - HB THR 26 5.97 +/- 0.32 1.391% * 2.1548% (0.99 0.02 0.02) = 0.033% HD21 ASN 35 - HB THR 26 15.14 +/- 0.67 0.005% * 1.4934% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 19.01 +/- 0.36 0.001% * 2.1548% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 20.72 +/- 0.34 0.001% * 1.6615% (0.76 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 18.12 +/- 0.61 0.002% * 0.7416% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.34, residual support = 19.9: HN TRP 27 - HB THR 26 2.80 +/- 0.10 99.975% * 97.4643% (0.84 3.34 19.93) = 100.000% kept HD1 TRP 87 - HB THR 26 12.30 +/- 0.24 0.014% * 0.6055% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.05 +/- 0.18 0.004% * 0.3398% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.15 +/- 0.20 0.002% * 0.6260% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 16.07 +/- 0.26 0.003% * 0.1222% (0.18 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 20.59 +/- 0.38 0.001% * 0.3398% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 20.34 +/- 0.45 0.001% * 0.2870% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 21.94 +/- 1.73 0.000% * 0.2154% (0.31 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.05, residual support = 27.9: O HN THR 26 - HB THR 26 2.19 +/- 0.05 99.999% * 99.8100% (0.80 4.05 27.85) = 100.000% kept HN LEU 71 - HB THR 26 15.11 +/- 0.35 0.001% * 0.1900% (0.31 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 0.75, residual support = 2.74: HA CYS 21 - QG2 THR 26 2.15 +/- 0.13 99.627% * 81.7100% (0.18 0.75 2.74) = 99.952% kept HA ALA 20 - QG2 THR 26 5.51 +/- 0.14 0.360% * 10.7923% (0.87 0.02 0.02) = 0.048% HA LEU 71 - QG2 THR 26 9.69 +/- 0.22 0.013% * 1.9197% (0.15 0.02 0.02) = 0.000% HA LYS+ 102 - QG2 THR 26 18.18 +/- 0.59 0.000% * 5.5780% (0.45 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.838, support = 0.0187, residual support = 0.0187: HB2 GLU- 14 - QG2 THR 26 10.41 +/- 1.45 70.288% * 18.7520% (0.92 0.02 0.02) = 78.719% kept HB2 PRO 93 - QG2 THR 26 14.55 +/- 0.38 10.655% * 12.3210% (0.61 0.02 0.02) = 7.841% kept HG2 MET 11 - QG2 THR 26 16.66 +/- 2.48 5.896% * 19.2160% (0.95 0.02 0.02) = 6.767% kept HG3 PRO 52 - QG2 THR 26 17.73 +/- 0.28 3.200% * 17.6208% (0.87 0.02 0.02) = 3.367% HG2 PRO 58 - QG2 THR 26 20.76 +/- 0.37 1.244% * 17.6208% (0.87 0.02 0.02) = 1.310% HB2 PRO 68 - QG2 THR 26 15.95 +/- 0.52 6.254% * 3.1343% (0.15 0.02 0.02) = 1.171% HB2 ARG+ 54 - QG2 THR 26 21.06 +/- 0.45 1.126% * 6.2698% (0.31 0.02 0.02) = 0.422% HB VAL 108 - QG2 THR 26 20.53 +/- 0.30 1.337% * 5.0653% (0.25 0.02 0.02) = 0.404% Distance limit 3.81 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 4.71: T HG2 GLN 30 - QG2 THR 26 3.00 +/- 0.14 99.492% * 95.2595% (0.99 0.75 4.71) = 99.987% kept HB3 ASN 28 - QG2 THR 26 7.29 +/- 0.13 0.505% * 2.4734% (0.97 0.02 0.21) = 0.013% QE LYS+ 121 - QG2 THR 26 20.22 +/- 0.79 0.001% * 1.5545% (0.61 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 20.45 +/- 0.66 0.001% * 0.7126% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.813, support = 2.64, residual support = 9.43: QD2 LEU 80 - HB3 TRP 27 3.06 +/- 0.20 83.823% * 59.7665% (0.80 2.72 9.40) = 93.681% kept QD1 LEU 73 - HB3 TRP 27 4.73 +/- 0.66 8.757% * 38.5083% (1.00 1.40 9.84) = 6.306% kept QG1 VAL 83 - HB3 TRP 27 4.74 +/- 0.47 7.398% * 0.0961% (0.18 0.02 3.40) = 0.013% QD1 LEU 63 - HB3 TRP 27 14.16 +/- 0.60 0.009% * 0.5489% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 15.70 +/- 1.00 0.005% * 0.3108% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 15.83 +/- 0.86 0.005% * 0.3108% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 18.99 +/- 0.52 0.002% * 0.4585% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.52, residual support = 23.8: T HA VAL 24 - HB3 TRP 27 3.49 +/- 0.03 99.359% * 98.6963% (0.76 2.52 23.79) = 99.999% kept HA VAL 83 - HB3 TRP 27 8.21 +/- 0.45 0.624% * 0.1389% (0.14 0.02 3.40) = 0.001% T HA LYS+ 38 - HB3 TRP 27 16.14 +/- 0.34 0.010% * 1.0063% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 17.24 +/- 0.66 0.007% * 0.1584% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 23.8: HA VAL 24 - HB2 TRP 27 2.05 +/- 0.10 99.999% * 99.1878% (0.97 3.00 23.79) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.50 +/- 0.35 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 19.09 +/- 0.59 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 22.13 +/- 0.53 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2422 (0.59, 3.56, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.16, residual support = 9.4: QD2 LEU 80 - HB2 TRP 27 3.01 +/- 0.22 80.590% * 97.2978% (0.98 3.16 9.40) = 99.932% kept QG1 VAL 83 - HB2 TRP 27 4.08 +/- 0.42 17.161% * 0.2356% (0.38 0.02 3.40) = 0.052% QD1 LEU 73 - HB2 TRP 27 5.71 +/- 0.66 2.238% * 0.5631% (0.90 0.02 9.84) = 0.016% QD1 LEU 63 - HB2 TRP 27 15.54 +/- 0.57 0.004% * 0.5631% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 16.70 +/- 0.82 0.003% * 0.5244% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 20.37 +/- 0.51 0.001% * 0.6223% (0.99 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 17.06 +/- 0.99 0.003% * 0.1938% (0.31 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 2.84, residual support = 17.5: QD1 LEU 31 - HA ASN 28 2.66 +/- 0.51 100.000% *100.0000% (0.76 2.84 17.52) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 5.05, residual support = 89.2: O T HA GLU- 29 - HG3 GLU- 29 2.84 +/- 0.23 99.749% * 93.9178% (0.22 5.05 89.18) = 99.998% kept T HA LYS+ 33 - HG3 GLU- 29 8.77 +/- 0.81 0.214% * 0.5701% (0.34 0.02 0.02) = 0.001% HB2 SER 37 - HG3 GLU- 29 13.60 +/- 1.50 0.016% * 1.6130% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 16.77 +/- 0.89 0.004% * 1.0812% (0.65 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.07 +/- 0.90 0.011% * 0.3308% (0.20 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.38 +/- 0.97 0.002% * 1.1481% (0.69 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 15.57 +/- 0.96 0.004% * 0.2579% (0.15 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 31.37 +/- 0.77 0.000% * 1.0812% (0.65 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 90.5: O HD1 TRP 27 - HB2 TRP 27 2.66 +/- 0.03 99.867% * 98.5334% (0.98 3.66 90.50) = 99.999% kept HE21 GLN 30 - HB2 TRP 27 8.19 +/- 0.54 0.132% * 0.5075% (0.92 0.02 0.02) = 0.001% QD PHE 59 - HB2 TRP 27 19.01 +/- 0.50 0.001% * 0.5389% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 22.73 +/- 0.39 0.000% * 0.4202% (0.76 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.19, residual support = 90.5: O HN TRP 27 - HB2 TRP 27 2.11 +/- 0.05 99.950% * 98.1682% (0.76 5.19 90.50) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 7.73 +/- 0.21 0.043% * 0.4573% (0.92 0.02 6.25) = 0.000% HN GLU- 36 - HB2 TRP 27 13.74 +/- 0.25 0.001% * 0.2804% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.71 +/- 0.21 0.001% * 0.4686% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 11.61 +/- 0.26 0.004% * 0.0670% (0.14 0.02 6.25) = 0.000% HN ALA 91 - HB2 TRP 27 17.05 +/- 0.33 0.000% * 0.2036% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 18.43 +/- 1.68 0.000% * 0.1859% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 20.03 +/- 0.47 0.000% * 0.1690% (0.34 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.76, residual support = 34.6: HN ASN 28 - HB2 TRP 27 3.00 +/- 0.08 94.208% * 99.4883% (0.92 4.76 34.60) = 99.996% kept HN GLU- 25 - HB2 TRP 27 4.80 +/- 0.09 5.691% * 0.0699% (0.15 0.02 0.17) = 0.004% HN ASP- 44 - HB2 TRP 27 9.51 +/- 0.52 0.100% * 0.0793% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 20.21 +/- 0.37 0.001% * 0.3626% (0.80 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 3.67, residual support = 90.5: O HE3 TRP 27 - HB3 TRP 27 2.64 +/- 0.07 97.197% * 97.1873% (0.76 3.67 90.50) = 99.980% kept HN THR 23 - HB3 TRP 27 4.93 +/- 0.32 2.681% * 0.6795% (0.98 0.02 2.13) = 0.019% HD2 HIS 22 - HB3 TRP 27 8.38 +/- 0.76 0.116% * 0.1543% (0.22 0.02 0.02) = 0.000% QE PHE 95 - HB3 TRP 27 14.82 +/- 0.56 0.003% * 0.6871% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 18.76 +/- 0.45 0.001% * 0.4762% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 16.84 +/- 0.25 0.001% * 0.2365% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 21.43 +/- 0.53 0.000% * 0.5791% (0.84 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.19, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.54, residual support = 90.5: O HD1 TRP 27 - HB3 TRP 27 3.78 +/- 0.04 98.215% * 98.4857% (0.98 3.54 90.50) = 99.990% kept HE21 GLN 30 - HB3 TRP 27 7.46 +/- 0.41 1.772% * 0.5240% (0.92 0.02 0.02) = 0.010% QD PHE 59 - HB3 TRP 27 17.50 +/- 0.50 0.010% * 0.5564% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 21.66 +/- 0.30 0.003% * 0.4338% (0.76 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.87, residual support = 90.5: O HN TRP 27 - HB3 TRP 27 2.89 +/- 0.09 99.653% * 98.0511% (0.76 4.87 90.50) = 99.998% kept HD1 TRP 87 - HB3 TRP 27 7.63 +/- 0.18 0.296% * 0.4865% (0.92 0.02 6.25) = 0.001% HN GLU- 36 - HB3 TRP 27 13.82 +/- 0.17 0.008% * 0.2984% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB3 TRP 27 15.16 +/- 0.23 0.005% * 0.4985% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 11.14 +/- 0.23 0.031% * 0.0713% (0.14 0.02 6.25) = 0.000% HN ALA 91 - HB3 TRP 27 16.22 +/- 0.29 0.003% * 0.2167% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 17.91 +/- 1.61 0.002% * 0.1978% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 18.28 +/- 0.47 0.002% * 0.1798% (0.34 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 0.02, residual support = 34.6: HN ASN 28 - HB3 TRP 27 4.21 +/- 0.06 99.988% * 39.4923% (0.65 0.02 34.60) = 99.981% kept HN ASN 69 - HB3 TRP 27 18.87 +/- 0.41 0.012% * 60.5077% (0.99 0.02 0.02) = 0.019% Distance limit 4.11 A violated in 12 structures by 0.11 A, eliminated. Peak unassigned. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.49, residual support = 17.5: HN LEU 31 - HA ASN 28 3.13 +/- 0.08 99.919% * 95.0079% (0.22 3.49 17.52) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.13 +/- 0.20 0.030% * 2.3988% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.15 +/- 0.16 0.050% * 0.4286% (0.18 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 25.56 +/- 0.54 0.000% * 1.4843% (0.61 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 23.32 +/- 0.49 0.001% * 0.6804% (0.28 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.34, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 4.63, residual support = 8.06: HN GLN 30 - HA ASN 28 4.02 +/- 0.03 98.202% * 93.6685% (0.18 4.63 8.06) = 99.989% kept HN ASN 35 - HA ASN 28 7.90 +/- 0.14 1.720% * 0.5146% (0.22 0.02 0.02) = 0.010% HN LYS+ 99 - HA ASN 28 14.11 +/- 0.62 0.055% * 2.1336% (0.92 0.02 0.02) = 0.001% HN GLU- 14 - HA ASN 28 17.76 +/- 2.04 0.017% * 1.6784% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASN 28 20.57 +/- 2.32 0.006% * 2.0049% (0.87 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.74, residual support = 87.2: O HN ASN 28 - HB2 ASN 28 2.47 +/- 0.12 99.976% * 99.1977% (0.65 5.74 87.19) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.17 +/- 0.40 0.022% * 0.1076% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 16.73 +/- 0.62 0.001% * 0.1648% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.32 +/- 0.34 0.000% * 0.5299% (0.99 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.22, residual support = 87.2: O HD22 ASN 28 - HB3 ASN 28 3.68 +/- 0.19 99.989% * 99.8425% (0.98 3.22 87.19) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.95 +/- 0.38 0.011% * 0.1575% (0.25 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.22, residual support = 87.2: O HD21 ASN 28 - HB3 ASN 28 2.78 +/- 0.28 99.849% * 98.5264% (0.87 3.22 87.19) = 99.999% kept HZ2 TRP 87 - HB3 ASN 28 8.61 +/- 0.65 0.149% * 0.6906% (0.98 0.02 0.02) = 0.001% QE PHE 60 - HB3 ASN 28 17.47 +/- 0.58 0.002% * 0.4839% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 24.25 +/- 0.45 0.000% * 0.1757% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 27.40 +/- 0.53 0.000% * 0.1234% (0.18 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 5.44, residual support = 27.2: HN GLU- 29 - HB3 ASN 28 3.74 +/- 0.12 89.828% * 47.9916% (0.45 5.74 29.51) = 89.338% kept HN GLN 30 - HB3 ASN 28 5.38 +/- 0.08 10.101% * 50.9333% (0.92 2.96 8.06) = 10.661% kept HN ASP- 86 - HB3 ASN 28 13.27 +/- 0.39 0.047% * 0.3237% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASN 28 15.96 +/- 0.69 0.016% * 0.2112% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 18.79 +/- 2.16 0.007% * 0.2988% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 22.96 +/- 2.33 0.002% * 0.2414% (0.65 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.75, residual support = 87.2: O HN ASN 28 - HB3 ASN 28 3.54 +/- 0.02 98.106% * 99.5759% (0.92 5.75 87.19) = 99.999% kept HN GLU- 25 - HB3 ASN 28 6.86 +/- 0.13 1.866% * 0.0579% (0.15 0.02 5.00) = 0.001% HN ASP- 44 - HB3 ASN 28 14.00 +/- 0.47 0.026% * 0.0657% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 21.16 +/- 0.40 0.002% * 0.3005% (0.80 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.364, support = 0.0194, residual support = 7.82: HN GLN 30 - HB2 ASN 28 4.94 +/- 0.08 94.034% * 7.8959% (0.38 0.02 8.06) = 97.014% kept HN GLN 30 - HB2 ASN 35 8.32 +/- 0.47 4.282% * 2.4562% (0.12 0.02 0.02) = 1.374% HN LYS+ 99 - HB2 ASN 35 10.42 +/- 0.73 1.183% * 6.5298% (0.31 0.02 0.02) = 1.009% HN ASP- 86 - HB2 ASN 28 13.48 +/- 0.44 0.237% * 6.4934% (0.31 0.02 0.02) = 0.201% HN LYS+ 99 - HB2 ASN 28 17.06 +/- 0.63 0.057% * 20.9915% (1.00 0.02 0.02) = 0.157% HN GLU- 14 - HB2 ASN 28 18.27 +/- 2.13 0.048% * 19.9013% (0.95 0.02 0.02) = 0.126% HN GLU- 14 - HB2 ASN 35 17.40 +/- 1.75 0.061% * 6.1907% (0.29 0.02 0.02) = 0.050% HE1 HIS 122 - HB2 ASN 35 19.23 +/- 2.45 0.033% * 6.5298% (0.31 0.02 0.02) = 0.028% HE1 HIS 122 - HB2 ASN 28 23.26 +/- 2.30 0.010% * 20.9915% (1.00 0.02 0.02) = 0.027% HN ASP- 86 - HB2 ASN 35 17.14 +/- 0.48 0.055% * 2.0199% (0.10 0.02 0.02) = 0.014% Distance limit 3.53 A violated in 20 structures by 1.41 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.29, residual support = 87.2: O HD21 ASN 28 - HB2 ASN 28 2.45 +/- 0.40 99.844% * 97.6024% (0.61 3.29 87.19) = 99.999% kept HZ2 TRP 87 - HB2 ASN 28 9.49 +/- 0.57 0.049% * 0.7840% (0.80 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 9.06 +/- 0.54 0.074% * 0.2439% (0.25 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASN 35 10.74 +/- 0.35 0.031% * 0.1847% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 28 17.24 +/- 0.53 0.002% * 0.9038% (0.92 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 17.30 +/- 0.72 0.002% * 0.2812% (0.29 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 1 structures by 0.01 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.6, residual support = 23.3: O HN GLN 30 - HA GLU- 29 3.57 +/- 0.01 96.298% * 96.2765% (0.49 5.60 23.27) = 99.996% kept HN GLN 30 - HA GLN 32 6.79 +/- 0.07 2.029% * 0.0770% (0.11 0.02 1.46) = 0.002% HN GLN 30 - HA LYS+ 33 7.21 +/- 0.23 1.442% * 0.0942% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA GLU- 29 14.90 +/- 2.17 0.027% * 0.6997% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 12.66 +/- 1.94 0.073% * 0.1919% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.63 +/- 0.64 0.052% * 0.1526% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.56 +/- 0.61 0.010% * 0.6813% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.83 +/- 0.41 0.029% * 0.1869% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.78 +/- 0.31 0.009% * 0.2902% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 16.83 +/- 1.93 0.011% * 0.1567% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.12 +/- 2.25 0.002% * 0.6997% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.55 +/- 2.12 0.004% * 0.1919% (0.27 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 16.98 +/- 0.51 0.008% * 0.0650% (0.09 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.68 +/- 2.39 0.003% * 0.1567% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.40 +/- 0.46 0.003% * 0.0796% (0.11 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 15 structures by 0.11 A, kept and volume modified. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.512, support = 5.72, residual support = 75.5: O HN GLU- 29 - HB2 GLU- 29 2.18 +/- 0.11 89.329% * 30.9807% (0.41 5.71 89.18) = 79.174% kept HN GLN 30 - HB2 GLU- 29 3.13 +/- 0.28 10.668% * 68.2364% (0.90 5.76 23.27) = 20.825% kept HN GLU- 14 - HB2 GLU- 29 14.05 +/- 2.32 0.002% * 0.2206% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.52 +/- 0.34 0.000% * 0.2206% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 17.75 +/- 0.60 0.000% * 0.1602% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 21.87 +/- 2.13 0.000% * 0.1814% (0.69 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.695, support = 5.12, residual support = 50.6: HN GLN 30 - HB3 GLU- 29 3.52 +/- 0.22 44.728% * 62.5719% (0.90 4.62 23.27) = 58.504% kept O HN GLU- 29 - HB3 GLU- 29 3.39 +/- 0.25 54.939% * 36.1327% (0.41 5.82 89.18) = 41.495% kept HN GLN 30 - QB GLU- 36 9.07 +/- 0.28 0.156% * 0.0839% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 12.89 +/- 2.39 0.035% * 0.2524% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 9.86 +/- 0.30 0.094% * 0.0385% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 13.82 +/- 1.90 0.018% * 0.0782% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 12.88 +/- 0.44 0.019% * 0.0568% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.84 +/- 0.45 0.003% * 0.2524% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 17.62 +/- 0.64 0.003% * 0.1833% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 21.66 +/- 2.11 0.001% * 0.2075% (0.69 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 19.35 +/- 2.08 0.002% * 0.0643% (0.21 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 19.65 +/- 0.42 0.001% * 0.0782% (0.26 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 4.36, residual support = 89.2: O T HG2 GLU- 29 - HB3 GLU- 29 2.58 +/- 0.03 44.884% * 97.8322% (0.99 4.36 89.18) = 99.976% kept O T HG2 GLU- 36 - QB GLU- 36 2.49 +/- 0.07 55.069% * 0.0190% (0.04 0.02 82.56) = 0.024% T HG2 GLU- 29 - QB GLU- 36 8.67 +/- 0.43 0.033% * 0.1390% (0.31 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 10.72 +/- 1.20 0.011% * 0.0613% (0.14 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 17.17 +/- 0.56 0.001% * 0.4487% (0.99 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 17.80 +/- 0.40 0.000% * 0.2563% (0.57 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.61 +/- 0.75 0.000% * 0.1259% (0.28 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 18.39 +/- 0.71 0.000% * 0.1390% (0.31 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.48 +/- 0.59 0.001% * 0.0390% (0.09 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.88 +/- 0.61 0.000% * 0.3110% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 20.92 +/- 0.32 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.58 +/- 0.63 0.000% * 0.2563% (0.57 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 22.41 +/- 0.46 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 24.54 +/- 0.78 0.000% * 0.0963% (0.21 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 21.97 +/- 0.30 0.000% * 0.0278% (0.06 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 26.93 +/- 0.61 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: QD LYS+ 33 - HA GLN 30 4.18 +/- 0.37 99.868% * 23.5232% (0.95 0.02 0.02) = 99.942% kept HD2 LYS+ 74 - HA GLN 30 13.21 +/- 0.34 0.115% * 9.3329% (0.38 0.02 0.02) = 0.045% QB ALA 57 - HA GLN 30 18.94 +/- 0.40 0.013% * 17.0813% (0.69 0.02 0.02) = 0.010% HB3 LEU 123 - HA GLN 30 27.21 +/- 0.63 0.001% * 23.5232% (0.95 0.02 0.02) = 0.001% HD3 LYS+ 111 - HA GLN 30 28.39 +/- 0.87 0.001% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 27.75 +/- 0.59 0.001% * 8.4823% (0.34 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 10 structures by 0.19 A, eliminated. Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.02, residual support = 0.02: QD1 LEU 71 - HA GLN 30 4.13 +/- 1.02 99.929% * 8.2693% (0.15 0.02 0.02) = 99.825% kept HB3 LEU 104 - HA GLN 30 17.96 +/- 0.51 0.036% * 22.0331% (0.41 0.02 0.02) = 0.097% QD2 LEU 123 - HA GLN 30 23.13 +/- 0.44 0.008% * 48.0646% (0.90 0.02 0.02) = 0.045% HG3 LYS+ 121 - HA GLN 30 21.75 +/- 0.70 0.012% * 13.3638% (0.25 0.02 0.02) = 0.019% QD1 LEU 123 - HA GLN 30 20.84 +/- 0.54 0.014% * 8.2693% (0.15 0.02 0.02) = 0.014% Distance limit 4.36 A violated in 3 structures by 0.31 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.41, residual support = 160.1: O HN GLN 30 - HA GLN 30 2.83 +/- 0.00 97.573% * 99.0002% (0.98 6.41 160.12) = 99.996% kept HN GLU- 29 - HA GLN 30 5.25 +/- 0.03 2.382% * 0.1784% (0.57 0.02 23.27) = 0.004% HN GLU- 14 - HA GLN 30 11.63 +/- 1.98 0.034% * 0.2164% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 13.89 +/- 0.60 0.007% * 0.1413% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.11 +/- 0.39 0.002% * 0.2980% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 17.74 +/- 2.19 0.002% * 0.1658% (0.53 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.51, residual support = 160.1: O HN GLN 30 - HB2 GLN 30 3.56 +/- 0.01 96.659% * 99.0146% (0.98 6.51 160.12) = 99.994% kept HN GLU- 29 - HB2 GLN 30 6.29 +/- 0.04 3.163% * 0.1758% (0.57 0.02 23.27) = 0.006% HN GLU- 14 - HB2 GLN 30 12.16 +/- 1.84 0.096% * 0.2133% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 12.55 +/- 0.58 0.053% * 0.1392% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 15.73 +/- 0.51 0.013% * 0.2937% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 15.70 +/- 2.20 0.017% * 0.1634% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.86, residual support = 160.1: O HN GLN 30 - HB3 GLN 30 2.42 +/- 0.06 98.673% * 98.4276% (0.65 6.86 160.12) = 99.999% kept HN GLU- 29 - HB3 GLN 30 4.97 +/- 0.08 1.315% * 0.0878% (0.20 0.02 23.27) = 0.001% HN GLU- 14 - HB3 GLN 30 13.54 +/- 1.91 0.005% * 0.4395% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 13.03 +/- 0.51 0.004% * 0.3847% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 14.34 +/- 0.44 0.002% * 0.2511% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 16.80 +/- 2.19 0.001% * 0.4094% (0.92 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.38, residual support = 160.1: HN GLN 30 - HG2 GLN 30 2.31 +/- 0.12 97.849% * 98.5372% (0.65 7.38 160.12) = 99.998% kept HN GLU- 29 - HG2 GLN 30 4.37 +/- 0.14 2.142% * 0.0816% (0.20 0.02 23.27) = 0.002% HN GLU- 14 - HG2 GLN 30 12.32 +/- 2.07 0.007% * 0.4089% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 15.37 +/- 0.52 0.001% * 0.3579% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 15.79 +/- 0.45 0.001% * 0.2336% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.24 +/- 2.11 0.001% * 0.3808% (0.92 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.22, residual support = 160.1: O HE21 GLN 30 - HG2 GLN 30 2.70 +/- 0.65 99.591% * 98.5554% (0.87 4.22 160.12) = 99.998% kept HD1 TRP 27 - HG2 GLN 30 7.61 +/- 0.33 0.406% * 0.5373% (1.00 0.02 0.02) = 0.002% QD PHE 59 - HG2 GLN 30 18.27 +/- 0.25 0.002% * 0.5373% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 25.77 +/- 0.18 0.000% * 0.3699% (0.69 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.11, residual support = 160.1: O HE21 GLN 30 - HG3 GLN 30 2.79 +/- 0.35 98.966% * 97.3499% (0.87 3.11 160.12) = 99.998% kept HD1 TRP 27 - HG3 GLN 30 8.08 +/- 0.21 0.205% * 0.7200% (1.00 0.02 0.02) = 0.002% QD PHE 59 - HB2 PRO 93 6.76 +/- 0.26 0.620% * 0.0561% (0.08 0.02 0.02) = 0.000% QD PHE 59 - HB2 LYS+ 111 8.67 +/- 0.28 0.140% * 0.1447% (0.20 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 16.75 +/- 0.25 0.003% * 0.7200% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 PRO 93 10.35 +/- 0.13 0.046% * 0.0386% (0.05 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 12.43 +/- 0.67 0.016% * 0.0996% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 16.68 +/- 0.52 0.003% * 0.0561% (0.08 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 24.55 +/- 0.18 0.000% * 0.4957% (0.69 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 17.34 +/- 1.33 0.002% * 0.0488% (0.07 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 24.36 +/- 0.70 0.000% * 0.1447% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 25.79 +/- 1.57 0.000% * 0.1258% (0.17 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.28, residual support = 160.1: HN GLN 30 - HG3 GLN 30 3.63 +/- 0.05 94.579% * 97.7327% (0.65 6.28 160.12) = 99.994% kept HN GLU- 29 - HG3 GLN 30 5.90 +/- 0.08 5.163% * 0.0952% (0.20 0.02 23.27) = 0.005% HN GLU- 14 - HG3 GLN 30 11.98 +/- 1.94 0.117% * 0.4766% (0.99 0.02 0.02) = 0.001% HN LYS+ 99 - HG3 GLN 30 14.69 +/- 0.51 0.022% * 0.4171% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 16.71 +/- 2.06 0.012% * 0.4439% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 15.64 +/- 0.43 0.015% * 0.2722% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.24 +/- 0.58 0.018% * 0.0892% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 13.99 +/- 1.18 0.033% * 0.0346% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.51 +/- 0.21 0.016% * 0.0212% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.27 +/- 0.60 0.003% * 0.0838% (0.17 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 18.23 +/- 0.12 0.006% * 0.0325% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 20.80 +/- 0.63 0.003% * 0.0547% (0.11 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 18.22 +/- 0.35 0.006% * 0.0242% (0.05 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 22.93 +/- 1.12 0.002% * 0.0371% (0.08 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 26.29 +/- 0.59 0.001% * 0.0625% (0.13 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 19.77 +/- 0.45 0.004% * 0.0074% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 30.44 +/- 0.84 0.000% * 0.0958% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.07 +/- 0.65 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.177, support = 4.86, residual support = 37.5: HG LEU 31 - HB3 GLN 30 3.58 +/- 0.31 38.907% * 80.5508% (0.15 6.13 47.57) = 76.318% kept QD2 LEU 73 - HB3 GLN 30 3.26 +/- 0.42 61.088% * 15.9192% (0.25 0.75 5.19) = 23.682% kept T QD1 ILE 56 - HB3 GLN 30 16.87 +/- 0.29 0.003% * 0.8287% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 20.61 +/- 0.69 0.001% * 1.6687% (0.98 0.02 0.02) = 0.000% QD2 LEU 123 - HB3 GLN 30 22.59 +/- 0.48 0.001% * 1.0326% (0.61 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.14, residual support = 5.19: QD1 LEU 73 - HB3 GLN 30 2.21 +/- 0.59 99.673% * 96.8644% (0.87 3.14 5.19) = 99.998% kept QD2 LEU 80 - HB3 GLN 30 7.38 +/- 0.24 0.215% * 0.7043% (0.99 0.02 0.02) = 0.002% QG1 VAL 83 - HB3 GLN 30 8.40 +/- 0.46 0.093% * 0.2921% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 13.23 +/- 0.72 0.006% * 0.6164% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 13.22 +/- 0.47 0.006% * 0.6164% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 14.29 +/- 1.01 0.005% * 0.1976% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 18.61 +/- 0.39 0.001% * 0.7090% (1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.82, 2.04, 28.09 ppm): 3 chemical-shift based assignments, quality = 0.627, support = 0.02, residual support = 0.02: HG3 LYS+ 121 - HB2 GLN 30 19.77 +/- 0.68 22.716% * 36.6255% (0.65 0.02 0.02) = 39.247% kept QD2 LEU 123 - HB2 GLN 30 21.57 +/- 0.45 13.349% * 54.6388% (0.97 0.02 0.02) = 34.406% kept QD1 ILE 56 - HB2 GLN 30 16.60 +/- 0.29 63.935% * 8.7356% (0.15 0.02 0.02) = 26.347% kept Distance limit 3.82 A violated in 20 structures by 11.59 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.53, residual support = 5.19: QD1 LEU 73 - HB2 GLN 30 2.18 +/- 0.43 99.914% * 93.7787% (0.87 1.53 5.19) = 99.999% kept QD2 LEU 80 - HB2 GLN 30 8.63 +/- 0.26 0.049% * 1.3973% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB2 GLN 30 9.77 +/- 0.48 0.021% * 0.5796% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 12.45 +/- 0.70 0.006% * 1.2229% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 12.56 +/- 0.44 0.005% * 1.2229% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.46 +/- 1.01 0.004% * 0.3920% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 18.04 +/- 0.37 0.001% * 1.4067% (1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.76, residual support = 160.1: O T HA GLN 30 - HG3 GLN 30 3.71 +/- 0.02 89.264% * 95.9111% (0.65 4.76 160.12) = 99.995% kept HB THR 39 - HG3 GLN 30 10.29 +/- 0.54 0.207% * 0.4758% (0.76 0.02 0.02) = 0.001% HB2 CYSS 53 - HB2 PRO 93 5.83 +/- 0.76 7.918% * 0.0121% (0.02 0.02 1.54) = 0.001% QB SER 13 - HG3 GLN 30 12.54 +/- 2.36 0.135% * 0.4985% (0.80 0.02 0.02) = 0.001% HB3 SER 37 - HG3 GLN 30 10.86 +/- 0.51 0.149% * 0.3776% (0.61 0.02 0.02) = 0.001% T HD3 PRO 52 - HB2 PRO 93 7.81 +/- 0.71 1.177% * 0.0352% (0.06 0.02 6.95) = 0.000% HB THR 118 - HB2 LYS+ 111 8.65 +/- 0.39 0.594% * 0.0312% (0.05 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 15.46 +/- 0.71 0.018% * 0.6171% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 9.95 +/- 0.22 0.243% * 0.0294% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 12.91 +/- 0.53 0.053% * 0.0909% (0.15 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 13.11 +/- 0.65 0.049% * 0.0759% (0.12 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 17.05 +/- 0.30 0.010% * 0.3776% (0.61 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 11.42 +/- 0.40 0.109% * 0.0121% (0.02 0.02 0.02) = 0.000% HB2 CYSS 53 - HB2 LYS+ 111 13.42 +/- 0.56 0.041% * 0.0312% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 21.53 +/- 0.79 0.002% * 0.4521% (0.73 0.02 0.02) = 0.000% HB2 CYSS 53 - HG3 GLN 30 18.66 +/- 0.54 0.006% * 0.1552% (0.25 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 20.13 +/- 0.35 0.004% * 0.1552% (0.25 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.17 +/- 0.40 0.007% * 0.0481% (0.08 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 18.75 +/- 0.26 0.005% * 0.0314% (0.05 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 20.46 +/- 0.55 0.003% * 0.0371% (0.06 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 25.15 +/- 0.74 0.001% * 0.1240% (0.20 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.63 +/- 0.74 0.001% * 0.0956% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 22.27 +/- 1.19 0.002% * 0.0388% (0.06 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 26.47 +/- 0.56 0.001% * 0.0810% (0.13 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 22.84 +/- 0.59 0.002% * 0.0294% (0.05 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 28.69 +/- 1.01 0.000% * 0.1002% (0.16 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.37 +/- 0.76 0.000% * 0.0759% (0.12 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2459 (6.74, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.27, residual support = 13.7: HZ2 TRP 27 - QD1 LEU 31 2.28 +/- 0.24 99.997% * 99.7203% (0.87 1.27 13.67) = 100.000% kept HZ PHE 72 - QD1 LEU 31 13.51 +/- 0.45 0.003% * 0.2797% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2460 (7.60, 0.00, 23.44 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.24: HZ2 TRP 87 - QD1 LEU 31 2.52 +/- 0.23 98.720% * 90.2723% (0.76 0.75 2.24) = 99.960% kept HD21 ASN 28 - QD1 LEU 31 5.72 +/- 0.56 1.190% * 2.9077% (0.92 0.02 17.52) = 0.039% HN ALA 84 - QD1 LEU 31 8.40 +/- 0.49 0.074% * 0.8758% (0.28 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 31 11.55 +/- 0.52 0.013% * 0.6234% (0.20 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 31 17.07 +/- 0.43 0.001% * 2.4073% (0.76 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 31 19.63 +/- 0.36 0.001% * 2.0377% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.74 +/- 0.44 0.001% * 0.8758% (0.28 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 0.0199, residual support = 0.0199: HN ALA 88 - QD1 LEU 31 9.73 +/- 0.37 76.778% * 52.6698% (0.97 0.02 0.02) = 90.182% kept HN ASP- 105 - QD1 LEU 31 12.03 +/- 0.56 22.434% * 18.6164% (0.34 0.02 0.02) = 9.314% kept HN PHE 55 - QD1 LEU 31 20.89 +/- 0.39 0.787% * 28.7138% (0.53 0.02 0.02) = 0.504% Distance limit 4.64 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.59, residual support = 223.7: HN LEU 31 - HG LEU 31 2.28 +/- 0.27 99.983% * 99.1298% (0.67 7.59 223.74) = 100.000% kept HN LYS+ 38 - HG LEU 31 10.77 +/- 0.36 0.016% * 0.2022% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 20.79 +/- 0.60 0.000% * 0.2803% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 23.87 +/- 0.43 0.000% * 0.3098% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 24.52 +/- 0.42 0.000% * 0.0779% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 223.7: O HN LEU 31 - HB3 LEU 31 3.53 +/- 0.02 99.572% * 98.2453% (0.34 7.13 223.74) = 99.996% kept HN LYS+ 38 - HB3 LEU 31 8.79 +/- 0.26 0.426% * 0.8057% (1.00 0.02 0.02) = 0.004% HN ASP- 62 - HB3 LEU 31 22.52 +/- 0.50 0.001% * 0.3320% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 26.34 +/- 0.45 0.001% * 0.6171% (0.76 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.9, residual support = 44.9: HN GLN 32 - HB3 LEU 31 3.60 +/- 0.06 91.540% * 98.9369% (0.76 5.90 44.94) = 99.966% kept HN ALA 34 - HB3 LEU 31 5.37 +/- 0.12 8.421% * 0.3664% (0.84 0.02 3.41) = 0.034% HN LEU 80 - HB3 LEU 31 15.10 +/- 0.41 0.017% * 0.3185% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 14.55 +/- 0.49 0.021% * 0.1646% (0.38 0.02 0.02) = 0.000% HN CYSS 53 - HB3 LEU 31 24.29 +/- 0.40 0.001% * 0.2135% (0.49 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.56, residual support = 17.5: T HA ASN 28 - HB2 LEU 31 2.60 +/- 0.13 99.739% * 94.9474% (0.73 2.56 17.52) = 99.998% kept T HA ALA 34 - HB2 LEU 31 8.05 +/- 0.11 0.118% * 0.9175% (0.90 0.02 3.41) = 0.001% HA THR 26 - HB2 LEU 31 8.15 +/- 0.13 0.107% * 0.7818% (0.76 0.02 0.02) = 0.001% HA1 GLY 101 - HB2 LEU 31 11.48 +/- 2.81 0.035% * 1.0140% (0.99 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 22.71 +/- 0.44 0.000% * 0.7818% (0.76 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.11 +/- 0.63 0.000% * 1.0140% (0.99 0.02 0.02) = 0.000% HA CYSS 53 - HB2 LEU 31 23.22 +/- 0.38 0.000% * 0.1578% (0.15 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 27.11 +/- 0.45 0.000% * 0.2278% (0.22 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 27.85 +/- 1.05 0.000% * 0.1578% (0.15 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2467 (7.88, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.13, residual support = 223.7: O HN LEU 31 - HB2 LEU 31 2.45 +/- 0.08 99.974% * 98.2453% (0.34 7.13 223.74) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.72 +/- 0.21 0.026% * 0.8057% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 22.85 +/- 0.45 0.000% * 0.3320% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 26.26 +/- 0.38 0.000% * 0.6171% (0.76 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.9, residual support = 44.9: HN GLN 32 - HB2 LEU 31 2.56 +/- 0.11 99.050% * 98.9369% (0.76 5.90 44.94) = 99.996% kept HN ALA 34 - HB2 LEU 31 5.60 +/- 0.06 0.943% * 0.3664% (0.84 0.02 3.41) = 0.004% HN LEU 80 - HB2 LEU 31 14.27 +/- 0.34 0.003% * 0.3185% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 14.37 +/- 0.40 0.003% * 0.1646% (0.38 0.02 0.02) = 0.000% HN CYSS 53 - HB2 LEU 31 24.22 +/- 0.31 0.000% * 0.2135% (0.49 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.0, residual support = 223.7: O HN LEU 31 - HA LEU 31 2.78 +/- 0.03 99.788% * 98.2113% (0.34 7.00 223.74) = 99.998% kept HN LYS+ 38 - HA LEU 31 7.76 +/- 0.19 0.211% * 0.8213% (1.00 0.02 0.02) = 0.002% HN ASP- 62 - HA LEU 31 20.60 +/- 0.41 0.001% * 0.3384% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 25.41 +/- 0.35 0.000% * 0.6290% (0.76 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.784, support = 4.52, residual support = 33.6: O HN GLN 32 - HA LEU 31 3.62 +/- 0.01 37.750% * 80.8811% (0.76 5.77 44.94) = 72.578% kept HN ALA 34 - HA LEU 31 3.33 +/- 0.12 62.237% * 18.5361% (0.84 1.21 3.41) = 27.422% kept HN LEU 80 - HA LEU 31 15.39 +/- 0.38 0.007% * 0.2664% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 15.68 +/- 0.45 0.006% * 0.1377% (0.38 0.02 0.02) = 0.000% HN CYSS 53 - HA LEU 31 23.53 +/- 0.27 0.001% * 0.1786% (0.49 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 3.27: QD1 LEU 73 - HA LEU 31 3.58 +/- 0.19 99.189% * 87.6997% (0.49 1.22 3.27) = 99.978% kept QG1 VAL 83 - HA LEU 31 9.37 +/- 0.47 0.339% * 2.3567% (0.80 0.02 0.02) = 0.009% QD2 LEU 80 - HA LEU 31 9.71 +/- 0.29 0.259% * 2.5530% (0.87 0.02 0.02) = 0.008% QD1 LEU 104 - HA LEU 31 11.24 +/- 0.73 0.128% * 2.9171% (0.99 0.02 0.02) = 0.004% QD1 LEU 63 - HA LEU 31 13.76 +/- 0.42 0.033% * 1.4326% (0.49 0.02 0.02) = 0.001% QG2 ILE 89 - HA LEU 31 12.92 +/- 0.26 0.047% * 0.5825% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 31 19.18 +/- 0.40 0.004% * 2.4584% (0.84 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.21, residual support = 17.9: HD1 TRP 87 - QG2 VAL 83 1.94 +/- 0.29 99.683% * 95.6841% (0.53 3.21 17.92) = 99.997% kept HN TRP 27 - QG2 VAL 83 6.11 +/- 0.24 0.182% * 1.1322% (1.00 0.02 3.40) = 0.002% HE3 TRP 87 - QG2 VAL 83 6.02 +/- 0.33 0.125% * 0.5076% (0.45 0.02 17.92) = 0.001% HN ALA 91 - QG2 VAL 83 10.49 +/- 0.43 0.008% * 0.9457% (0.84 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 14.29 +/- 0.45 0.001% * 0.6410% (0.57 0.02 0.02) = 0.000% HN ALA 61 - QG2 VAL 83 16.99 +/- 0.70 0.000% * 0.8653% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 13.16 +/- 0.46 0.001% * 0.2241% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2473 (6.72, 0.08, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 14.77 +/- 0.56 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.44 A violated in 20 structures by 11.33 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.443, support = 0.0191, residual support = 0.0191: QD PHE 59 - QG2 VAL 42 7.78 +/- 0.29 78.321% * 17.5479% (0.39 0.02 0.02) = 69.598% kept HE21 GLN 30 - QG2 VAL 42 10.58 +/- 1.52 16.861% * 30.1124% (0.67 0.02 0.02) = 25.711% kept HD1 TRP 27 - QG2 VAL 42 12.65 +/- 0.35 4.349% * 17.5479% (0.39 0.02 0.02) = 3.864% HH2 TRP 49 - QG2 VAL 42 18.27 +/- 0.39 0.469% * 34.7918% (0.77 0.02 0.02) = 0.826% Distance limit 3.68 A violated in 20 structures by 3.84 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.77, support = 0.325, residual support = 1.27: QD2 LEU 40 - QG2 VAL 42 2.53 +/- 0.57 65.833% * 78.6713% (0.79 0.34 1.30) = 97.008% kept QD1 LEU 67 - QG2 VAL 42 2.97 +/- 0.64 33.149% * 4.7225% (0.80 0.02 0.02) = 2.932% QG2 ILE 103 - QG2 VAL 42 6.35 +/- 0.47 0.354% * 4.6912% (0.79 0.02 0.02) = 0.031% QD2 LEU 71 - QG2 VAL 42 6.85 +/- 0.28 0.371% * 2.3038% (0.39 0.02 2.47) = 0.016% HG3 LYS+ 74 - QG2 VAL 42 10.49 +/- 0.82 0.061% * 4.4773% (0.76 0.02 0.02) = 0.005% QD1 ILE 103 - QG2 VAL 42 7.47 +/- 0.51 0.130% * 1.7764% (0.30 0.02 0.02) = 0.004% T HB VAL 75 - QG2 VAL 42 10.27 +/- 0.65 0.040% * 2.3038% (0.39 0.02 0.02) = 0.002% QG2 ILE 119 - QG2 VAL 42 8.75 +/- 0.35 0.062% * 1.0537% (0.18 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 1 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2476 (6.75, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.96, residual support = 13.7: T HZ2 TRP 27 - QD2 LEU 31 2.59 +/- 0.18 85.959% * 99.9658% (0.99 3.96 13.67) = 99.994% kept T HZ2 TRP 27 - QG2 VAL 43 3.55 +/- 0.25 14.041% * 0.0342% (0.07 0.02 8.20) = 0.006% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 0.0188, residual support = 44.7: HE22 GLN 30 - QD2 LEU 31 7.65 +/- 0.64 70.555% * 41.3685% (0.90 0.02 47.57) = 93.946% kept HD22 ASN 69 - QD2 LEU 31 13.02 +/- 1.64 3.782% * 29.8401% (0.65 0.02 0.02) = 3.632% HE22 GLN 30 - QG2 VAL 43 9.48 +/- 0.68 20.456% * 2.7997% (0.06 0.02 0.02) = 1.843% HN TRP 49 - QD2 LEU 31 18.07 +/- 0.27 0.429% * 22.4526% (0.49 0.02 0.02) = 0.310% HD22 ASN 69 - QG2 VAL 43 13.95 +/- 1.08 2.137% * 2.0195% (0.04 0.02 0.02) = 0.139% HN TRP 49 - QG2 VAL 43 13.36 +/- 0.15 2.641% * 1.5195% (0.03 0.02 0.02) = 0.129% Distance limit 4.20 A violated in 20 structures by 3.45 A, eliminated. Peak unassigned. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 58.7: O T HA VAL 43 - QG2 VAL 43 2.16 +/- 0.08 99.586% * 97.5800% (0.50 3.00 58.66) = 99.999% kept T HA VAL 43 - QD2 LEU 31 5.47 +/- 0.21 0.389% * 0.1867% (0.14 0.02 0.02) = 0.001% HA HIS 22 - QG2 VAL 43 9.36 +/- 0.44 0.016% * 0.8879% (0.68 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 11.31 +/- 0.46 0.005% * 0.2548% (0.20 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 14.01 +/- 0.17 0.001% * 0.8475% (0.65 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 12.60 +/- 0.45 0.003% * 0.2432% (0.19 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2479 (6.34, 0.06, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.499, support = 1.08, residual support = 8.2: HZ3 TRP 27 - QG2 VAL 43 1.94 +/- 0.06 96.486% * 99.4697% (0.50 1.08 8.20) = 99.981% kept T HZ3 TRP 27 - QD2 LEU 31 3.45 +/- 0.25 3.514% * 0.5303% (0.14 0.02 13.67) = 0.019% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.47, residual support = 43.3: HN GLN 32 - QG GLN 32 3.32 +/- 0.72 92.024% * 99.2695% (0.92 4.47 43.30) = 99.991% kept HN ALA 34 - QG GLN 32 5.57 +/- 0.39 7.961% * 0.1072% (0.22 0.02 0.02) = 0.009% HN SER 85 - QG GLN 32 17.42 +/- 1.29 0.005% * 0.4647% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 16.75 +/- 1.29 0.007% * 0.0743% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.03 +/- 0.98 0.002% * 0.0843% (0.18 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2481 (8.05, 2.11, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.25, residual support = 43.3: O HN GLN 32 - QB GLN 32 2.20 +/- 0.14 99.314% * 99.2324% (0.92 4.25 43.30) = 99.999% kept HN ALA 34 - QB GLN 32 5.11 +/- 0.10 0.685% * 0.1126% (0.22 0.02 0.02) = 0.001% HN SER 85 - QB GLN 32 16.63 +/- 0.65 0.001% * 0.4883% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.78 +/- 0.38 0.001% * 0.0781% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.20 +/- 0.27 0.000% * 0.0886% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2484 (8.32, 4.00, 59.42 ppm): 18 chemical-shift based assignments, quality = 0.21, support = 5.94, residual support = 67.7: O HN GLU- 29 - HA GLU- 29 2.73 +/- 0.01 82.384% * 28.1045% (0.14 6.10 89.18) = 67.466% kept O HN GLN 30 - HA GLU- 29 3.57 +/- 0.01 16.670% * 66.9597% (0.36 5.60 23.27) = 32.525% kept HN GLN 30 - HA GLN 32 6.79 +/- 0.07 0.351% * 0.3672% (0.55 0.02 1.46) = 0.004% HN GLN 30 - HA LYS+ 33 7.21 +/- 0.23 0.250% * 0.3779% (0.57 0.02 0.02) = 0.003% HN GLU- 29 - HA GLN 32 7.37 +/- 0.12 0.216% * 0.1415% (0.21 0.02 0.02) = 0.001% HN GLU- 29 - HA LYS+ 33 8.59 +/- 0.35 0.089% * 0.1457% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 12.66 +/- 1.94 0.013% * 0.4356% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.63 +/- 0.64 0.009% * 0.3330% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.83 +/- 0.41 0.005% * 0.3427% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 14.90 +/- 2.17 0.005% * 0.2755% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 16.83 +/- 1.93 0.002% * 0.4233% (0.63 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 16.98 +/- 0.51 0.001% * 0.3330% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 16.56 +/- 0.61 0.002% * 0.2167% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.78 +/- 0.31 0.002% * 0.2167% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.55 +/- 2.12 0.001% * 0.3779% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.68 +/- 2.39 0.001% * 0.3672% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.40 +/- 0.46 0.000% * 0.3427% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.12 +/- 2.25 0.000% * 0.2390% (0.36 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.389, support = 4.19, residual support = 43.3: O HN GLN 32 - HA GLN 32 2.74 +/- 0.02 84.560% * 95.8449% (0.39 4.19 43.30) = 99.940% kept HN GLN 32 - HA GLU- 29 3.71 +/- 0.07 13.735% * 0.2977% (0.25 0.02 0.02) = 0.050% HN GLN 32 - HA LYS+ 33 5.26 +/- 0.05 1.700% * 0.4707% (0.40 0.02 12.89) = 0.010% HN SER 85 - HA GLN 32 18.49 +/- 0.47 0.001% * 0.7458% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 29 17.68 +/- 0.30 0.001% * 0.4854% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 21.57 +/- 0.43 0.000% * 0.7675% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.03 +/- 0.28 0.000% * 0.3933% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.38 +/- 0.28 0.001% * 0.2559% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.11 +/- 0.20 0.000% * 0.4047% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.87 +/- 0.26 0.001% * 0.0811% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 20.77 +/- 0.31 0.000% * 0.1247% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.44 +/- 0.34 0.000% * 0.1283% (0.11 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2486 (7.94, 4.01, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.9, residual support = 154.8: O HN LYS+ 33 - HA LYS+ 33 2.84 +/- 0.02 75.106% * 98.6298% (0.69 5.91 154.89) = 99.971% kept O HN LYS+ 33 - HA GLN 32 3.56 +/- 0.02 19.400% * 0.0859% (0.18 0.02 12.89) = 0.022% HN LYS+ 33 - HA GLU- 29 4.46 +/- 0.33 5.470% * 0.0932% (0.19 0.02 0.02) = 0.007% HN CYS 21 - HA GLU- 29 11.78 +/- 0.14 0.015% * 0.1217% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.15 +/- 0.21 0.003% * 0.4360% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 15.30 +/- 0.17 0.003% * 0.1121% (0.23 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 21.56 +/- 0.32 0.000% * 0.1212% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 18.74 +/- 0.44 0.001% * 0.0312% (0.06 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 19.01 +/- 0.26 0.001% * 0.0338% (0.07 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 26.03 +/- 0.46 0.000% * 0.2180% (0.45 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 26.53 +/- 0.43 0.000% * 0.0561% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 27.85 +/- 0.39 0.000% * 0.0609% (0.13 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2487 (7.29, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.367, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 8.76 +/- 0.35 92.533% * 5.4417% (0.14 0.02 0.02) = 67.853% kept QD PHE 60 - QB LYS+ 33 14.76 +/- 0.35 4.259% * 37.1179% (0.92 0.02 0.02) = 21.302% kept HN LYS+ 81 - QB LYS+ 33 18.47 +/- 0.59 1.059% * 39.4132% (0.98 0.02 0.02) = 5.625% kept HN LYS+ 66 - QB LYS+ 33 16.65 +/- 0.63 2.149% * 18.0271% (0.45 0.02 0.02) = 5.220% kept Distance limit 4.01 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.79, residual support = 154.9: O HN LYS+ 33 - QB LYS+ 33 2.16 +/- 0.26 99.995% * 99.7353% (0.97 5.79 154.89) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.46 +/- 0.30 0.005% * 0.2022% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 22.17 +/- 0.60 0.000% * 0.0625% (0.18 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2489 (8.07, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.94, residual support = 43.1: HN ALA 34 - QB LYS+ 33 2.78 +/- 0.13 94.033% * 99.1444% (0.92 5.94 43.11) = 99.985% kept HN GLN 32 - QB LYS+ 33 4.51 +/- 0.30 5.963% * 0.2339% (0.65 0.02 12.89) = 0.015% HN LEU 80 - QB LYS+ 33 16.43 +/- 0.52 0.002% * 0.3020% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 18.23 +/- 0.52 0.001% * 0.1005% (0.28 0.02 0.02) = 0.000% HN CYSS 53 - QB LYS+ 33 23.54 +/- 0.26 0.000% * 0.2193% (0.61 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.329, support = 0.0191, residual support = 0.0191: HN GLY 16 - QB LYS+ 33 10.68 +/- 0.66 85.986% * 8.4971% (0.20 0.02 0.02) = 65.119% kept HN ILE 103 - QB LYS+ 33 15.76 +/- 0.38 8.748% * 24.3087% (0.57 0.02 0.02) = 18.954% kept HN SER 82 - QB LYS+ 33 18.25 +/- 0.64 3.775% * 34.3809% (0.80 0.02 0.02) = 11.568% kept HN GLN 90 - QB LYS+ 33 21.17 +/- 0.29 1.490% * 32.8133% (0.76 0.02 0.02) = 4.358% Distance limit 4.26 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.56, residual support = 154.7: O HA LYS+ 33 - HG2 LYS+ 33 3.84 +/- 0.02 79.658% * 94.2809% (0.53 5.57 154.89) = 99.894% kept HB2 SER 37 - HG2 LYS+ 33 5.79 +/- 1.15 11.795% * 0.5376% (0.84 0.02 0.02) = 0.084% HA GLU- 29 - HG2 LYS+ 33 6.98 +/- 0.63 2.862% * 0.2416% (0.38 0.02 0.02) = 0.009% HA VAL 70 - HG2 LYS+ 33 8.53 +/- 0.99 0.800% * 0.5376% (0.84 0.02 0.02) = 0.006% HB2 SER 82 - QG LYS+ 81 6.39 +/- 0.63 4.563% * 0.0857% (0.13 0.02 11.88) = 0.005% HA VAL 18 - HG2 LYS+ 33 10.87 +/- 0.42 0.159% * 0.2196% (0.34 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 33 12.64 +/- 0.59 0.066% * 0.3133% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 15.10 +/- 0.79 0.024% * 0.3261% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 15.91 +/- 0.67 0.016% * 0.3261% (0.51 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 17.52 +/- 1.04 0.009% * 0.1332% (0.21 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 17.39 +/- 0.38 0.009% * 0.1157% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 20.78 +/- 0.76 0.003% * 0.3261% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.59 +/- 0.19 0.009% * 0.1051% (0.16 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 20.98 +/- 1.01 0.003% * 0.2054% (0.32 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 20.49 +/- 0.77 0.004% * 0.1790% (0.28 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 20.89 +/- 0.82 0.003% * 0.1900% (0.30 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 19.45 +/- 1.66 0.005% * 0.1085% (0.17 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.38 +/- 0.18 0.002% * 0.2574% (0.40 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 25.81 +/- 0.75 0.001% * 0.5376% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.48 +/- 1.36 0.003% * 0.1465% (0.23 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.61 +/- 0.45 0.003% * 0.1621% (0.25 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 24.46 +/- 0.54 0.001% * 0.2574% (0.40 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 24.56 +/- 0.73 0.001% * 0.2574% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 23.89 +/- 0.17 0.001% * 0.1500% (0.23 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.47, residual support = 115.3: T QD1 ILE 56 - QG2 ILE 56 2.37 +/- 0.20 99.976% * 98.8886% (0.98 4.47 115.32) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 10.95 +/- 0.39 0.012% * 0.3613% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 13.97 +/- 0.44 0.003% * 0.3276% (0.73 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 13.06 +/- 0.47 0.004% * 0.0696% (0.15 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 16.57 +/- 0.38 0.001% * 0.2919% (0.65 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 12.92 +/- 0.29 0.004% * 0.0611% (0.14 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYSS 53 - QG2 ILE 56 2.87 +/- 0.21 99.921% * 29.1279% (0.99 0.02 0.02) = 99.971% kept HA GLU- 114 - QG2 ILE 56 9.99 +/- 0.32 0.063% * 7.3280% (0.25 0.02 0.02) = 0.016% T HA ILE 19 - QG2 ILE 56 12.88 +/- 0.41 0.014% * 24.5469% (0.84 0.02 0.02) = 0.012% HA THR 26 - QG2 ILE 56 18.79 +/- 0.40 0.001% * 16.6381% (0.57 0.02 0.02) = 0.001% HA GLU- 25 - QG2 ILE 56 20.49 +/- 0.41 0.001% * 17.8247% (0.61 0.02 0.02) = 0.001% HA1 GLY 101 - QG2 ILE 56 20.15 +/- 1.20 0.001% * 4.5344% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2494 (4.45, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 1.51, residual support = 9.45: HA ALA 110 - QG2 ILE 56 3.41 +/- 0.34 92.936% * 12.4526% (0.65 0.75 6.80) = 73.580% kept HA PHE 55 - QG2 ILE 56 5.68 +/- 0.10 4.807% * 86.3865% (0.92 3.65 16.84) = 26.403% kept HA THR 46 - QG2 ILE 56 6.53 +/- 0.14 2.057% * 0.1016% (0.20 0.02 0.02) = 0.013% HA VAL 42 - QG2 ILE 56 11.12 +/- 0.32 0.088% * 0.4110% (0.80 0.02 0.02) = 0.002% HA GLN 90 - QG2 ILE 56 12.72 +/- 0.31 0.037% * 0.3923% (0.76 0.02 0.02) = 0.001% HA GLN 17 - QG2 ILE 56 11.51 +/- 0.48 0.073% * 0.1280% (0.25 0.02 0.02) = 0.001% HA SER 37 - QG2 ILE 56 22.68 +/- 0.40 0.001% * 0.1280% (0.25 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2495 (6.89, 1.27, 17.92 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG2 ILE 56 9.66 +/- 0.42 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 3.24 A violated in 20 structures by 6.41 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.79, residual support = 20.9: HN ALA 57 - QG2 ILE 56 2.38 +/- 0.26 99.944% * 99.0187% (0.92 4.79 20.90) = 100.000% kept HE21 GLN 116 - QG2 ILE 56 8.96 +/- 1.06 0.047% * 0.3888% (0.87 0.02 0.02) = 0.000% HN ALA 120 - QG2 ILE 56 11.99 +/- 0.18 0.007% * 0.2181% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 15.40 +/- 0.95 0.002% * 0.3743% (0.84 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.72, residual support = 115.3: HN ILE 56 - QG2 ILE 56 2.64 +/- 0.15 73.351% * 98.2979% (0.65 5.72 115.32) = 99.960% kept QE PHE 60 - QG2 ILE 56 3.19 +/- 0.28 25.364% * 0.1051% (0.20 0.02 3.86) = 0.037% HN LYS+ 111 - QG2 ILE 56 5.48 +/- 0.36 1.089% * 0.1476% (0.28 0.02 2.31) = 0.002% HN LEU 63 - QG2 ILE 56 7.21 +/- 0.35 0.192% * 0.4058% (0.76 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 16.16 +/- 0.32 0.001% * 0.4058% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 14.56 +/- 0.20 0.003% * 0.1476% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 20.96 +/- 0.72 0.000% * 0.4902% (0.92 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.792, support = 2.41, residual support = 6.73: T HB THR 39 - QB ALA 34 3.37 +/- 0.56 69.863% * 71.2239% (0.80 2.55 7.39) = 90.347% kept HB3 SER 37 - QB ALA 34 4.29 +/- 0.40 20.234% * 26.1252% (0.69 1.10 0.56) = 9.598% kept HA GLN 30 - QB ALA 34 4.69 +/- 0.21 9.771% * 0.3028% (0.44 0.02 0.25) = 0.054% QB SER 13 - QB ALA 34 11.32 +/- 2.22 0.105% * 0.5743% (0.83 0.02 0.02) = 0.001% HB3 SER 82 - QB ALA 34 15.70 +/- 0.66 0.007% * 0.6166% (0.89 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 15.00 +/- 0.22 0.009% * 0.4754% (0.69 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 15.47 +/- 0.31 0.008% * 0.2335% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 21.36 +/- 0.59 0.001% * 0.3522% (0.51 0.02 0.02) = 0.000% HB2 CYSS 53 - QB ALA 34 19.24 +/- 0.50 0.002% * 0.0960% (0.14 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 3.41: HA LEU 31 - QB ALA 34 2.77 +/- 0.19 100.000% *100.0000% (0.65 0.75 3.41) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 9.37: T QG1 VAL 41 - QB ALA 34 1.91 +/- 0.25 98.248% * 97.1548% (0.75 2.96 9.38) = 99.988% kept QD2 LEU 73 - QB ALA 34 4.17 +/- 0.20 1.185% * 0.6299% (0.72 0.02 0.02) = 0.008% HG LEU 31 - QB ALA 34 5.22 +/- 0.43 0.366% * 0.7262% (0.83 0.02 3.41) = 0.003% QG1 VAL 43 - QB ALA 34 5.56 +/- 0.46 0.191% * 0.5089% (0.58 0.02 0.02) = 0.001% T QG2 VAL 18 - QB ALA 34 9.67 +/- 0.11 0.008% * 0.3234% (0.37 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 12.99 +/- 0.59 0.001% * 0.2428% (0.28 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.59 +/- 0.18 0.001% * 0.4139% (0.47 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.28, residual support = 18.3: HN ASN 35 - QB ALA 34 2.90 +/- 0.05 99.916% * 98.5852% (0.62 3.28 18.32) = 100.000% kept HN PHE 97 - QB ALA 34 9.58 +/- 0.10 0.077% * 0.2704% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 15.74 +/- 1.81 0.005% * 0.8741% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.11 +/- 0.30 0.002% * 0.2704% (0.28 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2502 (8.09, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 3.71, residual support = 25.3: O HN ALA 34 - QB ALA 34 2.04 +/- 0.08 99.996% * 98.3712% (0.58 3.71 25.33) = 100.000% kept HN THR 26 - QB ALA 34 11.36 +/- 0.14 0.003% * 0.2278% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 15.01 +/- 0.29 0.001% * 0.6261% (0.69 0.02 0.02) = 0.000% HN CYSS 53 - QB ALA 34 20.19 +/- 0.17 0.000% * 0.7749% (0.85 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 3.52, residual support = 25.3: O HN ALA 34 - HA ALA 34 2.80 +/- 0.02 99.630% * 98.2893% (0.87 3.52 25.33) = 99.999% kept HN GLN 32 - HA ALA 34 7.11 +/- 0.06 0.368% * 0.1610% (0.25 0.02 0.02) = 0.001% HN LEU 80 - HA ALA 34 20.10 +/- 0.33 0.001% * 0.5779% (0.89 0.02 0.02) = 0.000% HN CYSS 53 - HA ALA 34 26.21 +/- 0.25 0.000% * 0.5479% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 24.15 +/- 1.13 0.000% * 0.1283% (0.20 0.02 0.02) = 0.000% HN CYSS 53 - HA ALA 124 28.80 +/- 0.44 0.000% * 0.1258% (0.19 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 33.57 +/- 0.83 0.000% * 0.1327% (0.21 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 28.19 +/- 1.07 0.000% * 0.0370% (0.06 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2504 (3.87, 4.13, 54.46 ppm): 16 chemical-shift based assignments, quality = 0.884, support = 2.09, residual support = 5.42: HB THR 39 - HA ALA 34 2.80 +/- 0.49 44.742% * 72.9757% (0.88 2.60 7.39) = 71.163% kept HB3 SER 37 - HA ALA 34 2.67 +/- 0.47 55.018% * 24.0481% (0.89 0.84 0.56) = 28.837% kept HA GLN 30 - HA ALA 34 6.42 +/- 0.25 0.226% * 0.1004% (0.16 0.02 0.25) = 0.000% QB SER 13 - HA ALA 34 12.47 +/- 2.79 0.011% * 0.5535% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 13.99 +/- 0.49 0.002% * 0.1006% (0.16 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 20.44 +/- 0.27 0.000% * 0.5723% (0.89 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 20.08 +/- 0.49 0.000% * 0.4383% (0.69 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 20.97 +/- 0.78 0.000% * 0.4165% (0.65 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 19.51 +/- 1.16 0.000% * 0.1291% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 22.14 +/- 1.33 0.000% * 0.1314% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 22.58 +/- 1.65 0.000% * 0.1271% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 27.71 +/- 0.89 0.000% * 0.1314% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 27.73 +/- 0.72 0.000% * 0.1277% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 26.32 +/- 0.95 0.000% * 0.0231% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 36.49 +/- 1.07 0.000% * 0.0956% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 31.05 +/- 0.65 0.000% * 0.0293% (0.05 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.03, residual support = 54.3: O T HA ASN 35 - HB2 ASN 35 2.77 +/- 0.08 99.797% * 96.2846% (0.90 4.03 54.29) = 99.999% kept HA LYS+ 99 - HB2 ASN 35 8.83 +/- 0.78 0.109% * 0.4070% (0.76 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 35 9.50 +/- 0.45 0.064% * 0.3445% (0.65 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 11.96 +/- 0.20 0.016% * 0.1486% (0.28 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 15.80 +/- 0.66 0.003% * 0.2387% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 18.46 +/- 2.41 0.002% * 0.2387% (0.45 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 16.13 +/- 0.76 0.003% * 0.1266% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 16.09 +/- 0.38 0.003% * 0.1072% (0.20 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.31 +/- 0.33 0.002% * 0.0743% (0.14 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 19.45 +/- 2.79 0.001% * 0.0743% (0.14 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 25.95 +/- 0.85 0.000% * 0.5220% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 28.27 +/- 0.54 0.000% * 0.4916% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 27.49 +/- 0.65 0.000% * 0.2592% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 27.71 +/- 0.40 0.000% * 0.1529% (0.29 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.41 +/- 0.69 0.000% * 0.2189% (0.41 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 27.49 +/- 0.52 0.000% * 0.0806% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 31.11 +/- 0.67 0.000% * 0.1624% (0.30 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 32.25 +/- 0.61 0.000% * 0.0681% (0.13 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.35, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 5.57, residual support = 54.3: O HN ASN 35 - HB2 ASN 35 2.26 +/- 0.40 99.951% * 98.6043% (0.57 5.57 54.29) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 10.42 +/- 0.73 0.017% * 0.3538% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.83 +/- 0.16 0.028% * 0.1101% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 17.40 +/- 1.75 0.001% * 0.2132% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 19.23 +/- 2.45 0.000% * 0.3042% (0.49 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 17.06 +/- 0.63 0.001% * 0.1101% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 18.27 +/- 2.13 0.001% * 0.0663% (0.11 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 21.59 +/- 2.80 0.000% * 0.1094% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 23.26 +/- 2.30 0.000% * 0.0946% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 22.63 +/- 2.99 0.000% * 0.0340% (0.05 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.6, residual support = 54.3: O HD21 ASN 35 - HB2 ASN 35 2.55 +/- 0.31 99.951% * 98.4671% (1.00 3.60 54.29) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.62 +/- 0.68 0.038% * 0.1703% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 12.51 +/- 0.23 0.009% * 0.1302% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 19.07 +/- 0.65 0.001% * 0.4184% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.54 +/- 0.58 0.001% * 0.1522% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 27.82 +/- 0.57 0.000% * 0.3321% (0.61 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 23.05 +/- 0.37 0.000% * 0.1033% (0.19 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 26.34 +/- 1.75 0.000% * 0.1365% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.66 +/- 0.34 0.000% * 0.0474% (0.09 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 23.66 +/- 1.77 0.000% * 0.0425% (0.08 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2509 (3.98, 2.95, 38.12 ppm): 24 chemical-shift based assignments, quality = 0.991, support = 2.24, residual support = 7.26: T HA GLN 32 - HB2 ASN 35 2.61 +/- 0.36 91.003% * 93.6344% (0.99 2.24 7.26) = 99.989% kept T HA GLU- 29 - HB2 ASN 28 4.08 +/- 0.14 7.521% * 0.0896% (0.11 0.02 29.51) = 0.008% T HA LYS+ 33 - HB2 ASN 35 5.54 +/- 0.30 1.066% * 0.1879% (0.22 0.02 0.67) = 0.002% T HA GLN 32 - HB2 ASN 28 7.42 +/- 0.22 0.226% * 0.2602% (0.31 0.02 0.02) = 0.001% T HA GLU- 29 - HB2 ASN 35 8.00 +/- 0.39 0.119% * 0.2879% (0.34 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASN 28 9.90 +/- 0.37 0.039% * 0.0585% (0.07 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 12.19 +/- 0.80 0.013% * 0.1177% (0.14 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.33 +/- 0.49 0.002% * 0.3168% (0.38 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 14.30 +/- 0.50 0.005% * 0.0985% (0.12 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 20.03 +/- 0.54 0.001% * 0.8273% (0.98 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 18.67 +/- 0.81 0.001% * 0.3784% (0.45 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 18.18 +/- 0.44 0.001% * 0.3168% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 18.32 +/- 0.43 0.001% * 0.2574% (0.30 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 15.93 +/- 0.19 0.002% * 0.0985% (0.12 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.62 +/- 0.67 0.001% * 0.3168% (0.38 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.49 +/- 0.64 0.000% * 0.3784% (0.45 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 20.89 +/- 0.41 0.000% * 0.2193% (0.26 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 26.64 +/- 0.56 0.000% * 0.7050% (0.84 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 29.16 +/- 0.93 0.000% * 0.8273% (0.98 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.48 +/- 0.32 0.000% * 0.0985% (0.12 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 25.72 +/- 0.60 0.000% * 0.2574% (0.30 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.44 +/- 0.44 0.000% * 0.1177% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 26.84 +/- 0.79 0.000% * 0.1142% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 31.41 +/- 0.59 0.000% * 0.0355% (0.04 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.85, residual support = 45.9: QB GLU- 36 - HB3 ASN 35 3.77 +/- 0.13 98.390% * 98.6087% (0.99 4.85 45.90) = 99.998% kept HB3 GLU- 29 - HB3 ASN 35 10.40 +/- 0.47 0.246% * 0.3784% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB3 ASN 35 7.88 +/- 0.22 1.196% * 0.0718% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.09 +/- 0.44 0.166% * 0.2321% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 22.41 +/- 1.13 0.002% * 0.3956% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 25.95 +/- 0.99 0.001% * 0.3133% (0.76 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.763, support = 5.1, residual support = 41.2: QB GLU- 36 - HB2 ASN 35 4.68 +/- 0.30 29.125% * 70.4288% (0.99 5.27 45.90) = 71.297% kept HG3 GLU- 29 - HB2 ASN 28 4.19 +/- 0.63 60.517% * 11.1743% (0.18 4.71 29.51) = 23.504% kept HB3 GLU- 29 - HB2 ASN 28 5.73 +/- 0.28 8.666% * 17.2393% (0.29 4.45 29.51) = 5.193% kept HB3 GLU- 29 - HB2 ASN 35 9.92 +/- 0.41 0.297% * 0.2488% (0.92 0.02 0.02) = 0.003% HB2 LYS+ 38 - HB2 ASN 35 8.20 +/- 0.33 0.920% * 0.0472% (0.18 0.02 0.02) = 0.002% HG3 GLU- 29 - HB2 ASN 35 10.65 +/- 0.49 0.203% * 0.1526% (0.57 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.42 +/- 0.31 0.217% * 0.0831% (0.31 0.02 0.02) = 0.001% T HB3 GLU- 79 - HB2 ASN 28 14.13 +/- 0.88 0.038% * 0.0809% (0.30 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 21.20 +/- 1.13 0.003% * 0.2601% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 24.57 +/- 0.75 0.001% * 0.2060% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.31 +/- 0.28 0.010% * 0.0147% (0.05 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 ASN 28 22.37 +/- 0.67 0.002% * 0.0641% (0.24 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 2.08, residual support = 7.26: HA GLN 32 - HB3 ASN 35 2.88 +/- 0.37 97.316% * 88.1357% (0.49 2.08 7.26) = 99.950% kept HA LYS+ 33 - HB3 ASN 35 5.39 +/- 0.25 2.502% * 1.6100% (0.92 0.02 0.67) = 0.047% HA GLU- 29 - HB3 ASN 35 8.44 +/- 0.44 0.163% * 1.7286% (0.99 0.02 0.02) = 0.003% HA VAL 70 - HB3 ASN 35 12.96 +/- 0.42 0.014% * 1.1282% (0.65 0.02 0.02) = 0.000% T HA VAL 18 - HB3 ASN 35 17.35 +/- 0.46 0.002% * 1.7402% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 19.76 +/- 0.94 0.001% * 1.7402% (1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 21.32 +/- 0.55 0.001% * 0.9176% (0.53 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 27.95 +/- 0.69 0.000% * 1.3329% (0.76 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 29.02 +/- 0.47 0.000% * 1.1282% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.56 +/- 0.68 0.000% * 0.5383% (0.31 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.3: O HA ASN 35 - HB3 ASN 35 2.98 +/- 0.05 99.831% * 97.1954% (0.90 3.95 54.29) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 9.59 +/- 0.61 0.101% * 0.4195% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HB3 ASN 35 10.28 +/- 0.32 0.061% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.34 +/- 0.53 0.004% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 18.58 +/- 2.58 0.003% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 26.67 +/- 0.67 0.000% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 29.56 +/- 0.47 0.000% * 0.5067% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 28.61 +/- 0.53 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.64 +/- 0.51 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 54.3: O HD21 ASN 35 - HB3 ASN 35 2.58 +/- 0.35 99.999% * 98.8497% (1.00 3.26 54.29) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 20.05 +/- 0.55 0.001% * 0.4631% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 20.35 +/- 0.41 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 29.20 +/- 0.56 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 27.69 +/- 1.78 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 45.9: HN GLU- 36 - HB3 ASN 35 2.45 +/- 0.12 99.766% * 98.9717% (0.97 5.91 45.90) = 99.999% kept HN THR 39 - HB3 ASN 35 6.85 +/- 0.23 0.217% * 0.3112% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB3 ASN 35 11.89 +/- 1.77 0.011% * 0.2898% (0.84 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 15.12 +/- 0.54 0.002% * 0.3203% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.34 +/- 0.52 0.004% * 0.1071% (0.31 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2516 (8.37, 2.86, 38.12 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 54.3: O HN ASN 35 - HB3 ASN 35 2.90 +/- 0.30 99.999% * 99.6792% (0.97 5.59 54.29) = 100.000% kept HN ALA 12 - HB3 ASN 35 21.51 +/- 2.97 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.3: O HD22 ASN 35 - HB3 ASN 35 3.66 +/- 0.16 100.000% *100.0000% (0.99 3.26 54.29) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 45.9: HN GLU- 36 - HB2 ASN 35 3.16 +/- 0.21 98.528% * 98.9280% (0.92 6.05 45.90) = 99.997% kept HN THR 39 - HB2 ASN 35 6.71 +/- 0.22 1.205% * 0.1863% (0.53 0.02 0.02) = 0.002% HN LYS+ 102 - HB2 ASN 35 11.24 +/- 1.99 0.108% * 0.3533% (1.00 0.02 0.02) = 0.000% HN GLU- 36 - HB2 ASN 28 10.80 +/- 0.23 0.067% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 11.07 +/- 0.44 0.060% * 0.0624% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 13.79 +/- 0.51 0.016% * 0.2005% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.49 +/- 0.22 0.011% * 0.0580% (0.16 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 18.53 +/- 1.87 0.003% * 0.1099% (0.31 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.88, residual support = 82.6: O T HA GLU- 36 - QB GLU- 36 2.39 +/- 0.19 99.992% * 98.7429% (0.84 4.88 82.56) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.13 +/- 0.27 0.007% * 0.1254% (0.26 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.85 +/- 0.60 0.000% * 0.2549% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.26 +/- 0.33 0.000% * 0.3518% (0.73 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 18.52 +/- 0.42 0.001% * 0.1090% (0.22 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 24.53 +/- 1.07 0.000% * 0.1495% (0.31 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 22.80 +/- 0.36 0.000% * 0.0790% (0.16 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 29.96 +/- 0.51 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 27.27 +/- 0.45 0.000% * 0.0334% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 30.38 +/- 0.96 0.000% * 0.0463% (0.10 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2520 (7.93, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.7, residual support = 19.1: HN SER 37 - QB GLU- 36 3.37 +/- 0.25 86.489% * 95.6791% (0.45 3.70 19.08) = 99.961% kept HN LYS+ 33 - QB GLU- 36 4.97 +/- 0.21 8.534% * 0.3203% (0.28 0.02 0.02) = 0.033% HN LYS+ 33 - HB3 GLU- 29 5.52 +/- 0.27 4.765% * 0.0992% (0.09 0.02 0.02) = 0.006% HN CYS 21 - HB3 GLU- 29 10.29 +/- 0.42 0.117% * 0.3444% (0.30 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 10.79 +/- 0.30 0.085% * 0.1600% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.57 +/- 0.34 0.006% * 1.1118% (0.97 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 20.90 +/- 0.31 0.002% * 0.7453% (0.65 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 25.11 +/- 0.46 0.001% * 0.9993% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.75 +/- 0.40 0.002% * 0.2309% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 27.44 +/- 0.49 0.000% * 0.3096% (0.27 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.31, residual support = 82.6: O HN GLU- 36 - QB GLU- 36 2.09 +/- 0.08 99.863% * 99.0365% (0.69 7.31 82.56) = 100.000% kept HN THR 39 - QB GLU- 36 6.42 +/- 0.30 0.120% * 0.1096% (0.28 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 9.69 +/- 0.23 0.010% * 0.0839% (0.21 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 13.57 +/- 1.51 0.002% * 0.3420% (0.87 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 12.57 +/- 0.31 0.002% * 0.0340% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 16.62 +/- 0.32 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 14.69 +/- 0.39 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.75 +/- 0.41 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 19.52 +/- 1.84 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 21.01 +/- 0.53 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2522 (7.78, 2.46, 36.40 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.85, residual support = 82.6: HN GLU- 36 - HG2 GLU- 36 3.25 +/- 0.49 99.981% * 98.4009% (0.28 4.85 82.56) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 15.01 +/- 1.59 0.016% * 0.6546% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 19.82 +/- 0.88 0.002% * 0.9445% (0.65 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 4.85, residual support = 82.6: HN GLU- 36 - HG3 GLU- 36 3.88 +/- 0.07 97.596% * 98.8123% (0.69 4.85 82.56) = 99.996% kept HN THR 39 - HG3 GLU- 36 7.85 +/- 1.26 2.332% * 0.1650% (0.28 0.02 0.02) = 0.004% HN LYS+ 102 - HG3 GLU- 36 15.97 +/- 1.62 0.024% * 0.5148% (0.87 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 19.52 +/- 0.56 0.006% * 0.1832% (0.31 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 18.21 +/- 3.08 0.017% * 0.0508% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.69 +/- 0.74 0.004% * 0.1480% (0.25 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 17.43 +/- 2.32 0.017% * 0.0206% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 26.08 +/- 2.31 0.001% * 0.0641% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 27.19 +/- 2.47 0.001% * 0.0228% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 26.39 +/- 1.56 0.001% * 0.0184% (0.03 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 82.6: O HN GLU- 36 - HA GLU- 36 2.80 +/- 0.02 99.989% * 98.5808% (0.28 5.47 82.56) = 100.000% kept HN LYS+ 102 - HA GLU- 36 13.45 +/- 1.61 0.010% * 0.5810% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 18.85 +/- 0.41 0.001% * 0.8383% (0.65 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.42, residual support = 25.4: O HN SER 37 - HB2 SER 37 3.24 +/- 0.53 99.994% * 98.6627% (0.98 3.42 25.44) = 100.000% kept HN CYS 21 - HB2 SER 37 17.82 +/- 0.67 0.005% * 0.2422% (0.41 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 23.62 +/- 0.57 0.001% * 0.5840% (0.99 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 24.06 +/- 0.78 0.001% * 0.5111% (0.87 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2526 (8.29, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 0.0196, residual support = 0.0196: HN GLN 30 - HB3 SER 37 10.37 +/- 0.39 41.172% * 12.9780% (0.47 0.02 0.02) = 44.336% kept HN GLU- 29 - HB3 SER 37 12.43 +/- 0.35 13.961% * 22.4691% (0.82 0.02 0.02) = 26.029% kept HN GLN 30 - QB SER 13 13.97 +/- 2.74 11.997% * 9.9312% (0.36 0.02 0.02) = 9.886% kept HN VAL 18 - QB SER 13 11.46 +/- 0.86 23.816% * 4.8772% (0.18 0.02 0.02) = 9.638% kept HN GLU- 29 - QB SER 13 15.56 +/- 2.80 5.511% * 17.1942% (0.63 0.02 0.02) = 7.863% kept HN VAL 18 - HB3 SER 37 16.08 +/- 0.45 2.943% * 6.3735% (0.23 0.02 0.02) = 1.557% HN ASP- 86 - HB3 SER 37 22.13 +/- 0.68 0.436% * 14.8290% (0.54 0.02 0.02) = 0.537% HN ASP- 86 - QB SER 13 26.15 +/- 2.35 0.164% * 11.3477% (0.41 0.02 0.02) = 0.154% Distance limit 4.23 A violated in 20 structures by 4.71 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 209.3: O HN LYS+ 38 - HA LYS+ 38 2.22 +/- 0.00 97.652% * 99.5703% (0.92 6.07 209.30) = 99.998% kept HN SER 37 - HA LYS+ 38 4.25 +/- 0.09 2.000% * 0.0886% (0.25 0.02 8.39) = 0.002% HN LYS+ 38 - HA GLU- 100 6.27 +/- 0.94 0.287% * 0.0198% (0.06 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 10.56 +/- 0.24 0.009% * 0.0548% (0.15 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 8.22 +/- 0.93 0.049% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 12.36 +/- 0.71 0.004% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 22.79 +/- 0.32 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 30.70 +/- 0.33 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 23.47 +/- 0.44 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 30.63 +/- 0.28 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.35, residual support = 15.4: O HN THR 39 - HA LYS+ 38 3.01 +/- 0.02 90.474% * 98.6911% (0.92 5.35 15.40) = 99.988% kept HN GLU- 36 - HA LYS+ 38 5.54 +/- 0.06 2.331% * 0.3783% (0.95 0.02 0.63) = 0.010% HN LYS+ 102 - HA GLU- 100 5.03 +/- 0.76 5.818% * 0.0193% (0.05 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 8.68 +/- 1.52 0.250% * 0.3202% (0.80 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 100 6.71 +/- 0.80 0.936% * 0.0223% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 100 8.79 +/- 0.87 0.179% * 0.0229% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 17.17 +/- 0.38 0.003% * 0.3783% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 16.82 +/- 0.26 0.003% * 0.1364% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 16.39 +/- 0.54 0.004% * 0.0229% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 18.36 +/- 0.69 0.002% * 0.0082% (0.02 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2529 (7.91, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 0.02, residual support = 8.39: HN SER 37 - HB2 LYS+ 38 5.76 +/- 0.38 99.903% * 32.1378% (1.00 0.02 8.39) = 99.937% kept HN ILE 89 - HB2 LYS+ 38 22.95 +/- 0.67 0.028% * 31.0842% (0.97 0.02 0.02) = 0.027% HN ILE 119 - HB2 LYS+ 38 23.08 +/- 0.64 0.027% * 25.7912% (0.80 0.02 0.02) = 0.022% HN CYS 21 - HB2 LYS+ 38 21.35 +/- 0.21 0.041% * 10.9869% (0.34 0.02 0.02) = 0.014% Distance limit 4.11 A violated in 20 structures by 1.66 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 0.0192, residual support = 13.5: HN THR 39 - HB2 LYS+ 38 4.45 +/- 0.21 93.440% * 16.1113% (0.45 0.02 15.40) = 87.641% kept HN GLU- 36 - HB2 LYS+ 38 7.37 +/- 0.20 4.567% * 31.1721% (0.87 0.02 0.63) = 8.289% kept HN LYS+ 102 - HB2 LYS+ 38 9.33 +/- 1.42 1.978% * 35.2246% (0.98 0.02 0.02) = 4.056% HD1 TRP 87 - HB2 LYS+ 38 19.52 +/- 0.60 0.014% * 17.4920% (0.49 0.02 0.02) = 0.014% Distance limit 3.70 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 209.3: HN LYS+ 38 - HG2 LYS+ 38 2.59 +/- 0.14 96.101% * 99.4004% (0.80 5.85 209.30) = 99.994% kept HN SER 37 - HG2 LYS+ 38 4.49 +/- 0.08 3.652% * 0.1592% (0.38 0.02 8.39) = 0.006% HN LYS+ 38 - HG2 LYS+ 99 7.59 +/- 0.68 0.192% * 0.0926% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 9.33 +/- 0.75 0.054% * 0.0434% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 22.54 +/- 0.55 0.000% * 0.0945% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 19.68 +/- 0.20 0.001% * 0.0257% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 33.06 +/- 0.35 0.000% * 0.1447% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 28.51 +/- 0.23 0.000% * 0.0394% (0.09 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.89, 1.26, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 209.3: HN LYS+ 38 - HG3 LYS+ 38 3.15 +/- 0.35 92.682% * 99.4997% (0.80 5.57 209.30) = 99.987% kept HN SER 37 - HG3 LYS+ 38 4.87 +/- 0.53 6.860% * 0.1676% (0.38 0.02 8.39) = 0.012% HN LYS+ 38 - HG3 LYS+ 99 8.52 +/- 0.81 0.342% * 0.0373% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.23 +/- 0.95 0.113% * 0.0175% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 23.56 +/- 0.79 0.001% * 0.0994% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 19.55 +/- 0.32 0.002% * 0.0104% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.74 +/- 0.58 0.000% * 0.1523% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 28.26 +/- 0.77 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.954, support = 3.28, residual support = 33.5: O HN THR 39 - HA THR 39 2.90 +/- 0.02 95.618% * 76.4532% (0.97 3.32 33.93) = 98.802% kept HN LYS+ 102 - HA ILE 103 4.92 +/- 0.18 4.119% * 21.5001% (0.24 3.76 22.56) = 1.197% HN GLU- 36 - HA THR 39 8.51 +/- 0.15 0.152% * 0.4274% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 10.14 +/- 1.07 0.064% * 0.3461% (0.73 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 12.10 +/- 0.28 0.018% * 0.1520% (0.32 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 12.61 +/- 0.39 0.015% * 0.1543% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.84 +/- 0.40 0.005% * 0.1412% (0.30 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.46 +/- 0.28 0.001% * 0.4672% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.66 +/- 0.28 0.002% * 0.1959% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 18.12 +/- 0.56 0.002% * 0.0647% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 15.70 +/- 0.25 0.004% * 0.0243% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 24.61 +/- 0.29 0.000% * 0.0735% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.02, residual support = 23.6: O HN LEU 40 - HA THR 39 2.30 +/- 0.01 99.682% * 99.1350% (0.57 4.02 23.61) = 99.999% kept HN GLY 101 - HA ILE 103 6.24 +/- 0.29 0.259% * 0.1744% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 8.49 +/- 0.79 0.046% * 0.5278% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 10.22 +/- 0.18 0.013% * 0.1628% (0.19 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.31, residual support = 33.9: O HN THR 39 - HB THR 39 2.60 +/- 0.09 99.754% * 98.0520% (0.97 3.31 33.93) = 99.999% kept HN GLU- 36 - HB THR 39 7.21 +/- 0.29 0.228% * 0.5514% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB THR 39 11.80 +/- 1.36 0.015% * 0.4464% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 17.32 +/- 0.52 0.001% * 0.6026% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 15.21 +/- 0.58 0.003% * 0.2527% (0.41 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 24.09 +/- 0.50 0.000% * 0.0949% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.89, residual support = 23.6: HN LEU 40 - HB THR 39 3.81 +/- 0.09 99.591% * 99.9082% (0.98 3.89 23.61) = 100.000% kept HN GLY 101 - HB THR 39 9.83 +/- 1.07 0.409% * 0.0918% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.594, support = 0.0199, residual support = 0.0199: HN LEU 71 - QG2 THR 39 3.32 +/- 0.33 99.494% * 9.9077% (0.60 0.02 0.02) = 99.692% kept HN GLU- 114 - QB ALA 91 8.87 +/- 0.47 0.329% * 6.6763% (0.40 0.02 0.02) = 0.222% HN GLN 116 - QB ALA 91 11.75 +/- 0.39 0.059% * 5.6891% (0.34 0.02 0.02) = 0.034% HN THR 118 - QB ALA 91 12.29 +/- 0.47 0.046% * 3.8562% (0.23 0.02 0.02) = 0.018% HN PHE 60 - QB ALA 91 12.81 +/- 0.35 0.035% * 2.3233% (0.14 0.02 0.02) = 0.008% HN THR 118 - QG2 THR 39 16.65 +/- 0.53 0.007% * 8.1660% (0.49 0.02 0.02) = 0.006% HN PHE 60 - QG2 THR 39 15.69 +/- 0.31 0.010% * 4.9200% (0.30 0.02 0.02) = 0.005% HN GLN 116 - QG2 THR 39 18.90 +/- 0.50 0.003% * 12.0477% (0.72 0.02 0.02) = 0.004% HN LEU 71 - QG2 THR 23 16.96 +/- 0.49 0.006% * 5.5597% (0.33 0.02 0.02) = 0.004% HN GLU- 114 - QG2 THR 39 19.96 +/- 0.49 0.002% * 14.1381% (0.85 0.02 0.02) = 0.003% HN LEU 71 - QB ALA 91 18.52 +/- 0.29 0.004% * 4.6786% (0.28 0.02 0.02) = 0.002% HN PHE 60 - QG2 THR 23 20.08 +/- 0.39 0.002% * 2.7609% (0.17 0.02 0.02) = 0.001% HN GLU- 114 - QG2 THR 23 24.79 +/- 0.58 0.001% * 7.9335% (0.48 0.02 0.02) = 0.001% HN GLN 116 - QG2 THR 23 25.54 +/- 0.52 0.001% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 25.27 +/- 0.53 0.001% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2540 (8.89, 1.26, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 3.65, residual support = 23.6: HN LEU 40 - QG2 THR 39 2.32 +/- 0.32 99.999% * 99.4377% (0.66 3.65 23.61) = 100.000% kept HN LEU 40 - QG2 THR 23 19.96 +/- 0.52 0.000% * 0.3054% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 19.82 +/- 0.31 0.000% * 0.2570% (0.31 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.594, support = 3.1, residual support = 13.6: O HN ALA 91 - QB ALA 91 2.24 +/- 0.05 92.094% * 56.7884% (0.61 3.08 12.47) = 94.711% kept HN THR 39 - QG2 THR 39 3.63 +/- 0.36 7.389% * 39.5223% (0.38 3.44 33.93) = 5.289% kept HN TRP 27 - QG2 THR 23 5.75 +/- 0.40 0.422% * 0.0591% (0.10 0.02 2.13) = 0.000% HN GLU- 36 - QG2 THR 39 7.80 +/- 0.49 0.054% * 0.1078% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 91 11.22 +/- 0.11 0.006% * 0.4650% (0.76 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 10.37 +/- 0.17 0.010% * 0.1517% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 10.37 +/- 0.88 0.011% * 0.0640% (0.11 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 14.59 +/- 0.42 0.001% * 0.3201% (0.53 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 14.12 +/- 0.51 0.001% * 0.2653% (0.44 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 11.59 +/- 0.36 0.005% * 0.0489% (0.08 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 17.45 +/- 0.28 0.000% * 0.5617% (0.92 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 15.71 +/- 0.46 0.001% * 0.2196% (0.36 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 15.08 +/- 0.34 0.001% * 0.1512% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 14.40 +/- 0.44 0.001% * 0.0716% (0.12 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 21.59 +/- 0.23 0.000% * 0.4872% (0.80 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 17.71 +/- 0.27 0.000% * 0.1355% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 20.65 +/- 0.38 0.000% * 0.1743% (0.29 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 22.90 +/- 0.20 0.000% * 0.2284% (0.38 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 17.68 +/- 0.53 0.000% * 0.0388% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.71 +/- 0.42 0.000% * 0.0512% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 15.49 +/- 0.39 0.001% * 0.0160% (0.03 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.66 +/- 0.39 0.001% * 0.0240% (0.04 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 19.47 +/- 0.35 0.000% * 0.0337% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 21.85 +/- 1.34 0.000% * 0.0142% (0.02 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.02, residual support = 8.91: HN MET 92 - QB ALA 91 3.07 +/- 0.10 99.501% * 96.4735% (0.87 3.02 8.91) = 99.998% kept HN THR 46 - QB ALA 91 9.33 +/- 0.16 0.127% * 0.7227% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QB ALA 91 9.14 +/- 0.40 0.150% * 0.2515% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 11.84 +/- 0.42 0.032% * 0.3020% (0.41 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 23 9.58 +/- 0.41 0.113% * 0.0672% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 14.50 +/- 0.13 0.009% * 0.6395% (0.87 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.02 +/- 0.48 0.049% * 0.0760% (0.10 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 15.21 +/- 1.54 0.009% * 0.1832% (0.25 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 17.07 +/- 0.40 0.003% * 0.3413% (0.46 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.43 +/- 0.36 0.001% * 0.3020% (0.41 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 17.36 +/- 0.58 0.003% * 0.0672% (0.09 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 21.58 +/- 0.43 0.001% * 0.1188% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 22.49 +/- 3.00 0.001% * 0.0408% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 32.05 +/- 1.67 0.000% * 0.3879% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 24.43 +/- 0.55 0.000% * 0.0264% (0.04 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.62, support = 5.85, residual support = 100.0: HA LEU 40 - QD2 LEU 40 2.30 +/- 0.28 87.874% * 63.1161% (0.61 6.10 106.50) = 92.866% kept HA LYS+ 99 - QD2 LEU 40 3.38 +/- 0.32 12.062% * 35.3211% (0.80 2.58 15.51) = 7.134% kept HA ASN 35 - QD2 LEU 40 8.24 +/- 0.32 0.045% * 0.3151% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 12.33 +/- 0.58 0.005% * 0.3383% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 10.68 +/- 0.82 0.010% * 0.1403% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 15.95 +/- 0.34 0.001% * 0.3228% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 15.32 +/- 0.53 0.001% * 0.1530% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 15.52 +/- 1.06 0.001% * 0.1403% (0.41 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 16.50 +/- 0.39 0.001% * 0.1530% (0.45 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.63, residual support = 106.5: HA LEU 40 - QD1 LEU 40 3.91 +/- 0.06 87.750% * 97.6346% (0.99 4.63 106.50) = 99.979% kept HA LYS+ 99 - QD1 LEU 40 5.56 +/- 0.16 10.820% * 0.1313% (0.31 0.02 15.51) = 0.017% HA GLU- 15 - QD1 LEU 40 10.12 +/- 0.45 0.309% * 0.3816% (0.90 0.02 0.02) = 0.001% HA LEU 123 - QD1 LEU 40 10.15 +/- 0.48 0.304% * 0.2581% (0.61 0.02 0.02) = 0.001% HA ASN 35 - QD1 LEU 40 10.14 +/- 0.23 0.294% * 0.1907% (0.45 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.57 +/- 0.24 0.229% * 0.1313% (0.31 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 11.05 +/- 0.12 0.175% * 0.1313% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 14.19 +/- 0.28 0.039% * 0.3927% (0.92 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 15.03 +/- 0.78 0.029% * 0.3816% (0.90 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 15.36 +/- 0.28 0.024% * 0.2071% (0.49 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 15.20 +/- 0.22 0.026% * 0.1597% (0.38 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.569, support = 0.0196, residual support = 0.0196: T HB3 HIS 122 - QD1 LEU 40 7.39 +/- 0.91 49.867% * 30.4714% (0.69 0.02 0.02) = 67.678% kept QE LYS+ 121 - QD1 LEU 40 7.53 +/- 1.20 45.224% * 15.1316% (0.34 0.02 0.02) = 30.479% kept QE LYS+ 74 - QD1 LEU 40 11.47 +/- 1.21 4.416% * 7.7688% (0.18 0.02 0.02) = 1.528% HB3 ASP- 78 - QD1 LEU 40 20.69 +/- 0.43 0.113% * 39.7836% (0.90 0.02 0.02) = 0.200% QB CYSS 50 - QD1 LEU 40 16.90 +/- 0.41 0.379% * 6.8446% (0.15 0.02 0.02) = 0.116% Distance limit 4.12 A violated in 20 structures by 2.37 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.874, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 9.63 +/- 0.28 70.774% * 23.0961% (0.84 0.02 0.02) = 67.650% kept HE21 GLN 30 - QD1 LEU 40 12.00 +/- 1.42 23.032% * 27.6510% (1.00 0.02 0.02) = 26.357% kept HD1 TRP 27 - QD1 LEU 40 14.72 +/- 0.40 5.624% * 23.0961% (0.84 0.02 0.02) = 5.376% kept HH2 TRP 49 - QD1 LEU 40 21.52 +/- 0.42 0.570% * 26.1568% (0.95 0.02 0.02) = 0.617% Distance limit 4.15 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.902, support = 0.0199, residual support = 0.0199: HE21 GLN 30 - QD2 LEU 40 10.93 +/- 1.73 40.137% * 27.6510% (1.00 0.02 0.02) = 44.489% kept QD PHE 59 - QD2 LEU 40 10.48 +/- 0.24 44.789% * 23.0961% (0.84 0.02 0.02) = 41.468% kept HD1 TRP 27 - QD2 LEU 40 12.67 +/- 0.65 14.371% * 23.0961% (0.84 0.02 0.02) = 13.306% kept HH2 TRP 49 - QD2 LEU 40 20.97 +/- 0.35 0.703% * 26.1568% (0.95 0.02 0.02) = 0.737% Distance limit 3.95 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.7, residual support = 18.6: HN VAL 41 - QD2 LEU 40 2.09 +/- 0.51 100.000% *100.0000% (0.73 4.70 18.57) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.27, residual support = 9.39: HN LEU 98 - QD2 LEU 40 2.59 +/- 0.33 100.000% *100.0000% (0.97 4.27 9.39) = 100.000% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.81, residual support = 106.5: O HN LEU 40 - HB3 LEU 40 2.58 +/- 0.13 99.915% * 99.8685% (0.98 4.81 106.50) = 100.000% kept HN GLY 101 - HB3 LEU 40 8.68 +/- 0.82 0.083% * 0.0741% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 18.35 +/- 0.70 0.001% * 0.0487% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 20.75 +/- 0.58 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2551 (8.89, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.76, residual support = 106.5: O HN LEU 40 - HB2 LEU 40 2.31 +/- 0.11 99.938% * 99.9613% (0.76 4.76 106.50) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.13 +/- 0.72 0.062% * 0.0387% (0.07 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.17, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.99, residual support = 32.7: QG2 VAL 70 - HB2 LEU 40 2.82 +/- 0.65 76.204% * 99.9538% (0.80 3.99 32.73) = 99.986% kept QG2 VAL 70 - HB2 LEU 67 3.60 +/- 0.32 23.796% * 0.0462% (0.07 0.02 0.02) = 0.014% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.7: T QG2 VAL 70 - HB3 LEU 40 2.48 +/- 0.74 99.976% * 99.9412% (0.98 3.99 32.73) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 11.64 +/- 0.56 0.024% * 0.0588% (0.12 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.24, support = 4.95, residual support = 99.1: O T HA LEU 40 - HG LEU 40 2.93 +/- 0.15 88.379% * 42.3211% (0.18 5.29 106.50) = 91.848% kept HA LYS+ 99 - HG LEU 40 4.62 +/- 0.48 6.503% * 50.7537% (0.98 1.13 15.51) = 8.105% kept HA ASP- 113 - HG LEU 115 5.76 +/- 1.11 2.493% * 0.4883% (0.53 0.02 0.02) = 0.030% HA ILE 56 - HG LEU 115 6.77 +/- 0.60 0.724% * 0.4588% (0.50 0.02 0.02) = 0.008% HA PHE 59 - HG LEU 115 6.12 +/- 0.75 1.584% * 0.1804% (0.20 0.02 22.91) = 0.007% T HA ASN 35 - HG LEU 40 10.28 +/- 0.34 0.050% * 0.8194% (0.90 0.02 0.02) = 0.001% HA LYS+ 99 - HG LEU 73 10.14 +/- 0.62 0.057% * 0.1670% (0.18 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 10.52 +/- 0.29 0.044% * 0.1528% (0.17 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 40 14.11 +/- 0.69 0.008% * 0.6982% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 8.89 +/- 0.78 0.137% * 0.0298% (0.03 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.58 +/- 0.41 0.010% * 0.4042% (0.44 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 16.00 +/- 0.58 0.004% * 0.3116% (0.34 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 19.88 +/- 0.71 0.001% * 0.7925% (0.87 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 20.30 +/- 0.48 0.001% * 0.8434% (0.92 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 20.49 +/- 0.96 0.001% * 0.5185% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 19.00 +/- 0.65 0.001% * 0.1477% (0.16 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 17.54 +/- 0.72 0.002% * 0.0581% (0.06 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 19.31 +/- 1.03 0.001% * 0.0926% (0.10 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 26.05 +/- 1.04 0.000% * 0.4744% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 21.39 +/- 1.24 0.001% * 0.1302% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 23.35 +/- 1.00 0.000% * 0.1572% (0.17 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.98, residual support = 32.7: T QG2 VAL 70 - HG LEU 40 3.08 +/- 0.73 97.979% * 99.6169% (0.98 3.98 32.73) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.53 +/- 0.70 1.998% * 0.0933% (0.18 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 13.40 +/- 0.95 0.023% * 0.2898% (0.57 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 32.7: QG2 VAL 70 - QD1 LEU 40 1.77 +/- 0.07 100.000% *100.0000% (0.80 3.47 32.73) = 100.000% kept Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.5, residual support = 32.7: QG2 VAL 70 - QD2 LEU 40 2.45 +/- 0.58 100.000% *100.0000% (0.53 4.50 32.73) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2559 (0.66, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: QG2 ILE 19 - QD2 LEU 40 9.64 +/- 0.69 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.85 A violated in 20 structures by 6.79 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.746, support = 4.8, residual support = 106.5: O T HG LEU 40 - QD2 LEU 40 2.12 +/- 0.01 73.067% * 35.4568% (0.65 4.31 106.50) = 60.458% kept O HB3 LEU 40 - QD2 LEU 40 2.59 +/- 0.36 26.690% * 63.4838% (0.90 5.56 106.50) = 39.541% kept HG LEU 67 - QD2 LEU 40 6.61 +/- 1.07 0.130% * 0.1946% (0.76 0.02 0.02) = 0.001% T HG LEU 73 - QD2 LEU 40 7.11 +/- 0.97 0.079% * 0.0504% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 8.92 +/- 1.21 0.024% * 0.0708% (0.28 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 11.08 +/- 0.63 0.004% * 0.2540% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.86 +/- 0.54 0.002% * 0.1647% (0.65 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 11.22 +/- 0.78 0.004% * 0.0708% (0.28 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.67 +/- 0.80 0.001% * 0.2540% (1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2561 (1.75, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 2.42, residual support = 15.5: T HB3 LYS+ 99 - QD2 LEU 40 3.03 +/- 0.64 57.346% * 47.8801% (0.22 2.61 15.51) = 56.550% kept T HB2 LYS+ 99 - QD2 LEU 40 3.15 +/- 0.72 42.408% * 49.7427% (0.28 2.17 15.51) = 43.447% kept HB VAL 43 - QD2 LEU 40 7.24 +/- 0.36 0.231% * 0.6175% (0.38 0.02 0.02) = 0.003% HB ILE 89 - QD2 LEU 40 13.37 +/- 0.35 0.005% * 0.9980% (0.61 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 12.49 +/- 0.36 0.008% * 0.2539% (0.15 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 18.31 +/- 0.57 0.001% * 0.5078% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 0.0188, residual support = 0.0188: HB2 HIS 122 - QD2 LEU 40 8.85 +/- 0.48 50.700% * 19.5836% (0.31 0.02 0.02) = 61.684% kept HA LEU 63 - QD2 LEU 40 8.98 +/- 0.41 46.458% * 11.1120% (0.18 0.02 0.02) = 32.072% kept HA LYS+ 112 - QD2 LEU 40 14.85 +/- 0.35 2.216% * 35.9222% (0.57 0.02 0.02) = 4.945% HB2 HIS 22 - QD2 LEU 40 18.39 +/- 0.80 0.626% * 33.3822% (0.53 0.02 0.02) = 1.299% Distance limit 3.94 A violated in 20 structures by 3.95 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.96, residual support = 15.5: QE LYS+ 99 - QD2 LEU 40 3.43 +/- 0.58 99.415% * 98.8840% (0.69 4.96 15.51) = 99.997% kept QE LYS+ 102 - QD2 LEU 40 9.07 +/- 0.49 0.385% * 0.5803% (1.00 0.02 0.02) = 0.002% QE LYS+ 38 - QD2 LEU 40 10.14 +/- 0.37 0.200% * 0.5357% (0.92 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 0.75, residual support = 0.746: T HB3 PHE 97 - QD2 LEU 40 3.00 +/- 0.28 99.456% * 90.4675% (0.84 0.75 0.75) = 99.984% kept HB2 GLU- 100 - QD2 LEU 40 7.42 +/- 0.38 0.491% * 2.8627% (0.99 0.02 0.02) = 0.016% QG GLN 32 - QD2 LEU 40 11.39 +/- 0.47 0.040% * 0.9852% (0.34 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 15.32 +/- 0.39 0.006% * 2.7322% (0.95 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 16.92 +/- 0.73 0.004% * 1.8684% (0.65 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 16.94 +/- 0.46 0.004% * 1.0840% (0.38 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 106.5: O T HB2 LEU 40 - QD1 LEU 40 2.39 +/- 0.30 97.151% * 98.5824% (0.84 4.44 106.50) = 99.993% kept T HB2 LEU 67 - QD1 LEU 40 4.52 +/- 0.47 2.798% * 0.2185% (0.41 0.02 0.02) = 0.006% HB3 MET 96 - QD1 LEU 40 9.36 +/- 0.27 0.034% * 0.2383% (0.45 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 40 10.83 +/- 0.24 0.014% * 0.3651% (0.69 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 13.60 +/- 0.91 0.003% * 0.1052% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 20.63 +/- 0.36 0.000% * 0.4906% (0.92 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.44, residual support = 106.5: O HB2 LEU 40 - QD2 LEU 40 3.08 +/- 0.17 98.415% * 96.0608% (0.34 5.44 106.50) = 99.984% kept T HB2 LEU 67 - QD2 LEU 40 6.29 +/- 0.52 1.513% * 0.9281% (0.90 0.02 0.02) = 0.015% HB VAL 18 - QD2 LEU 40 11.15 +/- 0.76 0.047% * 1.0348% (1.00 0.02 0.02) = 0.001% HB2 LEU 115 - QD2 LEU 40 12.84 +/- 0.51 0.020% * 0.5445% (0.53 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 17.51 +/- 0.39 0.003% * 0.5037% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.73 +/- 0.52 0.001% * 0.9281% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.41, residual support = 106.5: O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 61.064% * 40.0729% (0.65 4.30 106.50) = 52.944% kept O T HB3 LEU 40 - QD1 LEU 40 2.33 +/- 0.29 37.026% * 58.7282% (0.90 4.55 106.50) = 47.047% kept T HG LEU 67 - QD1 LEU 40 4.46 +/- 1.10 1.876% * 0.2202% (0.76 0.02 0.02) = 0.009% QB ALA 120 - QD1 LEU 40 9.84 +/- 0.42 0.006% * 0.2875% (1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.56 +/- 0.83 0.015% * 0.0570% (0.20 0.02 0.02) = 0.000% T HB3 LEU 115 - QD1 LEU 40 11.21 +/- 0.59 0.003% * 0.1864% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.43 +/- 1.33 0.006% * 0.0801% (0.28 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.85 +/- 0.85 0.001% * 0.2875% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.77 +/- 0.25 0.002% * 0.0801% (0.28 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 106.5: O T QD1 LEU 40 - HB2 LEU 40 2.39 +/- 0.30 75.100% * 99.3373% (1.00 4.44 106.50) = 99.986% kept O QD2 LEU 67 - HB2 LEU 67 3.03 +/- 0.34 22.454% * 0.0370% (0.08 0.02 60.48) = 0.011% QD2 LEU 67 - HB2 LEU 40 6.30 +/- 0.85 0.312% * 0.4012% (0.90 0.02 0.02) = 0.002% T QD1 LEU 40 - HB2 LEU 67 4.52 +/- 0.47 2.133% * 0.0412% (0.09 0.02 0.02) = 0.001% QG1 VAL 108 - HB2 LEU 40 17.61 +/- 0.60 0.001% * 0.1679% (0.38 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.12 +/- 0.52 0.001% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 106.5: O T QD1 LEU 40 - HB3 LEU 40 2.33 +/- 0.29 99.568% * 99.3275% (1.00 4.55 106.50) = 99.999% kept QD2 LEU 67 - HB3 LEU 40 6.21 +/- 0.85 0.370% * 0.3920% (0.90 0.02 0.02) = 0.001% QD2 LEU 67 - HB3 LEU 115 10.39 +/- 1.19 0.017% * 0.0460% (0.11 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 9.60 +/- 0.59 0.033% * 0.0192% (0.04 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 11.21 +/- 0.59 0.011% * 0.0513% (0.12 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 17.36 +/- 0.67 0.001% * 0.1640% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 4.31, residual support = 106.5: O T QD2 LEU 40 - HG LEU 40 2.12 +/- 0.01 97.383% * 96.5657% (0.87 4.31 106.50) = 99.996% kept T QD1 LEU 67 - HG LEU 40 5.31 +/- 0.65 0.493% * 0.4320% (0.84 0.02 0.02) = 0.002% QD1 ILE 119 - HG LEU 115 4.20 +/- 0.29 1.734% * 0.0524% (0.10 0.02 13.31) = 0.001% QG2 ILE 103 - HG LEU 40 7.57 +/- 0.29 0.049% * 0.3755% (0.73 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 7.11 +/- 0.97 0.099% * 0.0836% (0.16 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 7.66 +/- 0.57 0.048% * 0.0836% (0.16 0.02 0.24) = 0.000% QD2 LEU 71 - HG LEU 73 6.46 +/- 0.18 0.124% * 0.0169% (0.03 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 10.44 +/- 0.82 0.008% * 0.2501% (0.48 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 8.84 +/- 0.73 0.021% * 0.0906% (0.18 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 73 9.32 +/- 0.85 0.016% * 0.0805% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.55 +/- 0.22 0.012% * 0.0585% (0.11 0.02 46.15) = 0.000% QG2 ILE 103 - HG LEU 115 13.06 +/- 0.54 0.002% * 0.2174% (0.42 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 13.67 +/- 0.80 0.001% * 0.2597% (0.50 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 11.17 +/- 0.91 0.005% * 0.0700% (0.14 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 15.52 +/- 1.10 0.001% * 0.4486% (0.87 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 40 12.79 +/- 1.03 0.003% * 0.0906% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 16.73 +/- 1.12 0.000% * 0.3137% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 16.99 +/- 1.39 0.000% * 0.1816% (0.35 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 18.85 +/- 1.13 0.000% * 0.2597% (0.50 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.72 +/- 1.07 0.000% * 0.0524% (0.10 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 15.74 +/- 1.02 0.001% * 0.0169% (0.03 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.851, support = 3.67, residual support = 66.8: O T QG2 VAL 41 - QG1 VAL 41 2.06 +/- 0.05 72.412% * 74.0062% (0.87 3.87 71.76) = 91.226% kept QD2 LEU 98 - QG1 VAL 41 2.66 +/- 0.46 21.741% * 23.6692% (0.69 1.56 14.90) = 8.760% kept T QD1 LEU 73 - QG1 VAL 41 3.68 +/- 0.61 5.562% * 0.1361% (0.31 0.02 1.26) = 0.013% T QG2 VAL 41 - QG2 VAL 18 7.60 +/- 0.43 0.029% * 0.2923% (0.66 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 6.75 +/- 0.28 0.063% * 0.1040% (0.24 0.02 0.02) = 0.000% QD2 LEU 63 - QG2 VAL 18 8.59 +/- 0.76 0.022% * 0.3022% (0.69 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 7.61 +/- 0.42 0.032% * 0.1040% (0.24 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 9.78 +/- 0.86 0.008% * 0.3954% (0.90 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 9.86 +/- 0.48 0.007% * 0.2314% (0.52 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 9.80 +/- 0.41 0.006% * 0.2314% (0.52 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 9.17 +/- 0.39 0.009% * 0.1361% (0.31 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.73 +/- 0.34 0.063% * 0.0163% (0.04 0.02 4.46) = 0.000% QD1 LEU 80 - QG1 VAL 41 11.43 +/- 0.83 0.003% * 0.3028% (0.69 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 8.43 +/- 0.35 0.017% * 0.0205% (0.05 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 9.43 +/- 0.87 0.010% * 0.0212% (0.05 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.35 +/- 0.42 0.009% * 0.0073% (0.02 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.04 +/- 0.66 0.006% * 0.0073% (0.02 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 16.92 +/- 0.80 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.42, residual support = 9.37: QB ALA 34 - QG2 VAL 41 2.27 +/- 0.45 99.849% * 83.3746% (0.18 1.42 9.38) = 99.995% kept QG2 THR 77 - QG2 VAL 41 10.39 +/- 0.39 0.022% * 6.3498% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 99 - QG2 VAL 41 7.92 +/- 0.62 0.074% * 1.3284% (0.20 0.02 0.02) = 0.001% HG2 LYS+ 38 - QG2 VAL 41 9.04 +/- 0.48 0.033% * 1.8663% (0.28 0.02 0.02) = 0.001% QB ALA 88 - QG2 VAL 41 11.57 +/- 0.53 0.012% * 4.0714% (0.61 0.02 0.02) = 0.001% QG2 THR 23 - QG2 VAL 41 11.61 +/- 0.31 0.009% * 3.0095% (0.45 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.31, support = 0.723, residual support = 2.11: HG LEU 73 - QG2 VAL 41 2.52 +/- 0.65 92.931% * 37.1122% (0.31 0.73 1.26) = 93.683% kept T QB LEU 98 - QG2 VAL 41 4.91 +/- 0.42 5.962% * 38.4505% (0.34 0.68 14.90) = 6.227% kept HG12 ILE 19 - QG2 VAL 41 7.10 +/- 1.06 0.801% * 3.3026% (1.00 0.02 0.02) = 0.072% HB3 LEU 67 - QG2 VAL 41 8.63 +/- 0.55 0.108% * 2.2736% (0.69 0.02 0.02) = 0.007% HB3 LYS+ 74 - QG2 VAL 41 8.80 +/- 0.37 0.084% * 2.0076% (0.61 0.02 0.02) = 0.005% HG LEU 80 - QG2 VAL 41 11.06 +/- 0.69 0.019% * 3.1943% (0.97 0.02 0.02) = 0.002% T HB2 LEU 80 - QG2 VAL 41 11.13 +/- 0.48 0.020% * 2.6504% (0.80 0.02 0.02) = 0.001% QB ALA 61 - QG2 VAL 41 11.92 +/- 0.54 0.017% * 2.7647% (0.84 0.02 0.02) = 0.001% QG LYS+ 66 - QG2 VAL 41 12.49 +/- 0.75 0.012% * 1.6111% (0.49 0.02 0.02) = 0.001% QB ALA 110 - QG2 VAL 41 13.70 +/- 0.47 0.006% * 3.2444% (0.98 0.02 0.02) = 0.001% HD3 LYS+ 121 - QG2 VAL 41 12.99 +/- 1.02 0.008% * 2.1412% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 11.87 +/- 0.97 0.021% * 0.7369% (0.22 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 13.34 +/- 1.52 0.011% * 0.5107% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 12.16 +/- 0.32 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.29 A violated in 20 structures by 8.87 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.37, residual support = 71.8: O HN VAL 41 - HB VAL 41 3.14 +/- 0.16 100.000% *100.0000% (0.47 4.37 71.76) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.07, residual support = 14.9: HN LEU 98 - QG1 VAL 41 3.57 +/- 0.18 94.030% * 99.2157% (0.98 2.07 14.90) = 99.996% kept HN LEU 98 - QD2 LEU 104 5.74 +/- 0.22 5.889% * 0.0515% (0.05 0.02 4.46) = 0.003% HN LEU 98 - QG2 VAL 18 11.65 +/- 0.27 0.080% * 0.7328% (0.75 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 0.0193, residual support = 0.0193: QD PHE 60 - HB VAL 41 11.96 +/- 0.40 53.882% * 34.1212% (0.66 0.02 0.02) = 67.470% kept HN LYS+ 66 - HB VAL 41 14.69 +/- 0.46 16.267% * 29.5320% (0.57 0.02 0.02) = 17.630% kept QE PHE 59 - HB VAL 41 13.53 +/- 0.66 26.090% * 12.0603% (0.23 0.02 0.02) = 11.547% kept HN LYS+ 81 - HB VAL 41 18.72 +/- 0.92 3.762% * 24.2865% (0.47 0.02 0.02) = 3.353% Distance limit 4.06 A violated in 20 structures by 6.80 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.18, residual support = 24.2: O HN VAL 42 - HA VAL 41 2.19 +/- 0.01 99.393% * 99.2592% (0.98 5.18 24.18) = 99.998% kept HN LEU 73 - HA VAL 41 5.19 +/- 0.13 0.569% * 0.3831% (0.98 0.02 1.26) = 0.002% HN ILE 19 - HA VAL 41 8.23 +/- 0.22 0.036% * 0.2370% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 13.47 +/- 0.30 0.002% * 0.1206% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2580 (9.17, 4.44, 60.39 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.97, residual support = 36.0: O HN VAL 43 - HA VAL 42 2.20 +/- 0.01 100.000% * 99.9054% (0.90 4.97 36.02) = 100.000% kept HN VAL 43 - HA PHE 55 19.29 +/- 0.29 0.000% * 0.0946% (0.21 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.0198, residual support = 0.0198: QD2 LEU 31 - QG2 VAL 41 2.68 +/- 0.39 99.590% * 16.0745% (0.34 0.02 0.02) = 98.967% kept QG2 VAL 83 - QG2 VAL 41 7.48 +/- 0.40 0.264% * 37.7342% (0.80 0.02 0.02) = 0.616% QD1 ILE 89 - QG2 VAL 41 8.27 +/- 0.49 0.146% * 46.1912% (0.98 0.02 0.02) = 0.417% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2583 (1.82, 1.39, 32.90 ppm): 18 chemical-shift based assignments, quality = 0.64, support = 0.0179, residual support = 14.0: T HB VAL 41 - HB VAL 42 6.35 +/- 0.32 41.959% * 8.6109% (0.84 0.02 24.18) = 55.313% kept HB2 LEU 71 - HB VAL 42 6.38 +/- 0.34 40.883% * 4.3431% (0.42 0.02 2.47) = 27.183% kept QB LYS+ 66 - HB VAL 42 9.05 +/- 0.34 5.266% * 8.9028% (0.87 0.02 0.02) = 7.177% kept HG12 ILE 103 - HB VAL 42 10.33 +/- 0.97 2.951% * 7.7397% (0.75 0.02 0.02) = 3.496% HG2 PRO 93 - HB2 LYS+ 112 10.18 +/- 0.37 2.547% * 5.4621% (0.53 0.02 0.02) = 2.129% QB LYS+ 65 - HB VAL 42 10.32 +/- 0.31 2.362% * 4.6944% (0.46 0.02 0.02) = 1.697% HB3 PRO 52 - HB2 LYS+ 112 10.72 +/- 0.55 1.931% * 3.8192% (0.37 0.02 0.02) = 1.129% HG2 PRO 93 - HB VAL 42 13.24 +/- 0.34 0.528% * 7.7397% (0.75 0.02 0.02) = 0.626% T QB LYS+ 102 - HB VAL 42 12.90 +/- 0.53 0.606% * 5.7721% (0.56 0.02 0.02) = 0.536% QB LYS+ 66 - HB2 LYS+ 112 14.93 +/- 0.38 0.252% * 6.2829% (0.61 0.02 0.02) = 0.242% HG LEU 123 - HB2 LYS+ 112 14.97 +/- 0.94 0.264% * 3.8192% (0.37 0.02 0.02) = 0.154% HG LEU 123 - HB VAL 42 16.25 +/- 0.59 0.155% * 5.4118% (0.53 0.02 0.02) = 0.128% QB LYS+ 65 - HB2 LYS+ 112 16.10 +/- 0.37 0.160% * 3.3129% (0.32 0.02 0.02) = 0.081% HB3 PRO 52 - HB VAL 42 19.10 +/- 0.38 0.058% * 5.4118% (0.53 0.02 0.02) = 0.048% HG12 ILE 103 - HB2 LYS+ 112 21.21 +/- 0.62 0.032% * 5.4621% (0.53 0.02 0.02) = 0.026% T QB LYS+ 102 - HB2 LYS+ 112 22.46 +/- 0.67 0.022% * 4.0735% (0.40 0.02 0.02) = 0.014% T HB VAL 41 - HB2 LYS+ 112 23.92 +/- 0.93 0.015% * 6.0769% (0.59 0.02 0.02) = 0.014% HB2 LEU 71 - HB2 LYS+ 112 24.71 +/- 0.34 0.012% * 3.0650% (0.30 0.02 0.02) = 0.006% Distance limit 3.65 A violated in 20 structures by 1.95 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.31, residual support = 86.1: HN VAL 42 - QG2 VAL 42 2.88 +/- 0.20 95.366% * 99.1716% (0.64 5.31 86.09) = 99.982% kept HN LEU 73 - QG2 VAL 42 5.17 +/- 0.58 4.113% * 0.3734% (0.64 0.02 3.00) = 0.016% HN LYS+ 106 - QG2 VAL 42 7.85 +/- 0.46 0.277% * 0.3734% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.90 +/- 0.61 0.244% * 0.0817% (0.14 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.11, residual support = 36.0: HN VAL 43 - QG2 VAL 42 3.78 +/- 0.07 100.000% *100.0000% (0.72 5.11 36.02) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 86.1: O T HA VAL 42 - QG1 VAL 42 2.58 +/- 0.12 90.034% * 96.9099% (0.97 4.00 86.09) = 99.975% kept HA THR 46 - QB ALA 47 3.77 +/- 0.02 9.529% * 0.2202% (0.44 0.02 12.69) = 0.024% HA GLN 90 - QB ALA 47 7.36 +/- 0.22 0.177% * 0.1570% (0.31 0.02 0.02) = 0.000% T HA GLN 17 - QG1 VAL 42 8.44 +/- 0.54 0.089% * 0.2939% (0.59 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.46 +/- 0.17 0.039% * 0.2549% (0.51 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 8.72 +/- 0.19 0.063% * 0.1163% (0.23 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 9.54 +/- 0.29 0.037% * 0.1347% (0.27 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 10.78 +/- 0.11 0.017% * 0.2369% (0.47 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.41 +/- 0.13 0.003% * 0.4184% (0.83 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 14.19 +/- 0.19 0.003% * 0.2939% (0.59 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 14.43 +/- 0.26 0.003% * 0.2743% (0.55 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 13.58 +/- 0.31 0.004% * 0.1819% (0.36 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.75 +/- 0.30 0.001% * 0.2538% (0.51 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.26 +/- 0.24 0.000% * 0.2538% (0.51 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.862, support = 0.0193, residual support = 1.02: QD PHE 60 - QG1 VAL 42 4.25 +/- 0.35 80.060% * 18.3095% (0.93 0.02 1.13) = 90.240% kept QE PHE 59 - QG1 VAL 42 5.60 +/- 0.34 16.057% * 6.4716% (0.33 0.02 0.02) = 6.397% kept HN LYS+ 66 - QG1 VAL 42 8.02 +/- 0.40 1.888% * 15.8469% (0.81 0.02 0.02) = 1.842% QD PHE 60 - QB ALA 47 9.37 +/- 0.23 0.759% * 15.8117% (0.80 0.02 0.02) = 0.739% HN LYS+ 81 - QB ALA 47 9.00 +/- 0.15 0.949% * 11.2543% (0.57 0.02 0.02) = 0.657% QE PHE 59 - QB ALA 47 11.36 +/- 0.31 0.232% * 5.5887% (0.28 0.02 0.02) = 0.080% HN LYS+ 81 - QG1 VAL 42 15.11 +/- 0.21 0.042% * 13.0321% (0.66 0.02 0.02) = 0.033% HN LYS+ 66 - QB ALA 47 18.43 +/- 0.31 0.013% * 13.6851% (0.70 0.02 0.02) = 0.011% Distance limit 3.32 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.64, residual support = 68.0: HN VAL 42 - QG1 VAL 42 3.58 +/- 0.10 52.055% * 75.2487% (0.77 5.46 86.09) = 78.283% kept HN LEU 73 - QG1 VAL 42 3.68 +/- 0.38 45.941% * 23.6488% (0.77 1.72 3.00) = 21.713% kept HN LYS+ 106 - QG1 VAL 42 8.24 +/- 0.48 0.440% * 0.2757% (0.77 0.02 0.02) = 0.002% HN ILE 19 - QG1 VAL 42 6.46 +/- 0.52 1.510% * 0.0603% (0.17 0.02 0.02) = 0.002% HN LEU 73 - QB ALA 47 13.06 +/- 0.16 0.023% * 0.2381% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.52 +/- 0.11 0.008% * 0.2381% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.76 +/- 0.20 0.007% * 0.2381% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 13.82 +/- 0.22 0.016% * 0.0521% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.11, residual support = 36.0: HN VAL 43 - QG1 VAL 42 2.76 +/- 0.26 99.975% * 99.3924% (0.40 5.11 36.02) = 100.000% kept HN VAL 43 - QB ALA 47 12.82 +/- 0.11 0.011% * 0.3357% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 13.40 +/- 0.44 0.009% * 0.1260% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 14.61 +/- 0.51 0.005% * 0.1459% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.59 +/- 0.62 99.423% * 53.6601% (0.43 0.02 0.02) = 99.502% kept HN LEU 104 - QB ALA 47 18.14 +/- 0.24 0.577% * 46.3399% (0.37 0.02 0.02) = 0.498% Distance limit 4.12 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.93, residual support = 17.0: HN TRP 49 - QB ALA 47 2.85 +/- 0.03 99.840% * 95.2961% (0.29 3.93 16.99) = 99.998% kept HD22 ASN 69 - QG1 VAL 42 9.35 +/- 0.68 0.089% * 1.0052% (0.61 0.02 0.02) = 0.001% HE22 GLN 30 - QG1 VAL 42 10.34 +/- 1.20 0.065% * 0.8739% (0.53 0.02 0.02) = 0.001% HE22 GLN 30 - QB ALA 47 17.78 +/- 0.62 0.002% * 1.1409% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 15.64 +/- 0.19 0.004% * 0.3714% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 22.21 +/- 0.56 0.000% * 1.3124% (0.79 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2592 (7.03, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.389, support = 2.36, residual support = 10.3: O HN ALA 47 - QB ALA 47 2.51 +/- 0.06 98.068% * 96.0116% (0.39 2.36 10.28) = 99.970% kept QD PHE 95 - QG1 VAL 42 4.89 +/- 0.21 1.857% * 1.4601% (0.70 0.02 1.49) = 0.029% QD PHE 95 - QB ALA 47 8.52 +/- 0.19 0.065% * 1.9063% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.47 +/- 0.19 0.011% * 0.6220% (0.30 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.37, 0.76, 21.16 ppm): 15 chemical-shift based assignments, quality = 0.589, support = 1.73, residual support = 11.4: HG LEU 98 - QG1 VAL 43 3.07 +/- 0.31 85.784% * 8.2984% (0.58 0.47 0.67) = 69.187% kept HB VAL 42 - QG1 VAL 43 5.30 +/- 0.14 3.581% * 87.3690% (0.62 4.62 36.02) = 30.407% kept T HB3 LEU 73 - QG1 VAL 43 4.78 +/- 0.69 7.758% * 0.4211% (0.69 0.02 8.46) = 0.317% HG3 LYS+ 106 - QG1 VAL 43 7.49 +/- 0.67 0.534% * 0.5212% (0.85 0.02 0.02) = 0.027% HB3 ASP- 44 - QG1 VAL 43 6.55 +/- 0.38 1.261% * 0.2068% (0.34 0.02 15.25) = 0.025% QB ALA 84 - QG1 VAL 43 7.33 +/- 0.26 0.584% * 0.4211% (0.69 0.02 0.02) = 0.024% HB3 PRO 93 - QG1 VAL 43 10.24 +/- 0.55 0.094% * 0.4412% (0.72 0.02 0.02) = 0.004% HG3 LYS+ 33 - QG1 VAL 43 10.04 +/- 0.60 0.077% * 0.3342% (0.54 0.02 0.02) = 0.003% HB3 LEU 80 - QG1 VAL 43 8.70 +/- 0.18 0.189% * 0.1090% (0.18 0.02 0.02) = 0.002% HG3 LYS+ 102 - QG1 VAL 43 11.28 +/- 0.85 0.042% * 0.4412% (0.72 0.02 0.02) = 0.002% HB2 LEU 63 - QG1 VAL 43 10.34 +/- 0.55 0.073% * 0.1532% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 65 - QG1 VAL 43 14.28 +/- 0.59 0.010% * 0.3785% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 17.10 +/- 0.65 0.004% * 0.4779% (0.78 0.02 0.02) = 0.000% QB ALA 124 - QG1 VAL 43 16.23 +/- 0.64 0.005% * 0.2899% (0.47 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 16.49 +/- 1.28 0.005% * 0.1374% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.287, support = 1.74, residual support = 8.2: T HH2 TRP 27 - QG1 VAL 43 1.84 +/- 0.23 83.786% * 38.6987% (0.31 1.36 8.20) = 76.538% kept T HZ3 TRP 27 - QG1 VAL 43 2.55 +/- 0.49 16.214% * 61.3013% (0.22 2.96 8.20) = 23.462% kept Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 4.81, residual support = 58.7: HN VAL 43 - QG1 VAL 43 2.01 +/- 0.16 100.000% *100.0000% (0.80 4.81 58.66) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.389, support = 3.7, residual support = 15.3: HN ASP- 44 - QG2 VAL 43 2.90 +/- 0.13 96.797% * 97.7010% (0.39 3.70 15.25) = 99.990% kept HN ASN 28 - QD2 LEU 31 5.85 +/- 0.55 2.289% * 0.2469% (0.18 0.02 17.52) = 0.006% HN ASN 28 - QG2 VAL 43 7.88 +/- 0.42 0.265% * 0.8604% (0.63 0.02 0.02) = 0.002% HN ASP- 44 - QD2 LEU 31 7.06 +/- 0.21 0.487% * 0.1514% (0.11 0.02 0.02) = 0.001% HN GLU- 25 - QG2 VAL 43 10.24 +/- 0.41 0.053% * 0.4904% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 9.47 +/- 0.50 0.087% * 0.1407% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.68 +/- 0.24 0.009% * 0.3179% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 13.05 +/- 0.40 0.012% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.2, residual support = 58.7: O HN VAL 43 - HB VAL 43 2.70 +/- 0.10 100.000% *100.0000% (0.87 4.20 58.66) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2598 (9.31, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.508, support = 1.5, residual support = 16.4: HN MET 96 - HB VAL 43 3.08 +/- 0.36 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 4.09 A violated in 1 structures by 0.01 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 12.3: T QD PHE 45 - HB3 ASP- 44 6.01 +/- 0.16 100.000% *100.0000% (0.80 0.02 12.31) = 100.000% kept Distance limit 4.19 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.33, residual support = 34.8: O HN ASP- 44 - HB3 ASP- 44 3.49 +/- 0.19 99.974% * 99.1415% (0.98 3.33 34.78) = 100.000% kept HN ASN 28 - HB3 ASP- 44 14.85 +/- 0.52 0.018% * 0.2723% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 17.12 +/- 0.59 0.008% * 0.5862% (0.97 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 5.97: HA LYS+ 74 - HB2 ASP- 44 3.15 +/- 0.48 99.674% * 99.1399% (0.92 2.00 5.97) = 99.997% kept T HA MET 92 - HB2 ASP- 44 8.91 +/- 0.59 0.326% * 0.8601% (0.80 0.02 0.02) = 0.003% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 34.8: O HN ASP- 44 - HB2 ASP- 44 2.95 +/- 0.41 99.983% * 99.0572% (0.98 3.03 34.78) = 100.000% kept HN ASN 28 - HB2 ASP- 44 13.76 +/- 0.58 0.012% * 0.2990% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 15.81 +/- 0.64 0.005% * 0.6437% (0.97 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.9, residual support = 23.5: O HN PHE 45 - HA ASP- 44 2.29 +/- 0.01 81.121% * 18.8778% (0.18 4.04 12.31) = 50.215% kept O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 18.862% * 80.4943% (0.80 3.77 34.78) = 49.785% kept HN ALA 110 - HA ASP- 44 9.72 +/- 0.64 0.016% * 0.1821% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 16.39 +/- 0.47 0.001% * 0.4458% (0.84 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2604 (5.97, 4.29, 51.33 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.62: HA PHE 95 - HA ASP- 44 2.52 +/- 0.20 100.000% *100.0000% (0.87 2.00 4.62) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 2.96, residual support = 27.2: T HB THR 94 - HB2 PHE 45 2.96 +/- 0.20 99.722% * 93.5636% (0.65 2.96 27.20) = 99.998% kept QB SER 85 - HB2 PHE 45 9.97 +/- 0.30 0.078% * 0.9440% (0.97 0.02 0.02) = 0.001% QB SER 48 - HB2 PHE 45 10.84 +/- 0.24 0.046% * 0.7476% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 10.67 +/- 0.57 0.053% * 0.3337% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 9.95 +/- 0.30 0.078% * 0.1713% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.81 +/- 0.20 0.010% * 0.4761% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.57 +/- 0.34 0.002% * 0.9030% (0.92 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.39 +/- 0.43 0.005% * 0.2439% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.17 +/- 0.25 0.001% * 0.9440% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 21.24 +/- 0.25 0.001% * 0.9253% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.86 +/- 0.30 0.001% * 0.5538% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.00 +/- 0.29 0.002% * 0.1936% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.33, residual support = 11.1: QG2 THR 77 - HB2 PHE 45 3.16 +/- 0.12 99.369% * 95.4729% (0.45 2.33 11.10) = 99.996% kept QG2 ILE 56 - HB2 PHE 45 8.12 +/- 0.21 0.359% * 0.8205% (0.45 0.02 0.02) = 0.003% QB ALA 88 - HB2 PHE 45 8.70 +/- 0.18 0.235% * 0.2824% (0.15 0.02 0.02) = 0.001% QG2 THR 23 - HB2 PHE 45 13.46 +/- 0.42 0.017% * 1.7313% (0.95 0.02 0.02) = 0.000% QB ALA 34 - HB2 PHE 45 13.22 +/- 0.16 0.019% * 1.1840% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 23.47 +/- 0.67 0.001% * 0.5089% (0.28 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 11.6: T QG2 ILE 89 - HB2 PHE 45 2.39 +/- 0.22 99.909% * 98.0573% (1.00 0.75 11.64) = 99.999% kept QG1 VAL 83 - HB2 PHE 45 9.02 +/- 0.97 0.089% * 1.4837% (0.57 0.02 0.77) = 0.001% QD1 LEU 104 - HB2 PHE 45 14.62 +/- 0.61 0.002% * 0.4590% (0.18 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.74, residual support = 11.1: QG2 THR 77 - HB3 PHE 45 1.86 +/- 0.08 99.954% * 97.3119% (0.87 2.74 11.10) = 100.000% kept QB ALA 88 - HB3 PHE 45 9.02 +/- 0.16 0.008% * 0.8113% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 7.09 +/- 0.37 0.037% * 0.1620% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 13.01 +/- 0.67 0.001% * 0.3072% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 15.14 +/- 0.28 0.000% * 0.2526% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.23 +/- 0.21 0.000% * 0.5295% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 23.41 +/- 0.47 0.000% * 0.6255% (0.76 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.75, residual support = 11.6: T QG2 ILE 89 - HB3 PHE 45 2.64 +/- 0.21 100.000% *100.0000% (0.69 0.75 11.64) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.91, residual support = 77.1: O QD PHE 45 - HB2 PHE 45 2.39 +/- 0.05 99.998% * 98.4717% (0.65 3.91 77.06) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 16.51 +/- 0.32 0.001% * 0.6985% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 19.57 +/- 0.78 0.000% * 0.6756% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 20.28 +/- 0.76 0.000% * 0.1541% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.65, residual support = 77.1: O HN PHE 45 - HB2 PHE 45 2.15 +/- 0.04 99.743% * 98.9580% (0.73 3.65 77.06) = 99.999% kept HN ASP- 44 - HB2 PHE 45 5.94 +/- 0.07 0.227% * 0.1663% (0.22 0.02 12.31) = 0.000% HN ALA 110 - HB2 PHE 45 8.53 +/- 0.61 0.029% * 0.6895% (0.92 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PHE 45 15.70 +/- 0.40 0.001% * 0.1862% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.61, residual support = 77.1: O QD PHE 45 - HB3 PHE 45 2.41 +/- 0.05 99.999% * 98.7013% (0.65 4.61 77.06) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 18.16 +/- 0.32 0.001% * 0.5936% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 20.96 +/- 0.78 0.000% * 0.5741% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 20.52 +/- 0.77 0.000% * 0.1310% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.98, residual support = 77.1: O HN PHE 45 - HB3 PHE 45 3.44 +/- 0.02 97.886% * 99.0430% (0.73 3.98 77.06) = 99.995% kept HN ASP- 44 - HB3 PHE 45 6.68 +/- 0.05 1.823% * 0.1527% (0.22 0.02 12.31) = 0.003% HN ALA 110 - HB3 PHE 45 9.31 +/- 0.61 0.274% * 0.6332% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 14.74 +/- 0.41 0.016% * 0.1711% (0.25 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.2, residual support = 3.94: HA ASP- 76 - QG2 THR 46 2.00 +/- 0.14 100.000% *100.0000% (0.41 1.20 3.94) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.39, residual support = 34.5: HN THR 46 - QG2 THR 46 2.52 +/- 0.37 99.659% * 97.6986% (0.76 3.39 34.52) = 99.998% kept HN LYS+ 74 - QG2 THR 46 6.93 +/- 0.72 0.233% * 0.7550% (1.00 0.02 0.02) = 0.002% HN MET 92 - QG2 THR 46 8.45 +/- 0.28 0.104% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 14.20 +/- 0.28 0.004% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 24.28 +/- 2.09 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2616 (7.03, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.21, residual support = 12.7: HN ALA 47 - QG2 THR 46 2.83 +/- 0.61 99.464% * 97.9528% (0.25 3.21 12.69) = 99.989% kept QD PHE 95 - QG2 THR 46 7.87 +/- 0.45 0.536% * 2.0472% (0.84 0.02 0.02) = 0.011% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.302, support = 0.824, residual support = 0.627: QB CYSS 50 - QG2 THR 46 4.09 +/- 0.76 40.840% * 75.8834% (0.31 0.99 0.79) = 79.321% kept QE LYS+ 74 - QG2 THR 46 3.76 +/- 1.16 59.031% * 13.6773% (0.28 0.20 0.02) = 20.665% kept HB2 PHE 72 - QG2 THR 46 10.58 +/- 0.72 0.100% * 4.9700% (1.00 0.02 0.02) = 0.013% HA ALA 64 - QG2 THR 46 12.92 +/- 0.64 0.027% * 2.0478% (0.41 0.02 0.02) = 0.001% HB3 ASN 69 - QG2 THR 46 19.70 +/- 0.79 0.002% * 3.4215% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.78: O HN SER 48 - HA SER 48 2.71 +/- 0.01 99.995% * 99.4917% (0.49 2.61 9.78) = 100.000% kept HN SER 48 - HB2 SER 82 14.43 +/- 0.73 0.005% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 24.75 +/- 0.30 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2620 (9.45, 3.94, 63.31 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.61, residual support = 9.78: O HN SER 48 - QB SER 48 2.24 +/- 0.10 99.995% * 99.6158% (0.95 2.61 9.78) = 100.000% kept HN SER 48 - QB SER 85 11.89 +/- 0.38 0.005% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 22.22 +/- 0.46 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2621 (6.63, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.892, support = 4.06, residual support = 65.9: O HN TRP 49 - HB2 TRP 49 3.57 +/- 0.00 62.783% * 88.5193% (0.95 4.12 70.51) = 93.156% kept HN CYSS 50 - HB2 TRP 49 3.89 +/- 0.05 37.216% * 10.9718% (0.15 3.13 3.13) = 6.844% kept HE22 GLN 30 - HB2 TRP 49 26.04 +/- 0.76 0.000% * 0.4190% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 31.23 +/- 0.54 0.000% * 0.0898% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 0.02, residual support = 70.5: O HD1 TRP 49 - HB2 TRP 49 3.92 +/- 0.00 99.982% * 24.4691% (0.80 0.02 70.51) = 99.986% kept HD2 HIS 22 - HB2 TRP 49 18.41 +/- 1.30 0.010% * 28.2088% (0.92 0.02 0.02) = 0.012% HN THR 23 - HB2 TRP 49 19.59 +/- 0.40 0.006% * 4.7150% (0.15 0.02 0.02) = 0.001% HN LEU 67 - HB2 TRP 49 26.36 +/- 0.21 0.001% * 13.7002% (0.45 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 TRP 49 32.23 +/- 1.06 0.000% * 28.9069% (0.95 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 20 structures by 0.11 A, eliminated. Peak unassigned. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 4.12, residual support = 70.5: O HN TRP 49 - HB3 TRP 49 2.51 +/- 0.02 93.351% * 99.3503% (0.79 4.12 70.51) = 99.994% kept HN CYSS 50 - HB3 TRP 49 3.90 +/- 0.04 6.649% * 0.0786% (0.13 0.02 3.13) = 0.006% HE22 GLN 30 - HB3 TRP 49 25.54 +/- 0.72 0.000% * 0.4703% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 31.41 +/- 0.58 0.000% * 0.1008% (0.17 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 3.71, residual support = 70.5: O HD1 TRP 49 - HB3 TRP 49 3.10 +/- 0.03 99.994% * 98.3638% (0.67 3.71 70.51) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 17.67 +/- 1.34 0.003% * 0.6111% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 18.57 +/- 0.39 0.002% * 0.1021% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 26.78 +/- 0.26 0.000% * 0.2968% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 31.44 +/- 1.08 0.000% * 0.6262% (0.79 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 0.0199, residual support = 3.48: HB2 PRO 52 - HB3 TRP 49 9.60 +/- 0.04 98.765% * 45.9163% (0.72 0.02 3.50) = 99.411% kept HB2 ASP- 62 - HB3 TRP 49 23.67 +/- 0.49 0.444% * 45.9163% (0.72 0.02 0.02) = 0.447% HG2 MET 96 - HB3 TRP 49 21.49 +/- 0.39 0.791% * 8.1674% (0.13 0.02 0.02) = 0.142% Distance limit 4.23 A violated in 20 structures by 5.37 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.467, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.13 +/- 0.13 45.837% * 16.1708% (0.47 0.02 0.02) = 47.278% kept QG GLU- 79 - HB3 TRP 49 12.57 +/- 0.39 37.253% * 13.9029% (0.41 0.02 0.02) = 33.035% kept QE LYS+ 112 - HB3 TRP 49 15.13 +/- 0.97 12.921% * 16.1708% (0.47 0.02 0.02) = 13.327% kept HB VAL 107 - HB3 TRP 49 18.76 +/- 0.24 3.364% * 27.0190% (0.79 0.02 0.02) = 5.797% kept QG GLN 32 - HB3 TRP 49 27.66 +/- 1.14 0.338% * 22.8711% (0.67 0.02 0.02) = 0.494% HG2 GLU- 29 - HB3 TRP 49 28.27 +/- 0.48 0.287% * 3.8655% (0.11 0.02 0.02) = 0.071% Distance limit 4.30 A violated in 20 structures by 6.36 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.21, residual support = 9.96: QB ALA 47 - QB CYSS 50 3.82 +/- 0.08 99.711% * 98.9851% (0.65 4.21 9.96) = 99.999% kept QB ALA 64 - QB CYSS 50 11.96 +/- 0.27 0.107% * 0.4704% (0.65 0.02 0.02) = 0.001% QG1 VAL 42 - QB CYSS 50 11.80 +/- 0.38 0.116% * 0.3826% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYSS 50 13.07 +/- 0.55 0.066% * 0.1619% (0.22 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 1.5, residual support = 8.33: T HB2 CYSS 53 - QB CYSS 50 2.55 +/- 0.37 95.943% * 96.1176% (1.00 1.50 8.33) = 99.959% kept HD3 PRO 52 - QB CYSS 50 4.68 +/- 0.62 4.021% * 0.9327% (0.73 0.02 0.02) = 0.041% HD2 PRO 58 - QB CYSS 50 10.24 +/- 0.44 0.033% * 0.6252% (0.49 0.02 0.02) = 0.000% HA VAL 83 - QB CYSS 50 16.59 +/- 0.40 0.002% * 0.5280% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QB CYSS 50 19.74 +/- 0.46 0.001% * 1.0285% (0.80 0.02 0.02) = 0.000% HB3 SER 82 - QB CYSS 50 17.02 +/- 0.42 0.001% * 0.2860% (0.22 0.02 0.02) = 0.000% HA GLU- 100 - QB CYSS 50 26.11 +/- 0.50 0.000% * 0.4821% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 1.68, residual support = 7.45: O HN CYSS 50 - QB CYSS 50 2.86 +/- 0.03 92.769% * 44.2327% (0.80 1.60 7.87) = 91.118% kept HN TRP 49 - QB CYSS 50 4.38 +/- 0.02 7.225% * 55.3606% (0.65 2.48 3.13) = 8.882% kept HN VAL 83 - QB CYSS 50 15.14 +/- 0.35 0.004% * 0.2349% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYSS 50 18.61 +/- 0.81 0.001% * 0.1717% (0.25 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.79: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.991% * 94.9840% (0.87 2.81 9.79) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.48 +/- 0.21 0.008% * 0.7779% (1.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.17 +/- 0.23 0.001% * 0.7524% (0.97 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 17.53 +/- 0.40 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 19.61 +/- 0.49 0.000% * 0.4729% (0.61 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 16.94 +/- 0.19 0.000% * 0.1055% (0.14 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 24.27 +/- 0.23 0.000% * 0.4414% (0.57 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 26.56 +/- 0.25 0.000% * 0.7375% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 27.41 +/- 0.31 0.000% * 0.7197% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.97 +/- 0.27 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 2.1, residual support = 6.94: HD3 PRO 93 - HB2 PRO 52 2.34 +/- 0.06 95.780% * 94.3590% (0.98 2.10 6.95) = 99.960% kept QB PHE 55 - HB2 PRO 52 4.04 +/- 0.23 3.839% * 0.8467% (0.92 0.02 0.02) = 0.036% HB3 CYSS 53 - HB2 PRO 52 6.02 +/- 0.18 0.344% * 0.9091% (0.99 0.02 49.56) = 0.003% HD2 ARG+ 54 - HB2 PRO 52 9.19 +/- 0.37 0.027% * 0.8851% (0.97 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 PRO 52 12.05 +/- 0.29 0.005% * 0.6300% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 14.92 +/- 0.43 0.001% * 0.2641% (0.29 0.02 0.02) = 0.000% HB3 CYSS 53 - HG2 MET 96 16.52 +/- 0.53 0.001% * 0.2670% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.47 +/- 0.53 0.001% * 0.2487% (0.27 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 96 16.50 +/- 0.58 0.001% * 0.1851% (0.20 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.41 +/- 0.60 0.000% * 0.2600% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 23.57 +/- 0.33 0.000% * 0.8851% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 23.68 +/- 0.80 0.000% * 0.2600% (0.28 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.409, support = 2.09, residual support = 6.91: T HD3 PRO 93 - HB3 PRO 52 3.88 +/- 0.03 66.955% * 94.4727% (0.41 2.10 6.95) = 99.420% kept QB PHE 55 - HB3 PRO 52 4.44 +/- 0.29 31.128% * 1.1519% (0.53 0.02 0.02) = 0.564% HB3 CYSS 53 - HB3 PRO 52 7.38 +/- 0.14 1.418% * 0.5459% (0.25 0.02 49.56) = 0.012% T HD2 ARG+ 54 - HB3 PRO 52 9.26 +/- 0.59 0.398% * 0.4333% (0.20 0.02 0.02) = 0.003% HB2 PHE 59 - HB3 PRO 52 13.38 +/- 0.31 0.040% * 1.7532% (0.80 0.02 0.02) = 0.001% HD3 PRO 93 - QB LYS+ 81 14.03 +/- 0.37 0.030% * 0.1033% (0.05 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 17.10 +/- 0.35 0.009% * 0.1321% (0.06 0.02 0.02) = 0.000% HB3 CYSS 53 - QB LYS+ 81 15.54 +/- 0.47 0.017% * 0.0626% (0.03 0.02 0.02) = 0.000% T HD3 PRO 68 - HB3 PRO 52 25.26 +/- 0.33 0.001% * 0.9816% (0.45 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 22.96 +/- 0.32 0.002% * 0.2011% (0.09 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 20.76 +/- 0.52 0.003% * 0.0497% (0.02 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 27.17 +/- 0.31 0.001% * 0.1126% (0.05 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.278, support = 0.02, residual support = 0.02: QB ALA 110 - HB2 PRO 52 2.26 +/- 0.24 99.897% * 2.7932% (0.28 0.02 0.02) = 99.881% kept HG LEU 73 - HG2 MET 96 9.63 +/- 1.43 0.033% * 2.8481% (0.28 0.02 0.02) = 0.033% HB3 LEU 115 - HB2 PRO 52 10.77 +/- 0.58 0.010% * 8.3913% (0.84 0.02 0.02) = 0.030% HG LEU 40 - HG2 MET 96 9.68 +/- 0.80 0.020% * 2.4650% (0.25 0.02 0.02) = 0.018% HG2 LYS+ 102 - HG2 MET 96 11.57 +/- 1.06 0.008% * 2.9446% (0.29 0.02 0.02) = 0.008% QB ALA 61 - HB2 PRO 52 12.47 +/- 0.52 0.004% * 4.8900% (0.49 0.02 0.02) = 0.008% HG LEU 115 - HB2 PRO 52 11.37 +/- 0.44 0.007% * 2.7932% (0.28 0.02 0.02) = 0.007% HB3 LEU 115 - HG2 MET 96 13.34 +/- 0.69 0.003% * 2.4650% (0.25 0.02 0.02) = 0.003% HG LEU 67 - HG2 MET 96 14.29 +/- 0.87 0.002% * 2.1430% (0.21 0.02 0.02) = 0.001% HB3 LEU 67 - HG2 MET 96 13.95 +/- 0.38 0.002% * 1.9091% (0.19 0.02 0.02) = 0.001% QG LYS+ 66 - HB2 PRO 52 18.23 +/- 0.60 0.000% * 8.3913% (0.84 0.02 0.02) = 0.001% QB ALA 110 - HG2 MET 96 12.67 +/- 0.51 0.004% * 0.8205% (0.08 0.02 0.02) = 0.001% HG LEU 73 - HB2 PRO 52 19.16 +/- 0.58 0.000% * 9.6953% (0.97 0.02 0.02) = 0.001% HG LEU 80 - HG2 MET 96 14.10 +/- 1.07 0.002% * 0.9109% (0.09 0.02 0.02) = 0.001% QG LYS+ 66 - HG2 MET 96 16.50 +/- 0.80 0.001% * 2.4650% (0.25 0.02 0.02) = 0.001% HG LEU 80 - HB2 PRO 52 17.77 +/- 1.16 0.001% * 3.1007% (0.31 0.02 0.02) = 0.001% QB ALA 61 - HG2 MET 96 15.65 +/- 0.57 0.001% * 1.4365% (0.14 0.02 0.02) = 0.001% QB ALA 120 - HB2 PRO 52 17.42 +/- 0.31 0.001% * 2.7932% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HB2 PRO 52 20.84 +/- 0.79 0.000% * 7.2951% (0.73 0.02 0.02) = 0.001% HB3 LEU 67 - HB2 PRO 52 20.50 +/- 0.93 0.000% * 6.4990% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HB2 PRO 52 22.01 +/- 0.86 0.000% * 8.3913% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HG2 MET 96 15.16 +/- 0.62 0.001% * 0.8205% (0.08 0.02 0.02) = 0.000% HG LEU 115 - HG2 MET 96 15.55 +/- 0.97 0.001% * 0.8205% (0.08 0.02 0.02) = 0.000% HG12 ILE 19 - HG2 MET 96 16.07 +/- 0.99 0.001% * 0.6570% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 PRO 52 27.10 +/- 1.28 0.000% * 10.0239% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 PRO 52 21.30 +/- 0.32 0.000% * 2.2366% (0.22 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.631, support = 0.0191, residual support = 5.83: HB3 PRO 93 - HD2 PRO 52 6.82 +/- 0.76 86.082% * 7.1341% (0.65 0.02 6.95) = 83.958% kept HG2 LYS+ 111 - HD2 PRO 52 11.41 +/- 0.51 5.000% * 9.2114% (0.84 0.02 0.02) = 6.296% kept QB ALA 84 - HD2 PRO 52 11.11 +/- 0.28 4.939% * 7.5752% (0.69 0.02 0.02) = 5.115% kept HB3 ASP- 44 - HD2 PRO 52 13.03 +/- 0.78 1.826% * 10.8097% (0.98 0.02 0.02) = 2.698% HB3 LEU 80 - HD2 PRO 52 15.69 +/- 0.48 0.628% * 10.8097% (0.98 0.02 0.02) = 0.928% HB2 LEU 63 - HD2 PRO 52 17.22 +/- 0.76 0.343% * 11.0280% (1.00 0.02 0.02) = 0.517% T QB ALA 88 - HD2 PRO 52 15.07 +/- 0.25 0.834% * 1.9314% (0.18 0.02 0.02) = 0.220% HG LEU 98 - HD2 PRO 52 21.08 +/- 0.63 0.105% * 8.8306% (0.80 0.02 0.02) = 0.126% HB2 LEU 31 - HD2 PRO 52 25.17 +/- 0.69 0.036% * 9.8903% (0.90 0.02 0.02) = 0.049% T HG3 LYS+ 106 - HD2 PRO 52 19.88 +/- 0.58 0.156% * 1.7016% (0.15 0.02 0.02) = 0.036% QB ALA 124 - HD2 PRO 52 26.59 +/- 0.54 0.027% * 9.8903% (0.90 0.02 0.02) = 0.036% HG2 LYS+ 99 - HD2 PRO 52 28.64 +/- 0.64 0.017% * 6.2436% (0.57 0.02 0.02) = 0.014% HG2 LYS+ 38 - HD2 PRO 52 32.86 +/- 0.78 0.007% * 4.9442% (0.45 0.02 0.02) = 0.005% Distance limit 3.98 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.73, residual support = 210.7: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.990% * 98.0056% (0.80 7.73 210.69) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.34 +/- 0.46 0.009% * 0.3138% (0.99 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.04 +/- 0.36 0.000% * 0.3056% (0.97 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 18.67 +/- 0.79 0.000% * 0.2048% (0.65 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 15.48 +/- 0.43 0.000% * 0.0555% (0.18 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 20.17 +/- 0.52 0.000% * 0.2299% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 18.59 +/- 0.42 0.000% * 0.0627% (0.20 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 22.63 +/- 0.68 0.000% * 0.0705% (0.22 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 29.01 +/- 0.73 0.000% * 0.2995% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 27.21 +/- 0.82 0.000% * 0.1921% (0.61 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 25.16 +/- 0.71 0.000% * 0.0627% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 25.25 +/- 0.75 0.000% * 0.0555% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 29.81 +/- 0.78 0.000% * 0.1420% (0.45 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.73, residual support = 210.7: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.732% * 98.7037% (0.87 7.73 210.69) = 100.000% kept HB2 CYSS 53 - HD2 PRO 52 4.87 +/- 0.48 0.267% * 0.1105% (0.38 0.02 49.56) = 0.000% HA ILE 89 - HD2 PRO 52 13.33 +/- 0.32 0.001% * 0.1320% (0.45 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.07 +/- 0.43 0.000% * 0.2717% (0.92 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 17.82 +/- 0.54 0.000% * 0.0454% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.15 +/- 0.80 0.000% * 0.2357% (0.80 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.90 +/- 1.14 0.000% * 0.1904% (0.65 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 28.07 +/- 0.96 0.000% * 0.1785% (0.61 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 30.25 +/- 1.06 0.000% * 0.1320% (0.45 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.95, residual support = 15.9: O HA1 GLY 51 - HD3 PRO 52 2.99 +/- 0.38 99.796% * 95.5623% (0.76 3.95 15.92) = 99.999% kept HB THR 77 - HD3 PRO 52 9.93 +/- 0.38 0.105% * 0.5680% (0.90 0.02 0.02) = 0.001% HA ALA 57 - HD3 PRO 52 11.21 +/- 0.68 0.056% * 0.2840% (0.45 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 12.69 +/- 0.73 0.027% * 0.5290% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 14.74 +/- 0.44 0.009% * 0.5847% (0.92 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 16.08 +/- 0.35 0.005% * 0.5680% (0.90 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 23.33 +/- 0.56 0.001% * 0.6112% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 20.39 +/- 0.36 0.001% * 0.1109% (0.18 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 29.10 +/- 0.78 0.000% * 0.5494% (0.87 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 36.07 +/- 2.44 0.000% * 0.5072% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 33.73 +/- 1.81 0.000% * 0.1253% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.51, residual support = 15.9: O HA1 GLY 51 - HD2 PRO 52 2.91 +/- 0.44 99.864% * 92.6232% (0.34 5.51 15.92) = 99.999% kept HB THR 77 - HD2 PRO 52 10.02 +/- 0.36 0.095% * 0.9511% (0.97 0.02 0.02) = 0.001% HA ASP- 44 - HD2 PRO 52 12.84 +/- 0.73 0.025% * 0.9768% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 14.86 +/- 0.47 0.009% * 0.5185% (0.53 0.02 0.02) = 0.000% T HA SER 85 - HD2 PRO 52 16.14 +/- 0.29 0.005% * 0.9511% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.47 +/- 0.26 0.001% * 0.5185% (0.53 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.44 +/- 0.50 0.001% * 0.8838% (0.90 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 28.29 +/- 1.19 0.000% * 0.4418% (0.45 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 29.25 +/- 0.75 0.000% * 0.4418% (0.45 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 25.19 +/- 0.46 0.000% * 0.1521% (0.15 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 36.25 +/- 2.35 0.000% * 0.9833% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 33.91 +/- 1.88 0.000% * 0.5579% (0.57 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 210.7: O HG2 PRO 52 - HD3 PRO 52 2.61 +/- 0.28 99.853% * 98.9770% (0.90 6.60 210.69) = 100.000% kept HG2 MET 92 - HD3 PRO 52 8.22 +/- 0.40 0.131% * 0.1256% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HD3 PRO 52 13.04 +/- 0.72 0.009% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 14.38 +/- 0.67 0.005% * 0.1760% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 15.92 +/- 0.55 0.002% * 0.1141% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 27.19 +/- 0.90 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 33.66 +/- 0.78 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2640 (2.08, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.6, residual support = 210.7: O HG3 PRO 52 - HD3 PRO 52 2.57 +/- 0.30 99.868% * 98.7385% (0.97 6.60 210.69) = 100.000% kept T HB2 PRO 93 - HD3 PRO 52 7.81 +/- 0.71 0.128% * 0.0614% (0.20 0.02 6.95) = 0.000% HG2 PRO 58 - HD3 PRO 52 14.42 +/- 0.46 0.004% * 0.2994% (0.97 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 21.25 +/- 1.34 0.000% * 0.0773% (0.25 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 28.07 +/- 1.85 0.000% * 0.2863% (0.92 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 27.62 +/- 1.03 0.000% * 0.1632% (0.53 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 25.89 +/- 0.70 0.000% * 0.0957% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 35.57 +/- 2.97 0.000% * 0.2782% (0.90 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2641 (1.85, 3.84, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.6, residual support = 210.7: O HB3 PRO 52 - HD3 PRO 52 3.81 +/- 0.25 96.080% * 95.7818% (0.57 6.60 210.69) = 99.982% kept HG2 ARG+ 54 - HD3 PRO 52 7.01 +/- 0.42 3.060% * 0.4852% (0.95 0.02 0.02) = 0.016% HB ILE 56 - HD3 PRO 52 8.90 +/- 0.47 0.718% * 0.1279% (0.25 0.02 0.02) = 0.001% HB3 GLN 90 - HD3 PRO 52 13.08 +/- 0.51 0.063% * 0.3920% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 13.82 +/- 0.37 0.047% * 0.3523% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 16.36 +/- 0.36 0.017% * 0.3318% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 20.22 +/- 0.65 0.005% * 0.4735% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 23.34 +/- 0.53 0.002% * 0.4950% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 24.80 +/- 0.73 0.001% * 0.4284% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 22.28 +/- 0.73 0.003% * 0.1583% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.24 +/- 0.74 0.001% * 0.5028% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 25.84 +/- 0.57 0.001% * 0.2904% (0.57 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 23.15 +/- 1.22 0.002% * 0.1015% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 32.62 +/- 0.92 0.000% * 0.0791% (0.15 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.38, residual support = 49.6: HN CYSS 53 - HD3 PRO 52 2.89 +/- 0.69 99.988% * 99.3328% (0.61 6.38 49.56) = 100.000% kept HN LEU 80 - HD3 PRO 52 14.40 +/- 0.55 0.011% * 0.1926% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 22.83 +/- 0.87 0.001% * 0.3319% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 26.71 +/- 0.74 0.000% * 0.1427% (0.28 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2643 (9.58, 3.84, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.95, residual support = 15.9: HN GLY 51 - HD3 PRO 52 2.42 +/- 0.08 99.998% * 99.5263% (0.92 3.95 15.92) = 100.000% kept HN VAL 107 - HD3 PRO 52 15.38 +/- 0.47 0.002% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.631, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.89 +/- 0.41 81.625% * 16.5352% (0.61 0.02 0.02) = 78.784% kept HN PHE 55 - HD2 PRO 52 6.29 +/- 0.24 18.287% * 19.7962% (0.73 0.02 0.02) = 21.131% kept HN ASP- 62 - HD2 PRO 52 17.36 +/- 0.86 0.041% * 25.1660% (0.92 0.02 0.02) = 0.060% HN ALA 88 - HD2 PRO 52 17.58 +/- 0.28 0.040% * 6.7978% (0.25 0.02 0.02) = 0.016% HN LEU 31 - HD2 PRO 52 24.20 +/- 0.73 0.006% * 26.3097% (0.97 0.02 0.02) = 0.009% HN LYS+ 38 - HD2 PRO 52 31.25 +/- 0.77 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 20 structures by 0.72 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.18, residual support = 49.6: HN CYSS 53 - HD2 PRO 52 3.03 +/- 0.69 99.986% * 99.4068% (0.61 7.18 49.56) = 100.000% kept HN LEU 80 - HD2 PRO 52 14.54 +/- 0.52 0.012% * 0.1712% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 22.99 +/- 0.70 0.001% * 0.2951% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.87 +/- 0.77 0.000% * 0.1268% (0.28 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.33: QB CYSS 50 - HB3 CYSS 53 3.65 +/- 0.41 98.466% * 96.8478% (0.92 1.50 8.33) = 99.980% kept QE LYS+ 74 - HB3 CYSS 53 7.96 +/- 0.94 1.383% * 1.3233% (0.95 0.02 0.02) = 0.019% HB3 ASP- 78 - HB3 CYSS 53 11.70 +/- 0.62 0.111% * 0.7920% (0.57 0.02 0.02) = 0.001% HB2 PHE 72 - HB3 CYSS 53 13.92 +/- 0.30 0.038% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYSS 53 23.99 +/- 0.37 0.001% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.33: T QB CYSS 50 - HB2 CYSS 53 2.55 +/- 0.37 99.886% * 96.3763% (0.92 1.50 8.33) = 99.999% kept QE LYS+ 74 - HB2 CYSS 53 8.80 +/- 0.74 0.086% * 1.2484% (0.90 0.02 0.02) = 0.001% HB3 ASP- 78 - HB2 CYSS 53 10.88 +/- 0.68 0.025% * 0.2438% (0.18 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYSS 53 15.42 +/- 0.31 0.003% * 0.7881% (0.57 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYSS 53 25.61 +/- 0.37 0.000% * 1.3434% (0.97 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYSS 53 2.87 +/- 0.21 99.826% * 14.3765% (0.95 0.02 0.02) = 99.866% kept QB ALA 91 - HA CYSS 53 8.95 +/- 0.22 0.119% * 13.6298% (0.90 0.02 0.02) = 0.113% HG2 LYS+ 74 - HA CYSS 53 10.41 +/- 0.61 0.048% * 5.1841% (0.34 0.02 0.02) = 0.017% QB ALA 34 - HA CYSS 53 18.81 +/- 0.23 0.001% * 12.1694% (0.80 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYSS 53 18.23 +/- 0.32 0.002% * 8.6043% (0.57 0.02 0.02) = 0.001% QG2 THR 23 - HA CYSS 53 17.95 +/- 0.58 0.002% * 6.8136% (0.45 0.02 0.02) = 0.001% QG2 THR 39 - HA CYSS 53 20.14 +/- 0.38 0.001% * 13.6298% (0.90 0.02 0.02) = 0.001% T HG LEU 71 - HA CYSS 53 21.12 +/- 0.94 0.001% * 4.6908% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYSS 53 24.73 +/- 0.76 0.000% * 5.7039% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYSS 53 30.32 +/- 0.59 0.000% * 15.1978% (1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.9, residual support = 38.4: O HN CYSS 53 - HA CYSS 53 2.74 +/- 0.02 99.996% * 99.1327% (0.61 4.90 38.42) = 100.000% kept HN LEU 80 - HA CYSS 53 15.34 +/- 0.27 0.003% * 0.2503% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYSS 53 22.01 +/- 0.55 0.000% * 0.4315% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYSS 53 23.84 +/- 0.28 0.000% * 0.1855% (0.28 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.02, residual support = 38.4: O HN CYSS 53 - HB2 CYSS 53 2.35 +/- 0.25 99.997% * 99.1536% (0.61 5.02 38.42) = 100.000% kept HN LEU 80 - HB2 CYSS 53 13.94 +/- 0.73 0.002% * 0.2443% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYSS 53 20.90 +/- 0.80 0.000% * 0.4211% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYSS 53 24.09 +/- 0.59 0.000% * 0.1810% (0.28 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.86, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.24, residual support = 29.6: HN ARG+ 54 - HB2 CYSS 53 3.39 +/- 0.36 92.965% * 98.9367% (0.97 5.24 29.61) = 99.991% kept HN PHE 55 - HB2 CYSS 53 5.25 +/- 0.19 7.006% * 0.1208% (0.31 0.02 0.02) = 0.009% HN ASP- 62 - HB2 CYSS 53 13.39 +/- 0.34 0.027% * 0.3701% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYSS 53 21.83 +/- 0.68 0.002% * 0.3509% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYSS 53 28.56 +/- 0.57 0.000% * 0.2215% (0.57 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.13, residual support = 29.6: HN ARG+ 54 - HB3 CYSS 53 4.17 +/- 0.11 99.787% * 99.1364% (0.87 5.13 29.61) = 99.999% kept HN ASP- 62 - HB3 CYSS 53 11.73 +/- 0.34 0.206% * 0.2343% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYSS 53 20.94 +/- 0.50 0.006% * 0.1996% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYSS 53 27.33 +/- 0.41 0.001% * 0.4297% (0.97 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.8, residual support = 164.4: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.89 +/- 0.22 97.904% * 99.3712% (0.87 4.80 164.40) = 99.998% kept QB ALA 57 - HD2 ARG+ 54 6.36 +/- 1.22 2.093% * 0.0945% (0.20 0.02 0.02) = 0.002% HD3 LYS+ 111 - HD2 ARG+ 54 16.57 +/- 0.90 0.003% * 0.1063% (0.22 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 27.16 +/- 1.27 0.000% * 0.2140% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 27.55 +/- 1.64 0.000% * 0.2140% (0.45 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.59, residual support = 164.4: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.962% * 98.2901% (0.87 3.59 164.40) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 7.23 +/- 0.57 0.023% * 0.3072% (0.49 0.02 2.63) = 0.000% HB3 CYSS 53 - HD3 ARG+ 54 8.16 +/- 0.62 0.011% * 0.5053% (0.80 0.02 29.61) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 10.20 +/- 0.42 0.003% * 0.3828% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 14.53 +/- 0.93 0.000% * 0.1574% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 25.31 +/- 1.29 0.000% * 0.3573% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.59, residual support = 164.4: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.5182% (1.00 3.59 164.40) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 23.19 +/- 1.14 0.000% * 0.4818% (0.87 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 164.4: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.58 +/- 0.24 99.338% * 99.1953% (0.87 3.74 164.40) = 99.999% kept QB ALA 57 - HD3 ARG+ 54 6.70 +/- 0.91 0.661% * 0.1209% (0.20 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 ARG+ 54 17.45 +/- 0.60 0.001% * 0.1360% (0.22 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 27.67 +/- 1.51 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 27.88 +/- 1.03 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 4.02, residual support = 164.4: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.67 +/- 0.31 99.937% * 92.3587% (0.49 4.02 164.40) = 99.999% kept HB ILE 56 - HD3 ARG+ 54 10.18 +/- 0.60 0.043% * 0.9361% (0.99 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 12.88 +/- 1.04 0.011% * 0.3883% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 13.87 +/- 0.67 0.006% * 0.5728% (0.61 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 20.86 +/- 0.71 0.000% * 0.7563% (0.80 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 21.65 +/- 0.40 0.000% * 0.7889% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 21.67 +/- 0.62 0.000% * 0.6858% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 24.15 +/- 0.73 0.000% * 0.4969% (0.53 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 26.42 +/- 1.11 0.000% * 0.7218% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 27.79 +/- 1.09 0.000% * 0.6110% (0.65 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 27.80 +/- 1.28 0.000% * 0.3883% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 29.24 +/- 0.68 0.000% * 0.4234% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 36.32 +/- 1.08 0.000% * 0.8718% (0.92 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2660 (2.04, 3.25, 43.59 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 4.08, residual support = 164.4: O HB2 ARG+ 54 - HD3 ARG+ 54 3.28 +/- 0.49 99.938% * 95.6126% (0.73 4.08 164.40) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 12.63 +/- 0.62 0.044% * 0.2654% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.80 +/- 0.45 0.007% * 0.2202% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 19.60 +/- 0.41 0.003% * 0.5169% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 20.89 +/- 0.90 0.002% * 0.6230% (0.97 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 20.31 +/- 1.39 0.003% * 0.1795% (0.28 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 25.01 +/- 1.15 0.001% * 0.6230% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 26.43 +/- 1.11 0.001% * 0.6230% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 26.35 +/- 1.74 0.001% * 0.4176% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 24.63 +/- 1.13 0.001% * 0.1795% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 36.21 +/- 0.88 0.000% * 0.6398% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 30.02 +/- 1.24 0.000% * 0.0996% (0.15 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 5.11, residual support = 164.4: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.989% * 96.4359% (0.92 5.11 164.40) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 9.46 +/- 0.47 0.004% * 0.2647% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 8.89 +/- 0.36 0.006% * 0.0810% (0.20 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 12.66 +/- 0.37 0.001% * 0.0810% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 19.82 +/- 0.49 0.000% * 0.4056% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 20.52 +/- 0.51 0.000% * 0.4093% (1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 20.82 +/- 0.34 0.000% * 0.4012% (0.98 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 23.39 +/- 0.57 0.000% * 0.3871% (0.95 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 27.09 +/- 0.56 0.000% * 0.4056% (0.99 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 27.50 +/- 0.83 0.000% * 0.3550% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 28.29 +/- 0.46 0.000% * 0.3670% (0.90 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 25.54 +/- 0.58 0.000% * 0.1263% (0.31 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 25.32 +/- 0.89 0.000% * 0.0810% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 35.54 +/- 0.74 0.000% * 0.1992% (0.49 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 5.17, residual support = 164.4: O HB2 ARG+ 54 - HG3 ARG+ 54 2.57 +/- 0.13 99.994% * 91.7961% (0.31 5.17 164.40) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 16.07 +/- 0.38 0.002% * 0.8794% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 19.91 +/- 0.84 0.001% * 0.7904% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 16.62 +/- 0.89 0.001% * 0.2277% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 18.65 +/- 0.47 0.001% * 0.4319% (0.38 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 20.55 +/- 0.67 0.000% * 0.6980% (0.61 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 24.18 +/- 0.60 0.000% * 1.0320% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 24.24 +/- 0.75 0.000% * 0.7904% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 26.05 +/- 1.38 0.000% * 1.1279% (0.98 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 25.59 +/- 0.59 0.000% * 0.6980% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 21.65 +/- 0.73 0.000% * 0.1776% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 29.08 +/- 0.71 0.000% * 0.5601% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 35.36 +/- 0.60 0.000% * 0.7904% (0.69 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 164.4: O HA ARG+ 54 - HG3 ARG+ 54 2.96 +/- 0.66 99.993% * 98.2626% (1.00 4.87 164.40) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 17.43 +/- 0.57 0.004% * 0.2446% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 20.88 +/- 0.42 0.002% * 0.2609% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 19.90 +/- 0.59 0.002% * 0.0706% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 28.46 +/- 0.59 0.000% * 0.2609% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 31.07 +/- 0.85 0.000% * 0.3953% (0.98 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 30.48 +/- 0.70 0.000% * 0.1808% (0.45 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 36.71 +/- 0.60 0.000% * 0.2122% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 33.09 +/- 1.86 0.000% * 0.1121% (0.28 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 164.4: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.58 +/- 0.24 100.000% * 99.7134% (0.76 3.74 164.40) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 22.11 +/- 0.82 0.000% * 0.2866% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2666 (3.35, 1.60, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.8, residual support = 164.4: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.89 +/- 0.22 98.637% * 98.7151% (0.87 4.80 164.40) = 99.996% kept HB3 CYSS 53 - HG3 ARG+ 54 7.11 +/- 0.48 0.485% * 0.3797% (0.80 0.02 29.61) = 0.002% QB PHE 55 - HG3 ARG+ 54 6.58 +/- 0.17 0.759% * 0.2308% (0.49 0.02 2.63) = 0.002% HD3 PRO 93 - HG3 ARG+ 54 9.06 +/- 0.16 0.112% * 0.2876% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 14.18 +/- 0.67 0.008% * 0.1182% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 24.99 +/- 0.80 0.000% * 0.2685% (0.57 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2667 (7.87, 1.60, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.59, residual support = 164.4: HN ARG+ 54 - HG3 ARG+ 54 3.96 +/- 0.09 99.968% * 99.3256% (0.87 6.59 164.40) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 15.41 +/- 0.83 0.031% * 0.1830% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 27.77 +/- 0.53 0.001% * 0.1559% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 34.16 +/- 0.66 0.000% * 0.3356% (0.97 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.11, residual support = 164.4: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.941% * 99.1491% (0.87 5.11 164.40) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 6.10 +/- 0.22 0.058% * 0.0886% (0.20 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 13.49 +/- 1.21 0.001% * 0.0536% (0.12 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 14.93 +/- 1.07 0.000% * 0.0536% (0.12 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 16.53 +/- 0.67 0.000% * 0.0997% (0.22 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.56 +/- 0.22 0.000% * 0.0236% (0.05 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 26.10 +/- 0.98 0.000% * 0.2008% (0.45 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 27.48 +/- 0.55 0.000% * 0.2008% (0.45 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 27.50 +/- 0.83 0.000% * 0.1036% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 27.77 +/- 0.63 0.000% * 0.0266% (0.06 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.145, support = 2.96, residual support = 34.2: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 92.194% * 17.9585% (0.12 2.33 34.24) = 75.204% kept O HB3 PRO 68 - HG3 PRO 68 2.76 +/- 0.30 7.759% * 70.3521% (0.22 4.90 34.24) = 24.795% kept QB GLU- 15 - HG3 PRO 68 6.40 +/- 0.67 0.045% * 0.3433% (0.27 0.02 0.02) = 0.001% HB2 GLN 17 - HG3 PRO 68 11.92 +/- 0.63 0.001% * 0.3433% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 15.85 +/- 0.34 0.000% * 1.2866% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 16.27 +/- 0.90 0.000% * 0.7821% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 19.08 +/- 0.47 0.000% * 1.2866% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.89 +/- 0.40 0.000% * 0.1810% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 20.56 +/- 0.51 0.000% * 0.6784% (0.53 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 23.52 +/- 0.47 0.000% * 1.2866% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.12 +/- 0.41 0.000% * 0.1543% (0.12 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 25.45 +/- 1.10 0.000% * 1.0771% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 19.47 +/- 0.75 0.000% * 0.2087% (0.16 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 23.04 +/- 0.51 0.000% * 0.5781% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 16.24 +/- 0.44 0.000% * 0.0681% (0.05 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 16.43 +/- 0.77 0.000% * 0.0681% (0.05 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 20.41 +/- 0.34 0.000% * 0.2552% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 27.83 +/- 0.78 0.000% * 1.1903% (0.92 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 25.73 +/- 0.74 0.000% * 0.5781% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 19.10 +/- 0.86 0.000% * 0.0858% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 24.89 +/- 0.57 0.000% * 0.3433% (0.27 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 24.48 +/- 0.49 0.000% * 0.2552% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.35 +/- 0.60 0.000% * 0.3176% (0.25 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 34.45 +/- 0.38 0.000% * 0.3215% (0.25 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.784, support = 4.87, residual support = 149.2: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.78 +/- 0.16 54.967% * 84.6798% (0.87 4.90 164.40) = 88.356% kept O HD3 PRO 68 - HG3 PRO 68 2.88 +/- 0.13 44.044% * 13.9215% (0.15 4.63 34.24) = 11.639% kept HB3 CYSS 53 - HG2 ARG+ 54 6.02 +/- 0.30 0.562% * 0.3188% (0.80 0.02 29.61) = 0.003% QB PHE 55 - HG2 ARG+ 54 6.52 +/- 0.21 0.336% * 0.1938% (0.49 0.02 2.63) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 8.20 +/- 0.29 0.086% * 0.2415% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 13.99 +/- 0.29 0.003% * 0.0993% (0.25 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.98 +/- 0.32 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 24.44 +/- 0.46 0.000% * 0.2254% (0.57 0.02 0.02) = 0.000% HB3 CYSS 53 - HG3 PRO 68 22.66 +/- 0.27 0.000% * 0.0851% (0.21 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.35 +/- 0.29 0.000% * 0.0517% (0.13 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 24.82 +/- 0.38 0.000% * 0.0644% (0.16 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 27.46 +/- 1.56 0.000% * 0.0922% (0.23 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 4.02, residual support = 164.4: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.67 +/- 0.31 100.000% * 99.8674% (0.31 4.02 164.40) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 27.80 +/- 1.28 0.000% * 0.1326% (0.08 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 164.4: O T HA ARG+ 54 - HG2 ARG+ 54 2.54 +/- 0.21 99.983% * 97.7521% (1.00 4.98 164.40) = 100.000% kept HA ALA 124 - HG3 PRO 68 13.52 +/- 1.28 0.009% * 0.1027% (0.26 0.02 0.02) = 0.000% T HA LEU 115 - HG2 ARG+ 54 17.06 +/- 0.23 0.001% * 0.2382% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 14.47 +/- 0.52 0.003% * 0.0470% (0.12 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 19.73 +/- 0.43 0.001% * 0.2540% (0.65 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 18.12 +/- 0.56 0.001% * 0.0636% (0.16 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 19.63 +/- 0.46 0.001% * 0.0688% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 19.94 +/- 0.60 0.000% * 0.0551% (0.14 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 27.27 +/- 0.65 0.000% * 0.2540% (0.65 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 22.48 +/- 0.50 0.000% * 0.0678% (0.17 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 24.81 +/- 0.28 0.000% * 0.1048% (0.27 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 30.80 +/- 0.39 0.000% * 0.3849% (0.98 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 21.09 +/- 0.79 0.000% * 0.0291% (0.07 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 29.47 +/- 0.42 0.000% * 0.1760% (0.45 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 22.19 +/- 0.73 0.000% * 0.0184% (0.05 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 32.13 +/- 1.82 0.000% * 0.1092% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 35.65 +/- 0.44 0.000% * 0.2066% (0.53 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.75 +/- 0.35 0.000% * 0.0678% (0.17 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2673 (7.87, 1.86, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 6.68, residual support = 164.4: HN ARG+ 54 - HG2 ARG+ 54 3.16 +/- 0.16 99.959% * 99.0806% (0.87 6.68 164.40) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 15.04 +/- 0.34 0.009% * 0.1799% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.69 +/- 0.20 0.025% * 0.0480% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 16.71 +/- 0.58 0.005% * 0.0881% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.43 +/- 0.44 0.002% * 0.0409% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 26.62 +/- 0.48 0.000% * 0.1533% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 25.91 +/- 0.23 0.000% * 0.0792% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 33.16 +/- 0.39 0.000% * 0.3300% (0.97 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.949, support = 0.0197, residual support = 0.0197: QB ALA 57 - HB3 ARG+ 54 6.52 +/- 0.13 97.876% * 19.4000% (0.97 0.02 0.02) = 98.284% kept HD3 LYS+ 111 - HB3 ARG+ 54 14.30 +/- 0.66 0.931% * 19.7041% (0.98 0.02 0.02) = 0.950% HD2 LYS+ 74 - HB3 ARG+ 54 14.43 +/- 0.75 0.895% * 14.5972% (0.73 0.02 0.02) = 0.676% QD LYS+ 65 - HB3 ARG+ 54 18.28 +/- 0.34 0.204% * 3.5205% (0.18 0.02 0.02) = 0.037% HB3 LEU 123 - HB3 ARG+ 54 26.63 +/- 0.54 0.021% * 19.4000% (0.97 0.02 0.02) = 0.021% QD LYS+ 33 - HB3 ARG+ 54 26.85 +/- 0.89 0.021% * 19.4000% (0.97 0.02 0.02) = 0.021% HB2 LYS+ 121 - HB3 ARG+ 54 22.94 +/- 0.41 0.052% * 3.9782% (0.20 0.02 0.02) = 0.011% Distance limit 3.37 A violated in 20 structures by 3.15 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.49, residual support = 164.4: O HN ARG+ 54 - HB3 ARG+ 54 2.26 +/- 0.42 99.998% * 99.0128% (0.87 4.49 164.40) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 15.20 +/- 0.21 0.002% * 0.2678% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 27.15 +/- 0.56 0.000% * 0.2282% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 33.40 +/- 0.38 0.000% * 0.4912% (0.97 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.54, residual support = 164.4: O HN ARG+ 54 - HB2 ARG+ 54 3.18 +/- 0.48 99.953% * 99.0838% (0.87 6.54 164.40) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 14.89 +/- 0.20 0.012% * 0.1837% (0.53 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 15.97 +/- 1.34 0.008% * 0.0496% (0.14 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 14.49 +/- 1.35 0.015% * 0.0230% (0.07 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 17.99 +/- 1.17 0.004% * 0.0270% (0.08 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 20.92 +/- 2.98 0.003% * 0.0326% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 27.84 +/- 0.45 0.000% * 0.1566% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 21.74 +/- 2.74 0.002% * 0.0151% (0.04 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 33.87 +/- 0.37 0.000% * 0.3370% (0.97 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 24.00 +/- 3.38 0.001% * 0.0178% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 26.53 +/- 1.60 0.000% * 0.0445% (0.13 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 33.62 +/- 3.13 0.000% * 0.0293% (0.08 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 22.9: QE PHE 59 - HA LEU 115 3.18 +/- 0.39 98.322% * 83.3682% (0.25 1.50 22.91) = 99.974% kept QD PHE 60 - HA ARG+ 54 8.73 +/- 0.32 0.281% * 2.5542% (0.57 0.02 0.02) = 0.009% QD PHE 60 - HA LEU 115 7.54 +/- 0.35 0.713% * 0.7859% (0.17 0.02 0.02) = 0.007% HN PHE 59 - HA ARG+ 54 9.45 +/- 0.12 0.175% * 1.8547% (0.41 0.02 0.02) = 0.004% HN PHE 59 - HA LEU 115 8.11 +/- 0.26 0.414% * 0.5707% (0.13 0.02 22.91) = 0.003% QE PHE 59 - HA ARG+ 54 11.69 +/- 0.33 0.051% * 3.6125% (0.80 0.02 0.02) = 0.002% HN LYS+ 66 - HA LEU 115 12.07 +/- 0.49 0.038% * 1.3607% (0.30 0.02 0.02) = 0.001% HN LYS+ 66 - HA ARG+ 54 17.94 +/- 0.15 0.004% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 20.94 +/- 0.34 0.001% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 23.59 +/- 0.32 0.001% * 0.3461% (0.08 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 6.47, residual support = 164.4: O HN ARG+ 54 - HA ARG+ 54 2.73 +/- 0.01 82.722% * 98.7817% (0.97 6.47 164.40) = 99.979% kept O HN PHE 55 - HA ARG+ 54 3.54 +/- 0.01 17.220% * 0.0977% (0.31 0.02 2.63) = 0.021% HN ASP- 62 - HA LEU 115 9.90 +/- 0.42 0.038% * 0.0921% (0.29 0.02 0.02) = 0.000% HN ASP- 62 - HA ARG+ 54 12.70 +/- 0.13 0.008% * 0.2993% (0.95 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 14.54 +/- 0.23 0.004% * 0.0940% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 12.65 +/- 0.21 0.008% * 0.0300% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 25.61 +/- 0.42 0.000% * 0.2837% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 21.90 +/- 0.34 0.000% * 0.0873% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.72 +/- 0.36 0.000% * 0.0551% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 31.59 +/- 0.36 0.000% * 0.1791% (0.57 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.51, residual support = 16.8: HN ILE 56 - QB PHE 55 2.46 +/- 0.05 99.370% * 97.5673% (0.57 4.51 16.84) = 99.999% kept HN LYS+ 111 - QB PHE 55 5.98 +/- 0.33 0.514% * 0.1702% (0.22 0.02 0.02) = 0.001% QE PHE 60 - QB PHE 55 7.74 +/- 0.28 0.107% * 0.1906% (0.25 0.02 0.02) = 0.000% HN LEU 63 - QB PHE 55 12.17 +/- 0.19 0.007% * 0.5252% (0.69 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 21.04 +/- 0.44 0.000% * 0.6386% (0.84 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 18.07 +/- 0.32 0.001% * 0.1702% (0.22 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 26.31 +/- 0.89 0.000% * 0.7378% (0.97 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.15, residual support = 20.1: O HN PHE 55 - QB PHE 55 2.00 +/- 0.12 99.002% * 97.4890% (0.73 3.15 20.09) = 99.995% kept HN ARG+ 54 - QB PHE 55 4.30 +/- 0.15 0.995% * 0.5177% (0.61 0.02 2.63) = 0.005% HN ASP- 62 - QB PHE 55 11.50 +/- 0.11 0.003% * 0.7879% (0.92 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.16 +/- 0.37 0.000% * 0.8237% (0.97 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 18.60 +/- 0.35 0.000% * 0.2128% (0.25 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.70 +/- 0.35 0.000% * 0.1689% (0.20 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 0.0198, residual support = 0.0198: QD PHE 60 - QB PHE 55 7.23 +/- 0.23 98.538% * 36.5548% (0.90 0.02 0.02) = 99.230% kept HN LYS+ 66 - QB PHE 55 15.99 +/- 0.16 0.849% * 16.7569% (0.41 0.02 0.02) = 0.392% HN LYS+ 81 - QB PHE 55 19.15 +/- 0.34 0.289% * 40.3993% (0.99 0.02 0.02) = 0.322% HE3 TRP 27 - QB PHE 55 18.78 +/- 0.41 0.324% * 6.2891% (0.15 0.02 0.02) = 0.056% Distance limit 3.54 A violated in 20 structures by 3.69 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.25, residual support = 115.3: O HN ILE 56 - HB ILE 56 2.45 +/- 0.08 99.154% * 95.8237% (0.25 5.25 115.32) = 99.993% kept QE PHE 60 - HB ILE 56 5.56 +/- 0.48 0.825% * 0.8287% (0.57 0.02 3.86) = 0.007% HN LEU 63 - HB ILE 56 10.10 +/- 0.30 0.021% * 0.4993% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 20.85 +/- 0.46 0.000% * 1.4637% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 27.05 +/- 0.92 0.000% * 1.3846% (0.95 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.591, support = 1.9, residual support = 10.1: QD PHE 55 - HB ILE 56 4.72 +/- 0.48 43.003% * 61.6188% (0.41 2.74 16.84) = 57.657% kept QE PHE 95 - HB ILE 56 4.46 +/- 0.16 56.837% * 34.2354% (0.84 0.75 0.97) = 42.340% kept HD1 TRP 49 - HB ILE 56 12.71 +/- 0.22 0.106% * 0.8353% (0.76 0.02 0.02) = 0.002% HN LEU 67 - HB ILE 56 15.70 +/- 0.35 0.029% * 1.0833% (0.99 0.02 0.02) = 0.001% HD2 HIS 22 - HB ILE 56 20.08 +/- 1.12 0.007% * 0.6629% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 18.25 +/- 0.43 0.012% * 0.3728% (0.34 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 21.39 +/- 0.60 0.005% * 0.9481% (0.87 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 28.11 +/- 1.01 0.001% * 0.2433% (0.22 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.46, residual support = 115.3: O T QD1 ILE 56 - HB ILE 56 2.17 +/- 0.13 99.998% * 98.8752% (0.87 4.46 115.32) = 100.000% kept QD2 LEU 73 - HB ILE 56 14.91 +/- 0.51 0.001% * 0.3100% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 16.89 +/- 0.59 0.000% * 0.4583% (0.90 0.02 0.02) = 0.000% T QD2 LEU 123 - HB ILE 56 15.38 +/- 0.34 0.001% * 0.1274% (0.25 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.75 +/- 0.54 0.000% * 0.2291% (0.45 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2685 (0.80, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.78, residual support = 115.3: O T QD1 ILE 56 - QG1 ILE 56 1.92 +/- 0.01 99.996% * 98.6751% (0.87 3.78 115.32) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 12.78 +/- 0.48 0.001% * 0.3651% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 13.73 +/- 0.44 0.001% * 0.5398% (0.90 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 11.90 +/- 0.30 0.002% * 0.1501% (0.25 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 19.30 +/- 0.41 0.000% * 0.2699% (0.45 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 15.02 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 4.47, residual support = 115.3: T QG2 ILE 56 - QD1 ILE 56 2.37 +/- 0.20 99.870% * 98.1142% (0.72 4.47 115.32) = 100.000% kept QB ALA 91 - QD1 ILE 56 7.72 +/- 0.31 0.095% * 0.1772% (0.29 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.24 +/- 0.27 0.031% * 0.1136% (0.19 0.02 0.02) = 0.000% T QB ALA 34 - QD1 ILE 56 14.59 +/- 0.18 0.002% * 0.5300% (0.87 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.53 +/- 0.39 0.001% * 0.5628% (0.93 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 14.93 +/- 0.35 0.002% * 0.1772% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 23.18 +/- 0.59 0.000% * 0.3250% (0.54 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.845, support = 2.45, residual support = 6.77: QB ALA 110 - QD1 ILE 56 2.93 +/- 0.27 34.334% * 93.7232% (0.85 2.46 6.80) = 99.612% kept HB3 LEU 115 - QD1 ILE 56 2.59 +/- 0.23 65.427% * 0.1890% (0.21 0.02 0.02) = 0.383% QB ALA 61 - QD1 ILE 56 7.04 +/- 0.25 0.172% * 0.8469% (0.94 0.02 0.02) = 0.005% QG LYS+ 66 - QD1 ILE 56 9.77 +/- 0.52 0.025% * 0.7363% (0.82 0.02 0.02) = 0.001% HB3 LEU 67 - QD1 ILE 56 11.87 +/- 0.67 0.008% * 0.8320% (0.93 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD1 ILE 56 11.61 +/- 0.81 0.009% * 0.2360% (0.26 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 14.00 +/- 0.60 0.003% * 0.5831% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 12.37 +/- 0.26 0.006% * 0.2117% (0.24 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 11.84 +/- 0.93 0.009% * 0.1310% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 15.49 +/- 0.47 0.001% * 0.7090% (0.79 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.59 +/- 0.78 0.001% * 0.7835% (0.87 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 13.98 +/- 0.51 0.003% * 0.1890% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.47 +/- 0.81 0.001% * 0.3490% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.45 +/- 1.19 0.000% * 0.4806% (0.54 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.78, residual support = 115.3: O T QG1 ILE 56 - QD1 ILE 56 1.92 +/- 0.01 99.925% * 97.6792% (0.85 3.78 115.32) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.84 +/- 0.47 0.055% * 0.1779% (0.29 0.02 2.31) = 0.000% HB3 MET 92 - QD1 ILE 56 8.46 +/- 0.31 0.014% * 0.2369% (0.39 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 11.20 +/- 0.64 0.003% * 0.4404% (0.72 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 12.94 +/- 0.28 0.001% * 0.3263% (0.54 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.47 +/- 0.26 0.001% * 0.2163% (0.36 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 15.25 +/- 0.41 0.000% * 0.4615% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 15.99 +/- 0.48 0.000% * 0.4615% (0.76 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 15.02 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 4.46, residual support = 115.3: O T HB ILE 56 - QD1 ILE 56 2.17 +/- 0.13 99.855% * 97.0975% (0.72 4.46 115.32) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.87 +/- 0.18 0.106% * 0.5108% (0.85 0.02 0.30) = 0.001% HB2 MET 92 - QD1 ILE 56 9.12 +/- 0.36 0.020% * 0.5646% (0.94 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 9.57 +/- 0.27 0.016% * 0.1943% (0.32 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 13.23 +/- 0.43 0.002% * 0.1420% (0.24 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 16.87 +/- 0.29 0.000% * 0.5646% (0.94 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.08 +/- 0.33 0.001% * 0.1758% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 21.93 +/- 0.48 0.000% * 0.5108% (0.85 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 18.18 +/- 0.29 0.000% * 0.1127% (0.19 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 25.90 +/- 2.04 0.000% * 0.1268% (0.21 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.22, residual support = 7.38: T HA LYS+ 112 - QD1 ILE 56 3.12 +/- 0.17 99.805% * 97.7951% (0.79 1.22 7.38) = 99.999% kept HB THR 46 - QD1 ILE 56 9.32 +/- 0.35 0.148% * 0.5903% (0.29 0.02 0.02) = 0.001% HB2 HIS 122 - QD1 ILE 56 11.39 +/- 0.19 0.045% * 1.0828% (0.54 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.60 +/- 0.53 0.002% * 0.5318% (0.26 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 2.96, residual support = 6.8: HA ALA 110 - QD1 ILE 56 2.58 +/- 0.33 99.049% * 98.2607% (0.94 2.96 6.80) = 99.996% kept HA PHE 55 - QD1 ILE 56 6.23 +/- 0.18 0.622% * 0.5369% (0.76 0.02 16.84) = 0.003% HA VAL 107 - QD1 ILE 56 7.12 +/- 0.27 0.270% * 0.2516% (0.36 0.02 0.02) = 0.001% HA ALA 91 - QD1 ILE 56 10.13 +/- 0.38 0.031% * 0.1672% (0.24 0.02 0.02) = 0.000% HA GLN 90 - QD1 ILE 56 13.14 +/- 0.34 0.007% * 0.6343% (0.89 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.01 +/- 0.29 0.021% * 0.1493% (0.21 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2692 (6.90, 0.79, 15.02 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 10.18 +/- 0.29 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.68 A violated in 20 structures by 6.49 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.287, support = 0.0197, residual support = 17.5: HN PHE 59 - QD1 ILE 56 4.39 +/- 0.18 99.436% * 14.7032% (0.29 0.02 17.78) = 98.424% kept HN HIS 122 - QD1 ILE 56 10.58 +/- 0.15 0.521% * 41.3220% (0.82 0.02 0.02) = 1.449% HH2 TRP 87 - QD1 ILE 56 16.10 +/- 0.35 0.043% * 43.9748% (0.87 0.02 0.02) = 0.127% Distance limit 3.79 A violated in 20 structures by 0.60 A, eliminated. Peak unassigned. Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 3.91, residual support = 20.9: HN ALA 57 - QD1 ILE 56 3.88 +/- 0.12 93.320% * 98.0817% (0.42 3.91 20.90) = 99.969% kept HE21 GLN 116 - QD1 ILE 56 6.33 +/- 0.95 6.650% * 0.4196% (0.36 0.02 0.02) = 0.030% HE21 GLN 90 - QD1 ILE 56 15.47 +/- 1.14 0.028% * 1.0790% (0.91 0.02 0.02) = 0.000% HD21 ASN 35 - QD1 ILE 56 22.33 +/- 0.84 0.003% * 0.4196% (0.36 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2695 (7.61, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.327, support = 3.36, residual support = 81.3: HN ILE 56 - QD1 ILE 56 4.23 +/- 0.13 45.301% * 70.4810% (0.24 4.50 115.32) = 69.476% kept QE PHE 60 - QD1 ILE 56 4.16 +/- 0.53 52.605% * 26.6483% (0.54 0.75 3.86) = 30.504% kept HN LEU 63 - QD1 ILE 56 7.13 +/- 0.28 2.079% * 0.4282% (0.32 0.02 0.02) = 0.019% HZ2 TRP 87 - QD1 ILE 56 16.53 +/- 0.35 0.013% * 1.2552% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 22.26 +/- 0.72 0.002% * 1.1873% (0.89 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 2 structures by 0.05 A, kept. Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 7.38: HN LYS+ 112 - QD1 ILE 56 4.09 +/- 0.06 99.704% * 97.4191% (0.50 1.74 7.38) = 99.998% kept HN VAL 75 - QD1 ILE 56 11.31 +/- 0.25 0.226% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 13.81 +/- 0.24 0.068% * 1.3791% (0.61 0.02 0.02) = 0.001% HN MET 11 - QD1 ILE 56 27.00 +/- 2.11 0.001% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 3 structures by 0.06 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 17.8: T HB3 PHE 59 - QG1 ILE 56 2.07 +/- 0.14 99.960% * 99.0044% (0.38 3.00 17.78) = 100.000% kept HB2 PHE 95 - QG1 ILE 56 7.73 +/- 0.16 0.040% * 0.9956% (0.57 0.02 0.97) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.434, support = 3.01, residual support = 17.4: T HB2 PHE 59 - QG1 ILE 56 3.40 +/- 0.14 82.112% * 25.4689% (0.34 2.49 17.78) = 64.961% kept QB PHE 55 - QG1 ILE 56 4.53 +/- 0.21 15.526% * 72.5762% (0.61 3.99 16.84) = 35.002% kept HB3 CYSS 53 - QG1 ILE 56 6.82 +/- 0.23 1.314% * 0.5385% (0.90 0.02 0.02) = 0.022% HD3 PRO 93 - QG1 ILE 56 7.39 +/- 0.29 0.843% * 0.4360% (0.73 0.02 0.02) = 0.011% HD2 ARG+ 54 - QG1 ILE 56 9.64 +/- 0.93 0.192% * 0.5680% (0.95 0.02 0.02) = 0.003% HD3 PRO 68 - QG1 ILE 56 14.55 +/- 0.41 0.014% * 0.4124% (0.69 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 9.92 +/- 0.43 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 4.29 A violated in 20 structures by 5.63 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.97, residual support = 17.8: QD PHE 59 - QG1 ILE 56 2.09 +/- 0.23 99.996% * 96.4511% (0.34 1.97 17.78) = 100.000% kept HN HIS 122 - QG1 ILE 56 11.85 +/- 0.17 0.004% * 1.1776% (0.41 0.02 0.02) = 0.000% HH2 TRP 87 - QG1 ILE 56 18.43 +/- 0.46 0.000% * 1.3942% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 20.24 +/- 0.41 0.000% * 0.9771% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 4.33, residual support = 115.3: O HN ILE 56 - HA ILE 56 2.93 +/- 0.01 99.387% * 94.9783% (0.25 4.33 115.32) = 99.994% kept QE PHE 60 - HA ILE 56 7.07 +/- 0.27 0.524% * 0.9964% (0.57 0.02 3.86) = 0.006% HN LEU 63 - HA ILE 56 9.46 +/- 0.16 0.088% * 0.6004% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 22.86 +/- 0.41 0.000% * 1.7600% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 28.76 +/- 0.81 0.000% * 1.6649% (0.95 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 16.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.05, residual support = 24.5: T HD2 PRO 58 - QB ALA 57 1.91 +/- 0.03 99.777% * 98.9280% (0.95 5.05 24.52) = 100.000% kept HB2 CYSS 53 - QB ALA 57 5.83 +/- 0.68 0.223% * 0.1412% (0.34 0.02 0.02) = 0.000% T HA VAL 83 - QB ALA 57 19.84 +/- 0.59 0.000% * 0.4056% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 23.53 +/- 0.41 0.000% * 0.4102% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 23.11 +/- 0.31 0.000% * 0.1151% (0.28 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 16.31 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.46, residual support = 22.7: O HN ALA 57 - QB ALA 57 3.05 +/- 0.02 99.879% * 93.5490% (0.18 4.46 22.73) = 99.999% kept HE21 GLN 116 - QB ALA 57 10.25 +/- 1.15 0.080% * 0.5336% (0.22 0.02 0.02) = 0.000% HE21 GLN 17 - QB ALA 57 13.05 +/- 1.66 0.024% * 1.7406% (0.73 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 14.14 +/- 0.12 0.010% * 1.3570% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 18.53 +/- 0.28 0.002% * 2.0021% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 16.04 +/- 0.26 0.005% * 0.8176% (0.34 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.1, residual support = 22.7: O HN ALA 57 - HA ALA 57 2.60 +/- 0.03 99.980% * 98.0862% (0.57 4.10 22.73) = 100.000% kept HE21 GLN 116 - HA ALA 57 11.86 +/- 1.34 0.013% * 0.5465% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 15.55 +/- 0.22 0.002% * 0.8153% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 14.65 +/- 1.79 0.005% * 0.2349% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 20.81 +/- 0.31 0.000% * 0.3171% (0.38 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2705 (1.65, 4.26, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.81, residual support = 22.7: O T QB ALA 57 - HA ALA 57 2.13 +/- 0.01 99.842% * 92.7211% (0.53 2.81 22.73) = 99.999% kept HG3 PRO 93 - HA ALA 57 6.60 +/- 0.46 0.138% * 0.2198% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA ALA 57 9.84 +/- 0.69 0.011% * 1.0481% (0.84 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.55 +/- 0.46 0.007% * 1.1253% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 16.42 +/- 0.34 0.000% * 1.1583% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.38 +/- 0.40 0.001% * 0.6108% (0.49 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 19.99 +/- 0.82 0.000% * 1.0481% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 19.72 +/- 0.49 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 20.10 +/- 1.02 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 18.89 +/- 0.39 0.000% * 0.1936% (0.15 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 25.91 +/- 0.34 0.000% * 0.8619% (0.69 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 23.97 +/- 1.07 0.000% * 0.3873% (0.31 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2706 (8.06, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 0.0184, residual support = 0.0184: HN CYSS 53 - HB2 PRO 58 13.15 +/- 0.50 93.614% * 5.7685% (0.15 0.02 0.02) = 80.907% kept HN SER 85 - HB2 PRO 58 26.88 +/- 0.51 1.286% * 29.9364% (0.80 0.02 0.02) = 5.770% kept HN GLN 32 - HB2 PRO 58 28.42 +/- 0.46 0.929% * 37.3861% (1.00 0.02 0.02) = 5.202% kept HN LEU 80 - HB2 PRO 58 23.93 +/- 0.64 2.583% * 11.5391% (0.31 0.02 0.02) = 4.466% HN ALA 34 - HB2 PRO 58 26.00 +/- 0.38 1.587% * 15.3699% (0.41 0.02 0.02) = 3.655% Distance limit 4.36 A violated in 20 structures by 8.73 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.29, residual support = 37.9: O HN PHE 59 - HB3 PRO 58 3.18 +/- 0.09 99.145% * 98.9663% (0.61 6.29 37.87) = 99.998% kept QE PHE 59 - HB3 PRO 58 8.30 +/- 0.06 0.314% * 0.4295% (0.83 0.02 37.87) = 0.001% QD PHE 60 - HB3 PRO 58 7.93 +/- 0.30 0.436% * 0.1205% (0.23 0.02 0.02) = 0.001% HN LYS+ 66 - HB3 PRO 58 10.23 +/- 0.24 0.091% * 0.3312% (0.64 0.02 0.02) = 0.000% HN HIS 122 - HB3 PRO 58 13.77 +/- 0.27 0.015% * 0.0858% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 25.04 +/- 0.45 0.000% * 0.0669% (0.13 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 135.0: O HD2 PRO 58 - HG3 PRO 58 2.30 +/- 0.00 99.991% * 98.9950% (0.95 5.39 135.00) = 100.000% kept HB2 CYSS 53 - HG3 PRO 58 11.20 +/- 0.78 0.009% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 27.50 +/- 0.48 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 29.67 +/- 0.30 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 29.41 +/- 0.27 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 135.0: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.00 99.921% * 96.9581% (0.76 4.50 135.00) = 100.000% kept HA THR 46 - HG3 PRO 58 14.80 +/- 0.51 0.034% * 0.5442% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 58 15.04 +/- 0.34 0.030% * 0.5205% (0.92 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 20.74 +/- 0.32 0.004% * 0.4515% (0.80 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 18.62 +/- 0.35 0.008% * 0.2116% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 23.55 +/- 0.24 0.002% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 26.37 +/- 1.46 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 31.01 +/- 0.40 0.000% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.64, residual support = 24.5: HN ALA 57 - HD2 PRO 58 2.91 +/- 0.05 99.915% * 98.6009% (0.54 5.64 24.52) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 9.99 +/- 1.37 0.075% * 0.3995% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 15.12 +/- 0.12 0.005% * 0.5961% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 17.11 +/- 2.01 0.003% * 0.1717% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 20.60 +/- 0.35 0.001% * 0.2318% (0.36 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 135.0: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 98.179% * 97.7769% (0.72 6.52 135.00) = 99.999% kept HA THR 46 - HD3 PRO 58 12.31 +/- 0.37 0.114% * 0.3786% (0.91 0.02 0.02) = 0.000% HA GLN 17 - HD3 PRO 58 13.99 +/- 0.32 0.052% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 9.18 +/- 0.33 0.663% * 0.0139% (0.03 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.59 +/- 0.24 0.507% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 16.14 +/- 0.32 0.022% * 0.1472% (0.36 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 11.30 +/- 0.70 0.217% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.49 +/- 0.30 0.007% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 21.38 +/- 0.23 0.004% * 0.2379% (0.57 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 14.15 +/- 1.24 0.057% * 0.0139% (0.03 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.47 +/- 0.64 0.113% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 25.44 +/- 1.29 0.002% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 15.56 +/- 0.69 0.029% * 0.0160% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 15.29 +/- 0.24 0.031% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 29.10 +/- 0.40 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.75 +/- 0.47 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.88, residual support = 24.5: HN ALA 57 - HD3 PRO 58 1.86 +/- 0.05 99.982% * 97.8677% (0.54 3.88 24.52) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 8.56 +/- 1.36 0.014% * 0.5770% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 13.50 +/- 0.12 0.001% * 0.8608% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 17.36 +/- 1.90 0.000% * 0.2480% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 19.32 +/- 0.33 0.000% * 0.3348% (0.36 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 11.82 +/- 0.74 0.002% * 0.0148% (0.02 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 14.85 +/- 0.56 0.000% * 0.0381% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 12.55 +/- 0.85 0.001% * 0.0110% (0.01 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 17.14 +/- 0.21 0.000% * 0.0224% (0.02 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 18.68 +/- 1.47 0.000% * 0.0255% (0.03 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 24.5: QB ALA 57 - HD3 PRO 58 3.05 +/- 0.06 99.620% * 96.7335% (0.87 3.30 24.52) = 100.000% kept QD LYS+ 65 - HD3 PRO 58 11.43 +/- 0.44 0.037% * 0.3093% (0.46 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 PRO 58 13.31 +/- 0.65 0.015% * 0.6298% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.95 +/- 0.26 0.011% * 0.5698% (0.85 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 8.43 +/- 0.59 0.240% * 0.0137% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 15.46 +/- 0.31 0.006% * 0.3343% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 17.83 +/- 0.48 0.003% * 0.4110% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 13.07 +/- 1.12 0.021% * 0.0148% (0.02 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 13.30 +/- 1.26 0.017% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 22.66 +/- 1.03 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 13.49 +/- 0.66 0.014% * 0.0182% (0.03 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 22.98 +/- 0.71 0.001% * 0.2612% (0.39 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.65 +/- 0.15 0.006% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 18.19 +/- 0.58 0.002% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 16.04 +/- 0.77 0.005% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 27.45 +/- 0.31 0.000% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.74 +/- 0.56 0.000% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 25.01 +/- 0.68 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.05, residual support = 24.5: T QB ALA 57 - HD2 PRO 58 1.91 +/- 0.03 99.996% * 97.9495% (0.87 5.05 24.52) = 100.000% kept T QD LYS+ 65 - HD2 PRO 58 11.34 +/- 0.44 0.002% * 0.2044% (0.46 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 PRO 58 13.58 +/- 0.69 0.001% * 0.4161% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 15.21 +/- 0.32 0.000% * 0.3765% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 17.11 +/- 0.29 0.000% * 0.2209% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 19.21 +/- 0.48 0.000% * 0.2716% (0.61 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 23.10 +/- 1.05 0.000% * 0.2716% (0.61 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 23.52 +/- 0.80 0.000% * 0.1726% (0.39 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 28.44 +/- 0.33 0.000% * 0.1167% (0.26 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 135.0: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.995% * 99.2544% (0.89 7.73 135.00) = 100.000% kept HB2 CYSS 53 - HD3 PRO 58 9.30 +/- 0.46 0.005% * 0.0926% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 24.76 +/- 0.39 0.000% * 0.2660% (0.93 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 27.35 +/- 0.27 0.000% * 0.2690% (0.94 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 17.18 +/- 0.76 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.56 +/- 0.16 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 15.52 +/- 0.67 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 27.25 +/- 0.26 0.000% * 0.0755% (0.26 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 26.33 +/- 0.63 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% HB2 CYSS 53 - HD2 PRO 68 22.99 +/- 0.28 0.000% * 0.0041% (0.01 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 135.0: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.991% * 99.5819% (0.95 7.73 135.00) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.27 +/- 0.21 0.009% * 0.1155% (0.42 0.02 1.15) = 0.000% HA VAL 75 - HD2 PRO 58 18.19 +/- 0.44 0.000% * 0.2310% (0.85 0.02 0.02) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.56 +/- 0.16 0.000% * 0.0716% (0.26 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.64, residual support = 37.9: HN PHE 59 - HD2 PRO 58 3.69 +/- 0.02 99.333% * 99.0686% (0.69 6.64 37.87) = 99.999% kept QE PHE 59 - HD2 PRO 58 8.54 +/- 0.15 0.652% * 0.1401% (0.32 0.02 37.87) = 0.001% HN HIS 122 - HD2 PRO 58 16.24 +/- 0.19 0.014% * 0.4027% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 24.20 +/- 0.46 0.001% * 0.3886% (0.89 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 3.0, residual support = 17.8: T QG1 ILE 56 - HB3 PHE 59 2.07 +/- 0.14 100.000% * 97.9799% (0.53 3.00 17.78) = 100.000% kept HB ILE 89 - HB3 PHE 59 17.75 +/- 0.27 0.000% * 1.2170% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 19.28 +/- 0.63 0.000% * 0.8032% (0.65 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 0.0197, residual support = 1.23: QE LYS+ 112 - HB3 PHE 59 5.31 +/- 1.09 62.624% * 18.8072% (0.80 0.02 0.02) = 75.092% kept HB3 ASP- 62 - HB3 PHE 59 5.97 +/- 0.28 34.619% * 10.5301% (0.45 0.02 5.23) = 23.242% kept HB VAL 107 - HB3 PHE 59 9.30 +/- 0.26 2.576% * 8.8151% (0.38 0.02 0.02) = 1.448% HB3 PHE 45 - HB3 PHE 59 14.57 +/- 0.34 0.170% * 18.8072% (0.80 0.02 0.02) = 0.204% HB3 ASP- 86 - HB3 PHE 59 25.06 +/- 0.47 0.006% * 20.3736% (0.87 0.02 0.02) = 0.008% HG2 GLU- 29 - HB3 PHE 59 27.40 +/- 0.89 0.004% * 22.6669% (0.97 0.02 0.02) = 0.006% Distance limit 4.29 A violated in 14 structures by 0.65 A, eliminated. Peak unassigned. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 17.8: T QG1 ILE 56 - HB2 PHE 59 3.40 +/- 0.14 99.978% * 92.5043% (0.18 2.49 17.78) = 100.000% kept HB VAL 43 - HB2 PHE 59 15.67 +/- 0.31 0.011% * 1.4488% (0.34 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 18.95 +/- 0.26 0.003% * 2.7477% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 19.04 +/- 0.45 0.003% * 1.0591% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 19.23 +/- 0.52 0.003% * 1.0591% (0.25 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 22.69 +/- 0.72 0.001% * 1.1810% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 56.2: O HN PHE 59 - HB3 PHE 59 1.98 +/- 0.04 99.997% * 97.7226% (0.31 4.98 56.19) = 100.000% kept HN HIS 122 - HB3 PHE 59 11.49 +/- 0.18 0.003% * 1.1033% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 20.82 +/- 0.43 0.000% * 1.1741% (0.92 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 56.2: O HN PHE 59 - HB2 PHE 59 2.80 +/- 0.07 94.340% * 98.9852% (1.00 4.37 56.19) = 99.978% kept QE PHE 59 - HB2 PHE 59 4.49 +/- 0.01 5.572% * 0.3624% (0.80 0.02 56.19) = 0.022% HN HIS 122 - HB2 PHE 59 10.32 +/- 0.15 0.038% * 0.2745% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 9.87 +/- 0.22 0.050% * 0.1397% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 21.51 +/- 0.41 0.000% * 0.2381% (0.53 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 5.23: HB2 ASP- 62 - HA PHE 59 3.14 +/- 0.31 99.941% * 99.1175% (0.99 1.50 5.23) = 100.000% kept HB2 PRO 52 - HA PHE 59 13.68 +/- 0.28 0.017% * 0.6490% (0.49 0.02 0.02) = 0.000% T QB ASP- 113 - HA PHE 59 11.70 +/- 0.22 0.042% * 0.2335% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 1.98, residual support = 5.23: HB3 ASP- 62 - HA PHE 59 3.21 +/- 0.30 99.739% * 90.0982% (0.18 1.98 5.23) = 99.995% kept HG3 GLN 116 - HA PHE 59 8.95 +/- 0.41 0.254% * 1.7688% (0.34 0.02 0.02) = 0.005% HG3 MET 96 - HA PHE 59 16.92 +/- 0.41 0.005% * 2.7282% (0.53 0.02 0.02) = 0.000% T HB3 TRP 87 - HA PHE 59 21.16 +/- 0.28 0.001% * 1.4418% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 28.55 +/- 1.81 0.000% * 3.9630% (0.76 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 56.2: O HN PHE 59 - HA PHE 59 2.78 +/- 0.01 96.982% * 99.0878% (1.00 4.87 56.19) = 99.990% kept QE PHE 59 - HA PHE 59 5.04 +/- 0.08 2.775% * 0.3258% (0.80 0.02 56.19) = 0.009% HN LYS+ 66 - HA PHE 59 7.83 +/- 0.22 0.199% * 0.1256% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 10.07 +/- 0.22 0.044% * 0.2468% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 21.74 +/- 0.43 0.000% * 0.2141% (0.53 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.01, residual support = 16.8: HN PHE 60 - HB3 PHE 59 2.73 +/- 0.13 99.487% * 98.7564% (0.61 4.01 16.81) = 99.999% kept HN GLN 116 - HB3 PHE 59 6.85 +/- 0.21 0.422% * 0.1423% (0.18 0.02 0.02) = 0.001% HN THR 118 - HB3 PHE 59 8.82 +/- 0.19 0.090% * 0.3049% (0.38 0.02 6.11) = 0.000% HN GLU- 15 - HB3 PHE 59 20.24 +/- 0.59 0.001% * 0.7964% (0.98 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 70.1: QD PHE 60 - HA PHE 60 2.75 +/- 0.25 88.846% * 99.1035% (1.00 3.94 70.07) = 99.983% kept QE PHE 59 - HA PHE 60 3.97 +/- 0.20 10.812% * 0.1259% (0.25 0.02 16.81) = 0.015% HN LYS+ 66 - HA PHE 60 7.02 +/- 0.12 0.342% * 0.3665% (0.73 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 21.52 +/- 0.21 0.000% * 0.4041% (0.80 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.64, residual support = 70.1: O HN PHE 60 - HA PHE 60 2.81 +/- 0.02 99.887% * 98.9236% (0.61 4.64 70.07) = 100.000% kept HN THR 118 - HA PHE 60 9.92 +/- 0.30 0.052% * 0.2639% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 9.76 +/- 0.23 0.057% * 0.1232% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.93 +/- 0.60 0.003% * 0.6893% (0.98 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 5.04, residual support = 41.6: O HN ALA 61 - HA PHE 60 3.63 +/- 0.01 99.958% * 98.3617% (0.84 5.04 41.57) = 100.000% kept HN ALA 91 - HA PHE 60 16.22 +/- 0.25 0.013% * 0.4194% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 16.76 +/- 0.31 0.010% * 0.2460% (0.53 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 19.26 +/- 0.43 0.005% * 0.4635% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 18.01 +/- 0.36 0.007% * 0.2097% (0.45 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 18.72 +/- 0.25 0.005% * 0.2276% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 22.37 +/- 0.21 0.002% * 0.0722% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2732 (4.29, 3.40, 40.02 ppm): 12 chemical-shift based assignments, quality = 0.154, support = 0.748, residual support = 0.746: HA ALA 57 - HB2 PHE 60 3.56 +/- 0.52 98.409% * 42.7977% (0.15 0.75 0.75) = 99.727% kept HA ASP- 44 - HB2 PHE 60 7.86 +/- 0.51 1.510% * 7.3803% (1.00 0.02 0.63) = 0.264% HB THR 77 - HB2 PHE 60 15.75 +/- 0.52 0.018% * 7.2502% (0.98 0.02 0.02) = 0.003% HA ILE 103 - HB2 PHE 60 17.37 +/- 0.69 0.011% * 6.8280% (0.92 0.02 0.02) = 0.002% HA1 GLY 51 - HB2 PHE 60 14.84 +/- 0.58 0.022% * 2.7761% (0.38 0.02 0.02) = 0.001% HA GLU- 14 - HB2 PHE 60 17.87 +/- 1.37 0.011% * 3.0409% (0.41 0.02 0.02) = 0.001% HA SER 85 - HB2 PHE 60 20.37 +/- 0.54 0.004% * 7.2502% (0.98 0.02 0.02) = 0.001% HA THR 39 - HB2 PHE 60 19.25 +/- 0.62 0.006% * 3.6004% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HB2 PHE 60 19.79 +/- 0.31 0.005% * 4.1877% (0.57 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 25.87 +/- 2.92 0.001% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 23.48 +/- 2.02 0.002% * 3.8916% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HB2 PHE 60 22.69 +/- 0.53 0.002% * 3.6004% (0.49 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 70.1: O QD PHE 60 - HB2 PHE 60 2.44 +/- 0.17 99.923% * 98.8201% (0.76 3.76 70.07) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 8.88 +/- 0.49 0.055% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 10.29 +/- 0.94 0.018% * 0.1360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 14.71 +/- 0.62 0.003% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 20.32 +/- 0.33 0.000% * 0.6813% (0.99 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.86, residual support = 41.6: HN ALA 61 - HB2 PHE 60 2.86 +/- 0.25 99.987% * 95.7076% (0.38 4.86 41.57) = 100.000% kept HN ALA 91 - HB2 PHE 60 15.81 +/- 0.69 0.005% * 0.4705% (0.45 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 PHE 60 17.92 +/- 0.54 0.002% * 0.9411% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 18.72 +/- 0.75 0.001% * 0.8402% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 20.26 +/- 0.71 0.001% * 0.9687% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 17.36 +/- 0.61 0.003% * 0.1619% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 21.27 +/- 0.74 0.001% * 0.3579% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 23.43 +/- 0.73 0.000% * 0.5521% (0.53 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.5, residual support = 70.1: O HN PHE 60 - HB2 PHE 60 2.49 +/- 0.64 99.961% * 98.8914% (0.61 4.50 70.07) = 100.000% kept HN THR 118 - HB2 PHE 60 11.88 +/- 0.77 0.014% * 0.2718% (0.38 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 16.34 +/- 1.37 0.005% * 0.7100% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.01 +/- 0.82 0.020% * 0.1268% (0.18 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 3.11, residual support = 11.6: T QD1 LEU 63 - HA PHE 60 2.60 +/- 0.43 77.754% * 72.0384% (1.00 3.21 11.64) = 90.741% kept QD2 LEU 63 - HA PHE 60 3.96 +/- 0.89 21.602% * 26.4470% (0.57 2.08 11.64) = 9.255% kept QD2 LEU 115 - HA PHE 60 5.81 +/- 0.21 0.625% * 0.3746% (0.84 0.02 0.02) = 0.004% T QD1 LEU 73 - HA PHE 60 11.72 +/- 0.77 0.009% * 0.4485% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA PHE 60 12.23 +/- 0.67 0.007% * 0.2539% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 15.28 +/- 0.57 0.002% * 0.3591% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 17.01 +/- 0.93 0.001% * 0.0785% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.6: T HB2 LEU 63 - HA PHE 60 2.27 +/- 0.34 99.565% * 89.3097% (0.92 1.50 11.64) = 99.994% kept HB3 ASP- 44 - HA PHE 60 6.33 +/- 0.26 0.375% * 1.2644% (0.98 0.02 0.63) = 0.005% HB3 PRO 93 - HA PHE 60 9.52 +/- 0.23 0.033% * 1.1190% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 13.71 +/- 0.59 0.003% * 1.2449% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 14.66 +/- 0.14 0.002% * 1.1569% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 13.87 +/- 0.44 0.003% * 0.7824% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 15.03 +/- 0.45 0.002% * 1.2871% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 11.98 +/- 0.26 0.007% * 0.2872% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 14.11 +/- 0.58 0.003% * 0.3981% (0.31 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 13.08 +/- 0.35 0.005% * 0.1990% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 18.12 +/- 0.31 0.001% * 1.0775% (0.84 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 19.84 +/- 0.36 0.000% * 0.8861% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 17.62 +/- 0.36 0.001% * 0.4400% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 22.95 +/- 0.23 0.000% * 0.3217% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 21.72 +/- 1.03 0.000% * 0.2259% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.406, support = 0.0191, residual support = 0.0191: T QG2 VAL 18 - HA ALA 61 6.01 +/- 0.35 82.537% * 7.8238% (0.34 0.02 0.02) = 72.490% kept QD1 ILE 56 - HA ALA 61 8.51 +/- 0.29 10.464% * 13.9117% (0.61 0.02 0.02) = 16.341% kept QD2 LEU 73 - HA ALA 61 10.42 +/- 0.43 3.057% * 19.8957% (0.87 0.02 0.02) = 6.829% kept QG1 VAL 43 - HA ALA 61 12.36 +/- 0.55 1.109% * 12.9856% (0.57 0.02 0.02) = 1.617% QG2 THR 46 - HA ALA 61 11.11 +/- 0.63 2.187% * 5.7193% (0.25 0.02 0.02) = 1.404% T QG1 VAL 41 - HA ALA 61 13.93 +/- 0.63 0.551% * 17.5287% (0.76 0.02 0.02) = 1.085% HG LEU 31 - HA ALA 61 18.64 +/- 0.66 0.095% * 22.1353% (0.97 0.02 0.02) = 0.235% Distance limit 3.24 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.51, residual support = 7.13: T QB ALA 64 - HA ALA 61 3.10 +/- 0.30 99.790% * 97.8476% (0.34 2.51 7.13) = 99.997% kept QD1 LEU 115 - HA ALA 61 9.07 +/- 0.55 0.194% * 1.2944% (0.57 0.02 0.02) = 0.003% T QG1 VAL 75 - HA ALA 61 13.88 +/- 0.94 0.016% * 0.8580% (0.38 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.13: HN ALA 64 - HA ALA 61 3.64 +/- 0.16 100.000% *100.0000% (0.84 0.75 7.13) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2742 (7.74, 3.74, 54.57 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.74, residual support = 17.9: O HN ALA 61 - HA ALA 61 2.76 +/- 0.03 99.995% * 92.6280% (0.38 2.74 17.86) = 100.000% kept HN THR 39 - HA ALA 61 19.38 +/- 0.42 0.001% * 1.6637% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 19.18 +/- 0.51 0.001% * 1.4431% (0.80 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 20.26 +/- 0.71 0.001% * 1.6163% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.81 +/- 0.61 0.001% * 0.8080% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 22.79 +/- 0.40 0.000% * 0.9482% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 22.32 +/- 0.81 0.000% * 0.6148% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 19.89 +/- 0.60 0.001% * 0.2781% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.72, residual support = 70.1: O QD PHE 60 - HB3 PHE 60 2.46 +/- 0.17 97.094% * 98.3263% (0.73 3.72 70.07) = 99.989% kept QE PHE 59 - HB3 PHE 60 5.24 +/- 0.71 1.483% * 0.4711% (0.65 0.02 16.81) = 0.007% HN PHE 59 - HB3 PHE 60 5.12 +/- 0.70 1.368% * 0.2025% (0.28 0.02 16.81) = 0.003% HN LYS+ 66 - HB3 PHE 60 8.82 +/- 0.40 0.055% * 0.7267% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 20.30 +/- 0.47 0.000% * 0.2733% (0.38 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.64, residual support = 70.1: O HN PHE 60 - HB3 PHE 60 2.57 +/- 0.62 99.997% * 98.2126% (0.20 4.64 70.07) = 100.000% kept HN GLU- 15 - HB3 PHE 60 16.22 +/- 0.78 0.003% * 1.7874% (0.84 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.846, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 17.88 +/- 0.82 35.279% * 23.9067% (0.95 0.02 0.02) = 44.113% kept HN THR 39 - HB3 PHE 60 20.14 +/- 0.75 17.165% * 23.3294% (0.92 0.02 0.02) = 20.945% kept HN LYS+ 102 - HB3 PHE 60 21.19 +/- 1.17 12.851% * 20.2366% (0.80 0.02 0.02) = 13.602% kept HN TRP 27 - HB3 PHE 60 18.63 +/- 0.66 27.587% * 8.6206% (0.34 0.02 0.02) = 12.439% kept HN GLU- 36 - HB3 PHE 60 23.31 +/- 0.77 7.119% * 23.9067% (0.95 0.02 0.02) = 8.902% kept Distance limit 3.98 A violated in 20 structures by 11.03 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 4.75: HA LYS+ 81 - QB ALA 84 2.19 +/- 0.06 99.987% * 85.9051% (0.33 2.00 4.75) = 100.000% kept T HA ASN 28 - QB ALA 84 11.06 +/- 0.26 0.006% * 2.3248% (0.89 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.40 +/- 0.25 0.001% * 2.1845% (0.84 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 15.52 +/- 0.30 0.001% * 2.2586% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 16.25 +/- 1.91 0.001% * 1.4258% (0.55 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 84 16.69 +/- 0.26 0.001% * 1.9246% (0.74 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 12.80 +/- 0.20 0.003% * 0.3886% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 16.58 +/- 0.39 0.001% * 1.0354% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 19.94 +/- 0.29 0.000% * 0.6280% (0.24 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 26.05 +/- 0.67 0.000% * 1.9246% (0.74 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.14, support = 0.0188, residual support = 3.61: HB THR 77 - QB ALA 84 3.07 +/- 0.18 76.428% * 3.3557% (0.15 0.02 0.02) = 73.134% kept HA SER 85 - QB ALA 84 3.80 +/- 0.03 21.679% * 3.3557% (0.15 0.02 17.33) = 20.745% kept HA ASP- 86 - QB ALA 84 6.58 +/- 0.02 0.808% * 18.8652% (0.84 0.02 0.02) = 4.347% HA TRP 87 - QB ALA 84 6.52 +/- 0.06 0.856% * 6.0469% (0.27 0.02 0.02) = 1.475% T HA ASP- 44 - QB ALA 84 8.17 +/- 0.14 0.224% * 4.3040% (0.19 0.02 0.02) = 0.275% HA LEU 104 - QB ALA 84 16.76 +/- 0.25 0.003% * 20.9887% (0.93 0.02 0.02) = 0.018% HA GLU- 14 - QB ALA 84 21.10 +/- 0.69 0.001% * 20.0763% (0.89 0.02 0.02) = 0.004% HA ALA 12 - QB ALA 84 25.43 +/- 1.53 0.000% * 18.1658% (0.81 0.02 0.02) = 0.001% HA MET 11 - QB ALA 84 27.31 +/- 1.79 0.000% * 4.8419% (0.21 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 3.92, residual support = 17.2: O HN ALA 84 - QB ALA 84 2.01 +/- 0.06 99.973% * 94.3902% (0.30 3.92 17.16) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.80 +/- 0.15 0.014% * 1.1333% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 11.86 +/- 0.66 0.003% * 1.3997% (0.87 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 9.90 +/- 0.51 0.007% * 0.2733% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.23 +/- 0.14 0.001% * 1.0721% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 12.70 +/- 0.31 0.002% * 0.4817% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 17.02 +/- 0.27 0.000% * 1.2497% (0.77 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.27, residual support = 17.3: HN SER 85 - QB ALA 84 2.78 +/- 0.05 95.715% * 98.5879% (0.77 3.27 17.33) = 99.989% kept HN LEU 80 - QB ALA 84 4.68 +/- 0.17 4.257% * 0.2326% (0.30 0.02 0.02) = 0.010% HN GLN 32 - QB ALA 84 13.90 +/- 0.31 0.006% * 0.7535% (0.97 0.02 0.02) = 0.000% HN CYSS 53 - QB ALA 84 11.55 +/- 0.16 0.019% * 0.1163% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 15.22 +/- 0.26 0.004% * 0.3098% (0.40 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2751 (7.46, 1.48, 18.41 ppm): 3 chemical-shift based assignments, quality = 0.91, support = 0.0194, residual support = 26.5: HN LEU 123 - QB ALA 120 4.04 +/- 0.10 95.315% * 42.6516% (0.94 0.02 27.33) = 97.080% kept HN ALA 124 - QB ALA 120 6.69 +/- 0.13 4.679% * 26.1005% (0.57 0.02 0.02) = 2.917% HE21 GLN 17 - QB ALA 120 20.95 +/- 0.92 0.005% * 31.2479% (0.69 0.02 0.02) = 0.004% Distance limit 3.08 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 1.52, residual support = 5.07: T HA SER 117 - QB ALA 120 3.22 +/- 0.04 99.970% * 93.3233% (0.54 1.52 5.07) = 100.000% kept HA ALA 57 - QB ALA 120 15.11 +/- 0.19 0.009% * 2.0483% (0.89 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 14.09 +/- 0.51 0.015% * 0.3792% (0.17 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 17.45 +/- 0.60 0.004% * 1.2259% (0.54 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 22.04 +/- 0.26 0.001% * 1.4873% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 27.48 +/- 0.30 0.000% * 1.0540% (0.46 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 26.21 +/- 0.44 0.000% * 0.4821% (0.21 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 3.99, residual support = 17.9: O HN ALA 61 - QB ALA 61 2.05 +/- 0.08 99.963% * 96.8381% (0.97 3.99 17.86) = 100.000% kept HN ALA 91 - QB ALA 110 8.78 +/- 0.22 0.017% * 0.3691% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 8.82 +/- 0.29 0.017% * 0.3594% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 14.44 +/- 0.27 0.001% * 0.2704% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 17.25 +/- 0.55 0.000% * 0.4988% (0.99 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 17.57 +/- 0.49 0.000% * 0.4513% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 18.17 +/- 0.51 0.000% * 0.3654% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 14.91 +/- 0.30 0.001% * 0.1035% (0.21 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 18.31 +/- 0.47 0.000% * 0.3340% (0.66 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 18.17 +/- 0.34 0.000% * 0.1553% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 18.42 +/- 0.62 0.000% * 0.1399% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 21.77 +/- 0.33 0.000% * 0.1149% (0.23 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.12, residual support = 9.55: O HN ALA 110 - QB ALA 110 2.09 +/- 0.14 99.947% * 97.0555% (0.87 2.12 9.55) = 100.000% kept HN PHE 45 - QB ALA 110 8.14 +/- 0.31 0.033% * 0.6831% (0.65 0.02 0.02) = 0.000% HN PHE 45 - QB ALA 61 11.56 +/- 0.65 0.004% * 0.5055% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 10.63 +/- 0.31 0.006% * 0.2936% (0.28 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.32 +/- 0.45 0.003% * 0.6778% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 10.76 +/- 0.60 0.006% * 0.2173% (0.21 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 20.55 +/- 0.54 0.000% * 0.3259% (0.31 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 20.62 +/- 0.51 0.000% * 0.2412% (0.23 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 2.79, residual support = 8.24: HN ASP- 62 - QB ALA 61 2.78 +/- 0.09 82.829% * 96.2308% (1.00 2.79 8.25) = 99.944% kept HN PHE 55 - QB ALA 110 3.74 +/- 0.20 14.597% * 0.2295% (0.33 0.02 0.47) = 0.042% HN ARG+ 54 - QB ALA 110 5.01 +/- 0.19 2.481% * 0.4440% (0.64 0.02 0.02) = 0.014% HN ASP- 62 - QB ALA 110 10.27 +/- 0.26 0.033% * 0.5108% (0.74 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 61 10.77 +/- 0.38 0.025% * 0.6001% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 10.45 +/- 0.35 0.030% * 0.3101% (0.45 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 17.57 +/- 0.44 0.001% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.17 +/- 0.32 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 20.34 +/- 0.35 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 23.51 +/- 0.31 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2756 (4.32, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.824, support = 0.0186, residual support = 0.0186: HA LEU 104 - HB2 ASP- 62 17.99 +/- 0.70 42.898% * 28.1529% (1.00 0.02 0.02) = 51.841% kept HA GLU- 14 - HB2 ASP- 62 18.48 +/- 0.43 36.365% * 21.5631% (0.76 0.02 0.02) = 33.659% kept HA ALA 12 - HB2 ASP- 62 23.35 +/- 1.57 9.750% * 18.2527% (0.65 0.02 0.02) = 7.639% kept HA TRP 87 - HB2 ASP- 62 23.83 +/- 0.46 7.891% * 12.6499% (0.45 0.02 0.02) = 4.285% HA ASP- 86 - HB2 ASP- 62 27.84 +/- 0.42 3.096% * 19.3814% (0.69 0.02 0.02) = 2.576% Distance limit 3.84 A violated in 20 structures by 12.05 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 0.0186, residual support = 0.0186: HA LEU 104 - HB3 ASP- 62 18.71 +/- 1.02 38.494% * 28.1529% (0.98 0.02 0.02) = 47.146% kept HA GLU- 14 - HB3 ASP- 62 18.52 +/- 0.47 40.031% * 21.5631% (0.75 0.02 0.02) = 37.553% kept HA ALA 12 - HB3 ASP- 62 23.48 +/- 1.66 10.502% * 18.2527% (0.63 0.02 0.02) = 8.339% kept HA TRP 87 - HB3 ASP- 62 24.30 +/- 0.56 7.820% * 12.6499% (0.44 0.02 0.02) = 4.304% T HA ASP- 86 - HB3 ASP- 62 28.26 +/- 0.51 3.154% * 19.3814% (0.67 0.02 0.02) = 2.659% Distance limit 3.55 A violated in 20 structures by 12.63 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.75, residual support = 3.23: HN LYS+ 65 - HA ASP- 62 3.36 +/- 0.13 100.000% *100.0000% (0.15 0.75 3.23) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.82 +/- 0.01 99.994% * 98.6051% (1.00 3.84 41.01) = 100.000% kept HN ARG+ 54 - HA ASP- 62 16.74 +/- 0.27 0.002% * 0.4470% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 15.80 +/- 0.21 0.003% * 0.2310% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 21.74 +/- 0.47 0.000% * 0.5051% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 23.06 +/- 0.34 0.000% * 0.2118% (0.41 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 41.8: HN LEU 63 - HB2 ASP- 62 2.97 +/- 0.39 99.950% * 98.6885% (0.97 5.14 41.76) = 100.000% kept HN ILE 56 - HB2 ASP- 62 11.94 +/- 0.36 0.034% * 0.3567% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.44 +/- 0.49 0.015% * 0.2092% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 22.57 +/- 0.68 0.001% * 0.1936% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 24.22 +/- 0.41 0.000% * 0.2092% (0.53 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 28.53 +/- 0.72 0.000% * 0.2732% (0.69 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 28.96 +/- 0.65 0.000% * 0.0696% (0.18 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2761 (7.87, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB2 ASP- 62 2.62 +/- 0.32 99.997% * 98.1823% (0.69 3.84 41.01) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 15.69 +/- 0.49 0.002% * 0.7192% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 23.74 +/- 0.50 0.000% * 0.6465% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 22.40 +/- 0.40 0.000% * 0.4520% (0.61 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.14, residual support = 41.8: HN LEU 63 - HB3 ASP- 62 3.37 +/- 0.32 99.907% * 98.6885% (0.95 5.14 41.76) = 100.000% kept HN ILE 56 - HB3 ASP- 62 11.79 +/- 0.42 0.066% * 0.3567% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 13.68 +/- 0.43 0.024% * 0.2092% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 23.05 +/- 0.71 0.001% * 0.1936% (0.48 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 24.50 +/- 0.44 0.001% * 0.2092% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 28.86 +/- 0.74 0.000% * 0.2732% (0.67 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 29.36 +/- 0.85 0.000% * 0.0696% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2763 (7.86, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB3 ASP- 62 2.41 +/- 0.36 99.995% * 98.6051% (0.98 3.84 41.01) = 100.000% kept HN ARG+ 54 - HB3 ASP- 62 15.48 +/- 0.46 0.002% * 0.4470% (0.85 0.02 0.02) = 0.000% HN PHE 55 - HB3 ASP- 62 14.19 +/- 0.45 0.003% * 0.2310% (0.44 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 22.78 +/- 0.56 0.000% * 0.5051% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 24.27 +/- 0.74 0.000% * 0.2118% (0.40 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.95, residual support = 5.63: QB LYS+ 66 - HA LEU 63 2.52 +/- 0.20 98.633% * 94.5814% (1.00 1.95 5.63) = 99.992% kept QB LYS+ 65 - HA LEU 63 5.26 +/- 0.14 1.317% * 0.5488% (0.57 0.02 1.25) = 0.008% HG LEU 123 - HA LEU 63 9.85 +/- 0.69 0.031% * 0.5488% (0.57 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 13.36 +/- 0.29 0.005% * 0.8694% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.97 +/- 0.36 0.004% * 0.9170% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HA LEU 63 12.98 +/- 0.28 0.006% * 0.5100% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 16.18 +/- 0.94 0.002% * 0.8097% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 17.15 +/- 0.54 0.001% * 0.6659% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 18.94 +/- 0.31 0.001% * 0.5488% (0.57 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.6, residual support = 5.62: HN LYS+ 66 - HA LEU 63 3.33 +/- 0.14 92.392% * 95.3717% (0.53 1.60 5.63) = 99.929% kept QD PHE 60 - HA LEU 63 6.32 +/- 0.25 2.092% * 2.1827% (0.97 0.02 11.64) = 0.052% QE PHE 59 - HA LEU 63 5.42 +/- 0.34 5.515% * 0.3061% (0.14 0.02 0.48) = 0.019% HN LYS+ 81 - HA LEU 63 25.29 +/- 0.36 0.001% * 2.1395% (0.95 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 236.7: O HN LEU 63 - HA LEU 63 2.80 +/- 0.03 99.984% * 99.0656% (1.00 7.54 236.73) = 100.000% kept HN ILE 56 - HA LEU 63 13.86 +/- 0.26 0.007% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 13.73 +/- 0.52 0.007% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 19.35 +/- 0.60 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.33 +/- 0.35 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 25.64 +/- 0.68 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 25.49 +/- 0.62 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 11.6: T HA PHE 60 - HB2 LEU 63 2.27 +/- 0.34 99.849% * 86.6046% (0.49 1.50 11.64) = 99.998% kept HA LYS+ 65 - HB2 LEU 63 7.67 +/- 0.19 0.092% * 0.4155% (0.18 0.02 1.25) = 0.000% QB SER 117 - HB2 LEU 63 11.55 +/- 0.58 0.015% * 2.3253% (0.98 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.99 +/- 0.49 0.011% * 2.1899% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HB2 LEU 63 11.48 +/- 0.73 0.018% * 1.2481% (0.53 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.23 +/- 0.34 0.004% * 2.0578% (0.87 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.30 +/- 0.24 0.010% * 0.5282% (0.22 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 18.56 +/- 0.26 0.001% * 2.2894% (0.97 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 19.17 +/- 0.44 0.000% * 1.8130% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 21.15 +/- 0.44 0.000% * 0.5282% (0.22 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.84, residual support = 54.1: HN ALA 64 - HB2 LEU 63 2.81 +/- 0.25 100.000% *100.0000% (0.57 6.84 54.14) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.53, residual support = 18.7: QE PHE 72 - HB2 LEU 63 2.91 +/- 0.62 99.991% * 99.3183% (0.99 2.53 18.72) = 100.000% kept HN ALA 47 - HB2 LEU 63 15.21 +/- 0.42 0.008% * 0.3556% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 23.80 +/- 0.88 0.001% * 0.3261% (0.41 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 8.16, residual support = 236.7: O HN LEU 63 - HB2 LEU 63 2.12 +/- 0.09 99.991% * 99.1361% (1.00 8.16 236.73) = 100.000% kept HN ILE 56 - HB2 LEU 63 11.42 +/- 0.39 0.004% * 0.2414% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 11.56 +/- 0.49 0.004% * 0.1768% (0.73 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.93 +/- 0.55 0.000% * 0.1768% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 17.88 +/- 0.74 0.000% * 0.0752% (0.31 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 24.10 +/- 0.79 0.000% * 0.1185% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 24.86 +/- 0.81 0.000% * 0.0752% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2771 (7.84, 1.34, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.55, residual support = 41.8: HN ASP- 62 - HB2 LEU 63 4.29 +/- 0.07 99.832% * 98.5520% (0.76 4.55 41.76) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.97 +/- 0.31 0.084% * 0.5084% (0.90 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 63 14.93 +/- 0.29 0.057% * 0.2331% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 18.03 +/- 0.67 0.019% * 0.4735% (0.84 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 20.72 +/- 0.42 0.008% * 0.2331% (0.41 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.83, residual support = 54.1: HN ALA 64 - HB3 LEU 63 3.34 +/- 0.50 100.000% *100.0000% (0.57 6.83 54.14) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.18, residual support = 18.7: T HZ PHE 72 - HB3 LEU 63 2.88 +/- 0.74 99.995% * 99.8881% (0.87 3.18 18.72) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 16.26 +/- 0.92 0.005% * 0.1119% (0.15 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.61, residual support = 236.7: O HN LEU 63 - HB3 LEU 63 3.39 +/- 0.11 99.909% * 99.0745% (1.00 7.61 236.73) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.86 +/- 0.44 0.034% * 0.2586% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 12.26 +/- 0.57 0.046% * 0.1894% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 17.14 +/- 0.97 0.007% * 0.0805% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 19.94 +/- 0.76 0.003% * 0.1894% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 23.61 +/- 0.97 0.001% * 0.1270% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 23.98 +/- 1.09 0.001% * 0.0805% (0.31 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2775 (7.60, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 7.61, residual support = 236.7: HN LEU 63 - HG LEU 63 3.22 +/- 0.54 96.340% * 98.9495% (0.76 7.61 236.73) = 99.997% kept QE PHE 60 - HG LEU 63 6.39 +/- 0.65 3.557% * 0.0673% (0.20 0.02 11.64) = 0.003% HN ILE 56 - HG LEU 63 12.11 +/- 0.93 0.038% * 0.2201% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 11.48 +/- 0.87 0.057% * 0.0946% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 18.32 +/- 0.93 0.005% * 0.2600% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 25.03 +/- 1.52 0.001% * 0.3140% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 20.77 +/- 0.66 0.002% * 0.0946% (0.28 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 1 structures by 0.01 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.21, residual support = 11.6: T HA PHE 60 - QD1 LEU 63 2.60 +/- 0.43 98.751% * 57.2190% (0.14 3.21 11.64) = 99.968% kept HA LYS+ 121 - QD1 LEU 63 8.54 +/- 0.63 0.163% * 2.4296% (0.92 0.02 0.02) = 0.007% HA ALA 120 - QD1 LEU 63 8.72 +/- 0.54 0.132% * 2.4898% (0.95 0.02 0.02) = 0.006% QB SER 117 - QD1 LEU 63 7.93 +/- 0.38 0.191% * 1.5964% (0.61 0.02 0.02) = 0.005% HA LYS+ 121 - QD1 LEU 104 7.68 +/- 0.76 0.388% * 0.5947% (0.23 0.02 0.02) = 0.004% HA LYS+ 65 - QD1 LEU 63 8.40 +/- 0.32 0.120% * 1.4901% (0.57 0.02 1.25) = 0.003% HB THR 94 - QD1 LEU 63 9.64 +/- 0.11 0.051% * 2.5401% (0.97 0.02 0.02) = 0.002% HB THR 94 - QD1 LEU 73 11.05 +/- 0.49 0.024% * 2.5401% (0.97 0.02 0.02) = 0.001% HA2 GLY 16 - QD1 LEU 63 11.15 +/- 0.53 0.022% * 1.7027% (0.65 0.02 0.02) = 0.001% HA2 GLY 16 - QD1 LEU 73 12.06 +/- 0.64 0.014% * 1.7027% (0.65 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.18 +/- 0.41 0.013% * 1.7027% (0.65 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 11.17 +/- 0.68 0.026% * 0.6094% (0.23 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.85 +/- 0.78 0.010% * 1.4901% (0.57 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.56 +/- 0.31 0.004% * 2.6262% (1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 10.95 +/- 0.47 0.027% * 0.3908% (0.15 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 15.40 +/- 0.39 0.003% * 2.2831% (0.87 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.86 +/- 0.36 0.002% * 2.6262% (1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 73 11.72 +/- 0.77 0.018% * 0.3562% (0.14 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 16.82 +/- 0.84 0.002% * 2.4296% (0.92 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.42 +/- 0.68 0.002% * 1.5964% (0.61 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 16.51 +/- 0.21 0.002% * 1.7027% (0.65 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.45 +/- 0.51 0.005% * 0.6218% (0.24 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 18.80 +/- 0.82 0.001% * 2.4898% (0.95 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 13.53 +/- 0.61 0.007% * 0.3647% (0.14 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 14.36 +/- 0.63 0.005% * 0.4168% (0.16 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 19.29 +/- 0.30 0.001% * 2.2831% (0.87 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 12.23 +/- 0.67 0.013% * 0.0872% (0.03 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 17.93 +/- 0.49 0.001% * 0.4168% (0.16 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 21.76 +/- 0.59 0.000% * 0.6428% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 24.04 +/- 0.53 0.000% * 0.5588% (0.21 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 1.58, residual support = 9.84: T HZ3 TRP 27 - QD1 LEU 73 2.26 +/- 0.37 99.804% * 94.5000% (0.49 1.58 9.84) = 99.997% kept HZ PHE 45 - QD1 LEU 73 6.85 +/- 0.48 0.164% * 1.7862% (0.73 0.02 0.02) = 0.003% T HZ3 TRP 27 - QD1 LEU 63 10.58 +/- 0.46 0.015% * 1.1973% (0.49 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 12.19 +/- 0.26 0.007% * 1.7862% (0.73 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 11.80 +/- 0.92 0.007% * 0.2931% (0.12 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.83 +/- 0.74 0.003% * 0.4372% (0.18 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.613, support = 1.03, residual support = 4.17: QE PHE 59 - QD1 LEU 63 2.35 +/- 0.26 84.760% * 24.2660% (0.49 0.86 0.48) = 66.902% kept QD PHE 60 - QD1 LEU 63 3.59 +/- 0.53 14.637% * 69.4934% (0.87 1.38 11.64) = 33.086% kept HN LYS+ 66 - QD1 LEU 63 6.27 +/- 0.17 0.238% * 1.0966% (0.95 0.02 5.63) = 0.008% HN PHE 59 - QD1 LEU 63 6.19 +/- 0.40 0.294% * 0.2030% (0.18 0.02 0.48) = 0.002% QD PHE 60 - QD1 LEU 73 9.37 +/- 0.60 0.025% * 1.0056% (0.87 0.02 0.02) = 0.001% QE PHE 59 - QD1 LEU 73 11.53 +/- 0.66 0.007% * 0.5643% (0.49 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 13.07 +/- 0.83 0.004% * 1.0966% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 12.45 +/- 0.47 0.004% * 0.6099% (0.53 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.89 +/- 0.42 0.016% * 0.1381% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 11.74 +/- 0.60 0.006% * 0.2684% (0.23 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 11.55 +/- 0.58 0.006% * 0.2461% (0.21 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 18.26 +/- 0.29 0.000% * 0.6099% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 15.88 +/- 0.74 0.001% * 0.2030% (0.18 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 15.87 +/- 0.53 0.001% * 0.0497% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 21.46 +/- 0.65 0.000% * 0.1493% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.764, support = 7.21, residual support = 236.5: HN LEU 63 - QD1 LEU 63 3.85 +/- 0.19 50.972% * 97.2190% (0.76 7.21 236.73) = 99.909% kept QE PHE 60 - QD1 LEU 63 4.12 +/- 0.72 41.913% * 0.0698% (0.20 0.02 11.64) = 0.059% HZ2 TRP 87 - QD1 LEU 73 5.84 +/- 0.48 4.705% * 0.2696% (0.76 0.02 0.02) = 0.026% HD21 ASN 28 - QD1 LEU 73 8.80 +/- 0.83 0.409% * 0.3256% (0.92 0.02 0.02) = 0.003% HN LYS+ 111 - QD1 LEU 63 8.20 +/- 0.51 0.598% * 0.0981% (0.28 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 63 9.40 +/- 0.45 0.244% * 0.2282% (0.65 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 73 8.24 +/- 0.63 0.632% * 0.0698% (0.20 0.02 0.02) = 0.001% HN ALA 84 - QD1 LEU 73 9.91 +/- 0.48 0.180% * 0.0981% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.82 +/- 0.83 0.042% * 0.2696% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 13.73 +/- 0.39 0.025% * 0.2696% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 11.97 +/- 0.61 0.062% * 0.0660% (0.19 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.22 +/- 0.66 0.053% * 0.0660% (0.19 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 16.62 +/- 0.56 0.008% * 0.2282% (0.65 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 11.01 +/- 0.91 0.106% * 0.0171% (0.05 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 15.68 +/- 0.74 0.012% * 0.0981% (0.28 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.65 +/- 0.29 0.011% * 0.0981% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 19.63 +/- 0.86 0.003% * 0.3256% (0.92 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 18.67 +/- 0.89 0.004% * 0.0797% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.36 +/- 0.54 0.013% * 0.0240% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.72 +/- 0.51 0.004% * 0.0559% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 17.91 +/- 0.62 0.005% * 0.0240% (0.07 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 3 structures by 0.04 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.22, residual support = 20.8: O HN ALA 64 - HA ALA 64 2.81 +/- 0.03 100.000% *100.0000% (0.97 4.22 20.78) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2783 (6.70, 2.84, 53.98 ppm): 3 chemical-shift based assignments, quality = 0.695, support = 2.79, residual support = 38.9: T HZ PHE 72 - HA ALA 64 2.89 +/- 0.23 70.985% * 35.3340% (0.57 2.58 38.89) = 57.337% kept T QD PHE 72 - HA ALA 64 3.40 +/- 0.14 29.009% * 64.3340% (0.87 3.07 38.89) = 42.663% kept QE PHE 45 - HA ALA 64 13.75 +/- 0.20 0.006% * 0.3320% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 0.974, residual support = 4.36: HN LEU 67 - HA ALA 64 3.24 +/- 0.13 99.884% * 91.1793% (0.87 0.97 4.36) = 99.998% kept QE PHE 95 - HA ALA 64 10.76 +/- 0.38 0.082% * 2.1161% (0.98 0.02 0.02) = 0.002% HE3 TRP 27 - HA ALA 64 13.53 +/- 0.35 0.020% * 1.2222% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 16.88 +/- 0.55 0.005% * 1.3966% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 18.33 +/- 0.27 0.003% * 2.1397% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 17.11 +/- 0.81 0.005% * 0.8102% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 21.54 +/- 0.34 0.001% * 1.1358% (0.53 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.753, support = 0.0186, residual support = 3.59: QG2 VAL 18 - QB ALA 64 4.45 +/- 0.12 79.772% * 15.9586% (0.84 0.02 4.09) = 87.858% kept QD2 LEU 73 - QB ALA 64 6.28 +/- 0.22 10.251% * 7.1706% (0.38 0.02 0.02) = 5.073% kept QG1 VAL 43 - QB ALA 64 8.45 +/- 0.27 1.720% * 18.7275% (0.98 0.02 0.02) = 2.223% QD1 ILE 19 - QB ALA 64 7.39 +/- 0.18 3.894% * 7.1706% (0.38 0.02 0.02) = 1.927% QG1 VAL 41 - QB ALA 64 9.13 +/- 0.39 1.110% * 18.9368% (0.99 0.02 0.02) = 1.451% QG2 THR 46 - QB ALA 64 9.56 +/- 0.52 0.870% * 13.8737% (0.73 0.02 0.02) = 0.833% QD1 ILE 56 - QB ALA 64 8.27 +/- 0.31 2.024% * 3.3460% (0.18 0.02 0.02) = 0.467% HG LEU 31 - QB ALA 64 12.91 +/- 0.50 0.137% * 10.0520% (0.53 0.02 0.02) = 0.095% QD2 LEU 104 - QB ALA 64 11.93 +/- 0.42 0.222% * 4.7641% (0.25 0.02 0.02) = 0.073% Distance limit 3.25 A violated in 20 structures by 1.11 A, eliminated. Peak unassigned. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.951, support = 1.19, residual support = 6.1: QB ALA 61 - QB ALA 64 4.30 +/- 0.22 52.676% * 29.1479% (0.92 1.14 7.13) = 56.096% kept HB3 LEU 67 - QB ALA 64 4.99 +/- 0.74 28.418% * 34.7483% (0.99 1.27 4.36) = 36.078% kept QG LYS+ 66 - QB ALA 64 6.13 +/- 0.40 6.361% * 33.2285% (0.98 1.23 6.79) = 7.722% kept HG LEU 67 - QB ALA 64 6.13 +/- 0.70 7.824% * 0.1537% (0.28 0.02 4.36) = 0.044% HG12 ILE 19 - QB ALA 64 7.02 +/- 0.24 2.709% * 0.3576% (0.65 0.02 0.02) = 0.035% HG LEU 73 - QB ALA 64 8.65 +/- 0.38 0.788% * 0.4795% (0.87 0.02 0.02) = 0.014% QB ALA 110 - QB ALA 64 10.32 +/- 0.37 0.266% * 0.4014% (0.73 0.02 0.02) = 0.004% HG LEU 40 - QB ALA 64 9.70 +/- 0.78 0.431% * 0.2075% (0.38 0.02 0.02) = 0.003% HB3 LEU 115 - QB ALA 64 9.78 +/- 0.63 0.392% * 0.2075% (0.38 0.02 0.02) = 0.003% HG LEU 80 - QB ALA 64 15.04 +/- 0.59 0.028% * 0.4225% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 64 12.79 +/- 0.57 0.073% * 0.0853% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 18.22 +/- 1.21 0.010% * 0.4225% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 15.50 +/- 0.66 0.023% * 0.1378% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.947, support = 2.1, residual support = 4.36: HB3 LEU 67 - HA ALA 64 3.53 +/- 0.91 74.200% * 76.4101% (0.99 2.11 4.36) = 93.869% kept HG LEU 67 - HA ALA 64 5.00 +/- 0.67 19.680% * 18.6117% (0.28 1.84 4.36) = 6.064% kept QG LYS+ 66 - HA ALA 64 6.33 +/- 0.36 2.886% * 0.7148% (0.98 0.02 6.79) = 0.034% QB ALA 61 - HA ALA 64 6.76 +/- 0.17 2.351% * 0.6732% (0.92 0.02 7.13) = 0.026% HG12 ILE 19 - HA ALA 64 9.43 +/- 0.41 0.309% * 0.4717% (0.65 0.02 0.02) = 0.002% HG LEU 73 - HA ALA 64 10.43 +/- 0.60 0.178% * 0.6326% (0.87 0.02 0.02) = 0.002% HG LEU 40 - HA ALA 64 9.71 +/- 0.83 0.216% * 0.2737% (0.38 0.02 0.02) = 0.001% HB3 LEU 115 - HA ALA 64 11.67 +/- 0.80 0.097% * 0.2737% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 13.24 +/- 0.41 0.039% * 0.5295% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 13.49 +/- 0.82 0.032% * 0.1125% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 19.08 +/- 0.63 0.004% * 0.5573% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 20.11 +/- 1.50 0.003% * 0.5573% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 19.51 +/- 0.72 0.004% * 0.1818% (0.25 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.48, residual support = 38.9: T HB3 PHE 72 - QB ALA 64 3.60 +/- 0.19 94.744% * 95.0707% (0.76 2.49 38.89) = 99.949% kept HB2 ASP- 44 - QB ALA 64 6.61 +/- 0.45 2.573% * 0.8684% (0.87 0.02 0.02) = 0.025% QG GLU- 15 - QB ALA 64 7.14 +/- 0.65 2.044% * 0.9470% (0.95 0.02 0.02) = 0.021% QG GLU- 14 - QB ALA 64 9.12 +/- 0.55 0.393% * 0.8362% (0.84 0.02 0.02) = 0.004% HG12 ILE 119 - QB ALA 64 10.55 +/- 0.60 0.167% * 0.3415% (0.34 0.02 0.02) = 0.001% QB MET 11 - QB ALA 64 14.69 +/- 1.80 0.036% * 0.8978% (0.90 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 17.50 +/- 0.44 0.007% * 0.6877% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 14.13 +/- 0.72 0.027% * 0.1753% (0.18 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 17.53 +/- 1.06 0.008% * 0.1753% (0.18 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.51, residual support = 7.13: T HA ALA 61 - QB ALA 64 3.10 +/- 0.30 99.152% * 98.5383% (1.00 2.51 7.13) = 99.994% kept HD2 PRO 68 - QB ALA 64 7.34 +/- 0.20 0.657% * 0.7266% (0.92 0.02 0.02) = 0.005% HD3 PRO 58 - QB ALA 64 9.36 +/- 0.29 0.139% * 0.3831% (0.49 0.02 0.02) = 0.001% HA VAL 75 - QB ALA 64 11.47 +/- 0.20 0.044% * 0.1963% (0.25 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 15.43 +/- 0.33 0.007% * 0.1558% (0.20 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.09, residual support = 4.08: HA VAL 18 - QB ALA 64 3.58 +/- 0.10 98.593% * 88.5003% (0.90 1.09 4.09) = 99.987% kept HA VAL 70 - QB ALA 64 7.46 +/- 0.28 1.249% * 0.7475% (0.41 0.02 0.02) = 0.011% HA GLN 116 - QB ALA 64 12.24 +/- 0.47 0.067% * 0.7475% (0.41 0.02 0.02) = 0.001% HA LYS+ 33 - QB ALA 64 14.37 +/- 0.35 0.024% * 1.3204% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.34 +/- 0.28 0.016% * 1.5773% (0.87 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.66 +/- 0.39 0.014% * 1.7201% (0.95 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 16.04 +/- 0.31 0.012% * 1.3204% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.64 +/- 0.86 0.016% * 0.9567% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 18.95 +/- 0.27 0.005% * 1.3896% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 20.27 +/- 0.47 0.003% * 1.7201% (0.95 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 0.987, residual support = 1.97: T HA GLN 17 - QB ALA 64 3.07 +/- 0.04 99.529% * 87.5163% (0.49 0.99 1.97) = 99.983% kept T HA VAL 42 - QB ALA 64 7.81 +/- 0.31 0.378% * 3.5706% (0.98 0.02 0.02) = 0.015% HA THR 46 - QB ALA 64 11.35 +/- 0.35 0.040% * 1.4976% (0.41 0.02 0.02) = 0.001% HA ALA 110 - QB ALA 64 11.62 +/- 0.35 0.034% * 1.3672% (0.38 0.02 0.02) = 0.001% T HA PHE 55 - QB ALA 64 14.09 +/- 0.28 0.011% * 2.5022% (0.69 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 15.38 +/- 0.33 0.006% * 1.7731% (0.49 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 17.97 +/- 0.30 0.002% * 1.7731% (0.49 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 4.09: HN VAL 18 - QB ALA 64 3.69 +/- 0.11 99.920% * 99.3981% (1.00 1.50 4.09) = 100.000% kept HN SER 13 - QB ALA 64 13.05 +/- 0.64 0.056% * 0.3693% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.76 +/- 0.28 0.025% * 0.2326% (0.18 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.88, residual support = 38.9: T QD PHE 72 - QB ALA 64 2.23 +/- 0.24 96.587% * 99.4110% (0.87 4.88 38.89) = 99.991% kept HZ PHE 72 - QB ALA 64 4.02 +/- 0.21 3.406% * 0.2661% (0.57 0.02 38.89) = 0.009% QE PHE 45 - QB ALA 64 11.26 +/- 0.19 0.007% * 0.3229% (0.69 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.22, residual support = 20.8: O HN ALA 64 - QB ALA 64 2.02 +/- 0.07 100.000% *100.0000% (0.57 4.22 20.78) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.07, residual support = 160.8: O HN LYS+ 65 - HA LYS+ 65 2.83 +/- 0.03 99.995% * 99.9628% (0.71 6.07 160.82) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.89 +/- 0.46 0.005% * 0.0372% (0.08 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 0.0198, residual support = 0.0198: HN GLY 16 - HA LYS+ 65 6.03 +/- 0.43 90.863% * 34.8898% (0.87 0.02 0.02) = 98.986% kept HN SER 117 - HA LYS+ 121 8.97 +/- 0.26 8.888% * 3.1809% (0.08 0.02 0.02) = 0.883% HN SER 117 - HA LYS+ 65 18.29 +/- 0.38 0.124% * 28.1870% (0.71 0.02 0.02) = 0.109% HN GLY 16 - HA LYS+ 121 18.71 +/- 0.60 0.109% * 3.9373% (0.10 0.02 0.02) = 0.013% HN SER 82 - HA LYS+ 65 27.73 +/- 0.43 0.010% * 26.7825% (0.67 0.02 0.02) = 0.008% HN SER 82 - HA LYS+ 121 30.31 +/- 0.47 0.006% * 3.0224% (0.08 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 20 structures by 2.25 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.63, residual support = 26.6: HN LYS+ 65 - QB ALA 64 2.71 +/- 0.13 100.000% *100.0000% (0.31 4.63 26.58) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.05, residual support = 38.9: QE PHE 72 - HA ALA 64 2.69 +/- 0.15 100.000% * 99.3419% (0.65 4.05 38.89) = 100.000% kept HD22 ASN 28 - HA ALA 64 21.94 +/- 0.82 0.000% * 0.6581% (0.87 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2801 (4.21, 1.80, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 1.73, residual support = 3.23: HA ASP- 62 - QB LYS+ 65 2.24 +/- 0.23 99.999% * 97.7621% (0.80 1.73 3.23) = 100.000% kept HA SER 117 - QB LYS+ 65 15.62 +/- 0.41 0.001% * 0.3134% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 19.89 +/- 0.36 0.000% * 0.7968% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 26.80 +/- 0.37 0.000% * 0.9105% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.88 +/- 0.36 0.000% * 0.2172% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2802 (6.92, 1.80, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.62, residual support = 160.8: O HN LYS+ 65 - QB LYS+ 65 2.19 +/- 0.06 100.000% *100.0000% (0.76 6.62 160.82) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.97, residual support = 26.4: HN LYS+ 66 - QB LYS+ 65 2.92 +/- 0.11 99.529% * 98.7128% (0.53 5.97 26.45) = 99.998% kept QD PHE 60 - QB LYS+ 65 7.55 +/- 0.22 0.347% * 0.6070% (0.97 0.02 0.02) = 0.002% QE PHE 59 - QB LYS+ 65 8.96 +/- 0.24 0.124% * 0.0851% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 24.48 +/- 0.37 0.000% * 0.5950% (0.95 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.43, residual support = 160.8: HN LYS+ 65 - HG2 LYS+ 65 3.21 +/- 0.32 100.000% *100.0000% (0.31 5.43 160.82) = 100.000% kept Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.867, support = 5.27, residual support = 160.8: O T HA LYS+ 65 - HG3 LYS+ 65 2.39 +/- 0.43 98.232% * 92.7091% (0.87 5.27 160.82) = 99.995% kept T HA GLN 32 - HG3 LYS+ 33 6.54 +/- 0.73 1.099% * 0.2404% (0.59 0.02 12.89) = 0.003% HA2 GLY 16 - HG3 LYS+ 65 5.76 +/- 0.66 0.599% * 0.3245% (0.80 0.02 0.02) = 0.002% HA2 GLY 16 - HG3 LYS+ 33 13.98 +/- 0.70 0.004% * 0.2802% (0.69 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.20 +/- 0.82 0.009% * 0.1100% (0.27 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 10.13 +/- 0.73 0.026% * 0.0298% (0.07 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 16.16 +/- 1.87 0.002% * 0.2265% (0.56 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 16.80 +/- 0.58 0.001% * 0.3036% (0.75 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 16.36 +/- 0.88 0.002% * 0.1817% (0.45 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 15.08 +/- 0.71 0.002% * 0.1362% (0.34 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 12.32 +/- 0.67 0.010% * 0.0230% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 17.98 +/- 1.07 0.001% * 0.2133% (0.53 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 15.77 +/- 0.60 0.002% * 0.0762% (0.19 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 19.46 +/- 0.96 0.001% * 0.2641% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 21.76 +/- 1.35 0.000% * 0.3515% (0.87 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.88 +/- 0.76 0.000% * 0.2802% (0.69 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 16.33 +/- 1.38 0.002% * 0.0446% (0.11 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.88 +/- 0.58 0.000% * 0.1475% (0.36 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.76 +/- 0.85 0.001% * 0.1168% (0.29 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 20.06 +/- 0.40 0.000% * 0.1475% (0.36 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.62 +/- 0.69 0.001% * 0.0548% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 20.98 +/- 1.34 0.000% * 0.1479% (0.36 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.18 +/- 0.75 0.000% * 0.2784% (0.69 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.40 +/- 0.52 0.000% * 0.2264% (0.56 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 21.94 +/- 1.11 0.000% * 0.1666% (0.41 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.64 +/- 0.78 0.001% * 0.0710% (0.18 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 21.96 +/- 0.50 0.000% * 0.1362% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 24.60 +/- 1.21 0.000% * 0.2861% (0.71 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 19.16 +/- 0.75 0.001% * 0.0578% (0.14 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 25.74 +/- 0.79 0.000% * 0.3245% (0.80 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 25.07 +/- 1.31 0.000% * 0.2641% (0.65 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 21.70 +/- 0.99 0.000% * 0.1010% (0.25 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.11 +/- 0.38 0.000% * 0.0613% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.45 +/- 1.00 0.000% * 0.3036% (0.75 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.40 +/- 0.88 0.000% * 0.1439% (0.36 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 23.90 +/- 0.84 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.58 +/- 0.74 0.000% * 0.2621% (0.65 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 25.61 +/- 0.87 0.000% * 0.1569% (0.39 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.68 +/- 0.74 0.000% * 0.0699% (0.17 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 20.98 +/- 0.67 0.000% * 0.0424% (0.10 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.37 +/- 0.85 0.000% * 0.2861% (0.71 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 23.04 +/- 0.97 0.000% * 0.0474% (0.12 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 27.97 +/- 0.66 0.000% * 0.0822% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.62 +/- 0.73 0.000% * 0.1356% (0.33 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.69, residual support = 19.0: HN ASP- 105 - HG3 LYS+ 106 4.06 +/- 0.14 98.852% * 91.1822% (0.34 2.69 19.04) = 99.985% kept HN ASP- 105 - HG3 LYS+ 102 9.52 +/- 1.11 0.911% * 1.3133% (0.65 0.02 0.02) = 0.013% HN ALA 88 - HG3 LYS+ 106 12.02 +/- 0.82 0.163% * 0.4789% (0.24 0.02 0.02) = 0.001% HN ASP- 105 - HG3 LYS+ 33 17.38 +/- 0.58 0.017% * 1.3936% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 18.51 +/- 0.39 0.011% * 1.6138% (0.80 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 17.18 +/- 1.02 0.019% * 0.9286% (0.46 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 21.44 +/- 0.57 0.005% * 0.9854% (0.49 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 18.27 +/- 0.88 0.013% * 0.3110% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 26.62 +/- 0.75 0.001% * 1.1410% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 19.93 +/- 0.37 0.007% * 0.1305% (0.06 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 28.66 +/- 0.42 0.001% * 0.2685% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 29.62 +/- 0.83 0.001% * 0.2531% (0.13 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.05, residual support = 111.9: O HN LYS+ 66 - HA LYS+ 66 2.88 +/- 0.03 99.898% * 98.4832% (0.53 5.05 111.86) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.34 +/- 0.15 0.047% * 0.7153% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 10.08 +/- 0.29 0.055% * 0.1003% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 29.29 +/- 0.28 0.000% * 0.7012% (0.95 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.0, residual support = 111.9: O HN LYS+ 66 - QB LYS+ 66 2.27 +/- 0.09 99.813% * 98.4667% (0.53 5.00 111.86) = 99.999% kept QD PHE 60 - QB LYS+ 66 7.98 +/- 0.17 0.054% * 0.7231% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 6.90 +/- 0.32 0.133% * 0.1014% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 25.13 +/- 0.28 0.000% * 0.7088% (0.95 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.56, residual support = 111.9: HN LYS+ 66 - QG LYS+ 66 2.86 +/- 0.54 90.043% * 98.1618% (0.53 4.56 111.86) = 99.994% kept HN LYS+ 66 - HG LEU 67 5.21 +/- 1.15 8.969% * 0.0332% (0.04 0.02 10.14) = 0.003% QD PHE 60 - QG LYS+ 66 8.51 +/- 0.45 0.164% * 0.7904% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 7.26 +/- 0.25 0.461% * 0.1108% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HG LEU 67 8.97 +/- 0.72 0.163% * 0.0608% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 8.59 +/- 1.03 0.198% * 0.0085% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 25.80 +/- 0.51 0.000% * 0.7748% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 25.94 +/- 0.51 0.000% * 0.0596% (0.07 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.71, residual support = 111.9: HN LYS+ 66 - QD LYS+ 66 3.97 +/- 0.46 96.774% * 98.1273% (0.53 4.71 111.86) = 99.995% kept QD PHE 60 - QD LYS+ 66 9.94 +/- 0.70 0.406% * 0.7638% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QD LYS+ 66 8.74 +/- 0.75 0.861% * 0.1071% (0.14 0.02 0.02) = 0.001% QE PHE 59 - HD2 LYS+ 121 8.04 +/- 0.71 1.751% * 0.0133% (0.02 0.02 0.02) = 0.000% QD PHE 60 - HD2 LYS+ 121 12.74 +/- 0.58 0.107% * 0.0950% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 13.29 +/- 1.09 0.098% * 0.0518% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 27.27 +/- 0.78 0.001% * 0.7486% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 27.68 +/- 0.74 0.001% * 0.0931% (0.12 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.481, support = 3.29, residual support = 60.5: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 88.969% * 31.9084% (0.47 2.81 60.48) = 79.748% kept O HG LEU 67 - HB2 LEU 67 2.54 +/- 0.26 10.944% * 65.8718% (0.53 5.17 60.48) = 20.251% kept QG LYS+ 66 - HB2 LEU 67 6.35 +/- 0.76 0.056% * 0.2933% (0.61 0.02 10.14) = 0.000% T HG LEU 40 - HB2 LEU 67 7.43 +/- 0.89 0.021% * 0.2933% (0.61 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 9.21 +/- 0.67 0.005% * 0.1709% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.87 +/- 0.85 0.002% * 0.3389% (0.70 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 12.75 +/- 1.12 0.001% * 0.2933% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 10.88 +/- 0.63 0.002% * 0.0782% (0.16 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 12.45 +/- 0.47 0.001% * 0.0976% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 17.99 +/- 1.70 0.000% * 0.3504% (0.72 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.51 +/- 1.24 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 14.96 +/- 0.69 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.59 +/- 0.72 0.000% * 0.1084% (0.22 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.25, residual support = 60.5: O T QD1 LEU 67 - HB2 LEU 67 2.37 +/- 0.17 99.411% * 97.5746% (0.70 3.25 60.48) = 99.997% kept T QD2 LEU 40 - HB2 LEU 67 6.29 +/- 0.52 0.374% * 0.6102% (0.71 0.02 0.02) = 0.002% QD2 LEU 71 - HB2 LEU 67 6.92 +/- 0.38 0.201% * 0.1921% (0.22 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 12.11 +/- 0.37 0.006% * 0.5583% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.13 +/- 0.88 0.003% * 0.4985% (0.58 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.25 +/- 0.59 0.001% * 0.4276% (0.50 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 13.65 +/- 0.46 0.003% * 0.1386% (0.16 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 60.5: HA LEU 67 - QD2 LEU 67 2.18 +/- 0.29 99.999% * 98.8214% (0.53 2.76 60.48) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.68 +/- 0.48 0.001% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.23, residual support = 60.5: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 98.997% * 95.9109% (0.73 3.23 60.48) = 99.994% kept HB3 LEU 40 - QD1 LEU 67 5.45 +/- 0.92 0.440% * 0.7542% (0.92 0.02 0.02) = 0.003% T HG LEU 40 - QD1 LEU 67 5.31 +/- 0.65 0.489% * 0.4956% (0.61 0.02 0.02) = 0.003% QB ALA 120 - QD1 LEU 67 8.78 +/- 0.83 0.021% * 0.8171% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 8.96 +/- 1.07 0.019% * 0.4956% (0.61 0.02 0.02) = 0.000% T HG LEU 115 - QD1 LEU 67 10.44 +/- 0.82 0.008% * 0.8171% (1.00 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 9.32 +/- 0.85 0.015% * 0.1431% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 10.54 +/- 0.71 0.008% * 0.2522% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 13.73 +/- 1.72 0.002% * 0.2037% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.78 +/- 0.63 0.002% * 0.1106% (0.14 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.25, residual support = 60.5: O T HB2 LEU 67 - QD1 LEU 67 2.37 +/- 0.17 99.557% * 90.5499% (0.31 3.25 60.48) = 99.995% kept HG2 PRO 68 - QD1 LEU 67 7.53 +/- 0.09 0.105% * 1.6675% (0.92 0.02 17.25) = 0.002% QB GLU- 15 - QD1 LEU 67 8.18 +/- 0.93 0.169% * 0.5023% (0.28 0.02 0.02) = 0.001% HB ILE 19 - QD1 LEU 67 10.08 +/- 0.84 0.032% * 1.5670% (0.87 0.02 0.02) = 0.001% HB2 GLN 17 - QD1 LEU 67 10.06 +/- 1.15 0.092% * 0.5023% (0.28 0.02 0.02) = 0.001% QB GLU- 114 - QD1 LEU 67 10.06 +/- 1.02 0.020% * 1.4465% (0.80 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 10.24 +/- 0.94 0.018% * 1.2409% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 13.15 +/- 0.30 0.004% * 1.3117% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 14.08 +/- 0.84 0.003% * 0.4022% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 20.18 +/- 0.79 0.000% * 0.8099% (0.45 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.18, residual support = 60.5: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.01 87.760% * 99.3614% (0.87 3.18 60.48) = 99.983% kept T QD1 LEU 40 - HG LEU 67 4.46 +/- 1.10 2.269% * 0.4371% (0.61 0.02 0.02) = 0.011% QD2 LEU 67 - QG LYS+ 66 4.29 +/- 1.12 9.357% * 0.0481% (0.07 0.02 10.14) = 0.005% QG2 ILE 119 - QG LYS+ 66 4.99 +/- 0.35 0.548% * 0.0086% (0.01 0.02 0.02) = 0.000% QG2 ILE 119 - HG LEU 67 8.38 +/- 1.09 0.032% * 0.1112% (0.15 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.20 +/- 0.98 0.034% * 0.0336% (0.05 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.279, support = 0.0196, residual support = 0.0196: QD1 LEU 104 - QD1 LEU 67 5.74 +/- 1.00 97.374% * 12.0360% (0.22 0.02 0.02) = 90.217% kept QG2 ILE 89 - QD1 LEU 67 11.74 +/- 0.25 1.957% * 52.9912% (0.98 0.02 0.02) = 7.984% kept QG1 VAL 83 - QD1 LEU 67 14.55 +/- 0.64 0.668% * 34.9728% (0.65 0.02 0.02) = 1.799% Distance limit 3.44 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.99, residual support = 35.1: T HZ PHE 72 - QD1 LEU 67 1.94 +/- 0.36 95.140% * 99.6585% (0.97 3.99 35.15) = 99.989% kept T QD PHE 72 - QD1 LEU 67 4.18 +/- 0.37 4.857% * 0.2126% (0.41 0.02 35.15) = 0.011% QE PHE 45 - QD1 LEU 67 11.33 +/- 0.25 0.003% * 0.1289% (0.25 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 35.1: QE PHE 72 - QD1 LEU 67 2.23 +/- 0.19 99.923% * 99.2526% (0.80 4.00 35.15) = 100.000% kept QD PHE 95 - QD1 LEU 67 7.45 +/- 0.50 0.076% * 0.1914% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 15.79 +/- 0.34 0.001% * 0.5560% (0.90 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.581, support = 0.0181, residual support = 0.0181: HA ALA 124 - HG LEU 67 11.66 +/- 1.06 16.016% * 19.7896% (0.84 0.02 0.02) = 65.482% kept T HA LEU 115 - HG LEU 67 11.96 +/- 1.20 14.110% * 4.6887% (0.20 0.02 0.02) = 13.668% kept HA ALA 124 - QG LYS+ 66 10.19 +/- 1.31 36.075% * 1.5234% (0.06 0.02 0.02) = 11.354% kept HA GLU- 36 - HG LEU 67 19.30 +/- 1.28 0.771% * 22.4121% (0.95 0.02 0.02) = 3.571% HA LEU 115 - QG LYS+ 66 10.39 +/- 0.45 29.194% * 0.3609% (0.02 0.02 0.02) = 2.177% T HA ARG+ 54 - HG LEU 67 20.87 +/- 1.03 0.459% * 17.2042% (0.73 0.02 0.02) = 1.630% HA LYS+ 81 - HG LEU 67 24.92 +/- 0.43 0.151% * 23.4828% (0.99 0.02 0.02) = 0.735% HA ASN 28 - HG LEU 67 19.71 +/- 0.96 0.640% * 5.2748% (0.22 0.02 0.02) = 0.698% HA ARG+ 54 - QG LYS+ 66 16.88 +/- 0.94 1.812% * 1.3244% (0.06 0.02 0.02) = 0.496% HA GLU- 36 - QG LYS+ 66 22.33 +/- 1.01 0.289% * 1.7253% (0.07 0.02 0.02) = 0.103% HA LYS+ 81 - QG LYS+ 66 24.84 +/- 0.55 0.158% * 1.8077% (0.08 0.02 0.02) = 0.059% HA ASN 28 - QG LYS+ 66 21.96 +/- 0.75 0.323% * 0.4061% (0.02 0.02 0.02) = 0.027% Distance limit 4.38 A violated in 20 structures by 4.63 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.95, residual support = 60.5: O HA LEU 67 - HG LEU 67 2.93 +/- 0.26 92.673% * 96.6675% (0.15 3.95 60.48) = 99.997% kept HA LEU 67 - QG LYS+ 66 5.52 +/- 0.94 7.325% * 0.0377% (0.01 0.02 10.14) = 0.003% HA ASP- 76 - HG LEU 67 20.20 +/- 0.53 0.001% * 3.0594% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 19.75 +/- 0.59 0.001% * 0.2355% (0.07 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.25, support = 0.0184, residual support = 0.0184: QD PHE 60 - HG LEU 67 8.97 +/- 0.72 35.027% * 5.4059% (0.18 0.02 0.02) = 58.280% kept QE PHE 95 - HG LEU 67 12.12 +/- 0.72 5.496% * 11.5851% (0.38 0.02 0.02) = 19.598% kept HE3 TRP 27 - HG LEU 67 16.09 +/- 0.75 1.027% * 26.7757% (0.87 0.02 0.02) = 8.467% kept QD PHE 60 - QG LYS+ 66 8.51 +/- 0.45 45.776% * 0.4162% (0.01 0.02 0.02) = 5.863% kept QD PHE 55 - HG LEU 67 18.75 +/- 1.09 0.404% * 24.7171% (0.80 0.02 0.02) = 3.076% QE PHE 95 - QG LYS+ 66 10.95 +/- 0.38 9.840% * 0.8918% (0.03 0.02 0.02) = 2.701% QD PHE 55 - QG LYS+ 66 15.07 +/- 0.97 1.528% * 1.9027% (0.06 0.02 0.02) = 0.895% HN THR 23 - HG LEU 67 21.84 +/- 0.78 0.160% * 10.5293% (0.34 0.02 0.02) = 0.517% HE3 TRP 27 - QG LYS+ 66 18.04 +/- 0.63 0.496% * 2.0612% (0.07 0.02 0.02) = 0.315% HN LYS+ 81 - HG LEU 67 25.94 +/- 0.51 0.055% * 13.8391% (0.45 0.02 0.02) = 0.236% HN THR 23 - QG LYS+ 66 22.37 +/- 0.53 0.134% * 0.8106% (0.03 0.02 0.02) = 0.033% HN LYS+ 81 - QG LYS+ 66 25.80 +/- 0.51 0.057% * 1.0653% (0.03 0.02 0.02) = 0.019% Distance limit 4.14 A violated in 20 structures by 3.43 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.81, residual support = 60.5: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.950% * 89.2317% (0.29 2.81 60.48) = 99.999% kept HG2 PRO 68 - HB3 LEU 67 6.78 +/- 0.04 0.030% * 1.9002% (0.87 0.02 17.25) = 0.001% QB GLU- 15 - HB3 LEU 67 7.78 +/- 0.66 0.016% * 0.5723% (0.26 0.02 0.02) = 0.000% T HB ILE 19 - HB3 LEU 67 11.35 +/- 0.39 0.001% * 1.7855% (0.82 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.58 +/- 0.68 0.002% * 0.5723% (0.26 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 14.18 +/- 0.87 0.000% * 1.6482% (0.76 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 14.24 +/- 0.85 0.000% * 1.4139% (0.65 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.42 +/- 0.98 0.000% * 1.4947% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 19.04 +/- 0.85 0.000% * 0.4583% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.86 +/- 0.62 0.000% * 0.9229% (0.42 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 19.03 +/- 0.67 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.98 A violated in 20 structures by 15.05 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.58, residual support = 60.5: O HN LEU 67 - HB3 LEU 67 3.09 +/- 0.66 99.953% * 97.6166% (0.54 4.58 60.48) = 100.000% kept QE PHE 95 - HB3 LEU 67 12.08 +/- 0.68 0.038% * 0.1490% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.96 +/- 0.95 0.004% * 0.6532% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 19.65 +/- 0.80 0.003% * 0.7382% (0.93 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 24.15 +/- 0.83 0.001% * 0.6754% (0.85 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.32 +/- 0.44 0.002% * 0.1677% (0.21 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.08, residual support = 60.5: O HA LEU 67 - HB2 LEU 67 2.81 +/- 0.23 99.999% * 99.3549% (0.38 5.08 60.48) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.77 +/- 0.44 0.001% * 0.6451% (0.63 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2827 (7.00, 1.98, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 2.96, residual support = 35.1: QE PHE 72 - HB2 LEU 67 2.51 +/- 0.42 99.973% * 98.9921% (0.58 2.96 35.15) = 100.000% kept QD PHE 95 - HB2 LEU 67 10.62 +/- 0.45 0.026% * 0.2581% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 19.56 +/- 0.55 0.001% * 0.7499% (0.65 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.06, residual support = 60.5: O HN LEU 67 - HB2 LEU 67 3.10 +/- 0.46 99.943% * 98.4490% (0.70 5.06 60.48) = 100.000% kept QE PHE 95 - HB2 LEU 67 12.08 +/- 0.49 0.033% * 0.2447% (0.44 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 14.43 +/- 0.55 0.013% * 0.0707% (0.13 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 19.29 +/- 0.92 0.002% * 0.3371% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.76 +/- 0.94 0.003% * 0.1659% (0.30 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.97 +/- 0.48 0.002% * 0.2610% (0.47 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 23.97 +/- 0.56 0.001% * 0.3817% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 18.76 +/- 0.81 0.002% * 0.0898% (0.16 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.1: T HZ PHE 72 - HB2 LEU 67 2.98 +/- 0.52 99.994% * 99.8798% (0.63 2.96 35.15) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 16.05 +/- 0.52 0.006% * 0.1202% (0.11 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.568, support = 3.97, residual support = 65.6: O T HA VAL 24 - HB VAL 24 2.66 +/- 0.33 89.660% * 97.9700% (0.57 3.97 65.63) = 99.988% kept O HD2 PRO 68 - HB2 PRO 68 3.90 +/- 0.08 10.338% * 0.0982% (0.11 0.02 34.24) = 0.012% HA LYS+ 38 - HB2 PRO 68 16.47 +/- 0.76 0.002% * 0.6865% (0.79 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 19.92 +/- 0.45 0.001% * 0.5592% (0.64 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.87 +/- 0.60 0.000% * 0.6061% (0.70 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.57 +/- 0.80 0.000% * 0.0800% (0.09 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2833 (1.11, 2.11, 31.99 ppm): 12 chemical-shift based assignments, quality = 0.628, support = 3.36, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.989% * 95.0466% (0.63 3.36 65.63) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.09 +/- 0.25 0.005% * 0.4211% (0.47 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.41 +/- 0.41 0.004% * 0.1213% (0.13 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 16.06 +/- 0.70 0.001% * 0.4868% (0.54 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.27 +/- 0.39 0.000% * 0.4565% (0.51 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 14.73 +/- 0.65 0.001% * 0.1489% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.80 +/- 0.57 0.000% * 0.5170% (0.57 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 18.98 +/- 0.99 0.000% * 0.3718% (0.41 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.45 +/- 0.61 0.000% * 0.6947% (0.77 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 24.01 +/- 1.49 0.000% * 0.7377% (0.82 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.73 +/- 1.62 0.000% * 0.6009% (0.67 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 27.67 +/- 1.04 0.000% * 0.3966% (0.44 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2834 (8.80, 2.11, 31.99 ppm): 8 chemical-shift based assignments, quality = 0.322, support = 5.97, residual support = 33.1: HN GLU- 25 - HB VAL 24 3.54 +/- 0.63 57.813% * 45.2118% (0.31 5.85 37.88) = 55.533% kept O HN ASN 69 - HB2 PRO 68 3.93 +/- 0.47 39.219% * 53.3407% (0.34 6.13 27.19) = 44.446% kept HN ASN 28 - HB VAL 24 5.68 +/- 0.28 2.932% * 0.3329% (0.66 0.02 12.07) = 0.021% HN ASP- 44 - HB VAL 24 13.10 +/- 1.05 0.029% * 0.1679% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.47 +/- 0.41 0.005% * 0.2061% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.91 +/- 0.50 0.001% * 0.4087% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.49 +/- 0.55 0.000% * 0.1899% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.67 +/- 0.48 0.000% * 0.1418% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.48 +/- 0.14 100.000% * 99.4785% (0.33 4.68 65.63) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.86 +/- 0.59 0.000% * 0.5215% (0.41 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 2.94, residual support = 34.2: O HD3 PRO 68 - HG2 PRO 68 2.33 +/- 0.13 99.999% * 96.7753% (0.57 2.94 34.24) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 15.96 +/- 0.28 0.001% * 0.3832% (0.33 0.02 0.02) = 0.000% HB3 CYSS 53 - HG2 PRO 68 21.68 +/- 0.44 0.000% * 0.7716% (0.67 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 21.42 +/- 0.32 0.000% * 0.6016% (0.52 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 23.99 +/- 0.34 0.000% * 0.6828% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 26.20 +/- 1.77 0.000% * 0.7855% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.94, residual support = 34.2: O HD2 PRO 68 - HG2 PRO 68 2.84 +/- 0.12 99.967% * 98.7924% (0.63 2.94 34.24) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.24 +/- 0.86 0.030% * 0.5558% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 17.69 +/- 1.11 0.002% * 0.1122% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 17.87 +/- 0.49 0.002% * 0.0984% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 25.27 +/- 0.48 0.000% * 0.4411% (0.42 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2838 (3.34, 1.86, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 4.71, residual support = 72.8: O HD3 PRO 68 - HG3 PRO 68 2.88 +/- 0.13 44.044% * 73.2970% (0.84 4.63 34.24) = 70.350% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 2.78 +/- 0.16 54.967% * 24.7518% (0.27 4.90 164.40) = 29.648% kept HB3 CYSS 53 - HG2 ARG+ 54 6.02 +/- 0.30 0.562% * 0.0992% (0.26 0.02 29.61) = 0.001% QB PHE 55 - HG2 ARG+ 54 6.52 +/- 0.21 0.336% * 0.0773% (0.20 0.02 2.63) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 8.20 +/- 0.29 0.086% * 0.0878% (0.23 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.98 +/- 0.32 0.001% * 0.1846% (0.49 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 13.99 +/- 0.29 0.003% * 0.0492% (0.13 0.02 0.02) = 0.000% HB3 CYSS 53 - HG3 PRO 68 22.66 +/- 0.27 0.000% * 0.3717% (0.98 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.35 +/- 0.29 0.000% * 0.2898% (0.76 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 24.82 +/- 0.38 0.000% * 0.3289% (0.87 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 27.46 +/- 1.56 0.000% * 0.3783% (1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 24.44 +/- 0.46 0.000% * 0.0845% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 34.2: O HD2 PRO 68 - HG3 PRO 68 2.33 +/- 0.12 99.974% * 98.9120% (0.92 4.63 34.24) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.42 +/- 0.52 0.004% * 0.3539% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 9.81 +/- 0.29 0.019% * 0.0167% (0.04 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 14.59 +/- 0.42 0.002% * 0.0944% (0.20 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 16.54 +/- 0.59 0.001% * 0.0714% (0.15 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 19.09 +/- 0.16 0.000% * 0.0627% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 25.21 +/- 0.51 0.000% * 0.2808% (0.61 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 23.78 +/- 0.77 0.000% * 0.0749% (0.16 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 25.78 +/- 0.33 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 32.71 +/- 0.43 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2840 (3.33, 3.75, 50.60 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 34.2: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 99.608% * 98.0397% (0.98 5.00 34.24) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 4.57 +/- 0.08 0.317% * 0.0279% (0.07 0.02 37.87) = 0.000% QB PHE 55 - HD3 PRO 58 6.15 +/- 0.12 0.054% * 0.0301% (0.08 0.02 0.02) = 0.000% HB3 CYSS 53 - HD3 PRO 58 8.02 +/- 0.44 0.012% * 0.0252% (0.06 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 9.57 +/- 1.34 0.005% * 0.0231% (0.06 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 9.91 +/- 0.35 0.003% * 0.0291% (0.07 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 15.37 +/- 0.25 0.000% * 0.3695% (0.92 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 20.94 +/- 0.28 0.000% * 0.3993% (1.00 0.02 0.02) = 0.000% HB3 CYSS 53 - HD2 PRO 68 21.31 +/- 0.27 0.000% * 0.3343% (0.84 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 23.18 +/- 0.41 0.000% * 0.3863% (0.97 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.35 +/- 0.22 0.000% * 0.0296% (0.07 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 26.34 +/- 1.49 0.000% * 0.3059% (0.76 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.0, residual support = 34.2: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.993% * 99.0831% (0.92 5.00 34.24) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.06 +/- 0.52 0.003% * 0.3282% (0.76 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 9.91 +/- 0.35 0.003% * 0.0107% (0.02 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 13.84 +/- 0.55 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.35 +/- 0.22 0.000% * 0.0581% (0.14 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 16.86 +/- 0.58 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 24.21 +/- 0.46 0.000% * 0.2605% (0.61 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 18.99 +/- 0.61 0.000% * 0.0478% (0.11 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 23.18 +/- 0.41 0.000% * 0.0728% (0.17 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.09 +/- 0.24 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 17.2: O HA LEU 67 - HD3 PRO 68 2.55 +/- 0.13 99.963% * 99.0668% (0.53 4.53 17.25) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.66 +/- 0.32 0.037% * 0.1323% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.49 +/- 0.33 0.000% * 0.7207% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 21.19 +/- 0.38 0.000% * 0.0803% (0.10 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2845 (5.01, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 17.2: O HA LEU 67 - HD2 PRO 68 2.31 +/- 0.05 99.998% * 99.1906% (0.53 4.53 17.25) = 100.000% kept HA ASP- 76 - HD2 PRO 68 23.07 +/- 0.43 0.000% * 0.7219% (0.87 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 58 16.27 +/- 0.35 0.001% * 0.0545% (0.07 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 16.17 +/- 0.19 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 61.5: O HD21 ASN 69 - HB2 ASN 69 2.38 +/- 0.11 99.977% * 97.7644% (0.65 3.63 61.47) = 100.000% kept HN GLN 17 - HB2 ASN 69 9.80 +/- 0.26 0.022% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 17.05 +/- 0.38 0.001% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 21.08 +/- 0.77 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 25.40 +/- 0.75 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 27.23 +/- 0.50 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.43, residual support = 61.5: O HN ASN 69 - HB2 ASN 69 3.39 +/- 0.31 99.978% * 99.7848% (0.97 5.43 61.47) = 100.000% kept HN GLY 101 - HB2 ASN 69 14.96 +/- 1.19 0.020% * 0.0587% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.60 +/- 0.74 0.002% * 0.1564% (0.41 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 61.5: O HD21 ASN 69 - HB3 ASN 69 3.53 +/- 0.02 99.768% * 98.7942% (0.99 3.60 61.47) = 99.999% kept HN GLN 17 - HB3 ASN 69 9.75 +/- 0.24 0.229% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 25.33 +/- 0.56 0.001% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 21.00 +/- 0.64 0.002% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.92, residual support = 61.5: O HN ASN 69 - HB3 ASN 69 3.18 +/- 0.46 99.984% * 99.7626% (0.97 4.92 61.47) = 100.000% kept HN GLY 101 - HB3 ASN 69 14.98 +/- 0.79 0.014% * 0.0648% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.68 +/- 0.64 0.002% * 0.1726% (0.41 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.39, residual support = 61.5: HD21 ASN 69 - HA ASN 69 3.69 +/- 0.05 98.697% * 90.6697% (0.20 3.40 61.47) = 99.986% kept HN GLN 17 - HA ASN 69 7.64 +/- 0.24 1.278% * 0.9206% (0.34 0.02 0.02) = 0.013% HN ALA 61 - HA ASN 69 15.90 +/- 0.25 0.015% * 2.1611% (0.80 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 20.70 +/- 0.36 0.003% * 2.6750% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 19.30 +/- 0.31 0.005% * 1.0129% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 26.59 +/- 0.27 0.001% * 1.9598% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 24.69 +/- 0.32 0.001% * 0.6009% (0.22 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 15.26 +/- 0.40 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.91 A violated in 20 structures by 11.35 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.301, support = 0.0176, residual support = 0.0176: QG2 THR 77 - HA SER 48 7.11 +/- 0.17 48.447% * 3.9121% (0.23 0.02 0.02) = 38.468% kept HG2 LYS+ 99 - HA VAL 70 8.29 +/- 0.51 19.941% * 7.1226% (0.41 0.02 0.02) = 28.828% kept QG2 THR 77 - HB2 SER 82 9.55 +/- 0.29 8.419% * 8.3214% (0.48 0.02 0.02) = 14.219% kept T QB ALA 88 - HB2 SER 82 10.69 +/- 0.43 4.392% * 7.2826% (0.42 0.02 0.02) = 6.492% kept HG2 LYS+ 38 - HA VAL 70 11.65 +/- 0.32 2.537% * 9.1152% (0.53 0.02 0.02) = 4.695% QG2 THR 23 - HB2 SER 82 9.34 +/- 0.85 10.601% * 1.8692% (0.11 0.02 0.02) = 4.022% QG2 THR 77 - HA VAL 70 16.68 +/- 0.29 0.292% * 17.1719% (0.99 0.02 0.02) = 1.018% HB2 LEU 31 - HA VAL 70 13.29 +/- 0.44 1.155% * 2.6732% (0.15 0.02 0.02) = 0.626% QB ALA 88 - HA VAL 70 18.32 +/- 0.30 0.168% * 15.0284% (0.87 0.02 0.02) = 0.511% QG2 THR 23 - HA SER 48 11.91 +/- 0.53 2.285% * 0.8787% (0.05 0.02 0.02) = 0.408% HB2 LEU 31 - HB2 SER 82 13.95 +/- 0.83 0.913% * 1.2954% (0.07 0.02 0.02) = 0.240% T QB ALA 88 - HA SER 48 16.29 +/- 0.21 0.336% * 3.4238% (0.20 0.02 0.02) = 0.234% QG2 THR 23 - HA VAL 70 18.78 +/- 0.49 0.145% * 3.8572% (0.22 0.02 0.02) = 0.114% HG2 LYS+ 111 - HA VAL 70 23.28 +/- 0.69 0.040% * 3.4286% (0.20 0.02 0.02) = 0.028% HG2 LYS+ 38 - HB2 SER 82 24.46 +/- 0.91 0.030% * 4.4171% (0.25 0.02 0.02) = 0.027% HG2 LYS+ 111 - HA SER 48 18.42 +/- 0.33 0.160% * 0.7811% (0.05 0.02 0.02) = 0.025% HG2 LYS+ 99 - HB2 SER 82 24.61 +/- 0.79 0.029% * 3.4516% (0.20 0.02 0.02) = 0.020% HG2 LYS+ 111 - HB2 SER 82 23.65 +/- 0.72 0.036% * 1.6615% (0.10 0.02 0.02) = 0.012% HB2 LEU 31 - HA SER 48 21.93 +/- 0.32 0.057% * 0.6090% (0.04 0.02 0.02) = 0.007% HG2 LYS+ 99 - HA SER 48 28.91 +/- 0.34 0.011% * 1.6227% (0.09 0.02 0.02) = 0.004% HG2 LYS+ 38 - HA SER 48 31.35 +/- 0.52 0.007% * 2.0766% (0.12 0.02 0.02) = 0.003% Distance limit 3.89 A violated in 20 structures by 2.63 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 4.87, residual support = 31.2: O HN LEU 71 - HA VAL 70 2.23 +/- 0.01 99.993% * 99.0116% (0.87 4.87 31.16) = 100.000% kept HN THR 26 - HB2 SER 82 11.80 +/- 0.72 0.005% * 0.0566% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.40 +/- 0.30 0.000% * 0.1168% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 20.88 +/- 0.48 0.000% * 0.2280% (0.49 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 22.54 +/- 0.67 0.000% * 0.1969% (0.42 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 19.44 +/- 0.47 0.000% * 0.0634% (0.14 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 17.04 +/- 0.43 0.001% * 0.0266% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.22 +/- 0.36 0.000% * 0.0926% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.40 +/- 0.32 0.000% * 0.0519% (0.11 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 26.52 +/- 0.42 0.000% * 0.1105% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 22.61 +/- 0.28 0.000% * 0.0144% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 28.79 +/- 0.30 0.000% * 0.0307% (0.07 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2854 (6.71, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 4.12, residual support = 43.0: T HZ PHE 72 - HB VAL 70 4.00 +/- 0.15 26.871% * 74.6410% (1.00 3.95 43.01) = 52.604% kept QD PHE 72 - HB VAL 70 3.39 +/- 0.38 71.742% * 25.1886% (0.31 4.31 43.01) = 47.395% kept QD PHE 72 - QG GLN 17 6.85 +/- 0.25 1.195% * 0.0217% (0.06 0.02 0.02) = 0.001% T HZ PHE 72 - QG GLN 17 9.45 +/- 0.25 0.163% * 0.0701% (0.19 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.65 +/- 0.30 0.017% * 0.0663% (0.18 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.87 +/- 0.70 0.012% * 0.0123% (0.03 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.25, residual support = 43.0: QE PHE 72 - HB VAL 70 2.00 +/- 0.33 99.939% * 98.9096% (0.73 4.25 43.01) = 100.000% kept QE PHE 72 - QG GLN 17 7.90 +/- 0.18 0.052% * 0.0864% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 11.04 +/- 0.31 0.006% * 0.2405% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 13.07 +/- 0.28 0.003% * 0.0447% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 19.74 +/- 0.42 0.000% * 0.6062% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.39 +/- 0.44 0.001% * 0.1126% (0.18 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.3: O HN VAL 70 - HB VAL 70 2.59 +/- 0.10 99.920% * 99.7139% (0.76 4.63 83.26) = 100.000% kept HN VAL 70 - QG GLN 17 8.70 +/- 0.55 0.079% * 0.0800% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.06 +/- 0.36 0.000% * 0.1739% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 18.51 +/- 0.84 0.001% * 0.0323% (0.06 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.16, residual support = 83.3: HN VAL 70 - QG1 VAL 70 2.26 +/- 0.31 99.998% * 98.3880% (0.28 5.16 83.26) = 100.000% kept HN THR 94 - QG1 VAL 70 14.39 +/- 0.44 0.002% * 0.5144% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.86 +/- 0.53 0.000% * 1.0976% (0.80 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2859 (8.93, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.347, support = 1.27, residual support = 1.25: HN VAL 42 - QG2 VAL 70 2.80 +/- 0.22 98.153% * 96.2193% (0.35 1.27 1.25) = 99.968% kept HN LEU 73 - QG2 VAL 70 5.67 +/- 0.14 1.573% * 1.5173% (0.35 0.02 0.02) = 0.025% HN ILE 19 - QG2 VAL 70 7.61 +/- 0.14 0.274% * 2.2635% (0.52 0.02 0.02) = 0.007% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.395, support = 3.98, residual support = 32.7: T HG LEU 40 - QG2 VAL 70 3.08 +/- 0.73 31.182% * 69.3988% (0.54 3.98 32.73) = 55.524% kept T HB3 LEU 40 - QG2 VAL 70 2.48 +/- 0.74 60.454% * 28.6455% (0.22 3.99 32.73) = 44.433% kept HG LEU 67 - QG2 VAL 70 4.50 +/- 0.82 3.461% * 0.3464% (0.53 0.02 0.02) = 0.031% HB3 LEU 67 - QG2 VAL 70 3.78 +/- 0.52 4.755% * 0.0972% (0.15 0.02 0.02) = 0.012% T HG LEU 73 - QG2 VAL 70 6.53 +/- 0.70 0.095% * 0.2261% (0.35 0.02 0.02) = 0.001% QG LYS+ 66 - QG2 VAL 70 8.21 +/- 0.78 0.030% * 0.1567% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.94 +/- 1.16 0.004% * 0.2671% (0.41 0.02 0.02) = 0.000% T HB3 LEU 115 - QG2 VAL 70 11.64 +/- 0.56 0.003% * 0.3487% (0.54 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 11.37 +/- 0.38 0.004% * 0.2261% (0.35 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 9.77 +/- 0.29 0.010% * 0.0612% (0.09 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 13.40 +/- 0.95 0.001% * 0.2261% (0.35 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2861 (6.70, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.422, support = 4.43, residual support = 43.0: T QD PHE 72 - QG2 VAL 70 2.67 +/- 0.28 89.313% * 55.6864% (0.43 4.44 43.01) = 91.366% kept T HZ PHE 72 - QG2 VAL 70 3.90 +/- 0.21 10.652% * 44.1236% (0.35 4.36 43.01) = 8.634% kept QE PHE 45 - QG2 VAL 70 10.08 +/- 0.15 0.035% * 0.1899% (0.33 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2862 (6.99, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 4.44, residual support = 43.0: QE PHE 72 - QG2 VAL 70 2.05 +/- 0.24 99.999% * 99.6110% (0.54 4.44 43.01) = 100.000% kept HN ALA 47 - QG2 VAL 70 16.03 +/- 0.19 0.001% * 0.2360% (0.28 0.02 0.02) = 0.000% HD22 ASN 28 - QG2 VAL 70 15.73 +/- 0.81 0.001% * 0.1530% (0.18 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 22.28 ppm): 5 chemical-shift based assignments, quality = 0.507, support = 6.14, residual support = 31.2: HN LEU 71 - QG2 VAL 70 2.43 +/- 0.10 99.976% * 99.3551% (0.51 6.14 31.16) = 100.000% kept HN THR 118 - QG2 VAL 70 11.97 +/- 0.42 0.007% * 0.0951% (0.15 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 15.03 +/- 0.39 0.002% * 0.3236% (0.51 0.02 0.02) = 0.000% HN PHE 60 - QG2 VAL 70 10.98 +/- 0.23 0.012% * 0.0463% (0.07 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 14.02 +/- 0.39 0.003% * 0.1800% (0.28 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.707, support = 2.57, residual support = 43.0: T HZ PHE 72 - QG1 VAL 70 4.37 +/- 0.53 56.550% * 54.0868% (0.65 2.94 43.01) = 60.772% kept QD PHE 72 - QG1 VAL 70 4.56 +/- 0.48 43.326% * 45.5680% (0.80 2.00 43.01) = 39.227% kept QE PHE 45 - QG1 VAL 70 12.27 +/- 0.27 0.124% * 0.3453% (0.61 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 2.75: HA VAL 41 - HB2 LEU 71 3.45 +/- 0.19 99.955% * 95.8609% (0.92 0.75 2.75) = 99.999% kept HA HIS 122 - HB2 LEU 71 15.39 +/- 0.55 0.014% * 2.6725% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HB2 LEU 71 13.70 +/- 0.48 0.027% * 1.0393% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 18.86 +/- 0.31 0.004% * 0.4273% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.72, residual support = 126.7: O HN LEU 71 - HB2 LEU 71 2.67 +/- 0.31 99.996% * 99.3081% (0.95 5.72 126.65) = 100.000% kept HN PHE 60 - HB2 LEU 71 16.22 +/- 0.30 0.002% * 0.0497% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 22.26 +/- 0.40 0.000% * 0.3472% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 21.46 +/- 0.42 0.000% * 0.1931% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 19.41 +/- 0.45 0.001% * 0.1020% (0.28 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2867 (8.16, 1.20, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.38, residual support = 126.7: O HN LEU 71 - HB3 LEU 71 2.72 +/- 0.59 99.993% * 99.2651% (0.95 5.38 126.65) = 100.000% kept HN PHE 60 - HB3 LEU 71 16.43 +/- 0.47 0.005% * 0.0528% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 22.81 +/- 0.56 0.001% * 0.3687% (0.95 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 21.85 +/- 0.46 0.001% * 0.2051% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 19.83 +/- 0.46 0.001% * 0.1084% (0.28 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 3.33, residual support = 126.7: O HB2 LEU 71 - HG LEU 71 2.48 +/- 0.07 98.242% * 96.3483% (0.97 3.33 126.65) = 99.997% kept HB VAL 41 - HG LEU 71 6.59 +/- 1.11 0.503% * 0.2914% (0.49 0.02 2.75) = 0.002% HB2 LEU 71 - HG13 ILE 19 5.86 +/- 0.64 0.740% * 0.0828% (0.14 0.02 0.02) = 0.001% HB3 GLN 17 - HG13 ILE 19 6.49 +/- 0.76 0.395% * 0.0418% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 9.41 +/- 1.06 0.042% * 0.2914% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 12.84 +/- 0.68 0.005% * 0.5869% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 9.30 +/- 1.12 0.049% * 0.0418% (0.07 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 13.08 +/- 0.65 0.005% * 0.4113% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 16.03 +/- 1.14 0.002% * 0.5987% (1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.81 +/- 0.37 0.009% * 0.0841% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 15.19 +/- 0.59 0.002% * 0.2042% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.39 +/- 0.15 0.004% * 0.0590% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 19.72 +/- 0.91 0.000% * 0.5527% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 17.33 +/- 0.32 0.001% * 0.0792% (0.13 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 18.90 +/- 0.81 0.001% * 0.0858% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 17.21 +/- 1.01 0.001% * 0.0293% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 22.23 +/- 0.96 0.000% * 0.0924% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 25.53 +/- 0.93 0.000% * 0.0924% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 22.98 +/- 0.24 0.000% * 0.0132% (0.02 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 23.17 +/- 0.82 0.000% * 0.0132% (0.02 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2873 (8.14, 0.96, 23.45 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.86, residual support = 126.7: HN LEU 71 - QD2 LEU 71 3.68 +/- 0.12 99.907% * 99.6582% (0.87 5.86 126.65) = 100.000% kept HN THR 26 - QD2 LEU 71 12.12 +/- 0.35 0.083% * 0.0978% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 19.92 +/- 0.38 0.004% * 0.1909% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 18.82 +/- 0.37 0.006% * 0.0531% (0.14 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 4.31, residual support = 12.9: HN PHE 72 - QD2 LEU 71 3.17 +/- 0.10 99.979% * 99.4696% (0.73 4.31 12.92) = 100.000% kept HN LEU 104 - QD2 LEU 71 13.04 +/- 0.22 0.021% * 0.5304% (0.84 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.19, residual support = 26.5: O HN LEU 73 - HA PHE 72 2.22 +/- 0.02 71.321% * 77.7693% (0.61 4.51 28.72) = 90.102% kept HN VAL 42 - HA PHE 72 2.62 +/- 0.16 27.935% * 21.8108% (0.61 1.27 5.94) = 9.897% kept HN ILE 19 - HA PHE 72 4.76 +/- 0.12 0.743% * 0.0754% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.73 +/- 0.30 0.001% * 0.3446% (0.61 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 4.5, residual support = 80.1: O HN PHE 72 - HA PHE 72 2.90 +/- 0.01 99.972% * 99.9048% (0.71 4.50 80.13) = 100.000% kept HN LEU 104 - HA PHE 72 11.34 +/- 0.25 0.028% * 0.0952% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.45, support = 0.0191, residual support = 22.4: HG LEU 73 - HA PHE 72 4.44 +/- 0.76 77.645% * 6.0849% (0.37 0.02 28.72) = 67.526% kept HG12 ILE 19 - HA PHE 72 6.71 +/- 0.89 11.231% * 12.0644% (0.74 0.02 0.02) = 19.366% kept HB3 LEU 67 - HA PHE 72 7.16 +/- 0.29 5.428% * 10.8437% (0.66 0.02 35.15) = 8.413% kept HB3 LYS+ 74 - HA PHE 72 8.04 +/- 0.24 2.524% * 5.1393% (0.31 0.02 0.02) = 1.854% QB ALA 61 - HA PHE 72 10.15 +/- 0.39 0.731% * 12.0644% (0.74 0.02 0.02) = 1.260% QB LEU 98 - HA PHE 72 8.77 +/- 0.25 1.674% * 2.4739% (0.15 0.02 0.02) = 0.592% QG LYS+ 66 - HA PHE 72 11.38 +/- 0.63 0.355% * 8.5871% (0.52 0.02 0.02) = 0.435% QB ALA 110 - HA PHE 72 13.48 +/- 0.38 0.118% * 12.3904% (0.76 0.02 0.02) = 0.208% HG LEU 80 - HA PHE 72 13.93 +/- 0.57 0.091% * 12.4733% (0.76 0.02 0.02) = 0.162% HB2 LEU 80 - HA PHE 72 14.27 +/- 0.52 0.087% * 7.5823% (0.46 0.02 0.02) = 0.094% HD3 LYS+ 121 - HA PHE 72 14.31 +/- 0.94 0.082% * 5.6046% (0.34 0.02 0.02) = 0.066% HG2 LYS+ 102 - HA PHE 72 17.11 +/- 1.21 0.035% * 4.6918% (0.29 0.02 0.02) = 0.024% Distance limit 3.83 A violated in 9 structures by 0.44 A, eliminated. Peak unassigned. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.804, support = 0.0196, residual support = 28.2: QD2 LEU 73 - HB2 PHE 72 4.34 +/- 0.12 94.544% * 25.5964% (0.82 0.02 28.72) = 98.151% kept QG1 VAL 41 - HB2 PHE 72 8.38 +/- 0.40 1.934% * 8.9075% (0.28 0.02 0.02) = 0.699% QG1 VAL 43 - HB2 PHE 72 7.77 +/- 0.26 2.967% * 5.1678% (0.17 0.02 0.02) = 0.622% QD1 ILE 56 - HB2 PHE 72 11.60 +/- 0.34 0.262% * 25.2013% (0.81 0.02 0.02) = 0.268% HG LEU 31 - HB2 PHE 72 11.72 +/- 0.49 0.255% * 23.4194% (0.75 0.02 0.02) = 0.242% HG3 LYS+ 121 - HB2 PHE 72 16.10 +/- 0.51 0.037% * 11.7075% (0.37 0.02 0.02) = 0.018% Distance limit 4.03 A violated in 20 structures by 0.31 A, eliminated. Peak unassigned. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.49, residual support = 38.9: T QB ALA 64 - HB2 PHE 72 3.07 +/- 0.26 99.991% * 99.8593% (0.84 2.49 38.89) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.70 +/- 0.27 0.009% * 0.1407% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.18, residual support = 26.2: QD2 LEU 73 - HB3 PHE 72 4.29 +/- 0.11 35.202% * 93.1669% (0.72 5.64 28.72) = 90.565% kept QG2 VAL 18 - HB3 PHE 72 3.91 +/- 0.08 61.206% * 5.5681% (0.33 0.75 2.25) = 9.411% kept QG1 VAL 43 - HB3 PHE 72 6.84 +/- 0.25 2.189% * 0.2400% (0.53 0.02 0.02) = 0.015% QG1 VAL 41 - HB3 PHE 72 8.22 +/- 0.51 0.770% * 0.3168% (0.69 0.02 0.02) = 0.007% HG LEU 31 - HB3 PHE 72 11.27 +/- 0.48 0.111% * 0.3742% (0.82 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 9.43 +/- 0.72 0.358% * 0.1100% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 10.53 +/- 0.32 0.164% * 0.2240% (0.49 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.49, residual support = 38.9: T QB ALA 64 - HB3 PHE 72 3.60 +/- 0.19 99.920% * 99.7539% (0.63 2.49 38.89) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.98 +/- 0.51 0.080% * 0.2461% (0.19 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 0.75, residual support = 2.25: T HA VAL 18 - HB2 PHE 72 2.08 +/- 0.12 99.850% * 81.3179% (0.47 0.75 2.25) = 99.996% kept HA VAL 70 - HB2 PHE 72 7.34 +/- 0.08 0.055% * 3.7543% (0.82 0.02 43.01) = 0.003% HA1 GLY 16 - HB2 PHE 72 6.79 +/- 0.23 0.090% * 1.0649% (0.23 0.02 0.02) = 0.001% HA LYS+ 33 - HB2 PHE 72 13.72 +/- 0.38 0.001% * 2.9271% (0.64 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.52 +/- 0.45 0.001% * 2.3231% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 14.51 +/- 0.21 0.001% * 2.3231% (0.51 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 17.30 +/- 0.42 0.000% * 3.7543% (0.82 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 21.27 +/- 0.55 0.000% * 1.8644% (0.41 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 18.05 +/- 0.41 0.000% * 0.6708% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 0.75, residual support = 2.24: HA VAL 18 - HB3 PHE 72 2.82 +/- 0.20 99.656% * 64.8396% (0.15 0.75 2.25) = 99.966% kept HA1 GLY 16 - HB3 PHE 72 8.36 +/- 0.23 0.153% * 7.1692% (0.63 0.02 0.02) = 0.017% HA VAL 70 - HB3 PHE 72 8.27 +/- 0.04 0.170% * 5.9882% (0.53 0.02 43.01) = 0.016% HB2 SER 37 - HB3 PHE 72 14.48 +/- 0.42 0.006% * 9.6774% (0.85 0.02 0.02) = 0.001% T HA LYS+ 33 - HB3 PHE 72 14.39 +/- 0.32 0.006% * 3.0473% (0.27 0.02 0.02) = 0.000% HA GLN 116 - HB3 PHE 72 16.54 +/- 0.42 0.003% * 5.9882% (0.53 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PHE 72 14.69 +/- 0.21 0.005% * 1.9538% (0.17 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 20.06 +/- 0.53 0.001% * 1.3362% (0.12 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.67, residual support = 80.1: O T QD PHE 72 - HB3 PHE 72 2.38 +/- 0.06 99.527% * 99.4741% (0.87 4.67 80.13) = 99.999% kept HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.455% * 0.1318% (0.27 0.02 80.13) = 0.001% T QE PHE 45 - HB3 PHE 72 9.99 +/- 0.18 0.018% * 0.3941% (0.80 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.71, residual support = 80.1: O T QD PHE 72 - HB2 PHE 72 2.75 +/- 0.03 98.907% * 99.3388% (0.83 3.71 80.13) = 99.998% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 1.073% * 0.1657% (0.26 0.02 80.13) = 0.002% QE PHE 45 - HB2 PHE 72 11.35 +/- 0.17 0.020% * 0.4956% (0.77 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 4.04, residual support = 80.1: O HN PHE 72 - HB2 PHE 72 2.14 +/- 0.03 99.999% * 99.7047% (0.79 4.04 80.13) = 100.000% kept HN LEU 104 - HB2 PHE 72 13.96 +/- 0.27 0.001% * 0.2953% (0.47 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.953, support = 0.0199, residual support = 5.17: HG3 GLN 30 - HA LEU 73 3.93 +/- 0.06 78.917% * 13.3017% (0.99 0.02 5.19) = 82.569% kept HB2 GLN 30 - HA LEU 73 4.96 +/- 0.16 19.957% * 10.7462% (0.80 0.02 5.19) = 16.869% kept HB2 GLN 17 - HA LEU 73 8.82 +/- 0.24 0.629% * 6.5324% (0.49 0.02 0.02) = 0.323% QB GLU- 15 - HA LEU 73 10.17 +/- 0.53 0.279% * 6.5324% (0.49 0.02 0.02) = 0.143% HB3 PRO 68 - HA LEU 73 14.17 +/- 0.71 0.038% * 11.6413% (0.87 0.02 0.02) = 0.035% HB2 PRO 93 - HA LEU 73 12.02 +/- 0.24 0.098% * 2.9879% (0.22 0.02 0.02) = 0.023% HB3 GLU- 25 - HA LEU 73 13.27 +/- 0.45 0.055% * 4.1422% (0.31 0.02 0.02) = 0.018% HB3 GLU- 100 - HA LEU 73 17.97 +/- 0.72 0.009% * 11.6413% (0.87 0.02 0.02) = 0.008% HB ILE 119 - HA LEU 73 20.07 +/- 0.42 0.005% * 10.7462% (0.80 0.02 0.02) = 0.004% HB VAL 108 - HA LEU 73 18.97 +/- 0.34 0.006% * 7.5980% (0.57 0.02 0.02) = 0.004% HB2 LYS+ 111 - HA LEU 73 20.55 +/- 0.44 0.004% * 7.5980% (0.57 0.02 0.02) = 0.002% HB2 ARG+ 54 - HA LEU 73 20.88 +/- 0.40 0.004% * 6.5324% (0.49 0.02 0.02) = 0.002% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.93, residual support = 46.1: O HN LYS+ 74 - HA LEU 73 2.35 +/- 0.08 99.977% * 98.8376% (0.69 5.93 46.15) = 100.000% kept HN THR 46 - HA LEU 73 9.57 +/- 0.23 0.022% * 0.1349% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 21.13 +/- 1.88 0.000% * 0.4684% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.71 +/- 0.26 0.000% * 0.4842% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 16.93 +/- 0.19 0.001% * 0.0749% (0.15 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2889 (8.96, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 6.43, residual support = 154.9: O HN LEU 73 - HA LEU 73 2.93 +/- 0.00 52.327% * 93.3353% (0.80 6.69 163.78) = 94.433% kept HN ILE 19 - HA LEU 73 3.00 +/- 0.23 47.124% * 6.1063% (0.18 2.00 4.11) = 5.564% kept HN VAL 42 - HA LEU 73 6.29 +/- 0.19 0.547% * 0.2792% (0.80 0.02 3.00) = 0.003% HN LYS+ 106 - HA LEU 73 16.71 +/- 0.25 0.002% * 0.2792% (0.80 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2890 (8.97, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 6.49, residual support = 163.8: O HN LEU 73 - HB2 LEU 73 2.81 +/- 0.25 98.645% * 98.8852% (0.38 6.49 163.78) = 99.996% kept HN VAL 42 - HB2 LEU 73 5.80 +/- 0.35 1.351% * 0.3047% (0.38 0.02 3.00) = 0.004% HN LYS+ 106 - HB2 LEU 73 14.88 +/- 0.48 0.005% * 0.8101% (1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 8.46: HA VAL 43 - HB2 LEU 73 2.74 +/- 0.46 99.891% * 97.5867% (0.80 2.00 8.46) = 99.999% kept T HA HIS 22 - HB2 LEU 73 10.25 +/- 0.58 0.101% * 1.2187% (1.00 0.02 0.02) = 0.001% HA ASN 69 - HB2 LEU 73 14.17 +/- 0.19 0.008% * 1.1946% (0.98 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.74, residual support = 46.1: HN LYS+ 74 - HB3 LEU 73 2.94 +/- 0.25 99.984% * 97.6224% (0.25 5.74 46.15) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.01 +/- 0.26 0.015% * 0.5613% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.34 +/- 0.43 0.001% * 1.0434% (0.76 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 22.43 +/- 2.14 0.001% * 0.7730% (0.57 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.755, support = 4.5, residual support = 163.9: HN LEU 73 - HG LEU 73 3.13 +/- 0.73 54.089% * 89.6326% (0.80 4.41 163.78) = 93.879% kept HN ILE 19 - HG12 ILE 19 3.31 +/- 0.19 36.374% * 8.6292% (0.06 5.95 166.90) = 6.078% kept HN VAL 42 - HG LEU 73 4.74 +/- 1.00 4.374% * 0.4062% (0.80 0.02 3.00) = 0.034% HN VAL 42 - HG LEU 40 5.59 +/- 1.11 3.106% * 0.0757% (0.15 0.02 1.30) = 0.005% HN ILE 19 - HG LEU 73 6.08 +/- 0.28 1.085% * 0.0888% (0.18 0.02 4.11) = 0.002% HN LEU 73 - HG12 ILE 19 6.81 +/- 0.86 0.640% * 0.1327% (0.26 0.02 4.11) = 0.002% HN VAL 42 - HG12 ILE 19 8.71 +/- 1.04 0.142% * 0.1327% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 9.32 +/- 1.05 0.081% * 0.0757% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.84 +/- 0.49 0.032% * 0.0757% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.18 +/- 0.99 0.003% * 0.4062% (0.80 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.76 +/- 0.57 0.017% * 0.0494% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 11.38 +/- 0.40 0.022% * 0.0113% (0.02 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 14.92 +/- 0.64 0.004% * 0.0494% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.60 +/- 1.08 0.012% * 0.0166% (0.03 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.71 +/- 0.62 0.011% * 0.0108% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.35 +/- 0.93 0.001% * 0.1327% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 20.59 +/- 0.58 0.001% * 0.0494% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 16.21 +/- 1.28 0.003% * 0.0113% (0.02 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 16.41 +/- 1.26 0.002% * 0.0113% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 18.12 +/- 1.27 0.001% * 0.0025% (0.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2894 (8.13, 1.44, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.293, support = 0.0196, residual support = 0.0196: HN LEU 71 - HG LEU 73 6.88 +/- 0.59 23.862% * 15.0226% (0.28 0.02 0.02) = 46.941% kept HN LEU 71 - HG LEU 40 6.15 +/- 0.83 46.356% * 2.8008% (0.05 0.02 0.02) = 17.002% kept HN THR 26 - HG LEU 73 10.51 +/- 1.21 2.770% * 45.1304% (0.84 0.02 0.02) = 16.372% kept HN THR 26 - HG LEU 80 7.48 +/- 0.52 15.080% * 5.4916% (0.10 0.02 0.02) = 10.845% kept HN LEU 71 - HG12 ILE 19 8.18 +/- 0.97 10.802% * 4.9061% (0.09 0.02 0.02) = 6.940% kept HN THR 26 - HG12 ILE 19 11.67 +/- 0.22 0.952% * 14.7389% (0.27 0.02 0.02) = 1.837% HN THR 26 - HG LEU 40 19.88 +/- 0.98 0.037% * 8.4139% (0.16 0.02 0.02) = 0.040% HN LEU 71 - HG LEU 80 17.58 +/- 0.55 0.083% * 1.8280% (0.03 0.02 0.02) = 0.020% HN LEU 71 - HG LEU 115 19.01 +/- 1.21 0.052% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 27.68 +/- 1.09 0.005% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.98, residual support = 163.7: HN LEU 73 - QD2 LEU 73 2.47 +/- 0.21 90.005% * 98.7032% (0.38 7.99 163.78) = 99.972% kept HN VAL 42 - QD2 LEU 73 3.61 +/- 0.24 9.701% * 0.2472% (0.38 0.02 3.00) = 0.027% HN LYS+ 106 - HG3 LYS+ 121 6.98 +/- 0.91 0.284% * 0.2241% (0.34 0.02 0.02) = 0.001% HN LYS+ 106 - QD2 LEU 73 13.49 +/- 0.57 0.004% * 0.6571% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 13.08 +/- 0.71 0.005% * 0.0843% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 15.81 +/- 0.68 0.001% * 0.0843% (0.13 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2897 (8.50, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 6.06, residual support = 46.1: HN LYS+ 74 - QD2 LEU 73 3.98 +/- 0.06 99.857% * 96.8944% (0.25 6.06 46.15) = 99.999% kept HN ASP- 78 - QD2 LEU 73 13.27 +/- 0.33 0.075% * 0.5275% (0.41 0.02 0.02) = 0.000% HN MET 11 - QD2 LEU 73 16.87 +/- 1.60 0.021% * 0.7264% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QD2 LEU 73 18.20 +/- 0.51 0.011% * 0.9806% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.75 +/- 0.69 0.027% * 0.3344% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.06 +/- 0.67 0.006% * 0.1091% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 25.68 +/- 0.73 0.001% * 0.1799% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 31.66 +/- 1.64 0.000% * 0.2477% (0.19 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.77, residual support = 176.1: O HN LYS+ 74 - HB2 LYS+ 74 3.00 +/- 0.16 99.957% * 97.6375% (0.20 5.77 176.06) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 11.19 +/- 0.24 0.041% * 0.5577% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.50 +/- 0.44 0.002% * 1.0367% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 22.95 +/- 2.12 0.001% * 0.7680% (0.45 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 0.0198, residual support = 26.8: HN VAL 75 - HB3 LYS+ 74 4.29 +/- 0.15 99.472% * 23.3279% (0.41 0.02 27.08) = 98.915% kept HN ASP- 78 - HB3 LYS+ 74 10.35 +/- 0.30 0.512% * 49.2209% (0.87 0.02 0.02) = 1.074% HN LYS+ 112 - HB3 LYS+ 74 19.65 +/- 0.31 0.011% * 17.5137% (0.31 0.02 0.02) = 0.008% HN MET 11 - HB3 LYS+ 74 23.17 +/- 2.29 0.005% * 9.9375% (0.18 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 16 structures by 0.25 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.67, residual support = 27.1: HN VAL 75 - HG2 LYS+ 74 3.50 +/- 0.40 99.642% * 99.5064% (0.84 5.67 27.08) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 9.05 +/- 1.01 0.339% * 0.4120% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 16.73 +/- 0.48 0.010% * 0.0375% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 17.15 +/- 0.39 0.009% * 0.0440% (0.10 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.335, residual support = 0.335: QG1 VAL 75 - HA THR 77 3.76 +/- 0.55 99.976% * 95.5857% (0.84 0.34 0.34) = 99.999% kept QD1 LEU 115 - HA THR 77 16.17 +/- 0.36 0.024% * 4.4143% (0.65 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 4 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 37.2: O HN ASP- 78 - HB3 ASP- 78 2.65 +/- 0.42 99.960% * 99.5225% (0.95 3.95 37.24) = 100.000% kept HN VAL 75 - HB3 ASP- 78 10.01 +/- 0.48 0.040% * 0.4775% (0.90 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.93, residual support = 37.2: O HN ASP- 78 - HB2 ASP- 78 2.44 +/- 0.35 99.974% * 99.6170% (0.95 4.93 37.24) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.96 +/- 0.41 0.026% * 0.3830% (0.90 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2904 (2.14, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 53.6: O T HB3 GLU- 79 - HA GLU- 79 2.81 +/- 0.18 99.991% * 98.5582% (1.00 4.15 53.62) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 15.11 +/- 0.58 0.004% * 0.2884% (0.61 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 17.73 +/- 0.46 0.002% * 0.3807% (0.80 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 17.00 +/- 0.78 0.002% * 0.1955% (0.41 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 23.26 +/- 0.45 0.000% * 0.4713% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 28.38 +/- 0.36 0.000% * 0.1059% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 53.6: O QG GLU- 79 - HB3 GLU- 79 2.39 +/- 0.15 99.992% * 97.6797% (0.98 3.44 53.62) = 100.000% kept QG GLU- 79 - HB2 GLN 90 15.41 +/- 0.50 0.002% * 0.2113% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 18.08 +/- 1.81 0.001% * 0.4433% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 12.89 +/- 0.59 0.004% * 0.0480% (0.08 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 18.77 +/- 0.40 0.000% * 0.1291% (0.22 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 18.42 +/- 0.58 0.001% * 0.0886% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 21.69 +/- 0.65 0.000% * 0.2385% (0.41 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 20.81 +/- 0.75 0.000% * 0.1220% (0.21 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 23.65 +/- 1.27 0.000% * 0.1647% (0.28 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 27.45 +/- 0.99 0.000% * 0.3984% (0.69 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 27.69 +/- 0.45 0.000% * 0.3284% (0.57 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 25.43 +/- 1.22 0.000% * 0.1480% (0.26 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.982, support = 2.24, residual support = 5.31: HB2 ASP- 76 - HB3 GLU- 79 2.80 +/- 0.45 93.846% * 46.4763% (1.00 2.17 4.62) = 93.157% kept HB2 ASP- 78 - HB3 GLU- 79 5.30 +/- 1.01 6.125% * 52.3075% (0.76 3.19 14.71) = 6.843% kept HB2 ASP- 78 - HB2 GLN 90 13.38 +/- 0.64 0.010% * 0.1219% (0.28 0.02 0.02) = 0.000% HB2 ASP- 76 - HB2 GLN 90 15.33 +/- 0.43 0.005% * 0.1592% (0.37 0.02 0.02) = 0.000% T HB2 ASN 28 - HB3 GLU- 79 14.13 +/- 0.88 0.009% * 0.0752% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 17.99 +/- 1.69 0.002% * 0.1071% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 27.20 +/- 0.68 0.000% * 0.4145% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 25.67 +/- 0.70 0.000% * 0.0850% (0.20 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 22.37 +/- 0.67 0.001% * 0.0279% (0.07 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 30.08 +/- 0.82 0.000% * 0.1540% (0.36 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 24.57 +/- 1.07 0.000% * 0.0398% (0.09 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 25.56 +/- 0.72 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 53.6: O T HA GLU- 79 - HB3 GLU- 79 2.81 +/- 0.18 98.768% * 96.1932% (0.80 4.15 53.62) = 99.999% kept HA SER 85 - HB2 GLN 90 6.63 +/- 0.76 0.757% * 0.0665% (0.11 0.02 0.02) = 0.001% HB THR 77 - HB3 GLU- 79 7.76 +/- 0.14 0.241% * 0.1789% (0.31 0.02 0.02) = 0.000% HB THR 77 - HB2 GLN 90 8.12 +/- 0.41 0.180% * 0.0665% (0.11 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.35 +/- 0.38 0.016% * 0.1789% (0.31 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 15.81 +/- 0.67 0.003% * 0.5483% (0.95 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.91 +/- 0.41 0.012% * 0.1445% (0.25 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 17.69 +/- 0.55 0.002% * 0.5681% (0.98 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.13 +/- 0.68 0.005% * 0.2037% (0.35 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 15.11 +/- 0.58 0.004% * 0.1724% (0.30 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.54 +/- 0.36 0.009% * 0.0537% (0.09 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 19.60 +/- 0.65 0.001% * 0.2111% (0.36 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 17.68 +/- 0.74 0.002% * 0.0885% (0.15 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 25.11 +/- 0.77 0.000% * 0.5027% (0.87 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 22.25 +/- 0.71 0.000% * 0.2383% (0.41 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 21.93 +/- 0.75 0.000% * 0.0599% (0.10 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 26.95 +/- 0.66 0.000% * 0.1868% (0.32 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 29.19 +/- 0.44 0.000% * 0.1611% (0.28 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 30.05 +/- 2.47 0.000% * 0.1290% (0.22 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 39.40 +/- 1.90 0.000% * 0.0479% (0.08 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.97, residual support = 87.2: O T HA GLN 90 - HB2 GLN 90 2.69 +/- 0.23 94.851% * 92.1948% (0.27 3.97 87.19) = 99.981% kept HA ALA 91 - HB2 GLN 90 4.82 +/- 0.66 5.085% * 0.3116% (0.18 0.02 33.11) = 0.018% HA TRP 27 - HB3 GLU- 79 10.98 +/- 0.80 0.027% * 0.4791% (0.28 0.02 0.02) = 0.000% T HA GLN 90 - HB3 GLU- 79 13.11 +/- 0.32 0.008% * 1.2513% (0.73 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 12.33 +/- 0.64 0.013% * 0.4142% (0.24 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 13.16 +/- 0.61 0.008% * 0.5348% (0.31 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 14.79 +/- 0.31 0.004% * 0.8388% (0.49 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 17.96 +/- 0.28 0.001% * 1.4393% (0.84 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.75 +/- 0.38 0.001% * 1.1147% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.21 +/- 0.51 0.000% * 0.9066% (0.53 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.02 +/- 0.66 0.001% * 0.3369% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 19.49 +/- 0.44 0.001% * 0.1780% (0.10 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.95, residual support = 4.62: HB2 ASP- 76 - HB2 GLU- 79 2.85 +/- 0.46 97.016% * 97.6451% (1.00 1.95 4.62) = 99.976% kept HB2 ASP- 78 - HB2 GLU- 79 5.60 +/- 0.65 2.968% * 0.7653% (0.76 0.02 14.71) = 0.024% HB2 ASN 28 - HB2 GLU- 79 13.79 +/- 0.95 0.013% * 0.1754% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 17.75 +/- 1.53 0.003% * 0.2497% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 27.00 +/- 0.98 0.000% * 0.9664% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 25.66 +/- 0.72 0.000% * 0.1982% (0.20 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2910 (8.07, 2.31, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.02, residual support = 45.5: HN LEU 80 - HB2 GLU- 79 2.49 +/- 0.69 99.947% * 98.4136% (0.61 5.02 45.51) = 100.000% kept HN SER 85 - HB2 GLU- 79 9.87 +/- 0.59 0.044% * 0.3145% (0.49 0.02 0.02) = 0.000% HN CYSS 53 - HB2 GLU- 79 14.70 +/- 0.40 0.007% * 0.2425% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.17 +/- 0.88 0.002% * 0.5604% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.12 +/- 0.86 0.001% * 0.4691% (0.73 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.18, residual support = 45.5: HN LEU 80 - HB3 GLU- 79 2.76 +/- 0.64 99.720% * 97.7621% (0.61 5.18 45.51) = 100.000% kept HN SER 85 - HB2 GLN 90 8.93 +/- 0.67 0.184% * 0.1126% (0.18 0.02 0.02) = 0.000% HN SER 85 - HB3 GLU- 79 10.08 +/- 0.49 0.060% * 0.3031% (0.49 0.02 0.02) = 0.000% HN CYSS 53 - HB3 GLU- 79 14.50 +/- 0.52 0.010% * 0.2337% (0.38 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 13.82 +/- 0.44 0.012% * 0.1403% (0.23 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 17.49 +/- 0.92 0.002% * 0.5402% (0.87 0.02 0.02) = 0.000% HN CYSS 53 - HB2 GLN 90 14.23 +/- 0.55 0.009% * 0.0868% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 19.41 +/- 0.83 0.001% * 0.4522% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.45 +/- 0.77 0.000% * 0.2007% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 24.35 +/- 0.63 0.000% * 0.1680% (0.27 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.56, residual support = 87.2: O HN GLN 90 - HB2 GLN 90 3.10 +/- 0.45 99.265% * 95.2168% (0.23 5.56 87.19) = 99.997% kept HN GLY 109 - HB2 GLN 90 7.99 +/- 0.58 0.458% * 0.5066% (0.33 0.02 0.02) = 0.002% HE1 HIS 22 - HB3 GLU- 79 9.02 +/- 1.22 0.254% * 0.2346% (0.15 0.02 0.02) = 0.001% HN GLN 90 - HB3 GLU- 79 14.60 +/- 0.29 0.012% * 0.9220% (0.61 0.02 0.02) = 0.000% HN GLY 109 - HB3 GLU- 79 16.28 +/- 0.33 0.006% * 1.3633% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 18.05 +/- 0.76 0.003% * 0.4523% (0.30 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 23.60 +/- 0.69 0.001% * 1.2173% (0.80 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 22.63 +/- 1.59 0.001% * 0.0872% (0.06 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.78, residual support = 45.5: HN LEU 80 - QG GLU- 79 3.56 +/- 0.04 99.704% * 98.3348% (0.61 4.78 45.51) = 99.999% kept HN SER 85 - QG GLU- 79 9.64 +/- 0.13 0.255% * 0.3301% (0.49 0.02 0.02) = 0.001% HN GLN 32 - QG GLU- 79 15.43 +/- 0.51 0.015% * 0.5882% (0.87 0.02 0.02) = 0.000% HN CYSS 53 - QG GLU- 79 15.03 +/- 0.23 0.018% * 0.2545% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.53 +/- 0.53 0.007% * 0.4924% (0.73 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.13, residual support = 45.5: O HN LEU 80 - HA GLU- 79 3.64 +/- 0.00 99.664% * 96.9975% (0.28 5.13 45.51) = 99.996% kept HN SER 85 - HA GLU- 79 9.44 +/- 0.13 0.328% * 1.1356% (0.84 0.02 0.02) = 0.004% HN GLN 32 - HA GLU- 79 19.01 +/- 0.46 0.005% * 1.3566% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 21.27 +/- 0.44 0.003% * 0.5103% (0.38 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.06 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.637, support = 4.17, residual support = 80.2: O HB2 LEU 80 - QD2 LEU 80 2.35 +/- 0.41 38.675% * 65.2268% (0.87 3.75 80.20) = 56.126% kept O HG LEU 80 - QD2 LEU 80 2.10 +/- 0.02 61.181% * 32.2318% (0.34 4.71 80.20) = 43.873% kept HB3 LYS+ 74 - QD2 LEU 80 6.87 +/- 0.41 0.052% * 0.3932% (0.98 0.02 0.02) = 0.000% T HB3 LEU 73 - QD2 LEU 80 6.38 +/- 0.47 0.081% * 0.1000% (0.25 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.37 +/- 0.51 0.002% * 0.3871% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 10.58 +/- 0.36 0.004% * 0.1798% (0.45 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 12.25 +/- 0.58 0.002% * 0.1238% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 13.04 +/- 0.96 0.001% * 0.1505% (0.38 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.13 +/- 0.54 0.001% * 0.1505% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 17.41 +/- 1.62 0.000% * 0.3065% (0.76 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 14.19 +/- 0.61 0.001% * 0.0794% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 20.14 +/- 0.58 0.000% * 0.3871% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.01 +/- 1.11 0.000% * 0.1238% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 18.93 +/- 1.11 0.000% * 0.0893% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.58 +/- 0.65 0.000% * 0.0702% (0.18 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.949, support = 3.96, residual support = 32.5: HA THR 23 - QD2 LEU 80 2.86 +/- 0.27 73.880% * 36.8630% (0.99 3.00 8.11) = 66.108% kept HA LEU 80 - QD2 LEU 80 3.59 +/- 0.39 22.276% * 62.6472% (0.87 5.82 80.20) = 33.875% kept HB THR 23 - QD2 LEU 80 4.68 +/- 0.19 3.719% * 0.1801% (0.73 0.02 8.11) = 0.016% HA ASP- 78 - QD2 LEU 80 8.25 +/- 0.28 0.123% * 0.1986% (0.80 0.02 0.02) = 0.001% HA ASP- 105 - QD2 LEU 80 17.76 +/- 0.63 0.001% * 0.1112% (0.45 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.472, support = 3.03, residual support = 9.4: HN THR 23 - QD2 LEU 80 3.14 +/- 0.33 88.263% * 23.7559% (0.41 3.02 8.11) = 82.206% kept HE3 TRP 27 - QD2 LEU 80 4.83 +/- 0.29 7.746% * 40.7094% (0.92 2.30 9.40) = 12.363% kept HN LYS+ 81 - QD2 LEU 80 5.53 +/- 0.34 3.960% * 34.9793% (0.38 4.87 28.95) = 5.430% kept QE PHE 95 - QD2 LEU 80 12.57 +/- 0.64 0.024% * 0.1716% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.44 +/- 0.55 0.003% * 0.3320% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 17.78 +/- 0.43 0.003% * 0.0518% (0.14 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.16, residual support = 11.0: HN VAL 24 - QD2 LEU 80 2.85 +/- 0.25 99.940% * 99.5462% (0.31 3.16 10.95) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.19 +/- 0.53 0.060% * 0.4538% (0.22 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2919 (7.32, 0.56, 25.66 ppm): 12 chemical-shift based assignments, quality = 0.251, support = 3.17, residual support = 21.7: HN LYS+ 81 - QD1 LEU 80 4.04 +/- 0.39 40.449% * 69.1286% (0.24 4.08 28.95) = 65.280% kept HN THR 23 - QD1 LEU 80 3.94 +/- 0.78 54.790% * 27.0879% (0.27 1.46 8.11) = 34.649% kept HE3 TRP 27 - QD1 LEU 80 7.06 +/- 0.74 2.263% * 0.8344% (0.60 0.02 9.40) = 0.044% HE3 TRP 27 - QD2 LEU 98 6.49 +/- 0.48 2.265% * 0.4783% (0.34 0.02 0.02) = 0.025% QE PHE 95 - QD2 LEU 98 10.74 +/- 0.47 0.101% * 0.2323% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 13.77 +/- 0.48 0.022% * 0.4052% (0.29 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 12.36 +/- 0.36 0.042% * 0.2130% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 13.54 +/- 0.28 0.024% * 0.1945% (0.14 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 18.11 +/- 0.48 0.004% * 0.7841% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 17.30 +/- 0.52 0.006% * 0.4494% (0.32 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 13.00 +/- 0.59 0.033% * 0.0701% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 19.80 +/- 0.66 0.003% * 0.1223% (0.09 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 4.87, residual support = 101.0: HN LYS+ 81 - QG LYS+ 81 2.29 +/- 0.35 99.953% * 98.5399% (0.87 4.87 100.96) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.67 +/- 0.27 0.025% * 0.1002% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.75 +/- 0.34 0.007% * 0.2092% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.97 +/- 0.29 0.002% * 0.2455% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 12.59 +/- 0.71 0.005% * 0.0540% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 15.26 +/- 0.53 0.002% * 0.1175% (0.25 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 17.03 +/- 0.61 0.001% * 0.1751% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.73 +/- 1.47 0.003% * 0.0460% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.82 +/- 0.35 0.000% * 0.1938% (0.42 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.23 +/- 1.64 0.000% * 0.0891% (0.19 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 16.92 +/- 0.84 0.001% * 0.0385% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 16.99 +/- 0.75 0.001% * 0.0302% (0.06 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 18.29 +/- 0.63 0.001% * 0.0139% (0.03 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 24.06 +/- 0.31 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.12 +/- 0.54 0.000% * 0.0838% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2921 (8.00, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 0.752, residual support = 1.5: HN GLU- 79 - QG LYS+ 81 3.45 +/- 0.19 99.581% * 93.9246% (0.65 0.75 1.50) = 99.997% kept HN THR 94 - QG LYS+ 81 10.85 +/- 0.56 0.121% * 0.9624% (0.25 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 33 10.54 +/- 0.84 0.143% * 0.7597% (0.20 0.02 0.02) = 0.001% HN THR 94 - HG2 LYS+ 106 10.85 +/- 1.33 0.138% * 0.2118% (0.05 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.45 +/- 0.30 0.002% * 1.1954% (0.31 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 17.40 +/- 0.61 0.006% * 0.3491% (0.09 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.18 +/- 1.55 0.004% * 0.5494% (0.14 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.55 +/- 0.16 0.001% * 1.5868% (0.41 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 19.48 +/- 0.59 0.003% * 0.4608% (0.12 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.18, residual support = 101.0: O HN LYS+ 81 - QB LYS+ 81 2.41 +/- 0.22 97.475% * 96.8622% (0.38 5.18 100.96) = 99.997% kept QD PHE 55 - HB3 PRO 52 4.86 +/- 0.65 2.421% * 0.0992% (0.10 0.02 0.02) = 0.003% HE3 TRP 27 - QB LYS+ 81 12.32 +/- 0.34 0.006% * 0.9202% (0.92 0.02 0.02) = 0.000% HN THR 23 - QB LYS+ 81 11.12 +/- 0.33 0.011% * 0.4098% (0.41 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 7.97 +/- 0.32 0.083% * 0.0513% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 14.82 +/- 0.33 0.002% * 0.4469% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 18.18 +/- 0.45 0.001% * 0.8647% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 19.98 +/- 0.29 0.000% * 0.1056% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 17.97 +/- 0.27 0.001% * 0.0429% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.84 +/- 0.24 0.000% * 0.1349% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 21.79 +/- 0.50 0.000% * 0.0470% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 22.26 +/- 0.29 0.000% * 0.0155% (0.02 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.26, residual support = 101.0: O HN LYS+ 81 - HA LYS+ 81 2.82 +/- 0.01 99.975% * 99.3537% (0.87 5.26 100.96) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.65 +/- 0.35 0.021% * 0.1951% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.96 +/- 0.21 0.003% * 0.2290% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 18.89 +/- 0.47 0.001% * 0.1633% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 25.79 +/- 0.32 0.000% * 0.0589% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.786, support = 2.1, residual support = 9.66: HA ASP- 78 - QG LYS+ 81 3.20 +/- 0.20 83.712% * 27.7849% (0.98 0.75 0.51) = 67.828% kept HA LEU 80 - QG LYS+ 81 4.37 +/- 0.39 15.758% * 69.9994% (0.38 4.93 28.95) = 32.167% kept HA THR 23 - QG LYS+ 81 8.77 +/- 0.40 0.219% * 0.5777% (0.76 0.02 0.02) = 0.004% HA PHE 45 - QG LYS+ 81 8.81 +/- 0.24 0.200% * 0.1166% (0.15 0.02 0.02) = 0.001% HB THR 23 - QG LYS+ 81 10.88 +/- 0.44 0.059% * 0.1885% (0.25 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 33 15.91 +/- 0.46 0.006% * 0.2766% (0.37 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.08 +/- 1.52 0.025% * 0.0257% (0.03 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 15.42 +/- 0.50 0.007% * 0.0902% (0.12 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 18.55 +/- 0.36 0.002% * 0.1358% (0.18 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 16.23 +/- 0.47 0.005% * 0.0558% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.03 +/- 1.49 0.002% * 0.1630% (0.22 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 23.61 +/- 0.27 0.001% * 0.3547% (0.47 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 19.02 +/- 1.69 0.002% * 0.0624% (0.08 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.85 +/- 1.65 0.001% * 0.1271% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 23.50 +/- 1.67 0.001% * 0.0415% (0.05 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.44, residual support = 33.5: O HN SER 82 - HB3 SER 82 2.61 +/- 0.41 100.000% * 97.2996% (0.41 3.44 33.55) = 100.000% kept HN GLY 16 - HB3 SER 82 25.85 +/- 0.71 0.000% * 1.3502% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 29.25 +/- 0.52 0.000% * 1.3502% (0.98 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2927 (6.62, 3.99, 61.93 ppm): 12 chemical-shift based assignments, quality = 0.319, support = 3.97, residual support = 18.0: O HN TRP 49 - HA SER 48 3.61 +/- 0.00 36.654% * 59.8270% (0.40 3.86 14.56) = 51.580% kept HN VAL 83 - HB2 SER 82 3.38 +/- 0.24 54.383% * 37.8064% (0.24 4.10 21.67) = 48.361% kept HN CYSS 50 - HA SER 48 4.57 +/- 0.09 8.863% * 0.2787% (0.36 0.02 0.02) = 0.058% HE22 GLN 30 - HA VAL 70 10.57 +/- 1.27 0.080% * 0.0875% (0.11 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 17.00 +/- 0.73 0.003% * 0.5647% (0.72 0.02 0.02) = 0.000% HN CYSS 50 - HB2 SER 82 17.90 +/- 0.63 0.003% * 0.5076% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 14.19 +/- 0.17 0.010% * 0.1012% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 19.17 +/- 0.68 0.002% * 0.2521% (0.32 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 20.44 +/- 0.70 0.001% * 0.1384% (0.18 0.02 0.02) = 0.000% HN CYSS 50 - HA VAL 70 24.75 +/- 0.26 0.000% * 0.1763% (0.23 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 21.68 +/- 0.40 0.001% * 0.0640% (0.08 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.33 +/- 0.28 0.000% * 0.1961% (0.25 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 4.04, residual support = 33.5: O HN SER 82 - HB2 SER 82 2.76 +/- 0.68 99.088% * 95.3099% (0.39 4.04 33.55) = 99.996% kept HN GLY 16 - HA VAL 70 6.78 +/- 0.38 0.894% * 0.3907% (0.32 0.02 0.02) = 0.004% HN SER 82 - HA SER 48 13.50 +/- 0.18 0.014% * 0.2591% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 19.51 +/- 0.47 0.002% * 0.3907% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.35 +/- 0.44 0.001% * 0.6178% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 26.43 +/- 0.64 0.000% * 1.1251% (0.93 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 24.72 +/- 0.34 0.000% * 0.6178% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 29.52 +/- 0.46 0.000% * 1.1251% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 24.15 +/- 0.36 0.000% * 0.1639% (0.14 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 5.08, residual support = 40.2: HN ALA 84 - HB VAL 83 2.72 +/- 0.40 99.995% * 98.7548% (0.44 5.08 40.21) = 100.000% kept HE21 GLN 32 - HB VAL 83 16.40 +/- 1.49 0.003% * 0.7164% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 19.14 +/- 0.60 0.001% * 0.3888% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 20.65 +/- 0.60 0.001% * 0.1399% (0.16 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 87.8: O HN VAL 83 - HB VAL 83 2.35 +/- 0.28 99.997% * 99.2738% (0.65 4.81 87.75) = 100.000% kept HN CYSS 50 - HB VAL 83 15.51 +/- 0.53 0.002% * 0.5682% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 15.27 +/- 0.52 0.002% * 0.1580% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 8.24 +/- 0.16 82.357% * 31.7530% (0.96 0.02 0.02) = 87.835% kept QE PHE 60 - HA ALA 84 11.63 +/- 0.72 10.975% * 16.7431% (0.51 0.02 0.02) = 6.172% kept HD21 ASN 28 - HA ALA 84 13.19 +/- 0.82 5.401% * 30.7120% (0.93 0.02 0.02) = 5.572% kept HN ILE 56 - HA ALA 84 17.74 +/- 0.19 0.836% * 8.8482% (0.27 0.02 0.02) = 0.248% HN LEU 63 - HA ALA 84 19.83 +/- 0.35 0.432% * 11.9438% (0.36 0.02 0.02) = 0.173% Distance limit 3.85 A violated in 20 structures by 4.14 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.322, residual support = 0.322: QE PHE 45 - HA ALA 84 2.36 +/- 0.30 99.996% * 90.7215% (0.81 0.32 0.32) = 100.000% kept QD PHE 72 - HA ALA 84 14.03 +/- 0.22 0.003% * 6.5067% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 17.65 +/- 0.26 0.001% * 2.7718% (0.40 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.29, residual support = 11.8: HB ILE 89 - HA ALA 84 2.68 +/- 0.16 99.997% * 98.3592% (0.91 1.29 11.85) = 100.000% kept QG1 ILE 56 - HA ALA 84 16.16 +/- 0.27 0.002% * 0.7251% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 18.00 +/- 0.40 0.001% * 0.9157% (0.55 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2934 (0.10, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.721, support = 3.38, residual support = 33.0: QG2 VAL 83 - HA ALA 84 3.51 +/- 0.40 75.832% * 47.9198% (0.66 3.56 40.21) = 74.558% kept QD1 ILE 89 - HA ALA 84 4.32 +/- 0.14 23.854% * 51.9824% (0.89 2.87 11.85) = 25.442% kept QD2 LEU 31 - HA ALA 84 8.78 +/- 0.31 0.314% * 0.0978% (0.24 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2935 (-0.06, 3.68, 55.33 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 2.69, residual support = 11.8: HG13 ILE 89 - HA ALA 84 2.73 +/- 0.15 100.000% *100.0000% (0.55 2.69 11.85) = 100.000% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 3.44, residual support = 28.6: QG2 VAL 83 - QB ALA 84 4.08 +/- 0.40 63.489% * 44.7873% (0.66 3.56 40.21) = 59.002% kept QD1 ILE 89 - QB ALA 84 4.52 +/- 0.14 35.844% * 55.1213% (0.89 3.26 11.85) = 40.997% kept T QD2 LEU 31 - QB ALA 84 8.70 +/- 0.25 0.668% * 0.0914% (0.24 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.53, residual support = 11.8: HG13 ILE 89 - QB ALA 84 3.75 +/- 0.11 100.000% *100.0000% (0.55 3.53 11.85) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 0.02, residual support = 0.322: QD PHE 45 - QB ALA 84 2.49 +/- 0.24 99.999% * 73.1356% (0.87 0.02 0.32) = 100.000% kept HD2 HIS 122 - QB ALA 84 18.52 +/- 0.34 0.001% * 14.2817% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 21.27 +/- 0.62 0.000% * 12.5826% (0.15 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.617, support = 0.0198, residual support = 0.0198: HN TRP 49 - QB ALA 84 9.66 +/- 0.11 91.915% * 28.9138% (0.59 0.02 0.02) = 88.362% kept HE22 GLN 30 - QB ALA 84 14.87 +/- 0.43 7.038% * 46.0056% (0.93 0.02 0.02) = 10.765% kept HD22 ASN 69 - QB ALA 84 20.56 +/- 1.00 1.047% * 25.0806% (0.51 0.02 0.02) = 0.873% Distance limit 4.61 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 16.0: O HN SER 85 - QB SER 85 2.20 +/- 0.15 99.982% * 98.6334% (0.99 3.15 16.03) = 100.000% kept HN THR 94 - QB SER 85 11.69 +/- 0.26 0.005% * 0.1406% (0.22 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 12.21 +/- 0.27 0.004% * 0.1527% (0.24 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.52 +/- 0.49 0.001% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.20 +/- 0.21 0.006% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.78 +/- 0.47 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 18.63 +/- 0.38 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 21.61 +/- 0.35 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 21.80 +/- 0.52 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 24.87 +/- 0.51 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 22.71 +/- 0.33 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.71 +/- 0.46 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.3: HN ASP- 86 - QB SER 85 2.91 +/- 0.11 99.925% * 97.6191% (0.87 3.33 13.32) = 100.000% kept HN GLU- 29 - QB SER 85 15.40 +/- 0.38 0.005% * 0.6620% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.79 +/- 0.35 0.004% * 0.5408% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 14.28 +/- 0.27 0.007% * 0.1429% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.44 +/- 0.31 0.049% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 18.71 +/- 0.36 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 18.70 +/- 0.34 0.001% * 0.1319% (0.20 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.34 +/- 0.36 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 21.83 +/- 0.50 0.001% * 0.0904% (0.13 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 22.37 +/- 1.90 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.38 +/- 0.48 0.002% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 26.67 +/- 1.55 0.000% * 0.1504% (0.22 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.28 +/- 0.49 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 26.25 +/- 0.56 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 19.61 +/- 0.38 0.001% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 24.94 +/- 1.47 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 22.99 +/- 1.07 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.37 +/- 0.55 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.124, support = 3.0, residual support = 16.1: O HN SER 117 - QB SER 117 2.18 +/- 0.12 100.000% * 91.2004% (0.12 3.00 16.06) = 100.000% kept HN SER 117 - QB SER 85 23.11 +/- 0.48 0.000% * 3.9418% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 24.30 +/- 0.30 0.000% * 2.7870% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 23.27 +/- 0.33 0.000% * 0.9612% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 20.37 +/- 0.49 0.000% * 0.4300% (0.09 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.74 +/- 0.42 0.000% * 0.6796% (0.14 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.99, residual support = 16.0: O HN SER 85 - HA SER 85 2.83 +/- 0.00 99.971% * 99.1533% (0.99 2.99 16.03) = 100.000% kept HN THR 94 - HA SER 85 11.15 +/- 0.24 0.027% * 0.1490% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 18.54 +/- 0.45 0.001% * 0.5805% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 20.37 +/- 0.35 0.001% * 0.1172% (0.18 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2944 (8.31, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 41.0: O HN ASP- 86 - HB3 ASP- 86 2.73 +/- 0.48 99.977% * 98.1296% (0.95 3.56 40.96) = 100.000% kept HN GLN 30 - HB3 ASP- 86 14.40 +/- 0.53 0.008% * 0.5715% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 13.92 +/- 0.44 0.010% * 0.3301% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 16.61 +/- 1.00 0.005% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 23.64 +/- 2.52 0.000% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 27.39 +/- 2.02 0.000% * 0.4005% (0.69 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2945 (8.32, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.87, residual support = 41.0: O HN ASP- 86 - HB2 ASP- 86 2.45 +/- 0.14 99.989% * 97.0473% (0.49 4.87 40.96) = 100.000% kept HN GLN 30 - HB2 ASP- 86 13.34 +/- 0.37 0.004% * 0.4632% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 15.54 +/- 0.53 0.002% * 0.7553% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 13.07 +/- 0.33 0.005% * 0.1262% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 22.24 +/- 2.50 0.000% * 0.7896% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 26.15 +/- 1.88 0.000% * 0.8182% (1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2946 (7.73, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 3.6, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.26 +/- 0.09 98.547% * 94.6421% (0.38 3.60 22.33) = 99.986% kept HE3 TRP 87 - HB2 ASP- 86 6.70 +/- 0.22 1.357% * 0.8495% (0.61 0.02 22.33) = 0.012% HN TRP 27 - HB2 ASP- 86 11.36 +/- 0.35 0.057% * 1.3517% (0.97 0.02 0.02) = 0.001% HN ALA 91 - HB2 ASP- 86 12.25 +/- 0.20 0.036% * 1.3249% (0.95 0.02 0.02) = 0.001% HN THR 39 - HB2 ASP- 86 19.27 +/- 0.51 0.002% * 0.5758% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASP- 86 23.48 +/- 0.58 0.001% * 1.2561% (0.90 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.8: T HA VAL 83 - HB2 ASP- 86 2.30 +/- 0.20 99.686% * 86.2245% (0.22 2.25 10.83) = 99.995% kept HB3 SER 82 - HB2 ASP- 86 6.19 +/- 0.62 0.312% * 1.4153% (0.41 0.02 0.02) = 0.005% HA GLN 30 - HB2 ASP- 86 15.46 +/- 0.45 0.001% * 3.3223% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 19.92 +/- 0.44 0.000% * 3.1779% (0.92 0.02 0.02) = 0.000% HB2 CYSS 53 - HB2 ASP- 86 20.13 +/- 0.92 0.000% * 3.0874% (0.90 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 17.71 +/- 0.59 0.001% * 0.6813% (0.20 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 19.60 +/- 0.62 0.000% * 0.5312% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 24.99 +/- 2.52 0.000% * 0.6029% (0.18 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 26.03 +/- 0.49 0.000% * 0.9572% (0.28 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.0: O HN ASP- 86 - HA ASP- 86 2.81 +/- 0.01 99.992% * 96.4712% (0.49 4.05 40.96) = 100.000% kept HN LYS+ 99 - HA ASP- 86 16.80 +/- 0.46 0.002% * 0.9027% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 16.33 +/- 0.36 0.003% * 0.5536% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 16.06 +/- 0.35 0.003% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 23.71 +/- 2.41 0.000% * 0.9437% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 29.00 +/- 1.79 0.000% * 0.9779% (1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 65.7: HE3 TRP 87 - HA TRP 87 2.97 +/- 0.08 99.914% * 98.4747% (0.99 3.31 65.66) = 100.000% kept HN ALA 91 - HA TRP 87 9.90 +/- 0.21 0.074% * 0.5210% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HA TRP 87 13.72 +/- 0.21 0.011% * 0.3160% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HA TRP 87 21.64 +/- 0.51 0.001% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 22.25 +/- 0.27 0.001% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.02, residual support = 65.7: O HE3 TRP 87 - HB2 TRP 87 2.59 +/- 0.02 99.909% * 98.3317% (0.99 3.02 65.66) = 99.999% kept HN ALA 91 - HB2 TRP 87 8.45 +/- 0.16 0.084% * 0.5699% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 12.96 +/- 0.25 0.006% * 0.3457% (0.53 0.02 6.25) = 0.000% HN ALA 61 - HB2 TRP 87 19.11 +/- 0.51 0.001% * 0.6065% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 20.25 +/- 0.26 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 0.0198, residual support = 64.9: O HE3 TRP 87 - HB3 TRP 87 4.10 +/- 0.01 98.564% * 28.0743% (0.99 0.02 65.66) = 98.796% kept HN ALA 91 - HB3 TRP 87 8.47 +/- 0.14 1.270% * 24.5699% (0.87 0.02 0.02) = 1.114% HN TRP 27 - HB3 TRP 87 12.08 +/- 0.23 0.151% * 14.9024% (0.53 0.02 6.25) = 0.080% HN ALA 61 - HB3 TRP 87 19.53 +/- 0.52 0.009% * 26.1473% (0.92 0.02 0.02) = 0.008% HN GLN 17 - HB3 TRP 87 20.58 +/- 0.24 0.006% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 20 structures by 0.53 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 2.22, residual support = 13.6: QD1 ILE 89 - HB2 TRP 87 2.64 +/- 0.12 97.522% * 98.2937% (0.90 2.22 13.57) = 99.975% kept QG2 VAL 83 - HB2 TRP 87 5.02 +/- 0.29 2.291% * 0.9885% (1.00 0.02 17.92) = 0.024% QD2 LEU 31 - HB2 TRP 87 7.63 +/- 0.43 0.187% * 0.7178% (0.73 0.02 2.24) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 3.39, residual support = 13.9: T QD1 ILE 89 - HB3 TRP 87 3.42 +/- 0.12 68.263% * 81.9383% (0.45 3.57 13.57) = 91.242% kept QG2 VAL 83 - HB3 TRP 87 3.96 +/- 0.28 30.487% * 17.5980% (0.22 1.54 17.92) = 8.752% kept QG2 VAL 75 - HB3 TRP 87 6.72 +/- 0.23 1.198% * 0.2845% (0.28 0.02 0.02) = 0.006% QG2 VAL 42 - HB3 TRP 87 11.31 +/- 0.25 0.052% * 0.1792% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 13.6: HG12 ILE 89 - HB3 TRP 87 2.30 +/- 0.16 99.957% * 54.8868% (0.22 0.75 13.57) = 99.996% kept QB ALA 91 - HB3 TRP 87 9.12 +/- 0.11 0.027% * 5.7027% (0.87 0.02 0.02) = 0.003% HG2 LYS+ 74 - HB3 TRP 87 12.29 +/- 0.27 0.005% * 5.8960% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 12.08 +/- 0.27 0.005% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HB3 TRP 87 13.65 +/- 0.23 0.002% * 2.7027% (0.41 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 16.37 +/- 0.43 0.001% * 5.7027% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 16.98 +/- 0.42 0.001% * 6.5596% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 17.38 +/- 0.79 0.001% * 5.7027% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 17.56 +/- 0.41 0.001% * 6.0688% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.72 +/- 0.61 0.001% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 20.96 +/- 0.79 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 11.4: O HN ALA 88 - HA ALA 88 2.22 +/- 0.01 99.999% * 91.1240% (0.38 1.63 11.42) = 100.000% kept HN LEU 31 - HA ALA 88 17.57 +/- 0.32 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 20.80 +/- 0.31 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 20.55 +/- 0.32 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 24.55 +/- 0.38 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.9, residual support = 11.4: O HN ALA 88 - QB ALA 88 2.90 +/- 0.04 99.989% * 92.2836% (0.38 1.90 11.42) = 100.000% kept HN LEU 31 - QB ALA 88 14.61 +/- 0.29 0.006% * 2.2432% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 17.64 +/- 0.26 0.002% * 2.2432% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 17.68 +/- 0.26 0.002% * 1.1594% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 20.05 +/- 0.33 0.001% * 2.0707% (0.80 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2957 (0.10, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 211.1: QD1 ILE 89 - HA ILE 89 2.48 +/- 0.15 99.886% * 99.6619% (0.92 5.98 211.11) = 100.000% kept QG2 VAL 83 - HA ILE 89 7.84 +/- 0.35 0.102% * 0.2481% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - HA ILE 89 11.34 +/- 0.36 0.012% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.05, residual support = 31.9: O HN GLN 90 - HA ILE 89 2.25 +/- 0.05 99.782% * 99.4615% (0.99 6.05 31.88) = 100.000% kept HN GLY 109 - HA ILE 89 6.35 +/- 0.30 0.210% * 0.0922% (0.28 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 11.48 +/- 0.16 0.006% * 0.1487% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 13.86 +/- 0.41 0.002% * 0.2975% (0.90 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 6.01, residual support = 211.1: O HN ILE 89 - HA ILE 89 2.83 +/- 0.02 99.993% * 98.8777% (0.76 6.01 211.11) = 100.000% kept HN CYS 21 - HA ILE 89 15.33 +/- 0.25 0.004% * 0.3861% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 18.16 +/- 0.42 0.001% * 0.4073% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 22.95 +/- 0.26 0.000% * 0.2437% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 20.27 +/- 0.30 0.001% * 0.0852% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2960 (7.73, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.49, residual support = 7.94: HN ALA 91 - HA ILE 89 3.60 +/- 0.15 96.905% * 97.3105% (0.95 2.49 7.94) = 99.986% kept HE3 TRP 87 - HA ILE 89 6.95 +/- 0.14 1.949% * 0.5012% (0.61 0.02 13.57) = 0.010% HD1 TRP 87 - HA ILE 89 7.60 +/- 0.10 1.127% * 0.3101% (0.38 0.02 13.57) = 0.004% HN TRP 27 - HA ILE 89 16.16 +/- 0.26 0.012% * 0.7974% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 18.48 +/- 0.55 0.005% * 0.7411% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 21.65 +/- 0.25 0.002% * 0.3397% (0.41 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 211.1: O T QD1 ILE 89 - HB ILE 89 3.13 +/- 0.04 77.164% * 99.4557% (0.74 5.31 211.11) = 99.972% kept T QD1 ILE 89 - HB VAL 43 4.13 +/- 0.44 16.672% * 0.0817% (0.16 0.02 0.02) = 0.018% QG2 VAL 83 - HB ILE 89 5.73 +/- 0.43 2.290% * 0.2785% (0.55 0.02 0.02) = 0.008% QG2 VAL 83 - HB VAL 43 6.54 +/- 0.48 1.045% * 0.0608% (0.12 0.02 0.02) = 0.001% T QD2 LEU 31 - HB VAL 43 5.70 +/- 0.48 2.762% * 0.0221% (0.04 0.02 0.02) = 0.001% QD2 LEU 31 - HB ILE 89 10.15 +/- 0.32 0.068% * 0.1011% (0.20 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 211.1: O T HG13 ILE 89 - HB ILE 89 2.27 +/- 0.02 99.561% * 99.9123% (0.78 4.97 211.11) = 100.000% kept T HG13 ILE 89 - HB VAL 43 5.71 +/- 0.42 0.439% * 0.0877% (0.17 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.58, residual support = 211.1: O HN ILE 89 - HB ILE 89 2.53 +/- 0.03 99.890% * 98.4571% (0.61 5.58 211.11) = 100.000% kept HN ILE 89 - HB VAL 43 8.50 +/- 0.39 0.071% * 0.0770% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 12.93 +/- 0.25 0.006% * 0.4139% (0.72 0.02 0.02) = 0.000% HN CYS 21 - HB VAL 43 10.34 +/- 0.29 0.022% * 0.0904% (0.16 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 19.66 +/- 0.35 0.000% * 0.4366% (0.76 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 15.56 +/- 0.42 0.002% * 0.0953% (0.17 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.36 +/- 0.47 0.002% * 0.0571% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 12.98 +/- 0.60 0.006% * 0.0199% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 21.90 +/- 0.29 0.000% * 0.2613% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 18.61 +/- 0.34 0.001% * 0.0913% (0.16 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 7.90 +/- 0.21 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.87 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.933, support = 0.0197, residual support = 13.4: HD1 TRP 87 - QG2 ILE 89 6.12 +/- 0.08 97.405% * 23.9067% (0.95 0.02 13.57) = 98.603% kept HN TRP 27 - QG2 ILE 89 11.96 +/- 0.27 1.778% * 8.6206% (0.34 0.02 0.02) = 0.649% HN LYS+ 102 - QG2 ILE 89 14.89 +/- 0.55 0.483% * 20.2366% (0.80 0.02 0.02) = 0.414% HN THR 39 - QG2 ILE 89 17.39 +/- 0.21 0.186% * 23.3294% (0.92 0.02 0.02) = 0.184% HN GLU- 36 - QG2 ILE 89 18.08 +/- 0.23 0.148% * 23.9067% (0.95 0.02 0.02) = 0.149% Distance limit 3.93 A violated in 20 structures by 2.19 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 6.42, residual support = 31.9: HN GLN 90 - QG2 ILE 89 3.33 +/- 0.30 99.643% * 99.0853% (0.61 6.42 31.88) = 99.998% kept HN SER 82 - QG2 ILE 89 8.95 +/- 0.18 0.295% * 0.4698% (0.92 0.02 0.02) = 0.001% HN ILE 103 - QG2 ILE 89 12.37 +/- 0.33 0.041% * 0.2092% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 14.46 +/- 0.32 0.016% * 0.0785% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 17.53 +/- 0.26 0.005% * 0.1571% (0.31 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.75, residual support = 11.6: T HB2 PHE 45 - QG2 ILE 89 2.39 +/- 0.22 99.958% * 95.9593% (0.97 0.75 11.64) = 99.999% kept QE LYS+ 111 - QG2 ILE 89 10.35 +/- 0.66 0.018% * 2.6456% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QG2 ILE 89 9.76 +/- 0.22 0.024% * 1.3950% (0.53 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.648, support = 0.906, residual support = 4.52: HG2 MET 92 - QG2 ILE 89 2.75 +/- 0.39 96.079% * 16.4081% (0.73 0.24 0.20) = 86.349% kept QG GLN 90 - QG2 ILE 89 5.30 +/- 0.26 3.283% * 75.7773% (0.15 5.15 31.88) = 13.627% kept HB2 ASP- 44 - QG2 ILE 89 7.51 +/- 0.35 0.272% * 0.5302% (0.28 0.02 0.02) = 0.008% QG GLU- 114 - QG2 ILE 89 9.03 +/- 0.39 0.114% * 1.2337% (0.65 0.02 0.02) = 0.008% HB2 GLU- 79 - QG2 ILE 89 9.55 +/- 0.37 0.074% * 1.0797% (0.57 0.02 0.02) = 0.004% HG2 PRO 52 - QG2 ILE 89 8.48 +/- 0.23 0.144% * 0.4246% (0.22 0.02 0.02) = 0.003% HB3 PHE 72 - QG2 ILE 89 11.08 +/- 0.27 0.028% * 0.3774% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - QG2 ILE 89 16.84 +/- 0.86 0.003% * 0.7157% (0.38 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 20.74 +/- 0.26 0.001% * 1.3848% (0.73 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 18.08 +/- 0.94 0.002% * 0.4755% (0.25 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 24.24 +/- 1.77 0.000% * 1.5929% (0.84 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 11.6: T HB3 PHE 45 - QG2 ILE 89 2.64 +/- 0.21 99.365% * 82.4453% (0.49 0.75 11.64) = 99.988% kept HG3 MET 96 - QG2 ILE 89 7.14 +/- 0.27 0.292% * 1.5407% (0.34 0.02 6.00) = 0.005% HB3 ASP- 86 - QG2 ILE 89 8.84 +/- 0.13 0.077% * 4.5168% (1.00 0.02 0.02) = 0.004% HB VAL 107 - QG2 ILE 89 7.32 +/- 0.19 0.249% * 0.6969% (0.15 0.02 0.02) = 0.002% QE LYS+ 112 - QG2 ILE 89 12.11 +/- 0.59 0.013% * 2.1985% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 16.28 +/- 0.32 0.002% * 3.4518% (0.76 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 17.28 +/- 0.41 0.001% * 4.3590% (0.97 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 20.17 +/- 0.77 0.001% * 0.7910% (0.18 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.475, support = 1.95, residual support = 11.6: QB ALA 84 - QG2 ILE 89 3.21 +/- 0.14 92.306% * 39.1271% (0.49 1.81 11.85) = 93.735% kept QB ALA 88 - QG2 ILE 89 5.34 +/- 0.05 4.448% * 53.8277% (0.31 3.94 7.45) = 6.214% kept HB3 LEU 80 - QG2 ILE 89 7.19 +/- 0.36 0.737% * 0.8780% (0.99 0.02 0.02) = 0.017% HB3 PRO 93 - QG2 ILE 89 6.38 +/- 0.18 1.551% * 0.3972% (0.45 0.02 0.02) = 0.016% HB3 ASP- 44 - QG2 ILE 89 7.49 +/- 0.28 0.604% * 0.7684% (0.87 0.02 0.02) = 0.012% HG2 LYS+ 111 - QG2 ILE 89 9.53 +/- 0.54 0.145% * 0.8549% (0.97 0.02 0.02) = 0.003% HG LEU 98 - QG2 ILE 89 9.36 +/- 0.33 0.155% * 0.5373% (0.61 0.02 0.02) = 0.002% HB2 LEU 63 - QG2 ILE 89 12.69 +/- 0.35 0.025% * 0.8380% (0.95 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.01 +/- 0.25 0.021% * 0.8780% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 16.38 +/- 0.14 0.005% * 0.6770% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 19.62 +/- 0.54 0.002% * 0.6433% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 19.38 +/- 0.44 0.002% * 0.5731% (0.65 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.51, residual support = 211.1: O T HG13 ILE 89 - QG2 ILE 89 2.68 +/- 0.08 100.000% *100.0000% (0.98 5.51 211.11) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.12, residual support = 211.1: T QD1 ILE 89 - QG2 ILE 89 1.80 +/- 0.04 99.905% * 99.6694% (0.92 6.12 211.11) = 100.000% kept T QG2 VAL 83 - QG2 ILE 89 5.91 +/- 0.37 0.087% * 0.2425% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - QG2 ILE 89 8.81 +/- 0.26 0.007% * 0.0880% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.35, residual support = 211.1: O T QD1 ILE 89 - HG12 ILE 89 2.15 +/- 0.01 99.681% * 99.3206% (0.92 5.35 211.11) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 5.77 +/- 0.37 0.286% * 0.2761% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HG12 ILE 89 9.15 +/- 0.38 0.017% * 0.1002% (0.25 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 9.75 +/- 0.93 0.014% * 0.0406% (0.10 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 13.88 +/- 0.34 0.001% * 0.1505% (0.37 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 15.23 +/- 0.66 0.001% * 0.1120% (0.28 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.08, residual support = 211.1: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.8406% (0.98 5.08 211.11) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 17.72 +/- 0.44 0.000% * 0.1594% (0.40 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.27, residual support = 211.1: O T QD1 ILE 89 - HG13 ILE 89 2.15 +/- 0.01 99.106% * 99.2755% (0.90 5.27 211.11) = 99.996% kept QG2 VAL 83 - HG13 ILE 89 4.81 +/- 0.36 0.865% * 0.4197% (1.00 0.02 0.02) = 0.004% QD2 LEU 31 - HG13 ILE 89 8.39 +/- 0.34 0.029% * 0.3048% (0.73 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2976 (0.64, -0.08, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.51, residual support = 211.1: O T QG2 ILE 89 - HG13 ILE 89 2.68 +/- 0.08 98.818% * 99.9033% (0.84 5.51 211.11) = 99.999% kept QG1 VAL 83 - HG13 ILE 89 6.75 +/- 0.99 1.182% * 0.0967% (0.22 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2977 (1.75, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 4.97, residual support = 211.1: O T HB ILE 89 - HG13 ILE 89 2.27 +/- 0.02 99.547% * 98.8347% (0.49 4.97 211.11) = 99.998% kept T HB VAL 43 - HG13 ILE 89 5.71 +/- 0.42 0.439% * 0.3973% (0.49 0.02 0.02) = 0.002% QD LYS+ 81 - HG13 ILE 89 10.34 +/- 0.58 0.012% * 0.3356% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 15.86 +/- 0.34 0.001% * 0.3064% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 16.03 +/- 0.35 0.001% * 0.1260% (0.15 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.53, residual support = 211.1: HN ILE 89 - HG13 ILE 89 3.05 +/- 0.13 99.967% * 98.7820% (0.76 5.53 211.11) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.18 +/- 0.26 0.026% * 0.4190% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 18.75 +/- 0.37 0.002% * 0.4420% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 19.72 +/- 0.29 0.001% * 0.2645% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 16.64 +/- 0.33 0.004% * 0.0925% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 5.7, residual support = 211.1: HN ILE 89 - HG12 ILE 89 1.93 +/- 0.01 99.992% * 98.2073% (0.76 5.70 211.11) = 100.000% kept HN SER 37 - HG3 LYS+ 99 10.23 +/- 0.95 0.005% * 0.1036% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 13.91 +/- 0.25 0.001% * 0.4046% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 18.78 +/- 0.38 0.000% * 0.4267% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 13.35 +/- 1.03 0.001% * 0.0362% (0.08 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 17.18 +/- 0.65 0.000% * 0.1731% (0.38 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 20.45 +/- 0.28 0.000% * 0.2554% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 17.68 +/- 0.34 0.000% * 0.0893% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 19.55 +/- 0.32 0.000% * 0.1398% (0.31 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 20.25 +/- 1.00 0.000% * 0.1641% (0.36 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 211.1: O T HG13 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 100.000% *100.0000% (0.98 5.27 211.11) = 100.000% kept Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.12, residual support = 211.1: T QG2 ILE 89 - QD1 ILE 89 1.80 +/- 0.04 99.960% * 99.9129% (0.84 6.12 211.11) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 7.20 +/- 0.88 0.040% * 0.0871% (0.22 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 9.19 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.35, residual support = 211.1: O T HG12 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 99.969% * 98.7654% (1.00 5.35 211.11) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 9.13 +/- 0.29 0.018% * 0.1800% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 10.70 +/- 0.53 0.007% * 0.3625% (0.98 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 14.16 +/- 0.65 0.001% * 0.1946% (0.53 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 13.88 +/- 0.34 0.001% * 0.1658% (0.45 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 13.44 +/- 0.55 0.002% * 0.1261% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 13.69 +/- 0.33 0.002% * 0.1028% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 14.81 +/- 0.98 0.001% * 0.1028% (0.28 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 5.31, residual support = 210.9: O T HB ILE 89 - QD1 ILE 89 3.13 +/- 0.04 82.267% * 98.9083% (0.49 5.31 211.11) = 99.919% kept T HB VAL 43 - QD1 ILE 89 4.13 +/- 0.44 17.602% * 0.3723% (0.49 0.02 0.02) = 0.080% QD LYS+ 81 - QD1 ILE 89 9.96 +/- 0.58 0.086% * 0.3144% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 12.20 +/- 0.28 0.024% * 0.2870% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 12.40 +/- 0.26 0.022% * 0.1180% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 9.19 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 1.5, residual support = 6.0: T HB3 MET 96 - QD1 ILE 89 2.82 +/- 0.06 99.968% * 93.0193% (0.53 1.50 6.00) = 99.999% kept HB2 LEU 40 - QD1 ILE 89 13.42 +/- 0.28 0.009% * 2.1141% (0.90 0.02 0.02) = 0.000% HB VAL 18 - QD1 ILE 89 12.80 +/- 0.24 0.012% * 1.4298% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 ILE 89 15.16 +/- 0.40 0.004% * 2.0448% (0.87 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 89 13.89 +/- 0.31 0.007% * 0.8041% (0.34 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 ILE 89 19.43 +/- 1.09 0.001% * 0.5878% (0.25 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2985 (2.49, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.57, residual support = 13.6: T HB3 TRP 87 - QD1 ILE 89 3.42 +/- 0.12 86.090% * 99.0935% (0.76 3.57 13.57) = 99.984% kept HG3 MET 96 - QD1 ILE 89 4.69 +/- 0.28 13.898% * 0.0982% (0.14 0.02 6.00) = 0.016% HG3 GLN 116 - QD1 ILE 89 16.02 +/- 0.37 0.008% * 0.6064% (0.84 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 18.34 +/- 0.72 0.004% * 0.2018% (0.28 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2986 (3.90, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.479, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 11.42 +/- 0.20 48.903% * 62.4025% (0.57 0.02 0.02) = 61.367% kept HB THR 118 - QD1 ILE 89 11.34 +/- 0.31 51.097% * 37.5975% (0.34 0.02 0.02) = 38.633% kept Distance limit 3.21 A violated in 20 structures by 6.92 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.88, residual support = 11.6: QD PHE 45 - QD1 ILE 89 2.13 +/- 0.18 99.998% * 94.8111% (0.45 1.88 11.64) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 13.76 +/- 0.38 0.002% * 2.2240% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 17.30 +/- 0.57 0.000% * 2.1995% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 19.07 +/- 0.54 0.000% * 0.7654% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2988 (7.69, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 2.03, residual support = 13.6: HN TRP 87 - QD1 ILE 89 5.10 +/- 0.11 18.627% * 81.0345% (0.97 2.31 13.57) = 51.396% kept HE3 TRP 87 - QD1 ILE 89 3.98 +/- 0.07 81.339% * 17.5492% (0.28 1.73 13.57) = 48.603% kept HN GLN 17 - QD1 ILE 89 15.88 +/- 0.16 0.020% * 0.7279% (1.00 0.02 0.02) = 0.001% HD21 ASN 69 - QD1 ILE 89 17.17 +/- 1.15 0.014% * 0.6885% (0.95 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 211.1: HN ILE 89 - QD1 ILE 89 3.55 +/- 0.05 99.813% * 98.8579% (0.76 5.91 211.11) = 99.999% kept HN CYS 21 - QD1 ILE 89 10.85 +/- 0.20 0.124% * 0.3929% (0.90 0.02 0.02) = 0.000% HN ILE 119 - QD1 ILE 89 13.72 +/- 0.31 0.030% * 0.4144% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 16.54 +/- 0.20 0.010% * 0.2480% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 14.42 +/- 0.23 0.022% * 0.0867% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.17, residual support = 87.2: HN GLN 90 - QG GLN 90 3.60 +/- 0.32 98.788% * 99.1527% (0.69 5.17 87.19) = 99.995% kept HN GLY 109 - QG GLN 90 7.98 +/- 0.94 1.202% * 0.3837% (0.69 0.02 0.02) = 0.005% HN ILE 103 - QG GLN 90 16.84 +/- 0.69 0.010% * 0.4635% (0.83 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.56, residual support = 87.2: O HN GLN 90 - HB3 GLN 90 2.53 +/- 0.38 99.778% * 99.4142% (0.83 5.56 87.19) = 100.000% kept HN GLY 109 - HB3 GLN 90 7.55 +/- 0.42 0.214% * 0.1003% (0.23 0.02 0.02) = 0.000% HN SER 82 - HB3 GLN 90 12.99 +/- 0.61 0.007% * 0.1618% (0.37 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 17.31 +/- 0.72 0.001% * 0.3236% (0.75 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.82, residual support = 53.6: O HN GLU- 79 - HB3 GLU- 79 2.74 +/- 0.12 99.784% * 91.8225% (0.16 3.82 53.62) = 99.996% kept HN SER 85 - HB2 GLN 90 8.93 +/- 0.67 0.097% * 1.8240% (0.61 0.02 0.02) = 0.002% HN THR 94 - HB2 GLN 90 9.80 +/- 0.37 0.051% * 1.6394% (0.55 0.02 0.02) = 0.001% HN SER 85 - HB3 GLU- 79 10.08 +/- 0.49 0.046% * 1.3200% (0.44 0.02 0.02) = 0.001% HN THR 94 - HB3 GLU- 79 12.46 +/- 0.28 0.012% * 1.1865% (0.40 0.02 0.02) = 0.000% HN GLU- 79 - HB2 GLN 90 13.10 +/- 0.50 0.009% * 0.6636% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 17.49 +/- 0.92 0.002% * 0.6483% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.45 +/- 0.77 0.000% * 0.8958% (0.30 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.568, support = 4.15, residual support = 53.6: O T HA GLU- 79 - HB3 GLU- 79 2.81 +/- 0.18 98.769% * 92.5569% (0.57 4.15 53.62) = 99.994% kept HA SER 85 - HB2 GLN 90 6.63 +/- 0.76 0.757% * 0.5041% (0.64 0.02 0.02) = 0.004% HB THR 77 - HB2 GLN 90 8.12 +/- 0.41 0.180% * 0.5041% (0.64 0.02 0.02) = 0.001% HB THR 77 - HB3 GLU- 79 7.76 +/- 0.14 0.241% * 0.3648% (0.46 0.02 0.02) = 0.001% HA SER 85 - HB3 GLU- 79 12.35 +/- 0.38 0.016% * 0.3648% (0.46 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.91 +/- 0.41 0.012% * 0.3308% (0.42 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.54 +/- 0.36 0.009% * 0.4571% (0.58 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 15.11 +/- 0.58 0.004% * 0.6170% (0.78 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.13 +/- 0.68 0.005% * 0.5460% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 15.81 +/- 0.67 0.003% * 0.3952% (0.50 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 17.68 +/- 0.74 0.002% * 0.5646% (0.72 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 17.69 +/- 0.55 0.002% * 0.2579% (0.33 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 19.60 +/- 0.65 0.001% * 0.3564% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 22.25 +/- 0.71 0.000% * 0.4086% (0.52 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 25.11 +/- 0.77 0.000% * 0.4309% (0.55 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 26.95 +/- 0.66 0.000% * 0.5955% (0.76 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 30.05 +/- 2.47 0.000% * 0.3129% (0.40 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 39.40 +/- 1.90 0.000% * 0.4324% (0.55 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.708, support = 0.02, residual support = 0.02: QB ALA 88 - QG GLN 90 5.39 +/- 0.70 72.304% * 26.0896% (0.62 0.02 0.02) = 64.731% kept QG2 THR 77 - QG GLN 90 6.47 +/- 0.30 27.555% * 37.2292% (0.88 0.02 0.02) = 35.202% kept QG2 THR 23 - QG GLN 90 15.74 +/- 0.66 0.121% * 14.2548% (0.34 0.02 0.02) = 0.059% HG2 LYS+ 99 - QG GLN 90 22.68 +/- 0.44 0.014% * 9.4707% (0.22 0.02 0.02) = 0.004% HG2 LYS+ 38 - QG GLN 90 25.76 +/- 0.72 0.006% * 12.9557% (0.31 0.02 0.02) = 0.003% Distance limit 3.80 A violated in 20 structures by 1.26 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.461, support = 0.0185, residual support = 0.0185: QG LYS+ 81 - QG GLN 90 8.22 +/- 0.74 78.259% * 3.4351% (0.18 0.02 0.02) = 51.330% kept HB3 LYS+ 111 - QG GLN 90 12.19 +/- 1.05 9.656% * 17.3580% (0.90 0.02 0.02) = 32.004% kept HD3 LYS+ 74 - QG GLN 90 14.45 +/- 0.45 2.799% * 17.3194% (0.89 0.02 0.02) = 9.257% kept HG2 LYS+ 106 - QG GLN 90 12.46 +/- 0.92 7.720% * 2.6782% (0.14 0.02 0.02) = 3.948% HG LEU 104 - QG GLN 90 19.55 +/- 0.53 0.453% * 17.0143% (0.88 0.02 0.02) = 1.472% HB3 LYS+ 121 - QG GLN 90 20.62 +/- 0.92 0.353% * 17.0143% (0.88 0.02 0.02) = 1.146% QD LYS+ 66 - QG GLN 90 23.73 +/- 0.79 0.144% * 9.8273% (0.51 0.02 0.02) = 0.270% HD2 LYS+ 121 - QG GLN 90 20.58 +/- 0.93 0.347% * 3.8645% (0.20 0.02 0.02) = 0.256% HG2 LYS+ 33 - QG GLN 90 23.34 +/- 0.60 0.157% * 8.4490% (0.44 0.02 0.02) = 0.253% HG2 LYS+ 65 - QG GLN 90 24.70 +/- 0.64 0.111% * 3.0399% (0.16 0.02 0.02) = 0.065% Distance limit 4.12 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 61.6: O HG3 MET 92 - HB2 MET 92 2.70 +/- 0.15 99.655% * 94.9153% (0.73 2.96 61.61) = 99.998% kept T QG GLN 90 - HB2 MET 92 7.66 +/- 0.59 0.230% * 0.7079% (0.80 0.02 0.02) = 0.002% HB2 ASP- 44 - HB2 MET 92 10.00 +/- 0.71 0.044% * 0.5362% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 9.30 +/- 0.36 0.063% * 0.1548% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 15.01 +/- 0.56 0.004% * 0.6419% (0.73 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 17.90 +/- 0.36 0.001% * 0.8821% (1.00 0.02 0.02) = 0.000% T HB2 ASP- 105 - HB2 MET 92 16.47 +/- 0.30 0.002% * 0.3016% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 21.52 +/- 0.73 0.000% * 0.7384% (0.84 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 22.99 +/- 1.14 0.000% * 0.5719% (0.65 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 22.15 +/- 1.01 0.000% * 0.4303% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 26.60 +/- 0.83 0.000% * 0.1196% (0.14 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.65, residual support = 61.6: O HN MET 92 - HB2 MET 92 2.88 +/- 0.24 97.808% * 98.5249% (0.92 3.65 61.61) = 99.987% kept HN THR 46 - HB2 MET 92 6.10 +/- 0.47 2.166% * 0.5829% (1.00 0.02 0.02) = 0.013% HN LYS+ 74 - HB2 MET 92 13.54 +/- 0.45 0.012% * 0.4678% (0.80 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 MET 92 12.81 +/- 0.24 0.014% * 0.1624% (0.28 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 35.03 +/- 2.31 0.000% * 0.2619% (0.45 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 61.6: O T HA MET 92 - HB2 MET 92 3.02 +/- 0.17 99.998% * 98.9770% (0.61 3.87 61.61) = 100.000% kept HA VAL 41 - HB2 MET 92 18.69 +/- 0.59 0.002% * 0.3471% (0.41 0.02 0.02) = 0.000% HA HIS 122 - HB2 MET 92 23.11 +/- 0.48 0.001% * 0.6760% (0.80 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2999 (2.26, 1.69, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 61.6: O HG3 MET 92 - HB3 MET 92 2.57 +/- 0.27 99.709% * 95.4172% (0.73 3.30 61.61) = 99.999% kept QG GLN 90 - HB3 MET 92 8.40 +/- 0.52 0.096% * 0.6380% (0.80 0.02 0.02) = 0.001% HB2 ASP- 44 - HB3 MET 92 8.41 +/- 0.67 0.107% * 0.4833% (0.61 0.02 0.02) = 0.001% HB3 ASP- 76 - HB3 MET 92 8.71 +/- 0.27 0.077% * 0.1395% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 13.42 +/- 0.37 0.006% * 0.5786% (0.73 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 16.96 +/- 0.42 0.001% * 0.7950% (1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.44 +/- 0.40 0.002% * 0.2718% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 20.28 +/- 0.58 0.000% * 0.6655% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 21.64 +/- 1.13 0.000% * 0.5154% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 20.74 +/- 0.98 0.000% * 0.3878% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 25.26 +/- 0.73 0.000% * 0.1078% (0.14 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.23, residual support = 61.6: O T HA MET 92 - HB3 MET 92 2.49 +/- 0.11 99.999% * 99.0643% (0.61 4.23 61.61) = 100.000% kept HA VAL 41 - HB3 MET 92 17.17 +/- 0.37 0.001% * 0.3174% (0.41 0.02 0.02) = 0.000% HA HIS 122 - HB3 MET 92 21.83 +/- 0.43 0.000% * 0.6183% (0.80 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 61.6: O T HA MET 92 - HG2 MET 92 2.89 +/- 0.26 99.997% * 98.4188% (0.61 2.49 61.61) = 100.000% kept HA VAL 41 - HG2 MET 92 17.12 +/- 0.86 0.003% * 0.5364% (0.41 0.02 0.02) = 0.000% HA HIS 122 - HG2 MET 92 22.27 +/- 0.65 0.001% * 1.0448% (0.80 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 3002 (4.05, 1.26, 21.81 ppm): 9 chemical-shift based assignments, quality = 0.281, support = 0.019, residual support = 2.93: HB2 SER 37 - QG2 THR 39 4.32 +/- 0.62 97.302% * 10.7941% (0.30 0.02 3.08) = 94.992% kept HA1 GLY 16 - QG2 THR 39 8.48 +/- 0.42 2.167% * 21.7367% (0.60 0.02 0.02) = 4.261% HA LYS+ 66 - QG2 THR 39 11.06 +/- 0.51 0.461% * 16.6488% (0.46 0.02 0.02) = 0.694% HA1 GLY 16 - QG2 THR 23 19.34 +/- 0.39 0.016% * 12.1974% (0.33 0.02 0.02) = 0.017% HB2 SER 37 - QG2 THR 23 18.68 +/- 0.83 0.023% * 6.0571% (0.17 0.02 0.02) = 0.013% HA1 GLY 16 - QB ALA 91 21.02 +/- 0.30 0.010% * 10.2645% (0.28 0.02 0.02) = 0.009% HA LYS+ 66 - QB ALA 91 20.53 +/- 0.30 0.011% * 7.8619% (0.22 0.02 0.02) = 0.008% HA LYS+ 66 - QG2 THR 23 23.75 +/- 0.42 0.005% * 9.3424% (0.26 0.02 0.02) = 0.004% HB2 SER 37 - QB ALA 91 23.86 +/- 0.33 0.005% * 5.0972% (0.14 0.02 0.02) = 0.002% Distance limit 3.76 A violated in 15 structures by 0.58 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.889, support = 3.87, residual support = 59.4: O HN MET 92 - HB3 MET 92 3.82 +/- 0.09 80.176% * 86.3638% (0.92 4.01 61.61) = 96.336% kept HN THR 46 - HB3 MET 92 4.87 +/- 0.27 19.712% * 13.3609% (0.76 0.75 0.02) = 3.664% HN LYS+ 74 - HB3 MET 92 12.08 +/- 0.28 0.081% * 0.1590% (0.34 0.02 0.02) = 0.000% HN ASP- 113 - HB3 MET 92 14.21 +/- 0.24 0.030% * 0.1163% (0.25 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 0.02, residual support = 0.02: HA THR 46 - HB3 MET 92 3.20 +/- 0.23 99.278% * 16.4223% (0.80 0.02 0.02) = 99.817% kept HA GLN 90 - HB3 MET 92 7.46 +/- 0.16 0.659% * 3.5917% (0.18 0.02 0.02) = 0.145% HA VAL 42 - HB3 MET 92 13.74 +/- 0.37 0.016% * 18.3930% (0.90 0.02 0.02) = 0.019% HA PHE 55 - HB3 MET 92 12.41 +/- 0.26 0.032% * 6.3300% (0.31 0.02 0.02) = 0.012% HA GLN 17 - HB3 MET 92 18.19 +/- 0.29 0.003% * 17.7900% (0.87 0.02 0.02) = 0.003% HA PRO 58 - HB3 MET 92 15.75 +/- 0.50 0.008% * 5.1139% (0.25 0.02 0.02) = 0.003% HA GLU- 15 - HB3 MET 92 21.66 +/- 0.29 0.001% * 5.7022% (0.28 0.02 0.02) = 0.000% HA LEU 40 - HB3 MET 92 20.11 +/- 0.37 0.002% * 3.1644% (0.15 0.02 0.02) = 0.000% HA SER 37 - HB3 MET 92 27.43 +/- 0.40 0.000% * 17.7900% (0.87 0.02 0.02) = 0.000% HA SER 13 - HB3 MET 92 27.45 +/- 1.63 0.000% * 5.7022% (0.28 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 61.6: O T HA MET 92 - HG3 MET 92 3.30 +/- 0.61 99.791% * 99.5972% (0.99 3.97 61.61) = 99.999% kept HA LYS+ 74 - HG3 MET 92 10.02 +/- 0.49 0.207% * 0.2465% (0.49 0.02 0.02) = 0.001% HA HIS 122 - HG3 MET 92 22.77 +/- 0.82 0.001% * 0.1563% (0.31 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 3.74, residual support = 61.6: HN MET 92 - HG3 MET 92 3.88 +/- 0.46 82.450% * 99.2221% (0.92 3.74 61.61) = 99.906% kept HN THR 46 - HG3 MET 92 5.50 +/- 0.64 17.442% * 0.4388% (0.76 0.02 0.02) = 0.093% HN LYS+ 74 - HG3 MET 92 12.59 +/- 0.50 0.087% * 0.1959% (0.34 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 92 15.41 +/- 0.75 0.021% * 0.1432% (0.25 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 0.0198, residual support = 0.0198: QD PHE 45 - HB2 PRO 93 6.69 +/- 0.21 92.088% * 67.4545% (0.41 0.02 0.02) = 98.960% kept HN LYS+ 65 - HB2 PRO 93 13.69 +/- 0.28 1.294% * 25.3164% (0.15 0.02 0.02) = 0.522% QD PHE 45 - HG3 GLN 30 10.64 +/- 0.28 5.930% * 5.2564% (0.03 0.02 0.02) = 0.497% HN LYS+ 65 - HG3 GLN 30 15.17 +/- 0.33 0.688% * 1.9728% (0.01 0.02 0.02) = 0.022% Distance limit 4.71 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.59, residual support = 17.4: O HN THR 94 - HB2 PRO 93 3.32 +/- 0.20 99.901% * 99.4815% (1.00 4.59 17.36) = 100.000% kept HN GLU- 79 - HB2 PRO 93 12.16 +/- 0.27 0.045% * 0.3156% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 PRO 93 14.30 +/- 0.22 0.017% * 0.1341% (0.31 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 14.92 +/- 0.17 0.013% * 0.0338% (0.08 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 14.44 +/- 0.32 0.015% * 0.0246% (0.06 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 15.90 +/- 0.39 0.009% * 0.0105% (0.02 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 0.0196, residual support = 0.0196: QD PHE 45 - HG2 PRO 93 8.63 +/- 0.22 95.173% * 72.7108% (0.41 0.02 0.02) = 98.132% kept HN LYS+ 65 - HG2 PRO 93 14.23 +/- 0.29 4.827% * 27.2892% (0.15 0.02 0.02) = 1.868% Distance limit 4.54 A violated in 20 structures by 4.09 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 5.3, residual support = 125.9: O HB2 PRO 93 - HG3 PRO 93 2.80 +/- 0.00 99.792% * 97.5185% (0.84 5.30 125.88) = 99.999% kept HB2 ARG+ 54 - HG3 PRO 93 8.12 +/- 0.40 0.179% * 0.4394% (1.00 0.02 0.02) = 0.001% HB VAL 108 - HG3 PRO 93 11.42 +/- 0.33 0.022% * 0.4394% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 16.05 +/- 0.46 0.003% * 0.3950% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 18.51 +/- 0.29 0.001% * 0.3950% (0.90 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 17.56 +/- 0.28 0.002% * 0.2671% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 21.62 +/- 0.86 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.04 +/- 0.21 0.000% * 0.3679% (0.84 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 31.04 +/- 2.77 0.000% * 0.0680% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 125.9: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 99.930% * 97.1713% (0.99 3.97 125.88) = 100.000% kept HB3 PRO 52 - HG3 PRO 93 5.90 +/- 0.08 0.069% * 0.1854% (0.38 0.02 6.95) = 0.000% T QB LYS+ 65 - HG3 PRO 93 14.79 +/- 0.34 0.000% * 0.3776% (0.76 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 15.54 +/- 0.26 0.000% * 0.4674% (0.95 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 18.49 +/- 0.84 0.000% * 0.3957% (0.80 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.34 +/- 0.64 0.000% * 0.3196% (0.65 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 18.92 +/- 0.31 0.000% * 0.3588% (0.73 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.53 +/- 0.32 0.000% * 0.4286% (0.87 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 17.74 +/- 0.32 0.000% * 0.1100% (0.22 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 21.01 +/- 0.47 0.000% * 0.1854% (0.38 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 125.9: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.898% * 96.5274% (0.95 3.97 125.88) = 99.999% kept HB3 MET 92 - HG2 PRO 93 5.58 +/- 0.09 0.097% * 0.4748% (0.92 0.02 1.81) = 0.000% T HD2 LYS+ 111 - HG2 PRO 93 10.05 +/- 0.75 0.004% * 0.5041% (0.98 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 13.64 +/- 0.22 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 13.76 +/- 0.94 0.000% * 0.3119% (0.61 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 15.69 +/- 0.36 0.000% * 0.1145% (0.22 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 16.40 +/- 0.60 0.000% * 0.1430% (0.28 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.37 +/- 0.53 0.000% * 0.4963% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.22 +/- 0.42 0.000% * 0.1018% (0.20 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 19.83 +/- 0.53 0.000% * 0.2912% (0.57 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.51 +/- 0.99 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 25.65 +/- 0.29 0.000% * 0.2114% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3013 (3.33, 1.68, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 3.96, residual support = 125.6: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 69.793% * 97.7036% (0.97 3.97 125.88) = 99.811% kept HB3 CYSS 53 - HG3 PRO 93 2.80 +/- 0.53 29.794% * 0.4262% (0.84 0.02 1.54) = 0.186% QB PHE 55 - HG3 PRO 93 5.51 +/- 0.22 0.391% * 0.5091% (1.00 0.02 0.02) = 0.003% HD2 ARG+ 54 - HG3 PRO 93 9.47 +/- 0.58 0.014% * 0.3899% (0.76 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 93 10.52 +/- 0.29 0.008% * 0.4710% (0.92 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 20.18 +/- 0.34 0.000% * 0.5001% (0.98 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3014 (3.59, 1.68, 24.81 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.97, residual support = 125.9: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.968% * 97.2575% (0.25 3.97 125.88) = 99.999% kept HA THR 77 - HG3 PRO 93 11.13 +/- 0.26 0.030% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 17.63 +/- 0.60 0.002% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 20.55 +/- 0.28 0.001% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 14.80 +/- 0.30 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.58 A violated in 20 structures by 10.22 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.96, residual support = 6.7: HN ALA 110 - HD2 PRO 93 2.15 +/- 0.27 99.950% * 99.2026% (0.71 2.96 6.70) = 100.000% kept HN PHE 45 - HD2 PRO 93 8.27 +/- 0.25 0.044% * 0.5718% (0.61 0.02 0.02) = 0.000% HN ASP- 44 - HD2 PRO 93 11.60 +/- 0.25 0.005% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.74 +/- 0.61 0.000% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 0.986, residual support = 0.985: HA1 GLY 109 - HD2 PRO 93 3.57 +/- 0.28 94.839% * 88.9862% (0.38 0.99 0.99) = 99.897% kept HA CYSS 50 - HD2 PRO 93 5.95 +/- 0.22 5.014% * 1.6680% (0.35 0.02 0.02) = 0.099% HA TRP 49 - HD2 PRO 93 10.97 +/- 0.22 0.124% * 2.3539% (0.50 0.02 0.02) = 0.003% HA CYS 21 - HD2 PRO 93 18.41 +/- 0.36 0.006% * 2.9725% (0.63 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 15.47 +/- 0.35 0.016% * 0.6001% (0.13 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.64 +/- 0.17 0.002% * 3.4192% (0.72 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.7: QB ALA 110 - HD2 PRO 93 1.83 +/- 0.05 99.989% * 93.8301% (0.69 2.31 6.70) = 100.000% kept QB ALA 61 - HD2 PRO 93 11.33 +/- 0.50 0.002% * 0.8566% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.12 +/- 0.56 0.007% * 0.1504% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.47 +/- 1.12 0.000% * 0.8286% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 13.67 +/- 0.33 0.001% * 0.2650% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 16.64 +/- 0.51 0.000% * 0.6875% (0.58 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 16.19 +/- 0.87 0.000% * 0.4179% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 16.98 +/- 0.60 0.000% * 0.5207% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 18.31 +/- 0.86 0.000% * 0.8122% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 19.36 +/- 0.38 0.000% * 0.7700% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 18.14 +/- 0.90 0.000% * 0.2929% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 19.66 +/- 0.79 0.000% * 0.1504% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.94 +/- 1.16 0.000% * 0.4179% (0.35 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.778, support = 0.75, residual support = 6.7: QB ALA 110 - HD3 PRO 93 2.92 +/- 0.10 89.505% * 80.0244% (0.78 0.75 6.70) = 99.973% kept HB3 LEU 67 - HD3 PRO 68 4.72 +/- 0.08 5.064% * 0.2131% (0.08 0.02 17.25) = 0.015% QG LYS+ 66 - HD3 PRO 68 5.04 +/- 0.60 5.256% * 0.1351% (0.05 0.02 0.02) = 0.010% QB ALA 61 - HD3 PRO 93 11.49 +/- 0.53 0.025% * 1.5915% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 13.05 +/- 0.32 0.012% * 1.9699% (0.72 0.02 0.02) = 0.000% QB ALA 61 - HD3 PRO 68 9.64 +/- 0.44 0.074% * 0.2832% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 93 15.47 +/- 0.91 0.005% * 2.3272% (0.85 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 93 15.67 +/- 1.21 0.004% * 2.0549% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 13.18 +/- 0.47 0.011% * 0.4042% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 14.42 +/- 1.62 0.008% * 0.3657% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 19.13 +/- 0.32 0.001% * 2.2710% (0.83 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.77 +/- 0.14 0.002% * 1.2943% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 19.61 +/- 0.84 0.001% * 2.0549% (0.75 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 17.43 +/- 0.57 0.002% * 0.7593% (0.28 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 19.05 +/- 0.88 0.001% * 1.1975% (0.44 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 14.21 +/- 1.75 0.011% * 0.1217% (0.04 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 17.06 +/- 0.53 0.002% * 0.4308% (0.16 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 15.40 +/- 0.55 0.004% * 0.2304% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 16.96 +/- 0.32 0.002% * 0.3506% (0.13 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 17.44 +/- 0.35 0.002% * 0.3798% (0.14 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 14.89 +/- 0.73 0.005% * 0.0767% (0.03 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 26.46 +/- 1.21 0.000% * 0.6840% (0.25 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 25.01 +/- 0.67 0.000% * 0.4142% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 24.55 +/- 0.65 0.000% * 0.3657% (0.13 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 2.21 +/- 0.14 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 3.08 +/- 0.20 99.793% * 98.9959% (0.77 2.00 5.50) = 99.999% kept QG2 VAL 83 - HB THR 94 8.98 +/- 0.47 0.168% * 0.7366% (0.57 0.02 0.02) = 0.001% QD2 LEU 31 - HB THR 94 11.45 +/- 0.36 0.040% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.2: T HB2 PHE 45 - HB THR 94 2.96 +/- 0.20 99.911% * 98.9433% (0.81 2.96 27.20) = 99.999% kept QE LYS+ 111 - HB THR 94 10.49 +/- 0.80 0.073% * 0.6919% (0.83 0.02 0.02) = 0.001% HB2 CYS 21 - HB THR 94 12.84 +/- 0.27 0.016% * 0.3648% (0.44 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 12.86 +/- 0.18 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 3.26 A violated in 20 structures by 9.60 A, eliminated. Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 25.3: O HN THR 94 - HB THR 94 2.42 +/- 0.12 99.970% * 99.3309% (0.83 3.08 25.27) = 100.000% kept HN GLU- 79 - HB THR 94 11.29 +/- 0.24 0.010% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 10.07 +/- 0.21 0.020% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 3.3, residual support = 27.2: HN PHE 45 - HB THR 94 4.24 +/- 0.06 94.159% * 99.4994% (0.81 3.30 27.20) = 99.969% kept HN ALA 110 - HB THR 94 6.85 +/- 0.46 5.841% * 0.5006% (0.67 0.02 0.02) = 0.031% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 4.84 +/- 0.20 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.81 A violated in 20 structures by 1.04 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.99, residual support = 13.8: HN PHE 95 - QG2 THR 94 2.58 +/- 0.16 100.000% *100.0000% (0.97 3.99 13.83) = 100.000% kept Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 3031 (4.33, 5.96, 55.53 ppm): 6 chemical-shift based assignments, quality = 0.676, support = 0.0189, residual support = 0.0189: HA TRP 87 - HA PHE 95 11.21 +/- 0.27 40.484% * 25.3593% (0.76 0.02 0.02) = 52.550% kept HA LEU 104 - HA PHE 95 12.56 +/- 0.15 20.440% * 27.7167% (0.84 0.02 0.02) = 28.999% kept HA PHE 59 - HA PHE 95 11.74 +/- 0.26 30.811% * 8.2742% (0.25 0.02 0.02) = 13.049% kept HA ASP- 86 - HA PHE 95 15.10 +/- 0.22 6.762% * 12.4539% (0.38 0.02 0.02) = 4.311% HA GLU- 14 - HA PHE 95 20.18 +/- 0.57 1.211% * 14.8769% (0.45 0.02 0.02) = 0.922% HA ALA 12 - HA PHE 95 25.72 +/- 1.30 0.290% * 11.3190% (0.34 0.02 0.02) = 0.168% Distance limit 3.88 A violated in 20 structures by 5.89 A, eliminated. Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 73.5: QD PHE 95 - HA PHE 95 2.68 +/- 0.11 99.973% * 99.8140% (0.87 3.44 73.45) = 100.000% kept HN ALA 47 - HA PHE 95 10.59 +/- 0.22 0.027% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3033 (9.33, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 12.0: O HN MET 96 - HA PHE 95 2.19 +/- 0.00 99.993% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 10.73 +/- 0.18 0.007% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.32, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.32 73.45) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.5: O QD PHE 95 - HB2 PHE 95 2.31 +/- 0.02 99.996% * 99.7868% (0.87 3.00 73.45) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.72 +/- 0.29 0.004% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.31, residual support = 73.5: O QD PHE 95 - HB3 PHE 95 2.75 +/- 0.01 99.984% * 99.8068% (0.87 3.31 73.45) = 100.000% kept HN ALA 47 - HB3 PHE 95 11.77 +/- 0.33 0.016% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.19, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.55 +/- 0.03 100.000% *100.0000% (0.53 4.19 73.45) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.86, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.92 +/- 0.10 100.000% *100.0000% (0.53 3.86 73.45) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 0.0196, residual support = 43.1: QG2 VAL 107 - HB3 PHE 95 4.59 +/- 0.11 96.845% * 21.5607% (0.84 0.02 43.94) = 98.156% kept HG13 ILE 119 - HB3 PHE 95 9.12 +/- 0.53 1.672% * 10.6120% (0.41 0.02 0.02) = 0.834% HG13 ILE 103 - HB3 PHE 95 10.06 +/- 0.60 0.929% * 9.6879% (0.38 0.02 0.02) = 0.423% QB ALA 20 - HB3 PHE 95 12.36 +/- 0.35 0.259% * 23.1498% (0.90 0.02 0.02) = 0.282% HG2 LYS+ 121 - HB3 PHE 95 12.64 +/- 0.62 0.232% * 25.3018% (0.98 0.02 0.02) = 0.276% HB3 LEU 31 - HB3 PHE 95 15.69 +/- 0.50 0.062% * 9.6879% (0.38 0.02 0.02) = 0.028% Distance limit 4.31 A violated in 19 structures by 0.28 A, eliminated. Peak unassigned. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.881, residual support = 2.25: QD1 LEU 63 - HB3 PHE 95 3.79 +/- 0.08 96.016% * 85.4023% (0.57 0.88 2.25) = 99.904% kept QD2 LEU 115 - HB3 PHE 95 7.64 +/- 0.43 1.546% * 3.0684% (0.90 0.02 4.01) = 0.058% QD1 LEU 73 - HB3 PHE 95 9.33 +/- 0.79 0.528% * 1.9371% (0.57 0.02 0.02) = 0.012% QD1 LEU 104 - HB3 PHE 95 10.22 +/- 0.59 0.278% * 3.4214% (1.00 0.02 0.02) = 0.012% QG2 ILE 89 - HB3 PHE 95 7.60 +/- 0.14 1.500% * 0.5279% (0.15 0.02 0.02) = 0.010% QD2 LEU 80 - HB3 PHE 95 12.62 +/- 0.66 0.074% * 3.1584% (0.92 0.02 0.02) = 0.003% QG1 VAL 83 - HB3 PHE 95 13.45 +/- 1.00 0.056% * 2.4845% (0.73 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: QG1 VAL 42 - HB3 PHE 95 3.40 +/- 0.20 98.903% * 93.8162% (0.65 0.75 1.49) = 99.976% kept QB ALA 64 - HB3 PHE 95 7.48 +/- 0.23 0.937% * 2.0347% (0.53 0.02 0.02) = 0.021% QB ALA 47 - HB3 PHE 95 11.12 +/- 0.20 0.087% * 2.9555% (0.76 0.02 0.02) = 0.003% HG2 LYS+ 112 - HB3 PHE 95 11.50 +/- 0.64 0.073% * 1.1936% (0.31 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.11, residual support = 43.9: QG2 VAL 107 - HB2 PHE 95 3.66 +/- 0.16 99.179% * 93.4394% (0.34 3.11 43.94) = 99.988% kept HG13 ILE 119 - HB2 PHE 95 8.79 +/- 0.48 0.576% * 1.5776% (0.90 0.02 0.02) = 0.010% HG2 LYS+ 121 - HB2 PHE 95 11.49 +/- 0.60 0.115% * 0.9959% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HB2 PHE 95 13.75 +/- 0.33 0.036% * 1.6239% (0.92 0.02 0.02) = 0.001% HD3 LYS+ 112 - HB2 PHE 95 12.72 +/- 0.87 0.066% * 0.4891% (0.28 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.18 +/- 0.49 0.014% * 1.5259% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 16.68 +/- 1.12 0.012% * 0.3481% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 43.9: T HB VAL 107 - HB2 PHE 95 2.55 +/- 0.25 99.936% * 98.5513% (0.80 4.31 43.94) = 100.000% kept HB3 PHE 45 - HB2 PHE 95 9.55 +/- 0.38 0.042% * 0.2142% (0.38 0.02 1.89) = 0.000% QE LYS+ 112 - HB2 PHE 95 10.81 +/- 0.38 0.019% * 0.2142% (0.38 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 95 17.76 +/- 0.37 0.001% * 0.3921% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.32 +/- 0.71 0.001% * 0.5400% (0.95 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 17.41 +/- 0.72 0.001% * 0.0881% (0.15 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 5.5: QD1 ILE 89 - QG2 THR 94 1.86 +/- 0.13 99.968% * 97.3666% (0.92 0.75 5.50) = 99.999% kept QG2 VAL 83 - QG2 THR 94 7.52 +/- 0.39 0.023% * 1.9321% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - QG2 THR 94 8.90 +/- 0.27 0.009% * 0.7014% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.12, residual support = 2.24: T HA LYS+ 106 - HA MET 96 2.98 +/- 0.21 100.000% *100.0000% (0.97 1.12 2.24) = 100.000% kept Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 46.0: O HN PHE 97 - HA MET 96 2.26 +/- 0.02 99.990% * 99.5705% (0.88 6.07 45.99) = 100.000% kept HN LEU 115 - HA MET 96 10.77 +/- 0.25 0.009% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.11 +/- 0.37 0.002% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.5: O HN MET 96 - HA MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.54) = 100.000% kept Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.95, residual support = 9.67: T QE PHE 45 - HB2 MET 96 3.66 +/- 0.20 99.257% * 97.0404% (0.49 1.95 9.67) = 99.989% kept QD PHE 72 - HB2 MET 96 8.76 +/- 0.26 0.561% * 1.4010% (0.69 0.02 0.02) = 0.008% T HZ PHE 72 - HB2 MET 96 10.56 +/- 0.30 0.182% * 1.5587% (0.76 0.02 0.02) = 0.003% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 46.0: HN PHE 97 - HB2 MET 96 3.97 +/- 0.05 99.854% * 99.4519% (0.92 6.07 45.99) = 100.000% kept HN LEU 115 - HB2 MET 96 13.37 +/- 0.26 0.069% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.14 +/- 0.17 0.076% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 26.40 +/- 1.66 0.001% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.06, residual support = 115.5: O HN MET 96 - HB2 MET 96 2.67 +/- 0.09 100.000% *100.0000% (0.65 4.06 115.54) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 11.43 +/- 0.27 27.198% * 81.6578% (0.99 0.02 0.02) = 62.451% kept QD PHE 72 - HB3 MET 96 9.70 +/- 0.27 72.802% * 18.3422% (0.22 0.02 0.02) = 37.549% kept Distance limit 3.99 A violated in 20 structures by 5.20 A, eliminated. Peak unassigned. Peak 3052 (9.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.97, residual support = 115.5: O HN MET 96 - HB3 MET 96 2.66 +/- 0.08 100.000% *100.0000% (0.65 3.97 115.54) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3053 (0.74, 2.21, 36.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 16.4: QG1 VAL 43 - HB2 MET 96 2.42 +/- 0.39 99.439% * 94.5898% (0.73 2.00 16.41) = 99.995% kept QG1 VAL 41 - HB2 MET 96 6.51 +/- 0.52 0.466% * 0.6853% (0.53 0.02 0.02) = 0.003% QD2 LEU 104 - HB2 MET 96 9.27 +/- 0.22 0.044% * 1.0431% (0.80 0.02 0.02) = 0.000% QG2 VAL 18 - HB2 MET 96 10.43 +/- 0.30 0.024% * 1.2025% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HB2 MET 96 10.73 +/- 0.56 0.019% * 1.2768% (0.98 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 12.09 +/- 0.30 0.009% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3054 (0.08, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 1.5, residual support = 5.99: QD1 ILE 89 - HB2 MET 96 3.94 +/- 0.04 92.756% * 96.5403% (0.69 1.50 6.00) = 99.860% kept QD2 LEU 31 - HB2 MET 96 6.45 +/- 0.40 5.191% * 1.7298% (0.92 0.02 0.02) = 0.100% QG2 VAL 83 - HB2 MET 96 7.52 +/- 0.45 2.053% * 1.7298% (0.92 0.02 0.02) = 0.040% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 6.0: T QD1 ILE 89 - HB3 MET 96 2.82 +/- 0.06 99.747% * 99.2083% (0.69 1.50 6.00) = 99.998% kept QG2 VAL 83 - HB3 MET 96 7.70 +/- 0.43 0.253% * 0.7917% (0.41 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 46.0: HN PHE 97 - HG2 MET 96 3.31 +/- 0.64 99.792% * 99.1286% (0.92 5.60 45.99) = 100.000% kept HN LEU 115 - HB2 PRO 52 10.80 +/- 0.42 0.134% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 13.55 +/- 0.89 0.027% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 13.78 +/- 0.75 0.036% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 16.41 +/- 0.23 0.010% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 28.23 +/- 1.67 0.000% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 34.03 +/- 1.91 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 27.31 +/- 0.29 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.05, residual support = 46.0: HN PHE 97 - HG3 MET 96 2.80 +/- 0.61 99.984% * 99.5685% (0.54 6.05 45.99) = 100.000% kept HN LEU 115 - HG3 MET 96 13.52 +/- 0.54 0.012% * 0.3294% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 16.79 +/- 0.49 0.004% * 0.1021% (0.17 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 2.19, residual support = 8.54: HG13 ILE 103 - HG2 MET 96 3.49 +/- 0.36 85.375% * 48.3879% (0.25 2.39 9.45) = 88.720% kept QG2 THR 94 - HG2 MET 96 5.09 +/- 0.43 11.621% * 45.1439% (0.99 0.56 1.43) = 11.267% kept QG2 THR 94 - HB2 PRO 52 8.76 +/- 0.21 0.381% * 0.4719% (0.29 0.02 0.02) = 0.004% HG3 LYS+ 111 - HB2 PRO 52 6.67 +/- 0.43 2.118% * 0.0735% (0.05 0.02 0.02) = 0.003% HD2 LYS+ 112 - HB2 PRO 52 9.28 +/- 1.20 0.356% * 0.4130% (0.25 0.02 0.02) = 0.003% HB3 LYS+ 112 - HB2 PRO 52 11.12 +/- 0.36 0.091% * 0.4667% (0.29 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 MET 96 13.55 +/- 0.85 0.029% * 1.2979% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 18.43 +/- 0.99 0.005% * 1.5888% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.20 +/- 1.45 0.004% * 1.4060% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.24 +/- 1.13 0.016% * 0.2501% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 23.24 +/- 0.82 0.001% * 0.3813% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 18.96 +/- 0.52 0.004% * 0.1187% (0.07 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.776, support = 2.57, residual support = 9.45: QG2 ILE 103 - HG2 MET 96 4.26 +/- 0.53 29.005% * 73.4960% (1.00 3.02 9.45) = 56.556% kept QD1 ILE 103 - HG2 MET 96 3.56 +/- 0.64 69.230% * 23.6425% (0.49 1.99 9.45) = 43.424% kept QD2 LEU 40 - HG2 MET 96 7.01 +/- 0.49 1.324% * 0.4619% (0.95 0.02 0.02) = 0.016% QD1 LEU 67 - HG2 MET 96 10.21 +/- 0.59 0.134% * 0.4712% (0.97 0.02 0.02) = 0.002% HB VAL 75 - HG2 MET 96 10.10 +/- 0.55 0.156% * 0.1833% (0.38 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 13.19 +/- 0.50 0.030% * 0.2962% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG2 MET 96 14.47 +/- 0.57 0.018% * 0.4840% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 13.52 +/- 0.33 0.025% * 0.1422% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 14.94 +/- 0.46 0.014% * 0.1507% (0.31 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 15.85 +/- 0.30 0.010% * 0.1431% (0.29 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 15.91 +/- 0.35 0.009% * 0.1384% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 14.53 +/- 0.36 0.016% * 0.0538% (0.11 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 17.43 +/- 0.40 0.005% * 0.1357% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 15.16 +/- 0.23 0.013% * 0.0443% (0.09 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 16.53 +/- 0.82 0.007% * 0.0698% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 19.78 +/- 0.22 0.003% * 0.0870% (0.18 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.237, support = 0.405, residual support = 0.496: HG LEU 98 - HG3 MET 96 3.70 +/- 0.94 57.815% * 21.3041% (0.25 0.24 0.38) = 63.941% kept QB LEU 98 - HG3 MET 96 4.71 +/- 0.29 13.898% * 41.2193% (0.14 0.85 0.38) = 29.740% kept HG3 LYS+ 106 - HG3 MET 96 4.58 +/- 0.89 27.134% * 4.3602% (0.61 0.02 2.24) = 6.142% kept HB VAL 42 - HG3 MET 96 8.55 +/- 0.43 0.413% * 3.9191% (0.54 0.02 0.02) = 0.084% HB3 LEU 73 - HG3 MET 96 10.58 +/- 0.59 0.127% * 4.1338% (0.57 0.02 0.02) = 0.027% QB ALA 84 - HG3 MET 96 9.70 +/- 0.39 0.226% * 2.2991% (0.32 0.02 0.02) = 0.027% HG3 LYS+ 102 - HG3 MET 96 11.09 +/- 0.63 0.088% * 4.2173% (0.59 0.02 0.02) = 0.019% HB3 ASP- 44 - HG3 MET 96 9.63 +/- 0.48 0.236% * 0.8648% (0.12 0.02 0.02) = 0.011% HB3 PRO 93 - HG3 MET 96 12.92 +/- 0.14 0.039% * 2.4740% (0.34 0.02 0.02) = 0.005% HG3 LYS+ 33 - HG3 MET 96 15.87 +/- 0.51 0.010% * 3.6501% (0.51 0.02 0.02) = 0.002% HB2 LYS+ 112 - HG3 MET 96 18.65 +/- 0.47 0.004% * 4.3312% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 19.28 +/- 0.53 0.003% * 3.9191% (0.54 0.02 0.02) = 0.001% QB ALA 124 - HG3 MET 96 18.46 +/- 1.01 0.005% * 1.3488% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 23.01 +/- 1.54 0.002% * 1.9592% (0.27 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.185, support = 2.29, residual support = 8.85: HG13 ILE 103 - HG3 MET 96 3.12 +/- 0.50 95.440% * 35.9436% (0.15 2.39 9.45) = 92.597% kept QG2 THR 94 - HG3 MET 96 5.40 +/- 0.20 4.520% * 60.6734% (0.60 1.01 1.43) = 7.402% kept HB3 LEU 71 - HG3 MET 96 13.17 +/- 0.59 0.026% * 0.9666% (0.49 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 18.42 +/- 0.49 0.003% * 1.1832% (0.59 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HG3 MET 96 19.28 +/- 1.06 0.002% * 1.0471% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.47 +/- 0.72 0.009% * 0.1862% (0.09 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.498, support = 2.72, residual support = 9.45: QG2 ILE 103 - HG3 MET 96 3.96 +/- 0.56 37.803% * 73.5381% (0.61 3.05 9.45) = 65.583% kept QD1 ILE 103 - HG3 MET 96 3.54 +/- 0.66 59.652% * 24.4380% (0.30 2.08 9.45) = 34.391% kept QD2 LEU 40 - HG3 MET 96 6.51 +/- 0.45 2.188% * 0.4567% (0.57 0.02 0.02) = 0.024% QD1 LEU 67 - HG3 MET 96 9.84 +/- 0.68 0.164% * 0.4659% (0.59 0.02 0.02) = 0.002% HB VAL 75 - HG3 MET 96 10.36 +/- 0.66 0.131% * 0.1812% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 12.91 +/- 0.38 0.033% * 0.2928% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG3 MET 96 14.52 +/- 0.48 0.016% * 0.4785% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 14.67 +/- 0.63 0.013% * 0.1490% (0.19 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.51, residual support = 11.1: O HN LEU 98 - HA PHE 97 2.20 +/- 0.01 100.000% *100.0000% (0.80 3.51 11.15) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.74, residual support = 62.6: O HN PHE 97 - HA PHE 97 2.94 +/- 0.00 99.984% * 99.4498% (0.90 4.74 62.63) = 100.000% kept HN LEU 115 - HA PHE 97 13.09 +/- 0.29 0.013% * 0.4200% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.91 +/- 0.34 0.003% * 0.1302% (0.28 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3065 (7.15, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.44, residual support = 62.6: O T QD PHE 97 - HB2 PHE 97 2.46 +/- 0.06 99.941% * 99.3176% (0.45 2.44 62.63) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 8.58 +/- 0.38 0.059% * 0.6824% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3066 (7.80, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.34, residual support = 57.3: HN ASP- 105 - HB2 PHE 97 1.86 +/- 0.05 100.000% * 99.8919% (0.95 7.34 57.32) = 100.000% kept HN ALA 88 - HB2 PHE 97 14.60 +/- 0.24 0.000% * 0.1081% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3067 (8.40, 2.99, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.84, residual support = 62.6: O HN PHE 97 - HB2 PHE 97 2.33 +/- 0.07 99.991% * 99.4620% (0.90 4.84 62.63) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.44 +/- 0.34 0.007% * 0.4107% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 15.18 +/- 0.41 0.001% * 0.1273% (0.28 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 57.3: T HB3 ASP- 105 - HB2 PHE 97 2.51 +/- 0.43 95.950% * 95.8376% (0.99 3.77 57.32) = 99.988% kept T QB LYS+ 106 - HB2 PHE 97 5.55 +/- 0.25 1.120% * 0.4105% (0.80 0.02 11.69) = 0.005% HB ILE 103 - HB2 PHE 97 6.26 +/- 0.31 0.743% * 0.5127% (1.00 0.02 2.83) = 0.004% HG12 ILE 103 - HB2 PHE 97 5.48 +/- 0.73 2.170% * 0.1015% (0.20 0.02 2.83) = 0.002% QB LYS+ 33 - HB2 PHE 97 15.20 +/- 0.26 0.003% * 0.4850% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PHE 97 16.49 +/- 0.67 0.002% * 0.5115% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 16.20 +/- 0.45 0.002% * 0.4598% (0.90 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 15.00 +/- 0.39 0.003% * 0.2108% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 15.14 +/- 0.29 0.003% * 0.1924% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 15.02 +/- 0.67 0.003% * 0.1278% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 19.23 +/- 0.18 0.001% * 0.4282% (0.84 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 18.98 +/- 0.33 0.001% * 0.2108% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 23.07 +/- 0.27 0.000% * 0.5115% (1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.288, support = 4.09, residual support = 12.3: T HB2 LEU 104 - HB2 PHE 97 3.35 +/- 0.29 43.051% * 65.3134% (0.31 4.74 17.45) = 64.829% kept QG2 ILE 103 - HB2 PHE 97 3.30 +/- 0.33 47.086% * 32.3274% (0.25 2.90 2.83) = 35.095% kept QD2 LEU 40 - HB2 PHE 97 4.43 +/- 0.25 9.003% * 0.3351% (0.38 0.02 0.75) = 0.070% QD1 LEU 67 - HB2 PHE 97 6.90 +/- 0.95 0.684% * 0.3046% (0.34 0.02 0.02) = 0.005% QD1 ILE 119 - HB2 PHE 97 11.01 +/- 0.95 0.046% * 0.5416% (0.61 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 9.27 +/- 0.93 0.117% * 0.1767% (0.20 0.02 0.02) = 0.000% HB VAL 75 - HB2 PHE 97 13.89 +/- 0.55 0.009% * 0.8447% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 16.07 +/- 0.56 0.004% * 0.1564% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.296, support = 3.12, residual support = 16.3: HB2 LEU 104 - HB3 PHE 97 2.35 +/- 0.19 76.561% * 75.4136% (0.29 3.30 17.45) = 93.076% kept T QD2 LEU 40 - HB3 PHE 97 3.00 +/- 0.28 20.538% * 20.8578% (0.36 0.75 0.75) = 6.906% kept QG2 ILE 103 - HB3 PHE 97 4.23 +/- 0.29 2.553% * 0.3695% (0.24 0.02 2.83) = 0.015% QD1 LEU 67 - HB3 PHE 97 6.07 +/- 0.98 0.327% * 0.5055% (0.32 0.02 0.02) = 0.003% QD1 ILE 119 - HB3 PHE 97 11.25 +/- 0.95 0.008% * 0.8989% (0.57 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 10.71 +/- 0.91 0.010% * 0.2933% (0.19 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 14.29 +/- 0.54 0.002% * 1.4019% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.19 +/- 0.67 0.001% * 0.2595% (0.17 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.74, residual support = 62.6: O T QD PHE 97 - HB3 PHE 97 2.35 +/- 0.04 99.967% * 99.1444% (0.87 2.74 62.63) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 9.03 +/- 0.39 0.033% * 0.6809% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 25.36 +/- 0.12 0.000% * 0.1748% (0.21 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3072 (7.82, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 5.14, residual support = 57.3: HN ASP- 105 - HB3 PHE 97 2.62 +/- 0.26 99.997% * 99.0169% (0.46 5.14 57.32) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.67 +/- 0.22 0.003% * 0.6862% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 20.52 +/- 0.16 0.001% * 0.2969% (0.36 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.19, residual support = 62.6: O HN PHE 97 - HB3 PHE 97 3.55 +/- 0.05 99.940% * 99.4982% (0.85 5.19 62.63) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.63 +/- 0.32 0.050% * 0.3831% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 16.49 +/- 0.37 0.010% * 0.1188% (0.26 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 2.29, residual support = 57.3: HB3 ASP- 105 - HB3 PHE 97 3.42 +/- 0.35 96.722% * 91.1429% (0.72 2.29 57.32) = 99.969% kept QB LYS+ 106 - HB3 PHE 97 7.04 +/- 0.27 1.389% * 1.0198% (0.93 0.02 11.69) = 0.016% HB ILE 103 - HB3 PHE 97 6.90 +/- 0.23 1.762% * 0.7146% (0.65 0.02 2.83) = 0.014% HB3 LYS+ 38 - HB3 PHE 97 13.50 +/- 0.63 0.029% * 0.7555% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.17 +/- 0.32 0.022% * 0.9024% (0.82 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 13.71 +/- 0.39 0.027% * 0.5474% (0.50 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 15.14 +/- 0.71 0.018% * 0.6730% (0.61 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 16.09 +/- 0.22 0.010% * 0.9024% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 17.72 +/- 0.44 0.006% * 0.9604% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 20.02 +/- 0.17 0.003% * 1.0040% (0.91 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.53 +/- 0.48 0.006% * 0.3905% (0.36 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 18.36 +/- 0.24 0.005% * 0.2316% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 23.89 +/- 0.26 0.001% * 0.7555% (0.69 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 4.97, residual support = 29.5: HG12 ILE 103 - HA LEU 98 2.95 +/- 0.62 93.136% * 92.0438% (0.25 4.97 29.53) = 99.902% kept QB LYS+ 102 - HA LEU 98 5.54 +/- 0.41 5.025% * 1.4546% (0.98 0.02 0.59) = 0.085% HB VAL 41 - HA LEU 98 7.11 +/- 0.91 1.758% * 0.5570% (0.38 0.02 14.90) = 0.011% HB2 LEU 71 - HA LEU 98 10.86 +/- 0.25 0.062% * 1.4807% (1.00 0.02 0.02) = 0.001% QB LYS+ 66 - HA LEU 98 14.57 +/- 0.38 0.010% * 0.8402% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.37 +/- 0.27 0.004% * 1.4840% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 17.89 +/- 0.14 0.003% * 1.2396% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 19.55 +/- 0.51 0.002% * 0.9001% (0.61 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 29.5: HA ILE 103 - HA LEU 98 1.98 +/- 0.10 99.729% * 94.1073% (0.73 2.96 29.53) = 99.999% kept HA LEU 104 - HA LEU 98 5.44 +/- 0.23 0.260% * 0.2437% (0.28 0.02 4.46) = 0.001% HA ASP- 44 - HA LEU 98 11.59 +/- 0.22 0.003% * 0.7861% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 9.82 +/- 0.23 0.007% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 15.34 +/- 0.43 0.000% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 16.68 +/- 0.31 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 18.45 +/- 0.38 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 21.23 +/- 0.65 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 25.55 +/- 1.76 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 22.82 +/- 0.34 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 27.61 +/- 1.72 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.16 +/- 0.16 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.388: HN ASP- 105 - HA LEU 98 4.83 +/- 0.35 99.811% * 71.5947% (0.95 0.02 0.39) = 99.925% kept HN ALA 88 - HA LEU 98 13.97 +/- 0.33 0.189% * 28.4053% (0.38 0.02 0.02) = 0.075% Distance limit 4.30 A violated in 18 structures by 0.53 A, eliminated. Peak unassigned. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.98, residual support = 15.8: O HN LYS+ 99 - HA LEU 98 2.25 +/- 0.01 99.983% * 98.9857% (0.80 3.98 15.84) = 100.000% kept HE1 HIS 122 - HA LEU 98 11.38 +/- 2.52 0.010% * 0.4509% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HA LEU 98 10.91 +/- 0.37 0.008% * 0.2118% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 21.03 +/- 1.08 0.000% * 0.3516% (0.57 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 4.46: HN LEU 104 - HA LEU 98 2.91 +/- 0.30 99.981% * 99.3808% (0.92 2.11 4.46) = 100.000% kept HN PHE 72 - HA LEU 98 12.52 +/- 0.19 0.019% * 0.6192% (0.61 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.21, residual support = 83.2: O HN LEU 98 - HA LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.98 5.21 83.23) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.561, support = 3.98, residual support = 29.5: HG12 ILE 103 - QB LEU 98 2.83 +/- 0.22 89.522% * 94.9886% (0.56 3.99 29.53) = 99.951% kept T HB VAL 41 - QB LEU 98 4.92 +/- 0.83 7.114% * 0.3586% (0.42 0.02 14.90) = 0.030% HB ILE 103 - QB LEU 98 5.03 +/- 0.12 2.939% * 0.5060% (0.60 0.02 29.53) = 0.017% HB3 ASP- 105 - QB LEU 98 8.21 +/- 0.36 0.169% * 0.4468% (0.53 0.02 0.39) = 0.001% T QB LYS+ 106 - QB LEU 98 8.00 +/- 0.30 0.187% * 0.2274% (0.27 0.02 0.02) = 0.000% T QB LYS+ 33 - QB LEU 98 9.93 +/- 0.31 0.051% * 0.3586% (0.42 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.99 +/- 0.31 0.006% * 0.2274% (0.27 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 16.37 +/- 0.58 0.003% * 0.5349% (0.63 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 15.49 +/- 0.45 0.003% * 0.3028% (0.36 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 15.86 +/- 0.27 0.003% * 0.2513% (0.30 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 18.72 +/- 0.46 0.001% * 0.6606% (0.78 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.41 +/- 0.25 0.001% * 0.6606% (0.78 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 23.82 +/- 0.28 0.000% * 0.4765% (0.56 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.62, residual support = 15.8: HN LYS+ 99 - QB LEU 98 3.06 +/- 0.04 99.610% * 97.1955% (0.27 3.63 15.84) = 99.995% kept HN ASN 35 - QB LEU 98 7.97 +/- 0.34 0.334% * 1.4512% (0.72 0.02 0.02) = 0.005% HE1 HIS 122 - QB LEU 98 11.55 +/- 2.30 0.052% * 0.4332% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 18.03 +/- 1.20 0.003% * 0.2681% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 22.69 +/- 1.77 0.001% * 0.6521% (0.33 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 1.15, residual support = 14.9: HN VAL 41 - QB LEU 98 4.07 +/- 0.09 100.000% *100.0000% (0.85 1.15 14.90) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.17, residual support = 83.2: O HN LEU 98 - QB LEU 98 3.05 +/- 0.07 100.000% *100.0000% (0.85 5.17 83.23) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3085 (5.52, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.04, residual support = 83.2: O HA LEU 98 - HG LEU 98 3.41 +/- 0.32 100.000% *100.0000% (0.69 4.04 83.23) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.16, residual support = 83.2: HN LEU 98 - HG LEU 98 2.43 +/- 0.52 100.000% *100.0000% (0.98 4.16 83.23) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.46, residual support = 29.5: T HA ILE 103 - QD1 LEU 98 3.19 +/- 0.16 98.102% * 89.0797% (0.25 3.46 29.53) = 99.971% kept T HA LEU 104 - QD1 LEU 98 6.71 +/- 0.21 1.138% * 1.5768% (0.76 0.02 4.46) = 0.021% HA ASP- 44 - QD1 LEU 98 7.76 +/- 0.62 0.550% * 0.8483% (0.41 0.02 0.02) = 0.005% HA ASP- 86 - QD1 LEU 98 9.93 +/- 0.31 0.112% * 2.0587% (1.00 0.02 0.02) = 0.003% HA SER 85 - QD1 LEU 98 10.87 +/- 0.15 0.065% * 0.7038% (0.34 0.02 0.02) = 0.001% HB THR 77 - QD1 LEU 98 12.47 +/- 0.38 0.028% * 0.7038% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.09 +/- 0.93 0.003% * 2.0587% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 21.98 +/- 1.69 0.001% * 2.0451% (0.99 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 23.75 +/- 1.55 0.001% * 0.9251% (0.45 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 0.0199, residual support = 0.0199: HD1 TRP 27 - QD1 LEU 98 9.65 +/- 0.43 61.669% * 33.8723% (0.84 0.02 0.02) = 67.411% kept QD PHE 59 - QD1 LEU 98 11.85 +/- 0.62 18.588% * 33.8723% (0.84 0.02 0.02) = 20.318% kept HE21 GLN 30 - QD1 LEU 98 12.05 +/- 1.10 18.431% * 19.7390% (0.49 0.02 0.02) = 11.741% kept HH2 TRP 49 - QD1 LEU 98 18.35 +/- 0.50 1.312% * 12.5164% (0.31 0.02 0.02) = 0.530% Distance limit 3.90 A violated in 20 structures by 5.00 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.35, residual support = 18.6: T QD1 LEU 104 - HB2 LYS+ 99 2.31 +/- 0.29 99.958% * 97.6792% (0.69 3.35 18.57) = 100.000% kept T QD1 LEU 73 - HB2 LYS+ 99 9.80 +/- 0.84 0.022% * 0.1311% (0.15 0.02 0.02) = 0.000% T QD1 LEU 63 - HB2 LYS+ 99 10.62 +/- 0.52 0.014% * 0.1311% (0.15 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 14.54 +/- 0.32 0.002% * 0.4809% (0.57 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 15.99 +/- 0.66 0.001% * 0.8476% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 15.00 +/- 0.53 0.002% * 0.3492% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 16.71 +/- 0.65 0.001% * 0.3809% (0.45 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.17, residual support = 15.5: T QD2 LEU 40 - HB2 LYS+ 99 3.15 +/- 0.72 96.110% * 95.6025% (0.95 2.17 15.51) = 99.967% kept QG2 ILE 103 - HB2 LYS+ 99 6.52 +/- 0.30 2.127% * 0.9274% (1.00 0.02 0.02) = 0.021% QD1 LEU 67 - HB2 LYS+ 99 7.99 +/- 0.93 0.654% * 0.8970% (0.97 0.02 0.02) = 0.006% QD1 ILE 103 - HB2 LYS+ 99 7.53 +/- 0.57 1.003% * 0.4524% (0.49 0.02 0.02) = 0.005% QD2 LEU 71 - HB2 LYS+ 99 11.20 +/- 0.62 0.079% * 0.5637% (0.61 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 14.29 +/- 0.50 0.018% * 0.2869% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 19.41 +/- 0.85 0.003% * 0.9212% (0.99 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 17.06 +/- 0.54 0.007% * 0.3488% (0.38 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.73, residual support = 174.5: O HN LYS+ 99 - HB2 LYS+ 99 2.97 +/- 0.20 99.846% * 97.8378% (0.31 4.73 174.50) = 99.999% kept HN ASN 35 - HB2 LYS+ 99 10.89 +/- 0.59 0.047% * 1.1188% (0.84 0.02 0.02) = 0.001% HE1 HIS 122 - HB2 LYS+ 99 10.40 +/- 2.49 0.105% * 0.3340% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 19.76 +/- 1.11 0.001% * 0.2067% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 24.52 +/- 1.92 0.000% * 0.5027% (0.38 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3092 (8.34, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.08, residual support = 174.5: O HN LYS+ 99 - HA LYS+ 99 2.89 +/- 0.02 99.748% * 99.2030% (0.80 5.08 174.50) = 100.000% kept HN ASN 35 - HA LYS+ 99 8.16 +/- 0.60 0.221% * 0.1664% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 99 12.05 +/- 2.47 0.029% * 0.3543% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 18.51 +/- 1.20 0.002% * 0.2763% (0.57 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.78, residual support = 40.3: O HN GLU- 100 - HA LYS+ 99 2.22 +/- 0.04 100.000% *100.0000% (0.84 6.78 40.29) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.844, support = 5.38, residual support = 181.5: O QE LYS+ 99 - HG2 LYS+ 99 2.73 +/- 0.52 45.839% * 81.6623% (0.99 5.58 174.50) = 79.930% kept O QE LYS+ 38 - HG2 LYS+ 38 2.61 +/- 0.46 53.945% * 17.4228% (0.26 4.58 209.30) = 20.069% kept QE LYS+ 38 - HG2 LYS+ 99 8.20 +/- 0.76 0.099% * 0.2791% (0.95 0.02 0.02) = 0.001% QE LYS+ 102 - HG2 LYS+ 99 9.33 +/- 0.83 0.037% * 0.2255% (0.76 0.02 0.92) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 8.65 +/- 0.98 0.044% * 0.0797% (0.27 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.49 +/- 0.21 0.028% * 0.1007% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 12.58 +/- 1.29 0.005% * 0.0615% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 17.70 +/- 0.67 0.001% * 0.1108% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 15.88 +/- 0.37 0.001% * 0.0274% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 17.66 +/- 0.39 0.001% * 0.0302% (0.10 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.08, residual support = 174.4: O T HA LYS+ 99 - HG2 LYS+ 99 2.70 +/- 0.21 77.631% * 97.7686% (0.84 7.08 174.50) = 99.957% kept HA LEU 40 - HG2 LYS+ 99 3.79 +/- 0.44 12.840% * 0.1872% (0.57 0.02 15.51) = 0.032% HA ASN 35 - HG2 LYS+ 38 3.97 +/- 0.32 9.126% * 0.0853% (0.26 0.02 0.02) = 0.010% HA ASN 35 - HG2 LYS+ 99 7.82 +/- 0.75 0.163% * 0.3128% (0.95 0.02 0.02) = 0.001% T HA LYS+ 99 - HG2 LYS+ 38 7.81 +/- 0.44 0.156% * 0.0753% (0.23 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.63 +/- 0.20 0.077% * 0.0510% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 17.07 +/- 0.62 0.001% * 0.3300% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 15.67 +/- 0.66 0.002% * 0.1241% (0.38 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 20.11 +/- 1.47 0.001% * 0.1241% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 16.65 +/- 0.55 0.001% * 0.0338% (0.10 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 24.67 +/- 0.25 0.000% * 0.3191% (0.97 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 19.03 +/- 2.16 0.001% * 0.0338% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 24.16 +/- 0.37 0.000% * 0.1610% (0.49 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 23.70 +/- 0.45 0.000% * 0.1360% (0.41 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 23.80 +/- 0.74 0.000% * 0.0899% (0.27 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 30.19 +/- 0.24 0.000% * 0.0870% (0.26 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 28.81 +/- 0.31 0.000% * 0.0371% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 31.07 +/- 0.47 0.000% * 0.0439% (0.13 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3097 (4.41, 3.81, 57.72 ppm): 20 chemical-shift based assignments, quality = 0.624, support = 0.0198, residual support = 1.35: HA LEU 40 - HA GLU- 100 6.58 +/- 0.26 14.728% * 11.5542% (0.80 0.02 0.02) = 67.270% kept HA SER 37 - HA LYS+ 38 5.18 +/- 0.04 60.519% * 0.6663% (0.05 0.02 8.39) = 15.942% kept HA SER 37 - HA GLU- 100 9.25 +/- 1.00 2.252% * 11.0274% (0.76 0.02 0.02) = 9.816% kept HA LEU 40 - HA LYS+ 38 6.17 +/- 0.04 21.283% * 0.6982% (0.05 0.02 0.02) = 5.874% kept HA VAL 42 - HA GLU- 100 11.63 +/- 0.36 0.484% * 3.2125% (0.22 0.02 0.02) = 0.614% HA GLU- 15 - HA GLU- 100 17.92 +/- 0.63 0.036% * 13.6497% (0.95 0.02 0.02) = 0.195% HA SER 13 - HA GLU- 100 21.71 +/- 1.76 0.013% * 13.6497% (0.95 0.02 0.02) = 0.069% HA GLN 17 - HA GLU- 100 20.86 +/- 0.51 0.014% * 11.0274% (0.76 0.02 0.02) = 0.063% HA GLU- 15 - HA LYS+ 38 14.94 +/- 0.52 0.109% * 0.8248% (0.06 0.02 0.02) = 0.035% HA VAL 42 - HA LYS+ 38 11.77 +/- 0.19 0.444% * 0.1941% (0.01 0.02 0.02) = 0.034% HA THR 46 - HA GLU- 100 23.92 +/- 0.37 0.006% * 12.0525% (0.84 0.02 0.02) = 0.030% T HA PRO 58 - HA GLU- 100 27.02 +/- 0.45 0.003% * 13.3201% (0.92 0.02 0.02) = 0.016% HA LEU 123 - HA GLU- 100 21.34 +/- 0.51 0.013% * 2.8556% (0.20 0.02 0.02) = 0.014% HA SER 13 - HA LYS+ 38 18.03 +/- 1.96 0.043% * 0.8248% (0.06 0.02 0.02) = 0.014% HA GLN 17 - HA LYS+ 38 18.73 +/- 0.26 0.027% * 0.6663% (0.05 0.02 0.02) = 0.007% HA ILE 56 - HA GLU- 100 27.55 +/- 0.24 0.003% * 1.9528% (0.14 0.02 0.02) = 0.002% HA THR 46 - HA LYS+ 38 23.94 +/- 0.25 0.006% * 0.7283% (0.05 0.02 0.02) = 0.002% T HA PRO 58 - HA LYS+ 38 26.39 +/- 0.35 0.003% * 0.8049% (0.06 0.02 0.02) = 0.001% HA LEU 123 - HA LYS+ 38 21.73 +/- 0.71 0.011% * 0.1726% (0.01 0.02 0.02) = 0.001% HA ILE 56 - HA LYS+ 38 27.72 +/- 0.21 0.003% * 0.1180% (0.01 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 14.9: O HN GLY 101 - HA GLU- 100 3.01 +/- 0.39 97.794% * 99.9687% (1.00 3.86 14.95) = 99.999% kept HN GLY 101 - HA LYS+ 38 6.34 +/- 1.00 2.206% * 0.0313% (0.06 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.9: O HN GLU- 100 - HA GLU- 100 2.28 +/- 0.14 96.155% * 99.9811% (0.84 6.39 75.90) = 99.999% kept HN GLU- 100 - HA LYS+ 38 4.04 +/- 0.59 3.845% * 0.0189% (0.05 0.02 0.02) = 0.001% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3100 (4.00, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.652, support = 0.018, residual support = 0.018: HA VAL 70 - HB2 GLU- 100 12.14 +/- 0.41 27.179% * 11.7220% (0.84 0.02 0.02) = 42.400% kept T HA LYS+ 33 - HB2 GLU- 100 13.74 +/- 0.70 12.814% * 14.0027% (1.00 0.02 0.02) = 23.879% kept HB2 SER 37 - HB2 GLU- 100 11.68 +/- 0.74 34.296% * 2.7773% (0.20 0.02 0.02) = 12.676% kept T HA GLN 32 - HB2 GLU- 100 12.85 +/- 0.78 19.481% * 4.3315% (0.31 0.02 0.02) = 11.230% kept T HA GLU- 29 - HB2 GLU- 100 17.84 +/- 0.71 2.669% * 13.7559% (0.98 0.02 0.02) = 4.885% HA VAL 18 - HB2 GLU- 100 19.63 +/- 0.44 1.525% * 13.5436% (0.97 0.02 0.02) = 2.748% T HA GLN 116 - HB2 GLU- 100 23.88 +/- 0.89 0.501% * 11.7220% (0.84 0.02 0.02) = 0.781% HB2 SER 82 - HB2 GLU- 100 24.90 +/- 0.81 0.380% * 12.9548% (0.92 0.02 0.02) = 0.654% HA ALA 88 - HB2 GLU- 100 21.44 +/- 0.79 0.958% * 4.7871% (0.34 0.02 0.02) = 0.610% HA SER 48 - HB2 GLU- 100 31.19 +/- 0.49 0.096% * 7.9453% (0.57 0.02 0.02) = 0.102% HD2 PRO 52 - HB2 GLU- 100 30.96 +/- 0.84 0.103% * 2.4578% (0.18 0.02 0.02) = 0.034% Distance limit 3.78 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.31, residual support = 40.3: HG2 LYS+ 99 - HG2 GLU- 100 3.37 +/- 0.08 91.404% * 97.5118% (0.45 5.31 40.29) = 99.955% kept HG2 LYS+ 38 - HG2 GLU- 100 5.25 +/- 0.82 8.559% * 0.4636% (0.57 0.02 0.02) = 0.044% HB2 LEU 31 - HG2 GLU- 100 13.18 +/- 1.13 0.029% * 0.1434% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 17.55 +/- 0.56 0.005% * 0.7343% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 20.05 +/- 0.75 0.002% * 0.8026% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 22.18 +/- 1.11 0.001% * 0.1620% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.78 +/- 0.88 0.000% * 0.1823% (0.22 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.12, residual support = 40.3: HG2 LYS+ 99 - HG3 GLU- 100 2.05 +/- 0.16 99.864% * 96.8130% (0.45 4.12 40.29) = 99.999% kept HG2 LYS+ 38 - HG3 GLU- 100 6.40 +/- 0.65 0.134% * 0.5938% (0.57 0.02 0.02) = 0.001% QB ALA 88 - HG3 GLU- 100 16.93 +/- 0.33 0.000% * 0.9406% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 GLU- 100 13.40 +/- 0.71 0.001% * 0.1837% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 19.44 +/- 0.24 0.000% * 1.0280% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 22.18 +/- 0.64 0.000% * 0.2075% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 25.55 +/- 0.75 0.000% * 0.2335% (0.22 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.47, residual support = 75.9: O HA GLU- 100 - HG3 GLU- 100 3.18 +/- 0.33 91.094% * 98.8312% (1.00 4.47 75.90) = 99.991% kept HA LYS+ 38 - HG3 GLU- 100 4.93 +/- 0.74 8.904% * 0.0877% (0.20 0.02 0.02) = 0.009% HA VAL 83 - HG3 GLU- 100 20.59 +/- 0.46 0.001% * 0.4432% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 27.40 +/- 0.32 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HB2 CYSS 53 - HG3 GLU- 100 27.91 +/- 0.60 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.33, residual support = 75.9: HN GLU- 100 - HG3 GLU- 100 2.47 +/- 0.33 100.000% *100.0000% (0.97 4.33 75.90) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 75.9: HN GLU- 100 - HG2 GLU- 100 2.94 +/- 0.75 100.000% *100.0000% (0.84 6.52 75.90) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.67, residual support = 159.2: O HN LYS+ 102 - QB LYS+ 102 2.55 +/- 0.10 99.191% * 98.4522% (1.00 4.67 159.20) = 99.999% kept HN THR 39 - HB VAL 41 6.42 +/- 1.08 0.655% * 0.1151% (0.27 0.02 0.02) = 0.001% HN GLU- 36 - HB VAL 41 8.68 +/- 0.77 0.075% * 0.1832% (0.43 0.02 0.02) = 0.000% HN LYS+ 102 - HB VAL 41 9.96 +/- 1.75 0.045% * 0.1894% (0.45 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 11.57 +/- 1.47 0.014% * 0.2562% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 13.82 +/- 1.48 0.005% * 0.4077% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 11.76 +/- 1.19 0.013% * 0.1228% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 14.55 +/- 0.42 0.003% * 0.2733% (0.65 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.48, residual support = 22.6: HN ILE 103 - QB LYS+ 102 3.24 +/- 0.30 99.874% * 98.9513% (1.00 5.48 22.56) = 100.000% kept HN ILE 103 - HB VAL 41 10.90 +/- 0.85 0.101% * 0.1622% (0.45 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 16.90 +/- 0.71 0.005% * 0.3414% (0.95 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 17.17 +/- 0.64 0.005% * 0.1899% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 17.84 +/- 1.30 0.005% * 0.1534% (0.43 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.43 +/- 1.25 0.006% * 0.0853% (0.24 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 18.48 +/- 0.98 0.004% * 0.0361% (0.10 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 21.41 +/- 0.43 0.001% * 0.0804% (0.22 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.38, residual support = 159.2: HN LYS+ 102 - HG2 LYS+ 102 3.59 +/- 0.39 98.688% * 99.2052% (0.73 4.38 159.20) = 99.997% kept HN ASP- 105 - HG2 LYS+ 102 9.42 +/- 1.52 1.216% * 0.2341% (0.38 0.02 0.02) = 0.003% HN GLU- 36 - HG2 LYS+ 102 15.30 +/- 1.26 0.023% * 0.3281% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 13.17 +/- 1.34 0.062% * 0.1092% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 16.86 +/- 0.76 0.012% * 0.1234% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.575, support = 0.0169, residual support = 0.0169: HA LYS+ 121 - HA ILE 103 13.02 +/- 0.59 20.822% * 7.2359% (0.69 0.02 0.02) = 26.592% kept HB THR 94 - HA ILE 103 13.42 +/- 0.21 17.138% * 8.0503% (0.76 0.02 0.02) = 24.352% kept T QB SER 117 - HA ILE 103 13.53 +/- 0.52 16.351% * 3.5932% (0.34 0.02 0.02) = 10.370% kept T QB SER 85 - HA ILE 103 16.41 +/- 0.31 5.099% * 9.4472% (0.90 0.02 0.02) = 8.502% kept HA2 GLY 16 - HA THR 39 13.96 +/- 0.50 13.689% * 3.1212% (0.30 0.02 0.02) = 7.541% kept HA ALA 120 - HA ILE 103 17.11 +/- 0.49 3.972% * 10.4407% (0.99 0.02 0.02) = 7.320% kept HA LYS+ 65 - HA THR 39 15.38 +/- 0.47 7.614% * 2.9069% (0.28 0.02 0.02) = 3.907% HA LYS+ 65 - HA ILE 103 19.45 +/- 0.34 1.856% * 8.7987% (0.84 0.02 0.02) = 2.882% HA2 GLY 16 - HA ILE 103 20.41 +/- 0.44 1.391% * 9.4472% (0.90 0.02 0.02) = 2.320% HA LYS+ 121 - HA THR 39 16.63 +/- 0.76 4.807% * 2.3906% (0.23 0.02 0.02) = 2.028% T QB SER 48 - HA ILE 103 23.02 +/- 0.20 0.667% * 9.1375% (0.87 0.02 0.02) = 1.076% HA ALA 120 - HA THR 39 19.78 +/- 0.69 1.671% * 3.4494% (0.33 0.02 0.02) = 1.017% HB THR 94 - HA THR 39 20.87 +/- 0.19 1.201% * 2.6597% (0.25 0.02 0.02) = 0.564% T QB SER 85 - HA THR 39 22.82 +/- 0.26 0.705% * 3.1212% (0.30 0.02 0.02) = 0.389% T QB SER 117 - HA THR 39 19.92 +/- 0.63 1.601% * 1.1871% (0.11 0.02 0.02) = 0.335% T HA2 GLY 51 - HA ILE 103 26.56 +/- 0.20 0.283% * 6.3892% (0.61 0.02 0.02) = 0.319% T HD2 PRO 52 - HA ILE 103 23.44 +/- 0.50 0.602% * 2.6267% (0.25 0.02 0.02) = 0.279% T QB SER 48 - HA THR 39 26.78 +/- 0.24 0.269% * 3.0188% (0.29 0.02 0.02) = 0.144% T HA2 GLY 51 - HA THR 39 31.51 +/- 0.26 0.101% * 2.1109% (0.20 0.02 0.02) = 0.038% T HD2 PRO 52 - HA THR 39 29.25 +/- 0.75 0.160% * 0.8678% (0.08 0.02 0.02) = 0.024% Distance limit 3.52 A violated in 20 structures by 6.90 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.8, residual support = 39.8: O HN LEU 104 - HA ILE 103 2.22 +/- 0.05 99.982% * 99.6469% (0.92 6.80 39.81) = 100.000% kept HN LEU 104 - HA THR 39 11.01 +/- 0.33 0.007% * 0.0968% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA THR 39 10.34 +/- 0.25 0.010% * 0.0636% (0.20 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.14 +/- 0.19 0.002% * 0.1926% (0.61 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.356, support = 3.36, residual support = 32.9: O HN THR 39 - HA THR 39 2.90 +/- 0.02 95.616% * 30.0995% (0.33 3.32 33.93) = 91.216% kept HN LYS+ 102 - HA ILE 103 4.92 +/- 0.18 4.119% * 67.2684% (0.65 3.76 22.56) = 8.782% kept HN GLU- 36 - HA THR 39 8.51 +/- 0.15 0.152% * 0.1526% (0.28 0.02 0.02) = 0.001% HN THR 39 - HA ILE 103 12.10 +/- 0.28 0.018% * 0.5481% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 12.61 +/- 0.39 0.015% * 0.5518% (1.00 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 10.14 +/- 1.07 0.064% * 0.1182% (0.21 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.84 +/- 0.40 0.005% * 0.4619% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 18.12 +/- 0.56 0.002% * 0.2692% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 15.70 +/- 0.25 0.004% * 0.1094% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.46 +/- 0.28 0.001% * 0.1823% (0.33 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.66 +/- 0.28 0.002% * 0.0889% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 19.08 +/- 0.48 0.001% * 0.0853% (0.15 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 19.80 +/- 0.32 0.001% * 0.0282% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 24.61 +/- 0.29 0.000% * 0.0362% (0.07 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 3.46, residual support = 29.5: T QD1 LEU 98 - HA ILE 103 3.19 +/- 0.16 99.867% * 97.9857% (0.41 3.46 29.53) = 100.000% kept QD1 LEU 98 - HA THR 39 10.28 +/- 0.26 0.093% * 0.1870% (0.14 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.37 +/- 0.23 0.030% * 0.4538% (0.33 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.94 +/- 0.35 0.010% * 1.3735% (1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 2.9, residual support = 5.24: HN ASP- 105 - QG2 ILE 103 2.50 +/- 0.36 99.479% * 97.0990% (0.38 2.90 5.24) = 99.993% kept HN LYS+ 102 - QG2 ILE 103 6.41 +/- 0.12 0.489% * 1.2961% (0.73 0.02 22.56) = 0.007% HD1 TRP 87 - QG2 ILE 103 10.71 +/- 0.33 0.022% * 0.3532% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - QG2 ILE 103 14.95 +/- 0.30 0.003% * 0.9391% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 12.64 +/- 0.20 0.008% * 0.3126% (0.18 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.65, residual support = 39.8: HN LEU 104 - QG2 ILE 103 2.83 +/- 0.33 99.988% * 99.9413% (0.90 6.65 39.81) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.03 +/- 0.29 0.012% * 0.0587% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.76, residual support = 138.4: O HN ILE 103 - HB ILE 103 2.15 +/- 0.06 99.997% * 99.5009% (1.00 6.76 138.37) = 100.000% kept HN GLN 90 - HB ILE 103 13.82 +/- 0.43 0.001% * 0.2786% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 14.18 +/- 0.39 0.001% * 0.1549% (0.53 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 20.21 +/- 0.51 0.000% * 0.0656% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 5.98, residual support = 138.4: O T HA ILE 103 - HG12 ILE 103 2.23 +/- 0.25 99.789% * 93.3707% (0.20 5.98 138.37) = 99.998% kept HA LEU 104 - HG12 ILE 103 6.35 +/- 0.24 0.200% * 0.9572% (0.61 0.02 39.81) = 0.002% HA ASP- 86 - HG12 ILE 103 13.20 +/- 0.53 0.003% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 11.44 +/- 0.72 0.006% * 0.5149% (0.33 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 14.52 +/- 0.35 0.002% * 0.4273% (0.27 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 16.99 +/- 0.54 0.001% * 0.4273% (0.27 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 23.42 +/- 1.21 0.000% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 27.91 +/- 2.12 0.000% * 1.2415% (0.79 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 30.00 +/- 1.79 0.000% * 0.5616% (0.36 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3120 (8.62, 1.82, 28.60 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.96, residual support = 138.4: HN ILE 103 - HG12 ILE 103 3.16 +/- 0.28 99.957% * 99.5150% (0.80 6.96 138.37) = 100.000% kept HN GLN 90 - HG12 ILE 103 13.32 +/- 0.33 0.021% * 0.2707% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 13.70 +/- 0.47 0.019% * 0.1506% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 18.47 +/- 0.40 0.003% * 0.0637% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.31, residual support = 138.4: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.988% * 98.4100% (0.58 4.31 138.37) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.31 +/- 0.39 0.009% * 0.4809% (0.61 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 10.66 +/- 0.39 0.002% * 0.1749% (0.22 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.88 +/- 0.71 0.000% * 0.1942% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 20.89 +/- 0.66 0.000% * 0.5038% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.08 +/- 1.07 0.000% * 0.2362% (0.30 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.5, support = 4.81, residual support = 138.4: O T QD1 ILE 103 - HG12 ILE 103 2.15 +/- 0.02 86.340% * 29.5015% (0.39 4.62 138.37) = 73.136% kept O T QG2 ILE 103 - HG12 ILE 103 2.97 +/- 0.21 13.481% * 69.3992% (0.80 5.31 138.37) = 26.862% kept QD2 LEU 40 - HG12 ILE 103 6.23 +/- 0.56 0.169% * 0.2480% (0.76 0.02 0.02) = 0.001% QD1 LEU 67 - HG12 ILE 103 10.66 +/- 0.89 0.006% * 0.2531% (0.77 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 13.76 +/- 0.55 0.001% * 0.1590% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.52 +/- 0.59 0.001% * 0.0984% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 17.85 +/- 0.84 0.000% * 0.2599% (0.79 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 15.80 +/- 0.63 0.001% * 0.0809% (0.25 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 5.27, residual support = 29.5: QD1 LEU 98 - HG12 ILE 103 1.96 +/- 0.25 99.999% * 99.7272% (0.72 5.27 29.53) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.49 +/- 0.69 0.001% * 0.2728% (0.52 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3124 (0.95, 1.16, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 4.06, residual support = 138.4: O QD1 ILE 103 - HG13 ILE 103 2.14 +/- 0.01 61.561% * 79.4962% (0.84 3.97 138.37) = 86.675% kept O QG2 ILE 103 - HG13 ILE 103 2.37 +/- 0.30 38.438% * 19.5729% (0.18 4.66 138.37) = 13.325% kept QD2 LEU 71 - HG13 ILE 103 14.14 +/- 0.32 0.001% * 0.3483% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 15.38 +/- 0.53 0.000% * 0.4629% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.42 +/- 0.58 0.000% * 0.1196% (0.25 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3125 (0.70, 1.16, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.05, residual support = 29.5: QD1 LEU 98 - HG13 ILE 103 2.19 +/- 0.30 99.999% * 99.2998% (0.90 2.05 29.53) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.60 +/- 0.40 0.001% * 0.7002% (0.65 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.542, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 ILE 103 11.73 +/- 0.52 54.460% * 17.5479% (0.45 0.02 0.02) = 48.150% kept QD PHE 59 - QD1 ILE 103 13.13 +/- 0.61 28.415% * 17.5479% (0.45 0.02 0.02) = 25.123% kept HE21 GLN 30 - QD1 ILE 103 14.96 +/- 1.15 13.963% * 30.1124% (0.77 0.02 0.02) = 21.185% kept HH2 TRP 49 - QD1 ILE 103 18.94 +/- 0.84 3.161% * 34.7918% (0.89 0.02 0.02) = 5.542% kept Distance limit 4.40 A violated in 20 structures by 6.19 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.512, support = 0.0196, residual support = 0.0196: HE3 TRP 87 - QD1 ILE 103 4.13 +/- 0.42 98.228% * 16.9137% (0.52 0.02 0.02) = 98.050% kept HN TRP 87 - QD1 ILE 103 8.51 +/- 0.38 1.337% * 21.6935% (0.67 0.02 0.02) = 1.712% HN ALA 91 - QD1 ILE 103 10.88 +/- 0.67 0.341% * 6.6512% (0.21 0.02 0.02) = 0.134% HD21 ASN 69 - QD1 ILE 103 15.34 +/- 1.48 0.051% * 20.5212% (0.63 0.02 0.02) = 0.061% HN GLN 17 - QD1 ILE 103 17.30 +/- 0.57 0.021% * 25.9142% (0.80 0.02 0.02) = 0.031% HN ALA 61 - QD1 ILE 103 17.00 +/- 0.64 0.023% * 8.3063% (0.26 0.02 0.02) = 0.011% Distance limit 4.03 A violated in 9 structures by 0.21 A, eliminated. Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.69, residual support = 138.4: HN ILE 103 - QD1 ILE 103 2.96 +/- 0.71 99.657% * 99.4075% (0.92 5.69 138.37) = 99.999% kept HN GLN 90 - QD1 ILE 103 10.00 +/- 0.60 0.194% * 0.3307% (0.87 0.02 0.02) = 0.001% HN GLY 109 - QD1 ILE 103 10.90 +/- 0.82 0.135% * 0.1839% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 14.72 +/- 0.42 0.014% * 0.0778% (0.21 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 138.4: O HA ILE 103 - HG13 ILE 103 2.96 +/- 0.39 98.978% * 96.6837% (0.73 5.40 138.37) = 99.998% kept HA LEU 104 - HG13 ILE 103 6.62 +/- 0.24 0.908% * 0.1372% (0.28 0.02 39.81) = 0.001% HA ASP- 44 - HG13 ILE 103 10.75 +/- 0.56 0.061% * 0.4424% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 12.80 +/- 0.49 0.020% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 13.75 +/- 0.44 0.014% * 0.4120% (0.84 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 16.10 +/- 0.43 0.005% * 0.4120% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.61 +/- 0.44 0.012% * 0.1372% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 21.30 +/- 0.31 0.001% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 23.81 +/- 0.73 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 28.47 +/- 1.76 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 30.59 +/- 1.82 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.03 +/- 0.49 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.62, 1.16, 28.60 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 138.4: HN ILE 103 - HG13 ILE 103 3.94 +/- 0.38 99.728% * 99.4608% (1.00 6.25 138.37) = 99.999% kept HN GLN 90 - HG13 ILE 103 12.16 +/- 0.50 0.138% * 0.3010% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 12.44 +/- 0.54 0.122% * 0.1674% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 18.02 +/- 0.39 0.012% * 0.0708% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.33, residual support = 138.4: HN ILE 103 - QG2 ILE 103 3.57 +/- 0.05 99.691% * 99.2356% (0.69 6.33 138.37) = 99.999% kept HN GLY 109 - QG2 ILE 103 10.35 +/- 0.28 0.173% * 0.4406% (0.97 0.02 0.02) = 0.001% HN GLN 90 - QG2 ILE 103 10.81 +/- 0.29 0.133% * 0.2222% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 21.05 +/- 0.80 0.002% * 0.1016% (0.22 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.76, residual support = 22.6: HA LYS+ 102 - HB ILE 103 4.32 +/- 0.08 99.964% * 98.7614% (0.38 4.76 22.56) = 100.000% kept HA ALA 20 - HB ILE 103 20.95 +/- 0.45 0.008% * 1.0199% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.90 +/- 0.24 0.028% * 0.2186% (0.20 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.82, support = 4.74, residual support = 17.5: T HB2 PHE 97 - HB2 LEU 104 3.35 +/- 0.29 90.150% * 98.7683% (0.82 4.74 17.45) = 99.985% kept QE LYS+ 99 - HB2 LEU 104 5.36 +/- 0.78 9.066% * 0.1099% (0.22 0.02 18.57) = 0.011% QE LYS+ 106 - HB2 LEU 104 8.45 +/- 1.26 0.768% * 0.3951% (0.78 0.02 0.02) = 0.003% HB3 PHE 60 - HB2 LEU 104 15.29 +/- 1.13 0.011% * 0.3199% (0.63 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 17.72 +/- 0.59 0.005% * 0.4067% (0.80 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.56, residual support = 38.7: HN ASP- 105 - HB2 LEU 104 2.72 +/- 0.30 99.998% * 99.8793% (0.82 6.56 38.69) = 100.000% kept HN ALA 88 - HB2 LEU 104 17.18 +/- 0.30 0.002% * 0.1207% (0.33 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3135 (9.36, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 7.39, residual support = 220.1: O HN LEU 104 - HB2 LEU 104 2.45 +/- 0.10 99.995% * 99.3472% (0.36 7.39 220.09) = 100.000% kept HN PHE 72 - HB2 LEU 104 12.79 +/- 0.36 0.005% * 0.6528% (0.87 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3136 (9.38, 0.86, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.88, residual support = 220.1: O HN LEU 104 - HB3 LEU 104 3.59 +/- 0.06 99.972% * 99.8094% (0.71 6.88 220.09) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.12 +/- 0.43 0.028% * 0.1906% (0.46 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.44, residual support = 220.1: HN LEU 104 - HG LEU 104 2.67 +/- 0.15 99.992% * 99.8238% (0.92 7.44 220.09) = 100.000% kept HN PHE 72 - HG LEU 104 12.88 +/- 0.43 0.008% * 0.1762% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 18.6: HN LYS+ 99 - HG LEU 104 3.41 +/- 0.30 99.479% * 96.3289% (0.98 1.50 18.57) = 99.993% kept HE1 HIS 122 - HG LEU 104 9.47 +/- 2.41 0.507% * 1.3074% (1.00 0.02 0.02) = 0.007% HN GLN 30 - HG LEU 104 16.64 +/- 0.54 0.008% * 0.5875% (0.45 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 20.92 +/- 0.94 0.002% * 1.2844% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 19.12 +/- 0.41 0.004% * 0.4918% (0.38 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.397, support = 6.88, residual support = 220.0: HN LEU 104 - QD1 LEU 104 3.99 +/- 0.25 84.805% * 98.9389% (0.40 6.88 220.09) = 99.976% kept HN PHE 72 - QD1 LEU 73 5.76 +/- 0.64 12.871% * 0.1286% (0.18 0.02 28.72) = 0.020% HN PHE 72 - QD1 LEU 63 8.34 +/- 0.53 1.197% * 0.1286% (0.18 0.02 18.72) = 0.002% HN PHE 72 - QD1 LEU 104 10.84 +/- 0.58 0.218% * 0.6980% (0.96 0.02 0.02) = 0.002% HN LEU 104 - QD1 LEU 63 9.29 +/- 0.33 0.564% * 0.0530% (0.07 0.02 0.02) = 0.000% HN LEU 104 - QD1 LEU 73 10.24 +/- 0.76 0.344% * 0.0530% (0.07 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.35, residual support = 18.6: T HB2 LYS+ 99 - QD1 LEU 104 2.31 +/- 0.29 98.499% * 97.0412% (0.40 3.35 18.57) = 99.998% kept HB VAL 43 - QD1 LEU 73 5.35 +/- 0.76 1.379% * 0.1366% (0.09 0.02 8.46) = 0.002% T HB VAL 43 - QD1 LEU 104 10.38 +/- 0.60 0.015% * 0.7419% (0.51 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.60 +/- 0.29 0.049% * 0.1366% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 9.80 +/- 0.84 0.021% * 0.1068% (0.07 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 10.55 +/- 0.42 0.014% * 0.1164% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.62 +/- 0.52 0.014% * 0.1068% (0.07 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 15.93 +/- 0.55 0.001% * 0.6322% (0.43 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 13.03 +/- 0.18 0.004% * 0.1164% (0.08 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.77 +/- 0.45 0.003% * 0.1164% (0.08 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 21.07 +/- 0.74 0.000% * 0.6322% (0.43 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 17.36 +/- 0.54 0.001% * 0.1164% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 18.6: HB2 LYS+ 99 - QD2 LEU 104 2.67 +/- 0.27 95.623% * 97.0073% (0.90 2.00 18.57) = 99.997% kept HB2 LYS+ 99 - QG1 VAL 41 5.50 +/- 0.60 2.002% * 0.0521% (0.05 0.02 0.02) = 0.001% T HB VAL 43 - QG1 VAL 41 6.42 +/- 0.91 1.361% * 0.0561% (0.05 0.02 1.39) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.90 +/- 0.13 0.897% * 0.0414% (0.04 0.02 51.26) = 0.000% T HB VAL 43 - QD2 LEU 104 10.56 +/- 0.26 0.029% * 1.0439% (0.97 0.02 0.02) = 0.000% T HB VAL 43 - QG2 VAL 18 9.11 +/- 0.25 0.069% * 0.1604% (0.15 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 14.16 +/- 0.47 0.005% * 0.1534% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 14.94 +/- 0.59 0.004% * 0.1491% (0.14 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 20.83 +/- 0.49 0.000% * 0.9985% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.11 +/- 0.59 0.001% * 0.2697% (0.25 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.07 +/- 0.61 0.007% * 0.0145% (0.01 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 16.64 +/- 0.69 0.002% * 0.0536% (0.05 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.0, residual support = 39.9: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.794% * 93.0868% (0.72 3.00 39.91) = 99.998% kept QB LYS+ 106 - HB2 ASP- 105 4.97 +/- 0.17 0.195% * 0.7960% (0.93 0.02 19.04) = 0.002% HB ILE 103 - HB2 ASP- 105 8.23 +/- 0.26 0.009% * 0.5578% (0.65 0.02 5.24) = 0.000% HB ILE 56 - HB2 ASP- 105 13.74 +/- 0.24 0.000% * 0.7044% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 16.33 +/- 0.66 0.000% * 0.7496% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 17.59 +/- 0.74 0.000% * 0.5253% (0.61 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.39 +/- 0.37 0.000% * 0.7044% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 18.19 +/- 0.81 0.000% * 0.5897% (0.69 0.02 0.02) = 0.000% T HB2 MET 92 - HB2 ASP- 105 16.47 +/- 0.30 0.000% * 0.3048% (0.36 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 17.78 +/- 0.42 0.000% * 0.4272% (0.50 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 20.76 +/- 0.31 0.000% * 0.7837% (0.91 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.63 +/- 0.23 0.000% * 0.1808% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 22.37 +/- 0.28 0.000% * 0.5897% (0.69 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.5, residual support = 5.77: T QG2 THR 118 - HB2 ASP- 105 2.68 +/- 0.14 100.000% *100.0000% (0.54 1.50 5.77) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 5.77: T QG2 THR 118 - HB3 ASP- 105 3.16 +/- 0.29 100.000% *100.0000% (0.57 1.50 5.77) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 4.59, residual support = 57.3: HB2 PHE 97 - HB2 ASP- 105 3.81 +/- 0.24 93.221% * 98.7284% (0.89 4.59 57.32) = 99.971% kept QE LYS+ 106 - HB2 ASP- 105 6.80 +/- 0.80 6.355% * 0.4080% (0.85 0.02 19.04) = 0.028% QE LYS+ 99 - HB2 ASP- 105 9.91 +/- 0.73 0.348% * 0.1134% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 12.98 +/- 1.08 0.070% * 0.3303% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 18.87 +/- 0.61 0.006% * 0.4199% (0.87 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 1 structures by 0.01 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.77, residual support = 57.3: T HB2 PHE 97 - HB3 ASP- 105 2.51 +/- 0.43 98.727% * 98.2104% (0.87 3.77 57.32) = 99.997% kept T QE LYS+ 106 - HB3 ASP- 105 7.22 +/- 0.86 1.122% * 0.2468% (0.41 0.02 19.04) = 0.003% QE LYS+ 99 - HB3 ASP- 105 8.52 +/- 0.79 0.115% * 0.4359% (0.73 0.02 0.02) = 0.001% QE LYS+ 102 - HB3 ASP- 105 11.02 +/- 0.76 0.020% * 0.1497% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.76 +/- 1.11 0.015% * 0.1497% (0.25 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 17.89 +/- 0.76 0.001% * 0.5384% (0.90 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.63 +/- 0.64 0.001% * 0.2691% (0.45 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 39.9: O T HA ASP- 105 - HB3 ASP- 105 3.03 +/- 0.03 99.999% * 99.0793% (0.87 3.00 39.91) = 100.000% kept HA LEU 80 - HB3 ASP- 105 21.93 +/- 0.55 0.001% * 0.3414% (0.45 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 25.05 +/- 0.76 0.000% * 0.4619% (0.61 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 23.58 +/- 0.80 0.000% * 0.1175% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.39, residual support = 39.9: O HN ASP- 105 - HB3 ASP- 105 2.78 +/- 0.17 99.997% * 99.8196% (0.95 4.39 39.91) = 100.000% kept HN ALA 88 - HB3 ASP- 105 16.28 +/- 0.47 0.003% * 0.1804% (0.38 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.62, residual support = 19.0: HN LYS+ 106 - HB3 ASP- 105 3.78 +/- 0.19 99.547% * 99.5159% (0.18 3.62 19.04) = 99.998% kept HN VAL 41 - HB3 ASP- 105 9.35 +/- 0.49 0.453% * 0.4841% (0.15 0.02 0.02) = 0.002% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.36, residual support = 57.3: QD PHE 97 - HB2 ASP- 105 3.59 +/- 0.35 99.897% * 99.3026% (0.87 3.36 57.32) = 99.999% kept HZ3 TRP 87 - HB2 ASP- 105 11.61 +/- 0.43 0.102% * 0.5550% (0.82 0.02 0.02) = 0.001% HE3 TRP 49 - HB2 ASP- 105 23.70 +/- 0.31 0.001% * 0.1424% (0.21 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.52, residual support = 39.9: O HN ASP- 105 - HB2 ASP- 105 3.78 +/- 0.14 99.984% * 99.8249% (0.89 4.52 39.91) = 100.000% kept HN ALA 88 - HB2 ASP- 105 16.31 +/- 0.45 0.016% * 0.1751% (0.36 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 3154 (8.99, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 3.63, residual support = 19.0: HN LYS+ 106 - HB2 ASP- 105 2.60 +/- 0.06 99.982% * 99.5167% (0.17 3.63 19.04) = 100.000% kept HN VAL 41 - HB2 ASP- 105 10.95 +/- 0.40 0.018% * 0.4833% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.12, residual support = 2.24: T HA MET 96 - HA LYS+ 106 2.98 +/- 0.21 99.976% * 99.2327% (0.87 1.12 2.24) = 100.000% kept HA PHE 72 - HA LYS+ 106 12.00 +/- 0.22 0.024% * 0.7673% (0.38 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 4.18, residual support = 11.7: QD PHE 97 - HA LYS+ 106 3.63 +/- 0.22 99.325% * 99.6010% (0.45 4.18 11.69) = 99.997% kept HZ3 TRP 87 - HA LYS+ 106 8.55 +/- 0.42 0.675% * 0.3990% (0.38 0.02 0.02) = 0.003% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 11.7: HN PHE 97 - HA LYS+ 106 3.37 +/- 0.16 99.744% * 99.1879% (0.90 3.20 11.69) = 99.999% kept HN LEU 115 - HA LYS+ 106 9.46 +/- 0.29 0.217% * 0.6199% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.62 +/- 0.44 0.039% * 0.1922% (0.28 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.16, residual support = 131.0: O HN LYS+ 106 - HA LYS+ 106 2.91 +/- 0.01 100.000% *100.0000% (0.61 5.16 131.01) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.26, residual support = 19.9: O HN VAL 107 - HA LYS+ 106 2.21 +/- 0.03 100.000% * 99.5283% (0.99 4.26 19.92) = 100.000% kept HN GLY 51 - HA LYS+ 106 19.44 +/- 0.23 0.000% * 0.4717% (1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.19, residual support = 131.0: O HN LYS+ 106 - QB LYS+ 106 2.77 +/- 0.20 99.976% * 99.6616% (0.18 5.19 131.01) = 100.000% kept HN VAL 41 - QB LYS+ 106 11.44 +/- 0.33 0.024% * 0.3384% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.29, residual support = 19.9: HN VAL 107 - QB LYS+ 106 3.26 +/- 0.14 99.997% * 99.5314% (0.99 4.29 19.92) = 100.000% kept HN GLY 51 - QB LYS+ 106 18.16 +/- 0.30 0.003% * 0.4686% (1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.607, support = 5.77, residual support = 131.0: O T HG3 LYS+ 106 - QB LYS+ 106 2.44 +/- 0.07 99.797% * 95.6053% (0.61 5.77 131.01) = 99.999% kept T QB LEU 98 - QB LYS+ 106 8.00 +/- 0.30 0.082% * 0.3966% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 8.30 +/- 1.00 0.080% * 0.2245% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 106 10.91 +/- 0.86 0.015% * 0.4373% (0.80 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 11.15 +/- 0.36 0.011% * 0.4898% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.75 +/- 0.42 0.003% * 0.3966% (0.73 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 14.33 +/- 0.56 0.003% * 0.4562% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 12.43 +/- 0.25 0.006% * 0.0739% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 16.33 +/- 0.32 0.001% * 0.2449% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 19.16 +/- 0.32 0.000% * 0.5166% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 19.34 +/- 0.41 0.000% * 0.4898% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 16.07 +/- 0.59 0.001% * 0.1518% (0.28 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 24.09 +/- 1.32 0.000% * 0.5166% (0.95 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 0.0199, residual support = 0.0199: QG2 VAL 108 - QB LYS+ 106 4.28 +/- 0.97 93.924% * 32.3606% (1.00 0.02 0.02) = 94.228% kept HB2 LEU 104 - QB LYS+ 106 7.66 +/- 0.12 5.419% * 31.7904% (0.98 0.02 0.02) = 5.341% kept QD1 ILE 119 - QB LYS+ 106 11.41 +/- 0.65 0.484% * 24.7859% (0.76 0.02 0.02) = 0.372% HG3 LYS+ 112 - QB LYS+ 106 13.79 +/- 0.83 0.173% * 11.0630% (0.34 0.02 0.02) = 0.059% Distance limit 3.76 A violated in 11 structures by 0.49 A, eliminated. Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 0.0199, residual support = 5.04: HG13 ILE 103 - QB LYS+ 106 5.20 +/- 0.53 33.181% * 32.4723% (1.00 0.02 0.02) = 53.602% kept QG2 VAL 107 - QB LYS+ 106 5.56 +/- 0.05 20.385% * 24.8714% (0.76 0.02 19.92) = 25.222% kept QG2 THR 94 - QB LYS+ 106 4.87 +/- 0.25 45.636% * 9.0486% (0.28 0.02 0.02) = 20.543% kept HG2 LYS+ 121 - QB LYS+ 106 9.91 +/- 0.52 0.680% * 17.1224% (0.53 0.02 0.02) = 0.579% HB3 LYS+ 112 - QB LYS+ 106 13.76 +/- 0.43 0.091% * 10.0448% (0.31 0.02 0.02) = 0.045% QB ALA 20 - QB LYS+ 106 16.70 +/- 0.30 0.028% * 6.4405% (0.20 0.02 0.02) = 0.009% Distance limit 3.94 A violated in 18 structures by 0.31 A, eliminated. Peak unassigned. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 4.87, residual support = 101.0: HN LYS+ 81 - QG LYS+ 81 2.29 +/- 0.35 99.916% * 81.9176% (0.13 4.87 100.96) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.67 +/- 0.27 0.025% * 2.4777% (0.98 0.02 0.02) = 0.001% QE PHE 95 - HG2 LYS+ 106 9.97 +/- 0.60 0.022% * 0.8679% (0.34 0.02 0.02) = 0.000% HN THR 23 - QG LYS+ 81 10.22 +/- 0.36 0.016% * 0.6367% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 11.75 +/- 0.34 0.007% * 1.1863% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.78 +/- 0.46 0.003% * 1.3299% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.73 +/- 1.47 0.003% * 1.5027% (0.59 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 13.82 +/- 0.55 0.004% * 0.6852% (0.27 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 16.92 +/- 0.84 0.001% * 1.4502% (0.57 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 17.03 +/- 0.61 0.001% * 1.1448% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 14.90 +/- 0.73 0.002% * 0.5002% (0.20 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 18.72 +/- 0.66 0.000% * 1.4311% (0.57 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 21.12 +/- 1.59 0.000% * 0.8066% (0.32 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 17.70 +/- 0.59 0.001% * 0.3034% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.23 +/- 1.64 0.000% * 0.4262% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.82 +/- 0.35 0.000% * 0.7028% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.12 +/- 0.54 0.000% * 2.3911% (0.95 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.76 +/- 0.26 0.000% * 0.2395% (0.09 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3166 (8.00, 1.55, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.271, support = 0.752, residual support = 1.5: HN GLU- 79 - QG LYS+ 81 3.45 +/- 0.19 99.581% * 81.3531% (0.27 0.75 1.50) = 99.990% kept HN VAL 70 - HG2 LYS+ 33 10.54 +/- 0.84 0.143% * 3.8835% (0.49 0.02 0.02) = 0.007% HN THR 94 - HG2 LYS+ 106 10.85 +/- 1.33 0.138% * 0.9576% (0.12 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 10.85 +/- 0.56 0.121% * 0.7560% (0.09 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 106 17.40 +/- 0.61 0.006% * 2.3552% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.45 +/- 0.30 0.002% * 4.5170% (0.57 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.18 +/- 1.55 0.004% * 2.7394% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 19.48 +/- 0.59 0.003% * 1.5789% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.55 +/- 0.16 0.001% * 1.8593% (0.23 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 131.0: O HA LYS+ 106 - HG3 LYS+ 106 2.69 +/- 0.31 99.985% * 99.5647% (0.18 5.66 131.01) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 12.55 +/- 0.82 0.013% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.55 +/- 0.35 0.001% * 0.2235% (0.11 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 19.15 +/- 0.45 0.001% * 0.1476% (0.07 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 43.9: T HB2 PHE 95 - HB VAL 107 2.55 +/- 0.25 100.000% *100.0000% (0.69 4.31 43.94) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 2.89, residual support = 53.5: O T QG2 VAL 107 - HB VAL 107 2.11 +/- 0.01 99.967% * 98.1982% (0.72 2.89 53.50) = 100.000% kept HG13 ILE 103 - HB VAL 107 9.39 +/- 0.59 0.014% * 0.4429% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 11.51 +/- 0.46 0.004% * 0.6607% (0.70 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 107 9.24 +/- 0.51 0.015% * 0.1355% (0.14 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 15.40 +/- 0.30 0.001% * 0.4429% (0.47 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.73 +/- 0.52 0.000% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.31, residual support = 53.5: O T QG1 VAL 107 - HB VAL 107 2.12 +/- 0.01 99.980% * 98.5399% (0.71 3.31 53.50) = 100.000% kept HG13 ILE 119 - HB VAL 107 9.24 +/- 0.51 0.015% * 0.1351% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 11.83 +/- 0.83 0.004% * 0.5070% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.56 +/- 1.12 0.000% * 0.5603% (0.67 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.73 +/- 0.52 0.000% * 0.1514% (0.18 0.02 0.02) = 0.000% T QG2 VAL 24 - HB VAL 107 16.79 +/- 0.67 0.000% * 0.1063% (0.13 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 0.0195, residual support = 0.381: QD1 LEU 63 - HB VAL 107 5.67 +/- 0.30 67.752% * 18.9779% (0.71 0.02 0.02) = 74.510% kept QD2 LEU 115 - HB VAL 107 7.32 +/- 0.30 15.481% * 17.8728% (0.67 0.02 2.28) = 16.033% kept QD2 LEU 63 - HB VAL 107 7.41 +/- 0.38 13.785% * 8.6803% (0.33 0.02 0.02) = 6.934% kept QD1 LEU 104 - HB VAL 107 10.70 +/- 0.44 1.587% * 13.2994% (0.50 0.02 0.02) = 1.223% QD1 LEU 73 - HB VAL 107 11.82 +/- 0.73 0.887% * 18.9779% (0.71 0.02 0.02) = 0.976% QD2 LEU 80 - HB VAL 107 14.51 +/- 0.60 0.251% * 17.3638% (0.65 0.02 0.02) = 0.252% QG1 VAL 83 - HB VAL 107 14.63 +/- 1.00 0.257% * 4.8278% (0.18 0.02 0.02) = 0.072% Distance limit 4.36 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.86, residual support = 43.9: QD PHE 95 - HB VAL 107 2.60 +/- 0.17 99.993% * 99.8343% (0.63 3.86 43.94) = 100.000% kept HN ALA 47 - HB VAL 107 13.07 +/- 0.23 0.007% * 0.1657% (0.20 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.324, support = 0.0199, residual support = 2.48: QD PHE 97 - HB VAL 107 4.69 +/- 0.17 99.558% * 54.4328% (0.33 0.02 2.49) = 99.629% kept HZ3 TRP 87 - HB VAL 107 11.66 +/- 0.35 0.442% * 45.5672% (0.27 0.02 0.02) = 0.371% Distance limit 4.15 A violated in 20 structures by 0.54 A, eliminated. Peak unassigned. Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 3.33, residual support = 53.5: O HN VAL 107 - HB VAL 107 2.59 +/- 0.10 99.998% * 99.3983% (0.72 3.33 53.50) = 100.000% kept HN GLY 51 - HB VAL 107 15.94 +/- 0.22 0.002% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.78, residual support = 43.9: HN PHE 95 - HB VAL 107 2.45 +/- 0.22 100.000% *100.0000% (0.47 3.78 43.94) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.21, residual support = 53.5: O QG2 VAL 107 - QG1 VAL 107 1.99 +/- 0.06 99.808% * 97.8493% (0.99 3.21 53.50) = 100.000% kept HG2 LYS+ 121 - QG1 VAL 107 7.85 +/- 0.36 0.027% * 0.5942% (0.97 0.02 0.02) = 0.000% T HG13 ILE 119 - QG1 VAL 107 6.38 +/- 0.47 0.100% * 0.1219% (0.20 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 8.14 +/- 0.50 0.022% * 0.3983% (0.65 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 VAL 24 7.59 +/- 0.22 0.033% * 0.0256% (0.04 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 24 10.15 +/- 0.20 0.006% * 0.0947% (0.15 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.06 +/- 0.29 0.001% * 0.3983% (0.65 0.02 0.02) = 0.000% HG13 ILE 103 - QG2 VAL 24 13.72 +/- 0.71 0.001% * 0.0947% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 24 15.19 +/- 0.57 0.001% * 0.1450% (0.24 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 15.80 +/- 0.48 0.000% * 0.1078% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 24 23.18 +/- 0.69 0.000% * 0.1412% (0.23 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 24 22.71 +/- 0.58 0.000% * 0.0290% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 53.5: O T HB VAL 107 - QG1 VAL 107 2.12 +/- 0.01 99.796% * 96.7798% (0.65 3.31 53.50) = 100.000% kept QG GLU- 79 - QG2 VAL 24 7.39 +/- 0.44 0.060% * 0.1793% (0.20 0.02 0.02) = 0.000% HB2 GLN 116 - QG1 VAL 107 7.25 +/- 0.26 0.064% * 0.1582% (0.18 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 24 8.64 +/- 1.25 0.038% * 0.2142% (0.24 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 8.45 +/- 0.36 0.026% * 0.2252% (0.25 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 10.30 +/- 0.28 0.008% * 0.2252% (0.25 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 24 10.76 +/- 0.50 0.006% * 0.0535% (0.06 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.26 +/- 0.28 0.000% * 0.7545% (0.84 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.30 +/- 0.52 0.000% * 0.9013% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.15 +/- 0.82 0.001% * 0.2252% (0.25 0.02 0.02) = 0.000% T HB VAL 107 - QG2 VAL 24 16.79 +/- 0.67 0.000% * 0.1389% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 24 17.38 +/- 0.69 0.000% * 0.0535% (0.06 0.02 0.02) = 0.000% T QE LYS+ 112 - QG2 VAL 24 21.09 +/- 0.71 0.000% * 0.0535% (0.06 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 24 25.46 +/- 0.70 0.000% * 0.0376% (0.04 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 21.16 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 2.89, residual support = 53.5: O T HB VAL 107 - QG2 VAL 107 2.11 +/- 0.01 99.845% * 97.1402% (0.65 2.89 53.50) = 100.000% kept T QE LYS+ 112 - QG2 VAL 107 7.04 +/- 0.40 0.077% * 0.2587% (0.25 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 107 7.35 +/- 0.23 0.057% * 0.1817% (0.18 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 8.80 +/- 0.30 0.019% * 0.2587% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 16.11 +/- 0.24 0.001% * 0.8667% (0.84 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.13 +/- 0.70 0.000% * 1.0353% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.32 +/- 0.76 0.000% * 0.2587% (0.25 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 21.16 ppm): 12 chemical-shift based assignments, quality = 0.665, support = 0.738, residual support = 4.89: T QB GLU- 114 - QG2 VAL 107 2.42 +/- 0.54 94.951% * 43.7242% (0.65 0.75 5.15) = 94.822% kept HB2 LYS+ 111 - QG2 VAL 107 4.33 +/- 0.46 4.943% * 45.8514% (0.99 0.51 0.02) = 5.177% kept T HB ILE 119 - QG2 VAL 107 8.56 +/- 0.31 0.090% * 0.3157% (0.18 0.02 0.02) = 0.001% HB2 GLN 17 - QG2 VAL 107 15.90 +/- 0.26 0.002% * 1.8024% (1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 14.58 +/- 0.25 0.003% * 1.0204% (0.57 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 16.35 +/- 0.50 0.002% * 1.8024% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 17.20 +/- 0.41 0.001% * 1.4432% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 15.82 +/- 0.21 0.002% * 0.7410% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.88 +/- 0.32 0.001% * 0.8773% (0.49 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 15.63 +/- 0.29 0.002% * 0.3157% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.77 +/- 0.45 0.000% * 1.7050% (0.95 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.26 +/- 0.26 0.001% * 0.4013% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.215, support = 1.51, residual support = 5.52: T QG1 VAL 83 - QG2 VAL 24 2.34 +/- 0.38 85.960% * 3.6049% (0.06 1.13 2.27) = 50.645% kept QD2 LEU 80 - QG2 VAL 24 3.70 +/- 0.37 9.574% * 23.9728% (0.21 2.09 10.95) = 37.510% kept QD2 LEU 115 - QG1 VAL 107 5.10 +/- 0.22 1.037% * 66.8230% (0.92 1.34 2.28) = 11.330% kept T QD1 LEU 63 - QG1 VAL 107 4.40 +/- 0.41 2.632% * 1.0561% (0.98 0.02 0.02) = 0.454% T QD2 LEU 63 - QG1 VAL 107 5.57 +/- 0.44 0.569% * 0.4830% (0.45 0.02 0.02) = 0.045% T QD1 LEU 104 - QG1 VAL 107 8.28 +/- 0.33 0.060% * 0.7401% (0.69 0.02 0.02) = 0.007% T QD1 LEU 73 - QG2 VAL 24 7.06 +/- 0.54 0.146% * 0.2510% (0.23 0.02 0.02) = 0.006% T QD1 LEU 73 - QG1 VAL 107 10.81 +/- 0.69 0.012% * 1.0561% (0.98 0.02 0.02) = 0.002% QD2 LEU 80 - QG1 VAL 107 13.63 +/- 0.51 0.003% * 0.9663% (0.90 0.02 0.02) = 0.000% T QG1 VAL 83 - QG1 VAL 107 13.67 +/- 0.83 0.004% * 0.2687% (0.25 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 24 15.22 +/- 0.59 0.001% * 0.2510% (0.23 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 24 15.42 +/- 0.78 0.002% * 0.1759% (0.16 0.02 0.02) = 0.000% T QD2 LEU 63 - QG2 VAL 24 16.55 +/- 0.92 0.001% * 0.1148% (0.11 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 24 19.10 +/- 0.53 0.000% * 0.2364% (0.22 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 3182 (0.46, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.0197, residual support = 2.24: QD1 LEU 115 - QG2 VAL 107 4.71 +/- 0.20 98.883% * 39.8646% (0.38 0.02 2.28) = 98.325% kept QG1 VAL 75 - QG2 VAL 107 10.35 +/- 0.87 1.117% * 60.1354% (0.57 0.02 0.02) = 1.675% Distance limit 3.99 A violated in 20 structures by 0.72 A, eliminated. Peak unassigned. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.856, support = 0.0191, residual support = 0.0191: QD1 LEU 98 - QG2 VAL 107 8.49 +/- 0.37 93.827% * 58.0948% (0.90 0.02 0.02) = 95.469% kept QG2 ILE 19 - QG2 VAL 107 13.41 +/- 0.18 6.173% * 41.9052% (0.65 0.02 0.02) = 4.531% Distance limit 3.65 A violated in 20 structures by 4.83 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.31, residual support = 53.5: O T HA VAL 107 - QG2 VAL 107 2.45 +/- 0.08 98.619% * 96.5537% (0.45 3.31 53.50) = 99.993% kept HA LYS+ 111 - QG2 VAL 107 5.14 +/- 0.34 1.281% * 0.4435% (0.34 0.02 0.02) = 0.006% HA ALA 91 - QG2 VAL 107 8.22 +/- 0.37 0.073% * 0.7887% (0.61 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 107 9.68 +/- 0.23 0.026% * 1.1279% (0.87 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 15.89 +/- 0.35 0.001% * 1.0861% (0.84 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 22.46 ppm): 20 chemical-shift based assignments, quality = 0.49, support = 0.0189, residual support = 6.1: HB VAL 108 - QG1 VAL 107 5.84 +/- 0.17 65.364% * 6.8470% (0.45 0.02 9.35) = 65.138% kept HB2 PRO 93 - QG1 VAL 107 7.82 +/- 0.16 11.476% * 12.7564% (0.84 0.02 0.02) = 21.307% kept T HB ILE 119 - QG1 VAL 107 7.53 +/- 0.24 14.395% * 3.8082% (0.25 0.02 0.02) = 7.979% kept HG2 PRO 58 - QG1 VAL 107 10.87 +/- 0.20 1.578% * 9.8797% (0.65 0.02 0.02) = 2.269% HG3 PRO 52 - QG1 VAL 107 11.17 +/- 0.19 1.331% * 9.8797% (0.65 0.02 0.02) = 1.914% HB2 GLN 30 - QG2 VAL 24 9.12 +/- 0.20 4.531% * 0.9050% (0.06 0.02 0.02) = 0.597% HB2 ARG+ 54 - QG1 VAL 107 14.53 +/- 0.20 0.276% * 8.0351% (0.53 0.02 0.02) = 0.323% HB2 GLN 30 - QG1 VAL 107 14.99 +/- 0.36 0.232% * 3.8082% (0.25 0.02 0.02) = 0.128% HB2 PRO 93 - QG2 VAL 24 15.43 +/- 0.68 0.199% * 3.0316% (0.20 0.02 0.02) = 0.088% HB3 GLU- 100 - QG1 VAL 107 16.16 +/- 0.37 0.148% * 3.0224% (0.20 0.02 0.02) = 0.065% HB2 GLU- 14 - QG1 VAL 107 20.28 +/- 0.92 0.039% * 11.0899% (0.73 0.02 0.02) = 0.063% HB2 GLU- 14 - QG2 VAL 24 17.52 +/- 1.31 0.102% * 2.6356% (0.17 0.02 0.02) = 0.039% HG3 PRO 52 - QG2 VAL 24 17.68 +/- 0.62 0.087% * 2.3479% (0.15 0.02 0.02) = 0.030% HG2 MET 11 - QG1 VAL 107 26.16 +/- 1.80 0.009% * 11.6715% (0.76 0.02 0.02) = 0.015% HB VAL 108 - QG2 VAL 24 18.69 +/- 0.65 0.063% * 1.6272% (0.11 0.02 0.02) = 0.015% HB3 GLU- 100 - QG2 VAL 24 17.09 +/- 0.82 0.108% * 0.7183% (0.05 0.02 0.02) = 0.011% HG2 MET 11 - QG2 VAL 24 23.52 +/- 2.56 0.021% * 2.7738% (0.18 0.02 0.02) = 0.008% HB2 ARG+ 54 - QG2 VAL 24 23.04 +/- 0.55 0.017% * 1.9096% (0.13 0.02 0.02) = 0.005% HG2 PRO 58 - QG2 VAL 24 23.93 +/- 0.54 0.014% * 2.3479% (0.15 0.02 0.02) = 0.005% HB ILE 119 - QG2 VAL 24 24.72 +/- 0.63 0.011% * 0.9050% (0.06 0.02 0.02) = 0.002% Distance limit 3.66 A violated in 20 structures by 1.86 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.903, support = 1.18, residual support = 2.98: HA LEU 115 - QG1 VAL 107 3.02 +/- 0.22 78.757% * 33.6994% (0.90 0.99 2.28) = 75.485% kept HA GLU- 114 - QG1 VAL 107 4.16 +/- 0.46 13.843% * 62.1842% (0.92 1.78 5.15) = 24.483% kept HA ASN 28 - QG2 VAL 24 4.64 +/- 0.23 6.528% * 0.1564% (0.21 0.02 12.07) = 0.029% HA THR 26 - QG2 VAL 24 6.52 +/- 0.10 0.814% * 0.1093% (0.14 0.02 2.86) = 0.003% HA1 GLY 101 - QG1 VAL 107 14.37 +/- 0.65 0.008% * 0.7517% (0.99 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.00 +/- 0.26 0.004% * 0.7434% (0.98 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 13.62 +/- 0.20 0.010% * 0.2587% (0.34 0.02 0.02) = 0.000% HA ALA 34 - QG2 VAL 24 13.04 +/- 0.19 0.013% * 0.1767% (0.23 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 VAL 24 14.61 +/- 2.39 0.010% * 0.1787% (0.24 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.33 +/- 0.51 0.002% * 0.6579% (0.87 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 14.28 +/- 0.54 0.008% * 0.1891% (0.25 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 19.80 +/- 0.39 0.001% * 0.4600% (0.61 0.02 0.02) = 0.000% HA LEU 115 - QG2 VAL 24 20.84 +/- 0.68 0.001% * 0.1617% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - QG2 VAL 24 22.57 +/- 0.81 0.000% * 0.1664% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QG2 VAL 24 21.57 +/- 0.65 0.001% * 0.0615% (0.08 0.02 0.02) = 0.000% HA ALA 124 - QG2 VAL 24 28.07 +/- 0.88 0.000% * 0.0449% (0.06 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 22.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 53.5: O T HA VAL 107 - QG1 VAL 107 2.25 +/- 0.07 99.493% * 96.0068% (0.45 3.63 53.50) = 99.998% kept HA TRP 27 - QG2 VAL 24 5.69 +/- 0.10 0.388% * 0.2340% (0.20 0.02 23.79) = 0.001% HA LYS+ 111 - QG1 VAL 107 7.12 +/- 0.41 0.103% * 0.4022% (0.34 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 10.47 +/- 0.31 0.010% * 0.7151% (0.61 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 12.15 +/- 0.25 0.004% * 1.0227% (0.87 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 15.86 +/- 0.40 0.001% * 0.9848% (0.84 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 24 16.02 +/- 0.59 0.001% * 0.1700% (0.14 0.02 0.02) = 0.000% T HA VAL 107 - QG2 VAL 24 18.21 +/- 0.64 0.000% * 0.1256% (0.11 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 24 20.85 +/- 0.62 0.000% * 0.2431% (0.21 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 VAL 24 22.01 +/- 0.72 0.000% * 0.0956% (0.08 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 22.46 ppm): 8 chemical-shift based assignments, quality = 0.116, support = 2.61, residual support = 23.8: HD1 TRP 27 - QG2 VAL 24 2.31 +/- 0.25 99.321% * 82.0019% (0.12 2.61 23.79) = 99.978% kept QD PHE 59 - QG1 VAL 107 5.56 +/- 0.26 0.652% * 2.6408% (0.49 0.02 0.02) = 0.021% HE21 GLN 30 - QG2 VAL 24 9.79 +/- 0.53 0.022% * 1.0770% (0.20 0.02 0.02) = 0.000% HH2 TRP 49 - QG1 VAL 107 13.89 +/- 0.33 0.002% * 5.2359% (0.97 0.02 0.02) = 0.000% HE21 GLN 30 - QG1 VAL 107 16.86 +/- 1.38 0.001% * 4.5317% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 VAL 107 16.45 +/- 0.42 0.001% * 2.6408% (0.49 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 VAL 24 20.19 +/- 0.58 0.000% * 1.2443% (0.23 0.02 0.02) = 0.000% QD PHE 59 - QG2 VAL 24 18.27 +/- 0.56 0.000% * 0.6276% (0.12 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3189 (7.02, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.41, residual support = 43.9: QD PHE 95 - QG2 VAL 107 2.44 +/- 0.20 99.930% * 99.4205% (0.95 3.41 43.94) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.65 +/- 0.25 0.016% * 0.4715% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 8.68 +/- 0.36 0.054% * 0.1080% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 0.75, residual support = 2.28: HN LEU 115 - QG2 VAL 107 3.29 +/- 0.22 95.837% * 96.6245% (0.90 0.75 2.28) = 99.947% kept HN ASP- 113 - QG2 VAL 107 5.82 +/- 0.28 3.283% * 0.7988% (0.28 0.02 0.02) = 0.028% HN PHE 97 - QG2 VAL 107 7.29 +/- 0.12 0.880% * 2.5767% (0.90 0.02 2.49) = 0.024% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3191 (9.15, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 2.24 +/- 0.28 99.959% * 99.1884% (0.57 2.97 9.35) = 100.000% kept HN VAL 43 - QG2 VAL 107 8.52 +/- 0.19 0.041% * 0.8116% (0.69 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3192 (9.57, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 53.5: HN VAL 107 - QG1 VAL 107 3.02 +/- 0.11 99.986% * 99.1635% (0.99 3.52 53.50) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.81 +/- 0.16 0.007% * 0.5678% (1.00 0.02 0.02) = 0.000% HN VAL 107 - QG2 VAL 24 15.98 +/- 0.65 0.005% * 0.1337% (0.24 0.02 0.02) = 0.000% HN GLY 51 - QG2 VAL 24 18.74 +/- 0.54 0.002% * 0.1349% (0.24 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 22.46 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 0.0196, residual support = 0.0196: HN VAL 43 - QG1 VAL 107 7.67 +/- 0.25 92.535% * 80.7980% (0.69 0.02 0.02) = 98.119% kept HN VAL 43 - QG2 VAL 24 11.73 +/- 0.53 7.465% * 19.2020% (0.16 0.02 0.02) = 1.881% Distance limit 3.82 A violated in 20 structures by 3.85 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.2, residual support = 6.47: O HN ALA 110 - HA2 GLY 109 2.69 +/- 0.17 99.920% * 99.1245% (0.99 2.20 6.47) = 99.999% kept HN PHE 45 - HA2 GLY 109 9.17 +/- 0.42 0.080% * 0.8755% (0.97 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.35: O HN GLY 109 - HA2 GLY 109 2.73 +/- 0.11 99.820% * 96.3956% (0.53 2.20 9.35) = 99.997% kept HN GLN 90 - HA2 GLY 109 7.90 +/- 0.43 0.178% * 1.5723% (0.95 0.02 0.02) = 0.003% HN ILE 103 - HA2 GLY 109 18.58 +/- 0.31 0.001% * 1.6621% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 18.05 +/- 0.53 0.001% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3196 (9.15, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.5: O HN VAL 108 - HB VAL 108 2.41 +/- 0.09 99.996% * 99.3590% (0.57 3.76 60.49) = 100.000% kept HN VAL 43 - HB VAL 108 13.16 +/- 0.30 0.004% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.08, residual support = 7.38: HN GLY 109 - QG1 VAL 108 2.78 +/- 0.37 93.410% * 89.7983% (0.14 3.09 7.40) = 99.709% kept HN GLN 90 - QG1 VAL 108 4.81 +/- 0.60 6.570% * 3.7235% (0.87 0.02 0.02) = 0.291% HN ILE 103 - QG1 VAL 108 13.33 +/- 0.83 0.014% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 14.77 +/- 0.56 0.005% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 20.85 +/- 0.41 0.001% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.5: HN VAL 108 - QG1 VAL 108 3.69 +/- 0.10 99.866% * 99.4251% (0.57 4.20 60.49) = 99.999% kept HN VAL 43 - QG1 VAL 108 11.20 +/- 0.52 0.134% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3199 (9.15, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.5: HN VAL 108 - QG2 VAL 108 2.86 +/- 0.22 99.947% * 99.3590% (0.57 3.76 60.49) = 100.000% kept HN VAL 43 - QG2 VAL 108 10.27 +/- 0.83 0.053% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.779, support = 0.0197, residual support = 0.0197: HN SER 117 - QG2 VAL 108 9.99 +/- 0.46 90.643% * 32.6470% (0.80 0.02 0.02) = 91.408% kept HN SER 82 - QG2 VAL 108 15.22 +/- 0.65 7.937% * 28.0060% (0.69 0.02 0.02) = 6.866% kept HN GLY 16 - QG2 VAL 108 20.16 +/- 0.58 1.420% * 39.3470% (0.97 0.02 0.02) = 1.726% Distance limit 4.72 A violated in 20 structures by 5.13 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 15.65 +/- 0.50 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 4.23 A violated in 20 structures by 11.42 A, eliminated. Peak unassigned. Peak 3202 (5.60, 1.03, 20.80 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 VAL 108 5.72 +/- 0.93 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 4.40 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.47, residual support = 313.6: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.02 99.790% * 96.3401% (0.69 6.47 313.63) = 100.000% kept HB2 LYS+ 112 - HB3 LYS+ 111 6.67 +/- 0.31 0.180% * 0.0759% (0.18 0.02 27.26) = 0.000% HB3 PRO 93 - HB3 LYS+ 111 10.18 +/- 0.40 0.013% * 0.3471% (0.80 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 12.38 +/- 0.59 0.004% * 0.4325% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.07 +/- 0.62 0.003% * 0.4184% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 13.50 +/- 0.51 0.002% * 0.3621% (0.84 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.87 +/- 0.69 0.005% * 0.1081% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.41 +/- 1.08 0.001% * 0.4002% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 19.20 +/- 0.57 0.000% * 0.4249% (0.98 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 19.67 +/- 0.70 0.000% * 0.3888% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 24.43 +/- 0.87 0.000% * 0.3313% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 22.37 +/- 0.66 0.000% * 0.1782% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 21.85 +/- 1.20 0.000% * 0.0587% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.49 +/- 0.72 0.000% * 0.1338% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 1.79, residual support = 14.4: HB3 LYS+ 112 - HB3 LYS+ 111 7.43 +/- 0.26 1.610% * 94.9541% (0.31 3.37 27.26) = 52.877% kept QG2 VAL 107 - HB3 LYS+ 111 3.33 +/- 0.58 97.220% * 1.3951% (0.76 0.02 0.02) = 46.908% kept QG2 THR 94 - HB3 LYS+ 111 7.16 +/- 0.55 1.133% * 0.5076% (0.28 0.02 0.02) = 0.199% HG13 ILE 103 - HB3 LYS+ 111 14.87 +/- 0.74 0.015% * 1.8215% (1.00 0.02 0.02) = 0.010% T HG2 LYS+ 121 - HB3 LYS+ 111 14.82 +/- 0.54 0.017% * 0.9605% (0.53 0.02 0.02) = 0.006% QB ALA 20 - HB3 LYS+ 111 18.60 +/- 0.51 0.004% * 0.3613% (0.20 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 6 structures by 0.17 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.87, residual support = 313.6: O HA LYS+ 111 - HB3 LYS+ 111 2.98 +/- 0.09 97.136% * 99.8071% (0.97 6.87 313.63) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.64 +/- 0.64 2.796% * 0.0464% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 10.08 +/- 0.49 0.069% * 0.1464% (0.49 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3206 (7.57, 1.53, 33.52 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.42, residual support = 313.6: O HN LYS+ 111 - HB3 LYS+ 111 2.36 +/- 0.28 99.966% * 98.8369% (0.73 5.42 313.63) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.42 +/- 0.21 0.031% * 0.1714% (0.34 0.02 2.31) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.18 +/- 0.49 0.003% * 0.1253% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 18.51 +/- 0.63 0.001% * 0.3649% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 31.26 +/- 1.63 0.000% * 0.5014% (1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 313.6: O HN LYS+ 111 - HB2 LYS+ 111 3.46 +/- 0.29 99.483% * 98.7850% (1.00 7.06 313.63) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 9.89 +/- 0.21 0.192% * 0.2343% (0.84 0.02 2.31) = 0.000% HE21 GLN 32 - HG3 GLN 30 11.43 +/- 0.90 0.093% * 0.0409% (0.15 0.02 1.46) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.66 +/- 0.30 0.019% * 0.2037% (0.73 0.02 0.02) = 0.000% HN ALA 84 - HG3 GLN 30 13.36 +/- 0.38 0.032% * 0.0563% (0.20 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 10.24 +/- 0.32 0.163% * 0.0087% (0.03 0.02 8.06) = 0.000% HN ALA 84 - HB2 LYS+ 111 20.07 +/- 0.59 0.003% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 16.50 +/- 0.29 0.009% * 0.0409% (0.15 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 21.13 +/- 0.37 0.002% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 20.98 +/- 0.31 0.002% * 0.0471% (0.17 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 32.65 +/- 1.47 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 29.31 +/- 1.03 0.000% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.51, residual support = 313.6: HN LYS+ 111 - HG2 LYS+ 111 3.83 +/- 0.10 99.400% * 94.2688% (0.18 6.51 313.63) = 99.996% kept HN ILE 56 - HG2 LYS+ 111 10.17 +/- 0.25 0.293% * 0.8051% (0.49 0.02 2.31) = 0.003% QE PHE 60 - HG2 LYS+ 111 10.43 +/- 1.04 0.277% * 0.5105% (0.31 0.02 0.02) = 0.002% HN LEU 63 - HG2 LYS+ 111 16.26 +/- 0.43 0.017% * 1.0032% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.60 +/- 0.78 0.004% * 1.4834% (0.90 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 18.52 +/- 0.67 0.008% * 0.2897% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 28.44 +/- 1.25 0.001% * 1.6394% (0.99 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.52, residual support = 313.6: HN LYS+ 111 - HG3 LYS+ 111 3.34 +/- 0.11 99.448% * 98.0140% (0.65 6.52 313.63) = 99.998% kept HN ILE 56 - HG3 LYS+ 111 8.69 +/- 0.29 0.337% * 0.4483% (0.97 0.02 2.31) = 0.002% HN LEU 63 - HG3 LYS+ 111 15.72 +/- 0.36 0.009% * 0.4634% (1.00 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 11.42 +/- 0.80 0.071% * 0.0321% (0.07 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 12.73 +/- 1.48 0.043% * 0.0495% (0.11 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 12.74 +/- 0.82 0.036% * 0.0479% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 18.94 +/- 0.57 0.003% * 0.3005% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.52 +/- 0.91 0.016% * 0.0321% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 13.55 +/- 0.37 0.023% * 0.0186% (0.04 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 21.36 +/- 0.63 0.002% * 0.1743% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 16.08 +/- 1.23 0.009% * 0.0281% (0.06 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 28.88 +/- 1.13 0.000% * 0.2630% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.07 +/- 0.94 0.002% * 0.0124% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 32.89 +/- 1.57 0.000% * 0.1158% (0.25 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.67, residual support = 27.1: HN VAL 75 - HG2 LYS+ 74 3.50 +/- 0.40 99.642% * 92.7427% (0.09 5.67 27.08) = 99.998% kept HN ASP- 78 - HG2 LYS+ 74 9.05 +/- 1.01 0.339% * 0.4051% (0.11 0.02 0.02) = 0.001% HN ASP- 78 - HG3 LYS+ 111 17.15 +/- 0.39 0.009% * 3.7902% (0.99 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 111 16.73 +/- 0.48 0.010% * 3.0620% (0.80 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 0.749, residual support = 2.18: T HB2 LEU 115 - HA LYS+ 112 2.44 +/- 0.56 95.591% * 85.8047% (0.76 0.75 2.18) = 99.928% kept QB GLU- 114 - HA LYS+ 112 5.44 +/- 0.43 2.075% * 2.1741% (0.73 0.02 0.91) = 0.055% HB2 LYS+ 111 - HA LYS+ 112 5.13 +/- 0.12 2.237% * 0.5243% (0.18 0.02 27.26) = 0.014% HG3 PRO 58 - HA LYS+ 112 9.24 +/- 0.44 0.091% * 2.3974% (0.80 0.02 0.02) = 0.003% HB2 LEU 67 - HA LYS+ 112 16.39 +/- 0.77 0.002% * 1.1237% (0.38 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 20.68 +/- 0.33 0.000% * 2.5971% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 20.97 +/- 0.32 0.000% * 2.3974% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 16.57 +/- 0.38 0.002% * 0.5243% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 20.36 +/- 0.42 0.001% * 0.6666% (0.22 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 21.41 +/- 0.57 0.000% * 0.6666% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 30.95 +/- 0.56 0.000% * 1.1237% (0.38 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.22, residual support = 7.38: T QD1 ILE 56 - HA LYS+ 112 3.12 +/- 0.17 99.952% * 95.9137% (0.84 1.22 7.38) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.65 +/- 0.56 0.015% * 1.7316% (0.92 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 12.38 +/- 0.38 0.028% * 0.5215% (0.28 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.95 +/- 0.52 0.004% * 1.0620% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 24.00 +/- 0.67 0.001% * 0.7712% (0.41 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 0.02, residual support = 0.0936: QE PHE 95 - HA LYS+ 112 4.84 +/- 0.25 76.412% * 16.2019% (0.57 0.02 0.02) = 66.019% kept QD PHE 55 - HA LYS+ 112 6.19 +/- 0.89 23.513% * 27.0710% (0.95 0.02 0.24) = 33.943% kept HN LEU 67 - HA LYS+ 112 16.10 +/- 0.31 0.056% * 5.6634% (0.20 0.02 0.02) = 0.017% HE3 TRP 27 - HA LYS+ 112 21.25 +/- 0.47 0.011% * 28.0508% (0.98 0.02 0.02) = 0.016% HN THR 23 - HA LYS+ 112 25.62 +/- 0.53 0.003% * 15.0563% (0.53 0.02 0.02) = 0.003% HN LYS+ 81 - HA LYS+ 112 24.45 +/- 0.29 0.005% * 7.9567% (0.28 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 20 structures by 0.57 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.09, residual support = 238.6: O HN LYS+ 112 - HA LYS+ 112 2.79 +/- 0.03 99.985% * 99.0868% (0.92 6.09 238.61) = 100.000% kept HN MET 92 - HA LYS+ 112 12.77 +/- 0.32 0.011% * 0.0980% (0.28 0.02 0.02) = 0.000% HN THR 46 - HA LYS+ 112 16.16 +/- 0.22 0.003% * 0.1580% (0.45 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 19.41 +/- 0.26 0.001% * 0.3057% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 35.32 +/- 2.63 0.000% * 0.3516% (1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.63, residual support = 238.6: HN LYS+ 112 - HG2 LYS+ 112 3.37 +/- 0.60 99.991% * 99.0391% (0.41 6.63 238.61) = 100.000% kept HN ASP- 78 - HG2 LYS+ 112 20.20 +/- 0.77 0.003% * 0.5554% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG2 LYS+ 112 18.04 +/- 0.72 0.006% * 0.2243% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 35.58 +/- 3.15 0.000% * 0.1812% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.667, support = 0.0199, residual support = 0.0199: HN PHE 59 - HG2 LYS+ 112 6.41 +/- 0.65 59.413% * 17.7173% (0.53 0.02 0.02) = 50.277% kept QE PHE 59 - HG2 LYS+ 112 7.28 +/- 0.57 28.025% * 30.2011% (0.90 0.02 0.02) = 40.426% kept QD PHE 60 - HG2 LYS+ 112 8.36 +/- 0.57 12.221% * 15.0977% (0.45 0.02 0.02) = 8.812% kept HN LYS+ 66 - HG2 LYS+ 112 15.24 +/- 0.75 0.323% * 31.0863% (0.92 0.02 0.02) = 0.480% HN LYS+ 81 - HG2 LYS+ 112 25.11 +/- 0.77 0.018% * 5.8976% (0.18 0.02 0.02) = 0.005% Distance limit 4.47 A violated in 20 structures by 1.38 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.6, residual support = 238.6: O T QE LYS+ 112 - HG2 LYS+ 112 2.54 +/- 0.36 99.965% * 92.2050% (0.20 4.60 238.61) = 99.999% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.68 +/- 0.79 0.032% * 2.0086% (0.99 0.02 0.02) = 0.001% HG3 MET 96 - HG2 LYS+ 112 18.06 +/- 0.67 0.001% * 1.3920% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 16.27 +/- 0.83 0.002% * 0.4010% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 26.69 +/- 0.75 0.000% * 1.6927% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 31.70 +/- 0.96 0.000% * 1.3920% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 33.33 +/- 1.74 0.000% * 0.9086% (0.45 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.65, residual support = 238.6: O T QE LYS+ 112 - HG3 LYS+ 112 2.50 +/- 0.20 99.984% * 92.2793% (0.20 4.65 238.61) = 100.000% kept T HB3 ASP- 62 - HG3 LYS+ 112 11.35 +/- 0.76 0.014% * 1.9895% (0.99 0.02 0.02) = 0.000% HG3 MET 96 - HG3 LYS+ 112 17.90 +/- 1.07 0.001% * 1.3788% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 15.85 +/- 0.84 0.002% * 0.3972% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 26.26 +/- 0.99 0.000% * 1.6766% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 31.69 +/- 1.29 0.000% * 1.3788% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.45 +/- 1.61 0.000% * 0.8999% (0.45 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3219 (7.36, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.272, support = 0.0196, residual support = 0.0196: QE PHE 95 - HG3 LYS+ 112 6.37 +/- 0.87 99.257% * 6.9459% (0.28 0.02 0.02) = 97.783% kept HD1 TRP 49 - HG3 LYS+ 112 16.50 +/- 0.52 0.406% * 24.1093% (0.97 0.02 0.02) = 1.388% HN LEU 67 - HG3 LYS+ 112 17.40 +/- 0.82 0.268% * 17.1603% (0.69 0.02 0.02) = 0.651% HD2 HIS 22 - HG3 LYS+ 112 24.75 +/- 1.46 0.035% * 24.9820% (1.00 0.02 0.02) = 0.125% HN THR 23 - HG3 LYS+ 112 25.93 +/- 0.86 0.026% * 7.7106% (0.31 0.02 0.02) = 0.028% HD21 ASN 35 - HG3 LYS+ 112 31.07 +/- 1.29 0.009% * 19.0919% (0.76 0.02 0.02) = 0.024% Distance limit 4.64 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.41, residual support = 238.6: HN LYS+ 112 - HG3 LYS+ 112 2.80 +/- 0.35 99.997% * 99.0069% (0.41 6.41 238.61) = 100.000% kept HN ASP- 78 - HG3 LYS+ 112 19.71 +/- 0.64 0.001% * 0.5740% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 112 17.82 +/- 0.85 0.002% * 0.2318% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 36.04 +/- 3.14 0.000% * 0.1873% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.97, residual support = 238.6: O QE LYS+ 112 - HD2 LYS+ 112 2.35 +/- 0.17 99.992% * 91.0856% (0.20 3.97 238.61) = 100.000% kept HB3 ASP- 62 - HD2 LYS+ 112 12.22 +/- 1.19 0.007% * 2.2970% (0.99 0.02 0.02) = 0.000% T HG3 MET 96 - HD2 LYS+ 112 19.28 +/- 1.06 0.000% * 1.5919% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 17.03 +/- 1.16 0.001% * 0.4586% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.46 +/- 1.24 0.000% * 1.9358% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 33.04 +/- 1.08 0.000% * 1.5919% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 34.82 +/- 1.73 0.000% * 1.0390% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.53, residual support = 238.6: O HG2 LYS+ 112 - HD3 LYS+ 112 2.58 +/- 0.09 99.991% * 99.2245% (0.85 5.53 238.61) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 13.66 +/- 0.93 0.005% * 0.3968% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 14.05 +/- 0.76 0.004% * 0.3787% (0.89 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 238.6: O QE LYS+ 112 - HD3 LYS+ 112 2.37 +/- 0.14 99.990% * 88.3817% (0.19 2.96 238.61) = 100.000% kept HB3 ASP- 62 - HD3 LYS+ 112 11.84 +/- 1.49 0.009% * 2.9938% (0.94 0.02 0.02) = 0.000% HG3 MET 96 - HD3 LYS+ 112 19.40 +/- 0.81 0.000% * 2.0748% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 17.53 +/- 0.85 0.001% * 0.5978% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 27.88 +/- 0.75 0.000% * 2.5230% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 33.24 +/- 1.02 0.000% * 2.0748% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 34.81 +/- 2.09 0.000% * 1.3542% (0.42 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3224 (0.36, 2.43, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 4.6, residual support = 238.6: O T HG2 LYS+ 112 - QE LYS+ 112 2.54 +/- 0.36 99.871% * 98.7940% (0.75 4.60 238.61) = 100.000% kept QB ALA 47 - QE LYS+ 112 11.03 +/- 0.72 0.025% * 0.4532% (0.79 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 11.54 +/- 0.53 0.014% * 0.4749% (0.83 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 9.50 +/- 0.56 0.056% * 0.0972% (0.17 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB3 ASP- 62 10.68 +/- 0.79 0.032% * 0.0879% (0.15 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 16.84 +/- 0.36 0.002% * 0.0927% (0.16 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3225 (0.77, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 1.45, residual support = 7.38: QD1 ILE 56 - QE LYS+ 112 3.51 +/- 0.27 98.700% * 88.7767% (0.44 1.45 7.38) = 99.995% kept QD1 ILE 56 - HB3 ASP- 62 7.79 +/- 0.34 0.919% * 0.2498% (0.09 0.02 0.02) = 0.003% QG2 THR 46 - QE LYS+ 112 12.01 +/- 0.46 0.069% * 0.7162% (0.26 0.02 0.02) = 0.001% QG2 VAL 18 - QE LYS+ 112 12.73 +/- 0.56 0.046% * 0.9540% (0.34 0.02 0.02) = 0.001% QG1 VAL 43 - QE LYS+ 112 14.78 +/- 0.60 0.019% * 1.5011% (0.54 0.02 0.02) = 0.000% QG2 VAL 18 - HB3 ASP- 62 10.62 +/- 0.27 0.143% * 0.1952% (0.07 0.02 0.02) = 0.000% QD2 LEU 73 - QE LYS+ 112 16.14 +/- 0.53 0.011% * 1.8581% (0.67 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 17.73 +/- 0.57 0.006% * 1.9382% (0.70 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 13.84 +/- 0.47 0.030% * 0.3802% (0.14 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 14.67 +/- 0.62 0.021% * 0.3071% (0.11 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.97 +/- 0.74 0.013% * 0.3966% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 14.78 +/- 0.48 0.020% * 0.1465% (0.05 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 22.91 +/- 0.64 0.001% * 2.1421% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 22.43 +/- 0.77 0.002% * 0.4383% (0.16 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 4.65, residual support = 238.6: O T HG3 LYS+ 112 - QE LYS+ 112 2.50 +/- 0.20 97.338% * 98.8167% (0.81 4.65 238.61) = 99.998% kept HG LEU 63 - HB3 ASP- 62 5.53 +/- 1.23 2.593% * 0.0809% (0.15 0.02 41.76) = 0.002% HG LEU 63 - QE LYS+ 112 10.74 +/- 1.47 0.030% * 0.3953% (0.75 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.51 +/- 1.11 0.022% * 0.1099% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 11.35 +/- 0.76 0.013% * 0.0870% (0.16 0.02 0.02) = 0.000% T QG2 VAL 24 - QE LYS+ 112 21.09 +/- 0.71 0.000% * 0.3368% (0.64 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 17.86 +/- 0.57 0.001% * 0.0680% (0.13 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 16.01 +/- 0.47 0.002% * 0.0225% (0.04 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 16.19 +/- 1.05 0.002% * 0.0139% (0.03 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 22.84 +/- 0.60 0.000% * 0.0689% (0.13 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.425, support = 0.0195, residual support = 0.0195: T QG2 VAL 107 - QE LYS+ 112 7.04 +/- 0.40 33.818% * 12.9407% (0.51 0.02 0.02) = 57.832% kept HG13 ILE 119 - QE LYS+ 112 9.06 +/- 1.21 11.229% * 13.8021% (0.54 0.02 0.02) = 20.480% kept HG13 ILE 119 - HB3 ASP- 62 6.60 +/- 0.85 50.950% * 2.8239% (0.11 0.02 0.02) = 19.013% kept QG2 VAL 107 - HB3 ASP- 62 10.75 +/- 0.44 2.567% * 2.6477% (0.10 0.02 0.02) = 0.898% QB ALA 20 - QE LYS+ 112 15.91 +/- 0.48 0.256% * 21.2883% (0.83 0.02 0.02) = 0.720% HG2 LYS+ 121 - QE LYS+ 112 16.20 +/- 0.84 0.240% * 17.8210% (0.70 0.02 0.02) = 0.566% QB ALA 20 - HB3 ASP- 62 15.07 +/- 0.29 0.355% * 4.3556% (0.17 0.02 0.02) = 0.204% HG2 LYS+ 121 - HB3 ASP- 62 14.78 +/- 0.85 0.377% * 3.6462% (0.14 0.02 0.02) = 0.181% HG13 ILE 103 - QE LYS+ 112 18.57 +/- 0.60 0.102% * 4.2223% (0.17 0.02 0.02) = 0.057% HB3 LEU 31 - QE LYS+ 112 24.59 +/- 0.60 0.019% * 12.9407% (0.51 0.02 0.02) = 0.032% HG13 ILE 103 - HB3 ASP- 62 19.82 +/- 0.69 0.066% * 0.8639% (0.03 0.02 0.02) = 0.008% HB3 LEU 31 - HB3 ASP- 62 23.97 +/- 0.73 0.021% * 2.6477% (0.10 0.02 0.02) = 0.007% Distance limit 3.45 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.724, support = 0.237, residual support = 0.237: QD PHE 55 - QE LYS+ 112 2.66 +/- 0.45 98.862% * 67.8466% (0.72 0.24 0.24) = 99.917% kept QE PHE 95 - QE LYS+ 112 6.37 +/- 0.31 0.811% * 6.4653% (0.82 0.02 0.02) = 0.078% HN LEU 67 - HB3 ASP- 62 7.71 +/- 0.58 0.240% * 0.8730% (0.11 0.02 0.02) = 0.003% QE PHE 95 - HB3 ASP- 62 9.70 +/- 0.39 0.059% * 1.3228% (0.17 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 15.78 +/- 1.23 0.005% * 4.2669% (0.54 0.02 0.02) = 0.000% QD PHE 55 - HB3 ASP- 62 12.72 +/- 0.62 0.013% * 1.1706% (0.15 0.02 0.02) = 0.000% HD1 TRP 49 - QE LYS+ 112 14.07 +/- 0.93 0.007% * 2.0358% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 19.96 +/- 0.49 0.001% * 5.2816% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 22.88 +/- 0.56 0.000% * 6.3655% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 19.86 +/- 0.53 0.001% * 1.0806% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 21.57 +/- 1.00 0.000% * 1.3053% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 23.96 +/- 0.35 0.000% * 1.3024% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 21.72 +/- 0.44 0.000% * 0.4165% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 22.00 +/- 0.93 0.000% * 0.2671% (0.03 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.47, residual support = 21.7: HN GLU- 114 - QB ASP- 113 2.47 +/- 0.15 98.505% * 98.1057% (0.84 3.47 21.71) = 99.990% kept HN GLN 116 - QB ASP- 113 5.19 +/- 0.10 1.246% * 0.6642% (0.98 0.02 1.50) = 0.009% HN THR 118 - QB ASP- 113 6.78 +/- 0.18 0.241% * 0.5426% (0.80 0.02 0.02) = 0.001% HN PHE 60 - QB ASP- 113 12.07 +/- 0.25 0.008% * 0.3836% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 21.19 +/- 0.47 0.000% * 0.3038% (0.45 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.29, residual support = 13.9: O HN ASP- 113 - QB ASP- 113 2.08 +/- 0.10 99.997% * 99.8916% (0.98 3.29 13.88) = 100.000% kept HN MET 92 - QB ASP- 113 11.99 +/- 0.56 0.003% * 0.1084% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3232 (1.74, 4.37, 57.38 ppm): 4 chemical-shift based assignments, quality = 0.401, support = 0.0195, residual support = 0.0195: T QG1 ILE 56 - HA ASP- 113 8.75 +/- 0.43 97.810% * 20.6001% (0.41 0.02 0.02) = 97.457% kept HB ILE 89 - HA ASP- 113 19.90 +/- 0.38 0.749% * 46.2556% (0.92 0.02 0.02) = 1.675% T HB3 LYS+ 99 - HA ASP- 113 21.89 +/- 0.45 0.417% * 26.3630% (0.53 0.02 0.02) = 0.532% HB VAL 43 - HA ASP- 113 18.85 +/- 0.47 1.024% * 6.7814% (0.14 0.02 0.02) = 0.336% Distance limit 4.03 A violated in 20 structures by 4.72 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.745, support = 4.48, residual support = 50.6: O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.02 52.589% * 46.7475% (0.84 3.86 41.28) = 78.993% kept O HN GLN 116 - HA LEU 115 3.63 +/- 0.01 11.882% * 49.6083% (0.45 7.58 94.81) = 18.939% kept HN THR 118 - HA LEU 115 3.25 +/- 0.16 23.872% * 2.5859% (0.37 0.48 0.11) = 1.983% HN THR 118 - HA GLU- 114 4.01 +/- 0.26 7.050% * 0.2324% (0.80 0.02 0.39) = 0.053% HN GLN 116 - HA GLU- 114 4.62 +/- 0.07 2.818% * 0.2845% (0.98 0.02 0.02) = 0.026% HN GLU- 114 - HA LEU 115 5.06 +/- 0.11 1.645% * 0.1116% (0.38 0.02 16.35) = 0.006% HN PHE 60 - HA LEU 115 7.75 +/- 0.43 0.135% * 0.0756% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.28 +/- 0.41 0.008% * 0.1643% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.61 +/- 0.49 0.001% * 0.0599% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.20 +/- 0.59 0.000% * 0.1301% (0.45 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.528, support = 6.83, residual support = 177.4: O HN LEU 115 - HA LEU 115 2.76 +/- 0.02 81.320% * 39.2266% (0.41 7.35 227.72) = 76.179% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.02 16.531% * 60.3294% (0.90 5.20 16.35) = 23.817% kept HN ASP- 113 - HA GLU- 114 5.28 +/- 0.14 1.710% * 0.0720% (0.28 0.02 21.71) = 0.003% HN ASP- 113 - HA LEU 115 6.73 +/- 0.15 0.392% * 0.0331% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.62 +/- 0.45 0.015% * 0.2321% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.22 +/- 0.25 0.032% * 0.1068% (0.41 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3235 (8.17, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 3.89, residual support = 41.3: O HN GLU- 114 - QB GLU- 114 2.55 +/- 0.25 94.520% * 98.3081% (0.81 3.89 41.28) = 99.970% kept HN THR 118 - QB GLU- 114 4.53 +/- 0.30 3.808% * 0.4846% (0.77 0.02 0.39) = 0.020% HN GLN 116 - QB GLU- 114 5.03 +/- 0.25 1.644% * 0.5932% (0.95 0.02 0.02) = 0.010% HN PHE 60 - QB GLU- 114 10.10 +/- 0.75 0.027% * 0.3427% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 16.88 +/- 0.72 0.001% * 0.2713% (0.43 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3236 (8.40, 2.00, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 5.07, residual support = 16.4: HN LEU 115 - QB GLU- 114 2.90 +/- 0.43 95.362% * 99.4862% (0.87 5.07 16.35) = 99.994% kept HN ASP- 113 - QB GLU- 114 4.98 +/- 0.40 4.487% * 0.1216% (0.27 0.02 21.71) = 0.006% HN PHE 97 - QB GLU- 114 8.85 +/- 0.58 0.151% * 0.3922% (0.87 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.6, residual support = 41.3: HN GLU- 114 - QG GLU- 114 2.14 +/- 0.34 98.756% * 98.5670% (0.83 4.60 41.28) = 99.994% kept HN GLN 116 - QG GLU- 114 5.38 +/- 0.67 0.768% * 0.5025% (0.98 0.02 0.02) = 0.004% HN THR 118 - QG GLU- 114 5.71 +/- 0.48 0.465% * 0.4105% (0.80 0.02 0.39) = 0.002% HN PHE 60 - QG GLU- 114 10.53 +/- 0.97 0.011% * 0.2902% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 17.87 +/- 0.64 0.000% * 0.2298% (0.45 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3238 (8.38, 2.31, 37.32 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 5.54, residual support = 16.4: HN LEU 115 - QG GLU- 114 3.20 +/- 0.99 99.666% * 98.4779% (0.45 5.54 16.35) = 99.999% kept HN PHE 97 - QG GLU- 114 9.63 +/- 0.46 0.331% * 0.3553% (0.45 0.02 0.02) = 0.001% HN ASN 35 - QG GLU- 114 22.19 +/- 0.52 0.002% * 0.4170% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 30.70 +/- 1.44 0.000% * 0.7497% (0.94 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 1.71, residual support = 5.15: QG1 VAL 107 - QG GLU- 114 3.22 +/- 0.31 99.214% * 97.2149% (0.98 1.71 5.15) = 99.994% kept HD3 LYS+ 112 - QG GLU- 114 8.23 +/- 0.94 0.484% * 0.9671% (0.83 0.02 0.91) = 0.005% HG13 ILE 119 - QG GLU- 114 8.69 +/- 0.86 0.295% * 0.2578% (0.22 0.02 0.02) = 0.001% QG1 VAL 24 - QG GLU- 114 19.10 +/- 1.15 0.003% * 1.0688% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 18.54 +/- 0.75 0.003% * 0.2028% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.40 +/- 0.68 0.002% * 0.2887% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.75, residual support = 5.15: T QG2 VAL 107 - QB GLU- 114 2.42 +/- 0.54 99.784% * 87.3820% (0.59 0.75 5.15) = 99.994% kept HG13 ILE 119 - QB GLU- 114 7.77 +/- 0.65 0.147% * 2.4853% (0.62 0.02 0.02) = 0.004% HG2 LYS+ 121 - QB GLU- 114 9.50 +/- 0.62 0.050% * 3.2090% (0.81 0.02 0.02) = 0.002% HG13 ILE 103 - QB GLU- 114 11.10 +/- 0.69 0.017% * 0.7603% (0.19 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 16.96 +/- 0.60 0.001% * 3.8333% (0.96 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 19.80 +/- 0.75 0.001% * 2.3302% (0.59 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.29, residual support = 227.7: O T HA LEU 115 - HB3 LEU 115 2.23 +/- 0.06 99.733% * 98.0491% (0.92 6.29 227.72) = 100.000% kept T HA GLU- 114 - HB3 LEU 115 6.44 +/- 0.18 0.185% * 0.1515% (0.45 0.02 16.35) = 0.000% HA ALA 34 - HB3 LEU 40 7.67 +/- 0.22 0.062% * 0.0318% (0.09 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 115 12.70 +/- 0.23 0.003% * 0.2823% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 10.74 +/- 0.74 0.009% * 0.0240% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 17.09 +/- 0.64 0.001% * 0.2454% (0.73 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 14.71 +/- 0.99 0.001% * 0.0288% (0.09 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 15.27 +/- 0.56 0.001% * 0.0366% (0.11 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 15.40 +/- 0.50 0.001% * 0.0375% (0.11 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.68 +/- 0.58 0.000% * 0.2706% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 21.79 +/- 0.90 0.000% * 0.2050% (0.61 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 23.59 +/- 0.62 0.000% * 0.3197% (0.95 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 13.13 +/- 0.25 0.002% * 0.0088% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 21.15 +/- 0.41 0.000% * 0.1043% (0.31 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 18.10 +/- 0.64 0.000% * 0.0178% (0.05 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 25.33 +/- 0.52 0.000% * 0.0592% (0.18 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.33 +/- 0.58 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.89 +/- 0.52 0.000% * 0.0752% (0.22 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 24.97 +/- 0.72 0.000% * 0.0331% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 23.31 +/- 0.34 0.000% * 0.0122% (0.04 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.14, residual support = 227.7: O T QD1 LEU 115 - HB3 LEU 115 2.55 +/- 0.28 99.991% * 99.5522% (0.87 6.14 227.72) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 14.78 +/- 1.12 0.003% * 0.3667% (0.98 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.83 +/- 0.96 0.003% * 0.0430% (0.12 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 15.58 +/- 0.42 0.002% * 0.0381% (0.10 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.34, residual support = 227.7: O T QD2 LEU 115 - HB3 LEU 115 2.44 +/- 0.26 90.911% * 97.3383% (0.45 7.34 227.72) = 99.978% kept QD1 LEU 63 - HB3 LEU 115 4.47 +/- 0.60 2.711% * 0.4738% (0.80 0.02 0.02) = 0.015% QD2 LEU 63 - HB3 LEU 115 5.60 +/- 0.82 1.000% * 0.5462% (0.92 0.02 0.02) = 0.006% QD1 LEU 104 - HB3 LEU 40 4.34 +/- 0.59 4.763% * 0.0155% (0.03 0.02 0.02) = 0.001% QG2 VAL 41 - HB3 LEU 40 6.38 +/- 0.41 0.318% * 0.0261% (0.04 0.02 18.57) = 0.000% QD2 LEU 63 - HB3 LEU 40 8.96 +/- 1.23 0.054% * 0.0641% (0.11 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 40 8.57 +/- 0.78 0.059% * 0.0556% (0.09 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 LEU 40 9.18 +/- 0.62 0.040% * 0.0556% (0.09 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.62 +/- 0.54 0.125% * 0.0155% (0.03 0.02 9.39) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.83 +/- 0.76 0.002% * 0.4738% (0.80 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 12.78 +/- 0.58 0.005% * 0.1317% (0.22 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 14.44 +/- 0.56 0.003% * 0.2221% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.70 +/- 0.63 0.003% * 0.1317% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.77 +/- 0.64 0.001% * 0.2433% (0.41 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 14.13 +/- 0.57 0.003% * 0.0311% (0.05 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 19.27 +/- 0.48 0.000% * 0.1317% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.12 +/- 0.65 0.001% * 0.0285% (0.05 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 18.25 +/- 0.77 0.001% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 8.0, residual support = 90.9: HN GLN 116 - HB3 LEU 115 4.00 +/- 0.09 53.538% * 82.3743% (0.98 8.35 94.81) = 95.874% kept HN THR 118 - HB3 LEU 115 5.23 +/- 0.17 10.934% * 17.1675% (0.80 2.13 0.11) = 4.081% HN GLU- 114 - HB3 LEU 115 5.71 +/- 0.35 7.054% * 0.1682% (0.84 0.02 16.35) = 0.026% HN PHE 60 - HB3 LEU 115 5.94 +/- 0.51 5.649% * 0.1140% (0.57 0.02 0.02) = 0.014% HN LEU 71 - HB3 LEU 40 4.96 +/- 0.94 22.778% * 0.0106% (0.05 0.02 0.02) = 0.005% HN LEU 71 - HB3 LEU 115 16.86 +/- 0.69 0.010% * 0.0903% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 15.50 +/- 0.56 0.016% * 0.0189% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 16.18 +/- 0.71 0.012% * 0.0134% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 18.49 +/- 0.55 0.006% * 0.0232% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 19.55 +/- 0.55 0.004% * 0.0197% (0.10 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.26, residual support = 227.7: O HN LEU 115 - HB3 LEU 115 3.26 +/- 0.27 98.324% * 99.5664% (0.90 7.26 227.72) = 99.999% kept HN ASP- 113 - HB3 LEU 115 6.62 +/- 0.48 1.433% * 0.0850% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 11.34 +/- 0.40 0.062% * 0.2742% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.53 +/- 0.39 0.175% * 0.0322% (0.11 0.02 0.75) = 0.000% HN LEU 115 - HB3 LEU 40 17.77 +/- 0.56 0.004% * 0.0322% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.80 +/- 0.51 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.18: T HA LYS+ 112 - HB2 LEU 115 2.44 +/- 0.56 99.979% * 96.1906% (0.69 0.75 2.18) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 12.39 +/- 0.25 0.013% * 1.5352% (0.41 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 13.94 +/- 0.73 0.008% * 0.7390% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 24.87 +/- 0.85 0.000% * 1.5352% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 4.01: QE PHE 95 - HB2 LEU 115 2.79 +/- 0.57 99.433% * 95.1014% (0.98 1.50 4.01) = 99.993% kept QD PHE 55 - HB2 LEU 115 7.64 +/- 0.82 0.554% * 1.1221% (0.87 0.02 0.02) = 0.007% HN LEU 67 - HB2 LEU 115 14.30 +/- 0.46 0.008% * 0.8369% (0.65 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 19.19 +/- 0.72 0.001% * 1.0359% (0.80 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 17.24 +/- 0.37 0.003% * 0.3993% (0.31 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 23.92 +/- 0.76 0.000% * 1.2484% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 23.29 +/- 1.38 0.000% * 0.2560% (0.20 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.8, support = 7.6, residual support = 94.8: HN GLN 116 - HB2 LEU 115 3.31 +/- 0.30 77.749% * 99.1288% (0.80 7.61 94.81) = 99.953% kept HN GLU- 114 - HB2 LEU 115 4.34 +/- 0.18 16.802% * 0.1110% (0.34 0.02 16.35) = 0.024% HN THR 118 - HB2 LEU 115 5.39 +/- 0.12 4.411% * 0.3190% (0.98 0.02 0.11) = 0.018% HN PHE 60 - HB2 LEU 115 7.04 +/- 0.45 1.037% * 0.3190% (0.98 0.02 0.02) = 0.004% HN GLU- 15 - HB2 LEU 115 23.32 +/- 0.76 0.001% * 0.1221% (0.38 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.14, residual support = 227.7: O HN LEU 115 - HB2 LEU 115 2.07 +/- 0.11 99.412% * 99.6346% (0.90 7.14 227.72) = 99.999% kept HN ASP- 113 - HB2 LEU 115 5.05 +/- 0.37 0.585% * 0.0865% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 11.99 +/- 0.46 0.003% * 0.2790% (0.90 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.606, support = 5.92, residual support = 71.4: O HN GLN 116 - HA LEU 115 3.63 +/- 0.01 11.877% * 84.5094% (0.82 7.58 94.81) = 61.321% kept O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.02 52.570% * 10.0275% (0.19 3.86 41.28) = 32.204% kept HN THR 118 - HA LEU 115 3.25 +/- 0.16 23.864% * 4.4051% (0.67 0.48 0.11) = 6.422% kept HN THR 118 - HA GLU- 114 4.01 +/- 0.26 7.048% * 0.0498% (0.18 0.02 0.39) = 0.021% HN GLU- 114 - HA LEU 115 5.06 +/- 0.11 1.644% * 0.1900% (0.70 0.02 16.35) = 0.019% HN GLN 116 - HA GLU- 114 4.62 +/- 0.07 2.817% * 0.0610% (0.22 0.02 0.02) = 0.011% HN PHE 60 - HA LEU 115 7.75 +/- 0.43 0.135% * 0.1288% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 9.89 +/- 0.23 0.029% * 0.0722% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 14.94 +/- 0.28 0.002% * 0.1250% (0.46 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.28 +/- 0.41 0.008% * 0.0352% (0.13 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 15.21 +/- 0.47 0.002% * 0.1066% (0.39 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.61 +/- 0.49 0.001% * 0.1020% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 17.76 +/- 0.22 0.001% * 0.1021% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 20.20 +/- 0.59 0.000% * 0.0279% (0.10 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 23.26 +/- 0.41 0.000% * 0.0572% (0.21 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.721, support = 7.07, residual support = 219.1: O HN LEU 115 - HA LEU 115 2.76 +/- 0.02 81.312% * 83.2137% (0.75 7.35 227.72) = 96.211% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.02 16.530% * 16.1148% (0.20 5.20 16.35) = 3.788% HN ASP- 113 - HA GLU- 114 5.28 +/- 0.14 1.710% * 0.0192% (0.06 0.02 21.71) = 0.000% HN ASP- 113 - HA LEU 115 6.73 +/- 0.15 0.392% * 0.0702% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.22 +/- 0.25 0.032% * 0.2266% (0.75 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.62 +/- 0.45 0.015% * 0.0620% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 14.13 +/- 0.36 0.005% * 0.1270% (0.42 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 14.06 +/- 0.32 0.005% * 0.0394% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 20.43 +/- 0.23 0.000% * 0.1270% (0.42 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3254 (8.40, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.4, residual support = 227.7: HN LEU 115 - HG LEU 115 3.44 +/- 0.48 92.050% * 99.4369% (0.78 7.40 227.72) = 99.993% kept HN ASP- 113 - HG LEU 115 5.39 +/- 1.03 6.710% * 0.0833% (0.24 0.02 0.02) = 0.006% HN PHE 97 - HG LEU 40 7.57 +/- 0.32 1.172% * 0.0913% (0.26 0.02 0.75) = 0.001% HN PHE 97 - HG LEU 115 13.54 +/- 0.77 0.054% * 0.2688% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 16.26 +/- 0.52 0.012% * 0.0913% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 20.26 +/- 0.51 0.003% * 0.0283% (0.08 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 2 structures by 0.03 A, kept. Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 LEU 115 10.27 +/- 0.55 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 6.08 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 0.02, residual support = 3.18: QE PHE 95 - QD1 LEU 115 3.76 +/- 0.18 86.342% * 16.2019% (0.57 0.02 4.01) = 79.191% kept QD PHE 55 - QD1 LEU 115 5.43 +/- 0.81 13.545% * 27.0710% (0.95 0.02 0.02) = 20.757% kept HN LEU 67 - QD1 LEU 115 11.71 +/- 0.42 0.096% * 5.6634% (0.20 0.02 0.02) = 0.031% HE3 TRP 27 - QD1 LEU 115 16.92 +/- 0.45 0.010% * 28.0508% (0.98 0.02 0.02) = 0.017% HN THR 23 - QD1 LEU 115 20.47 +/- 0.57 0.003% * 15.0563% (0.53 0.02 0.02) = 0.003% HN LYS+ 81 - QD1 LEU 115 20.22 +/- 0.39 0.004% * 7.9567% (0.28 0.02 0.02) = 0.002% Distance limit 3.41 A violated in 15 structures by 0.26 A, eliminated. Peak unassigned. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.36, residual support = 22.9: QD PHE 59 - QD1 LEU 115 2.92 +/- 0.42 99.976% * 98.3017% (0.95 3.36 22.91) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 12.40 +/- 0.37 0.021% * 0.5165% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 19.35 +/- 1.49 0.001% * 0.5968% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 20.43 +/- 0.49 0.001% * 0.5850% (0.95 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 4.01: QD PHE 95 - QD2 LEU 115 5.46 +/- 0.35 99.663% * 75.7271% (0.84 0.02 4.01) = 99.892% kept HN ALA 47 - QD2 LEU 115 14.17 +/- 0.27 0.337% * 24.2729% (0.27 0.02 0.02) = 0.108% Distance limit 3.77 A violated in 20 structures by 1.69 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 2.95, residual support = 22.9: QE PHE 59 - QD2 LEU 115 2.72 +/- 0.14 94.815% * 98.3825% (0.89 2.95 22.91) = 99.963% kept HN PHE 59 - QD2 LEU 115 4.52 +/- 0.08 4.804% * 0.6978% (0.93 0.02 22.91) = 0.036% HN HIS 122 - QD2 LEU 115 7.10 +/- 0.17 0.308% * 0.3242% (0.43 0.02 0.02) = 0.001% HN LYS+ 66 - QD2 LEU 115 9.10 +/- 0.32 0.071% * 0.3242% (0.43 0.02 0.02) = 0.000% HH2 TRP 87 - QD2 LEU 115 17.57 +/- 0.44 0.001% * 0.2714% (0.36 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 14.8: T QD1 ILE 119 - HA GLN 116 3.18 +/- 0.28 99.795% * 97.9068% (0.61 4.00 14.84) = 99.999% kept QD1 LEU 67 - HA GLN 116 10.32 +/- 0.89 0.112% * 0.2753% (0.34 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.99 +/- 0.41 0.040% * 0.1597% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 13.82 +/- 0.44 0.017% * 0.3029% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.41 +/- 0.33 0.020% * 0.2013% (0.25 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 14.68 +/- 0.58 0.012% * 0.2491% (0.31 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 21.54 +/- 0.52 0.001% * 0.7635% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 19.75 +/- 0.80 0.002% * 0.1414% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 1 structures by 0.01 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 94.8: QD2 LEU 115 - HA GLN 116 1.96 +/- 0.13 99.858% * 98.5636% (0.92 6.31 94.81) = 100.000% kept QD1 LEU 63 - HA GLN 116 7.04 +/- 0.32 0.054% * 0.3319% (0.98 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLN 116 6.86 +/- 0.82 0.087% * 0.1518% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 13.64 +/- 0.61 0.001% * 0.2326% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 18.19 +/- 0.75 0.000% * 0.3319% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 21.88 +/- 0.63 0.000% * 0.3037% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 22.68 +/- 1.00 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 3.01, residual support = 14.8: HN ILE 119 - HA GLN 116 3.31 +/- 0.16 99.997% * 97.6305% (0.57 3.01 14.84) = 100.000% kept HN CYS 21 - HA GLN 116 23.34 +/- 0.42 0.001% * 1.1046% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 21.69 +/- 0.35 0.001% * 0.3904% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 27.63 +/- 0.43 0.000% * 0.6480% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 27.61 +/- 0.56 0.000% * 0.2265% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.99, residual support = 112.1: O HN GLN 116 - HA GLN 116 2.73 +/- 0.02 92.511% * 99.2322% (0.98 6.99 112.10) = 99.981% kept HN THR 118 - HA GLN 116 4.20 +/- 0.09 7.057% * 0.2320% (0.80 0.02 0.02) = 0.018% HN GLU- 114 - HA GLN 116 6.85 +/- 0.15 0.371% * 0.2420% (0.84 0.02 0.02) = 0.001% HN PHE 60 - HA GLN 116 9.28 +/- 0.24 0.061% * 0.1640% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 19.53 +/- 0.54 0.001% * 0.1299% (0.45 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 3.28 +/- 0.48 99.822% * 76.9360% (0.49 0.75 1.50) = 99.991% kept HA ILE 56 - HB2 GLN 116 10.56 +/- 0.48 0.111% * 4.0677% (0.97 0.02 0.02) = 0.006% HA LEU 123 - HB2 GLN 116 13.06 +/- 0.37 0.035% * 4.2056% (1.00 0.02 0.02) = 0.002% T HA PRO 58 - HB2 GLN 116 13.36 +/- 0.47 0.028% * 1.7328% (0.41 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 GLN 116 22.15 +/- 0.38 0.001% * 3.5206% (0.84 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 21.29 +/- 0.44 0.002% * 2.3863% (0.57 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 28.26 +/- 0.42 0.000% * 3.9872% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 24.94 +/- 0.61 0.001% * 1.5819% (0.38 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 31.32 +/- 1.15 0.000% * 1.5819% (0.38 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 6.31, residual support = 94.8: QD2 LEU 115 - HB2 GLN 116 3.85 +/- 0.31 98.483% * 97.2624% (0.45 6.31 94.81) = 99.991% kept QD2 LEU 63 - HB2 GLN 116 9.04 +/- 0.74 0.738% * 0.6351% (0.92 0.02 0.02) = 0.005% QD1 LEU 63 - HB2 GLN 116 8.86 +/- 0.29 0.719% * 0.5509% (0.80 0.02 0.02) = 0.004% QD1 LEU 104 - HB2 GLN 116 14.98 +/- 0.51 0.031% * 0.1532% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 19.57 +/- 0.72 0.006% * 0.5509% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 18.91 +/- 0.47 0.008% * 0.2582% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 17.70 +/- 0.58 0.011% * 0.1532% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 22.74 +/- 0.66 0.002% * 0.2829% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 24.15 +/- 0.49 0.002% * 0.1532% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 94.8: QD2 LEU 115 - HG2 GLN 116 2.55 +/- 0.47 99.740% * 98.7354% (1.00 6.66 94.81) = 100.000% kept QD1 LEU 63 - HG2 GLN 116 8.15 +/- 0.45 0.130% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 8.32 +/- 0.91 0.121% * 0.0740% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 15.37 +/- 0.63 0.007% * 0.2660% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 19.05 +/- 0.74 0.001% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.03 +/- 0.64 0.000% * 0.2960% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 22.90 +/- 1.07 0.000% * 0.1330% (0.45 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.02 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.41, residual support = 112.1: O HE21 GLN 116 - HG2 GLN 116 2.40 +/- 0.33 99.744% * 98.5085% (0.65 4.41 112.10) = 99.999% kept HN ALA 120 - HG2 GLN 116 7.13 +/- 0.56 0.214% * 0.1920% (0.28 0.02 0.02) = 0.000% HN ALA 57 - HG2 GLN 116 9.42 +/- 0.84 0.042% * 0.5015% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 23.19 +/- 1.59 0.000% * 0.6770% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 30.67 +/- 0.89 0.000% * 0.1210% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3268 (8.18, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 7.1, residual support = 112.1: HN GLN 116 - HG2 GLN 116 2.39 +/- 0.40 97.726% * 99.0675% (0.80 7.10 112.10) = 99.993% kept HN THR 118 - HG2 GLN 116 5.81 +/- 0.32 1.710% * 0.3415% (0.98 0.02 0.02) = 0.006% HN GLU- 114 - HG2 GLN 116 6.00 +/- 0.25 0.530% * 0.1188% (0.34 0.02 0.02) = 0.001% HN PHE 60 - HG2 GLN 116 9.37 +/- 0.67 0.034% * 0.3415% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HG2 GLN 116 25.67 +/- 0.64 0.000% * 0.1307% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 0.0197, residual support = 0.0197: QE PHE 95 - HB2 GLN 116 8.00 +/- 0.55 77.677% * 15.3326% (0.76 0.02 0.02) = 87.686% kept QD PHE 55 - HB2 GLN 116 10.13 +/- 0.81 21.015% * 6.8436% (0.34 0.02 0.02) = 10.589% kept HN LEU 67 - HB2 GLN 116 16.81 +/- 0.48 0.936% * 20.0629% (1.00 0.02 0.02) = 1.383% HD1 TRP 49 - HB2 GLN 116 22.22 +/- 0.47 0.172% * 16.7579% (0.84 0.02 0.02) = 0.213% HE3 TRP 27 - HB2 GLN 116 24.23 +/- 0.52 0.103% * 5.5782% (0.28 0.02 0.02) = 0.042% HD2 HIS 22 - HB2 GLN 116 28.71 +/- 1.37 0.038% * 13.7814% (0.69 0.02 0.02) = 0.039% HN THR 23 - HB2 GLN 116 29.34 +/- 0.60 0.033% * 16.0651% (0.80 0.02 0.02) = 0.039% HD21 ASN 35 - HB2 GLN 116 30.72 +/- 0.94 0.026% * 5.5782% (0.28 0.02 0.02) = 0.011% Distance limit 4.15 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.99, residual support = 112.1: O HN GLN 116 - HB2 GLN 116 2.36 +/- 0.11 97.760% * 99.2322% (0.98 6.99 112.10) = 99.995% kept HN THR 118 - HB2 GLN 116 4.87 +/- 0.15 1.354% * 0.2320% (0.80 0.02 0.02) = 0.003% HN GLU- 114 - HB2 GLN 116 5.23 +/- 0.33 0.876% * 0.2420% (0.84 0.02 0.02) = 0.002% HN PHE 60 - HB2 GLN 116 11.23 +/- 0.43 0.009% * 0.1640% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 21.80 +/- 0.51 0.000% * 0.1299% (0.45 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.93, residual support = 28.9: HN SER 117 - HB2 GLN 116 2.69 +/- 0.24 100.000% * 99.5639% (0.98 4.93 28.94) = 100.000% kept HN GLY 16 - HB2 GLN 116 22.78 +/- 0.64 0.000% * 0.3444% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 29.32 +/- 0.32 0.000% * 0.0918% (0.22 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.93, residual support = 28.9: O HN SER 117 - HA GLN 116 3.62 +/- 0.02 99.996% * 99.5639% (0.98 4.93 28.94) = 100.000% kept HN GLY 16 - HA GLN 116 20.09 +/- 0.63 0.003% * 0.3444% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 28.99 +/- 0.32 0.000% * 0.0918% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 1.52, residual support = 5.07: T QB ALA 120 - HA SER 117 3.22 +/- 0.04 96.893% * 94.1552% (0.92 1.52 5.07) = 99.983% kept HG LEU 115 - HA SER 117 7.47 +/- 0.62 0.691% * 1.2368% (0.92 0.02 2.45) = 0.009% HD2 LYS+ 121 - HA SER 117 7.39 +/- 1.80 2.032% * 0.2346% (0.18 0.02 0.02) = 0.005% HB3 LEU 115 - HA SER 117 8.19 +/- 0.10 0.358% * 0.5028% (0.38 0.02 2.45) = 0.002% HG LEU 67 - HA SER 117 14.63 +/- 1.19 0.012% * 0.6522% (0.49 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 17.87 +/- 0.60 0.003% * 1.3398% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 16.52 +/- 0.58 0.005% * 0.5028% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 18.63 +/- 0.71 0.003% * 0.2983% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 21.99 +/- 0.41 0.001% * 0.7049% (0.53 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 24.68 +/- 0.35 0.000% * 0.3725% (0.28 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.21, residual support = 9.11: HN ALA 120 - HA SER 117 3.75 +/- 0.06 95.856% * 16.9794% (0.28 1.03 5.07) = 83.051% kept HE21 GLN 116 - HA SER 117 7.49 +/- 1.17 4.111% * 80.7817% (0.65 2.10 28.94) = 16.948% kept HN ALA 57 - HA SER 117 14.33 +/- 0.20 0.031% * 0.8641% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 24.25 +/- 1.52 0.001% * 1.1664% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 28.96 +/- 0.99 0.000% * 0.2084% (0.18 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.49, residual support = 16.1: O HN SER 117 - HA SER 117 2.79 +/- 0.03 99.999% * 99.4577% (0.57 3.49 16.06) = 100.000% kept HN GLY 16 - HA SER 117 22.29 +/- 0.55 0.000% * 0.3432% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 26.45 +/- 0.37 0.000% * 0.1991% (0.20 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3278 (7.30, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 0.119, support = 0.0177, residual support = 0.0177: HN LYS+ 81 - QB SER 85 5.96 +/- 0.24 70.092% * 3.4992% (0.12 0.02 0.02) = 60.186% kept QE PHE 95 - QB SER 117 7.66 +/- 0.61 17.507% * 4.5788% (0.15 0.02 0.02) = 19.670% kept HN LYS+ 81 - QB SER 48 8.99 +/- 0.24 6.008% * 5.8981% (0.20 0.02 0.02) = 8.695% kept QD PHE 55 - QB SER 117 11.68 +/- 0.71 1.314% * 14.4446% (0.49 0.02 0.02) = 4.658% QD PHE 60 - QB SER 117 11.39 +/- 0.37 1.450% * 12.2000% (0.41 0.02 0.02) = 4.342% HE3 TRP 27 - QB SER 85 12.25 +/- 0.35 0.933% * 2.5923% (0.09 0.02 0.02) = 0.594% QD PHE 55 - QB SER 48 13.58 +/- 0.61 0.525% * 3.7566% (0.13 0.02 0.02) = 0.484% QD PHE 60 - QB SER 48 13.39 +/- 0.23 0.544% * 3.1728% (0.11 0.02 0.02) = 0.423% HE3 TRP 27 - QB SER 48 14.79 +/- 0.36 0.300% * 4.3694% (0.15 0.02 0.02) = 0.322% QE PHE 95 - QB SER 48 12.82 +/- 0.35 0.719% * 1.1908% (0.04 0.02 0.02) = 0.210% HE3 TRP 27 - QB SER 117 20.61 +/- 0.59 0.042% * 16.8009% (0.57 0.02 0.02) = 0.171% HN LYS+ 81 - QB SER 117 24.78 +/- 0.46 0.014% * 22.6789% (0.76 0.02 0.02) = 0.076% QD PHE 60 - QB SER 85 16.38 +/- 0.27 0.161% * 1.8824% (0.06 0.02 0.02) = 0.074% QE PHE 95 - QB SER 85 14.63 +/- 0.25 0.319% * 0.7065% (0.02 0.02 0.02) = 0.055% QD PHE 55 - QB SER 85 18.73 +/- 0.53 0.073% * 2.2287% (0.08 0.02 0.02) = 0.040% Distance limit 4.28 A violated in 20 structures by 1.38 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.81, residual support = 37.0: O T QG2 THR 118 - HB THR 118 2.16 +/- 0.01 100.000% *100.0000% (0.98 3.81 36.96) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 68.07 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 1.92, residual support = 11.9: QG1 VAL 107 - HB THR 118 3.23 +/- 0.19 77.891% * 39.8825% (0.98 0.75 2.19) = 70.957% kept HG13 ILE 119 - HB THR 118 4.21 +/- 0.71 22.016% * 57.7490% (0.22 4.78 35.75) = 29.041% kept HD3 LYS+ 112 - HB THR 118 10.37 +/- 1.09 0.090% * 0.9063% (0.84 0.02 0.02) = 0.002% QG1 VAL 24 - HB THR 118 21.81 +/- 1.01 0.001% * 1.0016% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 21.16 +/- 0.52 0.001% * 0.2706% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 20.91 +/- 0.66 0.001% * 0.1900% (0.18 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 68.07 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 2.07, residual support = 6.1: QE PHE 59 - HB THR 118 3.18 +/- 0.31 98.230% * 94.6383% (0.45 2.07 6.11) = 99.964% kept HN HIS 122 - HB THR 118 6.45 +/- 0.16 1.617% * 1.8849% (0.92 0.02 2.30) = 0.033% HN PHE 59 - HB THR 118 9.54 +/- 0.25 0.148% * 1.7056% (0.84 0.02 6.11) = 0.003% HH2 TRP 87 - HB THR 118 17.31 +/- 0.50 0.004% * 1.7712% (0.87 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 37.0: O HN THR 118 - HB THR 118 2.29 +/- 0.03 98.753% * 98.7407% (0.98 4.00 36.96) = 99.995% kept HN GLN 116 - HB THR 118 4.92 +/- 0.14 1.016% * 0.4038% (0.80 0.02 0.02) = 0.004% HN GLU- 114 - HB THR 118 6.47 +/- 0.32 0.203% * 0.1720% (0.34 0.02 0.39) = 0.000% HN PHE 60 - HB THR 118 8.96 +/- 0.39 0.029% * 0.4943% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 21.85 +/- 0.59 0.000% * 0.1893% (0.38 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 67.42 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.57, residual support = 37.0: O T QG2 THR 118 - HA THR 118 2.51 +/- 0.02 100.000% *100.0000% (0.14 3.57 36.96) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 0.02, residual support = 4.31: QG1 VAL 107 - HA THR 118 4.72 +/- 0.28 76.846% * 28.9511% (0.88 0.02 2.19) = 93.427% kept T HG13 ILE 119 - HA THR 118 5.86 +/- 0.57 22.903% * 6.5757% (0.20 0.02 35.75) = 6.324% kept HD3 LYS+ 112 - HA THR 118 12.75 +/- 1.07 0.229% * 24.6705% (0.75 0.02 0.02) = 0.237% QG1 VAL 24 - HA THR 118 23.11 +/- 1.02 0.006% * 27.2651% (0.83 0.02 0.02) = 0.007% HB3 LEU 31 - HA THR 118 21.65 +/- 0.57 0.009% * 7.3649% (0.22 0.02 0.02) = 0.003% QG2 VAL 24 - HA THR 118 22.02 +/- 0.65 0.008% * 5.1727% (0.16 0.02 0.02) = 0.002% Distance limit 3.80 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.741, support = 2.05, residual support = 7.61: HD2 LYS+ 121 - HA THR 118 3.85 +/- 1.54 48.272% * 76.3315% (0.89 2.02 7.61) = 77.801% kept T HB3 LYS+ 121 - HA THR 118 3.01 +/- 0.63 51.669% * 20.3475% (0.22 2.14 7.61) = 22.199% kept QD LYS+ 66 - HA THR 118 11.63 +/- 0.69 0.012% * 0.5539% (0.65 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 10.99 +/- 0.50 0.018% * 0.1902% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 10.54 +/- 0.35 0.020% * 0.1336% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 16.51 +/- 0.56 0.001% * 0.7627% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 13.31 +/- 0.59 0.005% * 0.1698% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 18.55 +/- 0.45 0.001% * 0.6371% (0.75 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 21.29 +/- 0.36 0.000% * 0.7560% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 18.69 +/- 0.41 0.001% * 0.1177% (0.14 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.669, support = 0.0195, residual support = 34.9: T HB ILE 119 - HA THR 118 5.67 +/- 0.06 97.538% * 11.7350% (0.69 0.02 35.75) = 97.622% kept HB VAL 108 - HA THR 118 11.74 +/- 0.38 1.268% * 14.5256% (0.85 0.02 0.02) = 1.570% HB2 PRO 93 - HA THR 118 14.22 +/- 0.43 0.401% * 14.5256% (0.85 0.02 0.02) = 0.497% HG2 PRO 58 - HA THR 118 14.11 +/- 0.24 0.415% * 2.6892% (0.16 0.02 0.02) = 0.095% HB3 GLU- 100 - HA THR 118 19.19 +/- 0.52 0.066% * 10.5478% (0.62 0.02 0.02) = 0.059% HB2 ARG+ 54 - HA THR 118 20.93 +/- 0.23 0.039% * 15.0514% (0.88 0.02 0.02) = 0.050% HB2 GLN 30 - HA THR 118 20.51 +/- 0.40 0.044% * 11.7350% (0.69 0.02 0.02) = 0.044% HG3 PRO 52 - HA THR 118 18.37 +/- 0.39 0.085% * 2.6892% (0.16 0.02 0.02) = 0.020% HG3 GLN 30 - HA THR 118 21.50 +/- 0.39 0.033% * 6.8843% (0.40 0.02 0.02) = 0.019% HB3 PRO 68 - HA THR 118 18.07 +/- 0.61 0.096% * 2.3693% (0.14 0.02 0.02) = 0.019% HB2 GLU- 14 - HA THR 118 25.24 +/- 1.08 0.013% * 3.4187% (0.20 0.02 0.02) = 0.004% HG2 MET 11 - HA THR 118 31.43 +/- 2.62 0.004% * 3.8289% (0.22 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.394, support = 0.0196, residual support = 35.0: T HG12 ILE 119 - HA THR 118 5.90 +/- 0.07 99.001% * 7.5582% (0.40 0.02 35.75) = 98.023% kept HB2 ASP- 44 - HA THR 118 15.04 +/- 0.58 0.370% * 15.9474% (0.85 0.02 0.02) = 0.774% HB3 PHE 72 - HA THR 118 15.01 +/- 0.43 0.372% * 14.6235% (0.78 0.02 0.02) = 0.712% QG GLU- 15 - HA THR 118 18.61 +/- 1.11 0.109% * 16.7092% (0.89 0.02 0.02) = 0.239% QG GLN 90 - HA THR 118 18.92 +/- 0.96 0.096% * 13.4992% (0.72 0.02 0.02) = 0.170% QG GLU- 14 - HA THR 118 22.82 +/- 0.88 0.031% * 15.5623% (0.83 0.02 0.02) = 0.063% QB MET 11 - HA THR 118 28.41 +/- 1.97 0.009% * 13.4992% (0.72 0.02 0.02) = 0.016% HB2 GLU- 29 - HA THR 118 26.53 +/- 0.66 0.012% * 2.6012% (0.14 0.02 0.02) = 0.004% Distance limit 4.22 A violated in 20 structures by 1.67 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.31, residual support = 37.0: O T HB THR 118 - HA THR 118 3.06 +/- 0.00 99.931% * 98.8608% (0.72 3.31 36.96) = 100.000% kept HA PHE 60 - HA THR 118 10.54 +/- 0.39 0.062% * 0.1308% (0.16 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 16.82 +/- 0.52 0.004% * 0.3072% (0.37 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 18.86 +/- 0.61 0.002% * 0.2077% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 21.79 +/- 0.77 0.001% * 0.3072% (0.37 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 23.79 +/- 1.32 0.000% * 0.1863% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 0.0199, residual support = 6.08: QD PHE 59 - HA THR 118 7.38 +/- 0.18 99.614% * 25.6201% (0.85 0.02 6.11) = 99.630% kept HH2 TRP 49 - HA THR 118 21.54 +/- 0.53 0.165% * 22.6222% (0.75 0.02 0.02) = 0.145% HE21 GLN 30 - HA THR 118 22.79 +/- 1.70 0.130% * 26.1376% (0.87 0.02 0.02) = 0.133% HD1 TRP 27 - HA THR 118 23.75 +/- 0.48 0.091% * 25.6201% (0.85 0.02 0.02) = 0.091% Distance limit 3.81 A violated in 20 structures by 3.57 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.84 +/- 0.17 99.789% * 43.4534% (0.47 0.02 0.02) = 99.847% kept HZ2 TRP 49 - HA THR 118 20.72 +/- 0.52 0.133% * 40.2018% (0.44 0.02 0.02) = 0.123% HE21 GLN 17 - HA THR 118 22.64 +/- 0.89 0.078% * 16.3448% (0.18 0.02 0.02) = 0.029% Distance limit 4.24 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.98, residual support = 35.8: O HN ILE 119 - HA THR 118 3.57 +/- 0.02 99.991% * 98.7911% (0.51 5.98 35.75) = 100.000% kept HN CYS 21 - HA THR 118 22.14 +/- 0.42 0.002% * 0.5635% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 18.82 +/- 0.50 0.005% * 0.1992% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 23.69 +/- 0.43 0.001% * 0.3306% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 22.99 +/- 0.53 0.001% * 0.1156% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.69, residual support = 37.0: O HN THR 118 - HA THR 118 2.86 +/- 0.01 99.415% * 98.1423% (0.51 3.69 36.96) = 99.998% kept HN GLN 116 - HA THR 118 6.79 +/- 0.07 0.563% * 0.2900% (0.28 0.02 0.02) = 0.002% HN PHE 60 - HA THR 118 11.76 +/- 0.38 0.021% * 0.7525% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 22.94 +/- 0.56 0.000% * 0.8152% (0.78 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3295 (3.70, 3.88, 68.07 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 3.7, residual support = 36.7: O T HA THR 118 - HB THR 118 3.06 +/- 0.00 89.946% * 30.4544% (0.38 3.31 36.96) = 80.022% kept HA ILE 119 - HB THR 118 4.42 +/- 0.06 9.984% * 68.4988% (0.53 5.30 35.75) = 19.978% kept HD3 PRO 58 - HB THR 118 11.14 +/- 0.27 0.039% * 0.2390% (0.49 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 11.83 +/- 0.33 0.027% * 0.0758% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 19.26 +/- 0.34 0.001% * 0.3753% (0.76 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 18.45 +/- 0.37 0.002% * 0.1365% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 22.51 +/- 0.31 0.001% * 0.2201% (0.45 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.528, support = 2.61, residual support = 8.38: QG1 VAL 107 - QG2 THR 118 2.78 +/- 0.18 93.386% * 23.4347% (0.51 2.00 2.19) = 81.554% kept HG13 ILE 119 - QG2 THR 118 4.47 +/- 0.51 6.565% * 75.4018% (0.62 5.30 35.75) = 18.446% kept HD3 LYS+ 112 - QG2 THR 118 10.54 +/- 0.93 0.040% * 0.3995% (0.87 0.02 0.02) = 0.001% HB3 LEU 31 - QG2 THR 118 15.93 +/- 0.44 0.003% * 0.3006% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 17.31 +/- 0.82 0.002% * 0.3712% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 14.33 +/- 0.30 0.005% * 0.0922% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3297 (1.88, 0.24, 20.84 ppm): 13 chemical-shift based assignments, quality = 0.249, support = 1.5, residual support = 5.77: T HB3 ASP- 105 - QG2 THR 118 3.16 +/- 0.29 97.900% * 74.7365% (0.25 1.50 5.77) = 99.941% kept QB LYS+ 106 - QG2 THR 118 6.34 +/- 0.13 1.674% * 2.0291% (0.51 0.02 2.18) = 0.046% HB ILE 56 - QG2 THR 118 9.61 +/- 0.24 0.146% * 3.3903% (0.85 0.02 0.02) = 0.007% HB3 PRO 58 - QG2 THR 118 10.94 +/- 0.27 0.068% * 2.4619% (0.62 0.02 0.02) = 0.002% HB ILE 103 - QG2 THR 118 9.63 +/- 0.31 0.131% * 0.7979% (0.20 0.02 0.02) = 0.001% HB2 MET 92 - QG2 THR 118 13.65 +/- 0.36 0.018% * 3.1089% (0.78 0.02 0.02) = 0.001% HB3 GLN 30 - QG2 THR 118 15.27 +/- 0.36 0.009% * 3.4588% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 16.20 +/- 0.59 0.006% * 3.5760% (0.89 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 12.93 +/- 0.59 0.024% * 0.7093% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 14.93 +/- 0.55 0.010% * 1.6068% (0.40 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.67 +/- 0.45 0.007% * 1.3451% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 18.15 +/- 0.32 0.003% * 1.8856% (0.47 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 16.94 +/- 0.29 0.005% * 0.8937% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.543, support = 1.96, residual support = 9.33: T HB2 ASP- 105 - QG2 THR 118 2.68 +/- 0.14 97.592% * 14.6807% (0.51 1.50 5.77) = 88.137% kept HG12 ILE 119 - QG2 THR 118 5.04 +/- 0.21 2.303% * 83.7151% (0.80 5.40 35.75) = 11.862% kept HB3 PHE 72 - QG2 THR 118 9.97 +/- 0.37 0.040% * 0.1683% (0.44 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 THR 118 9.99 +/- 0.50 0.039% * 0.1298% (0.34 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.41 +/- 0.70 0.007% * 0.3192% (0.83 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 14.62 +/- 0.72 0.004% * 0.1957% (0.51 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 13.68 +/- 0.94 0.006% * 0.0961% (0.25 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 14.15 +/- 0.37 0.005% * 0.0961% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.00 +/- 0.75 0.002% * 0.1421% (0.37 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.66 +/- 0.54 0.001% * 0.3389% (0.88 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 17.51 +/- 0.45 0.001% * 0.1179% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.357, support = 3.75, residual support = 36.8: O T HA THR 118 - QG2 THR 118 2.51 +/- 0.02 91.348% * 34.4042% (0.34 3.57 36.96) = 84.978% kept T HA ILE 119 - QG2 THR 118 3.73 +/- 0.04 8.613% * 64.4999% (0.47 4.77 35.75) = 15.021% kept HD3 PRO 58 - QG2 THR 118 10.40 +/- 0.26 0.018% * 0.2503% (0.44 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 10.69 +/- 0.28 0.016% * 0.0793% (0.14 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 15.32 +/- 0.31 0.002% * 0.3929% (0.69 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 14.67 +/- 0.34 0.002% * 0.1429% (0.25 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 19.50 +/- 0.29 0.000% * 0.2305% (0.40 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.81, residual support = 37.0: O T HB THR 118 - QG2 THR 118 2.16 +/- 0.01 99.865% * 99.0093% (0.72 3.81 36.96) = 100.000% kept HA PHE 60 - QG2 THR 118 6.61 +/- 0.39 0.130% * 0.1138% (0.16 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 12.42 +/- 0.41 0.003% * 0.2671% (0.37 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.85 +/- 0.50 0.001% * 0.1807% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.29 +/- 0.62 0.001% * 0.2671% (0.37 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 18.01 +/- 1.05 0.000% * 0.1620% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 0.986, residual support = 2.3: HD2 HIS 122 - QG2 THR 118 2.99 +/- 0.07 99.788% * 96.5075% (0.90 0.99 2.30) = 99.997% kept HE22 GLN 116 - QG2 THR 118 9.15 +/- 0.70 0.138% * 1.9531% (0.89 0.02 0.02) = 0.003% QD PHE 45 - QG2 THR 118 10.04 +/- 0.25 0.071% * 0.7347% (0.34 0.02 0.02) = 0.001% HE22 GLN 17 - QG2 THR 118 17.67 +/- 0.75 0.002% * 0.8047% (0.37 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.02, residual support = 6.09: QD PHE 59 - QG2 THR 118 5.10 +/- 0.19 99.753% * 25.6201% (0.85 0.02 6.11) = 99.760% kept HE21 GLN 30 - QG2 THR 118 16.52 +/- 1.41 0.102% * 26.1376% (0.87 0.02 0.02) = 0.104% HH2 TRP 49 - QG2 THR 118 16.76 +/- 0.40 0.081% * 22.6222% (0.75 0.02 0.02) = 0.072% HD1 TRP 27 - QG2 THR 118 17.47 +/- 0.39 0.064% * 25.6201% (0.85 0.02 0.02) = 0.064% Distance limit 3.79 A violated in 20 structures by 1.31 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.77, residual support = 35.8: T QG2 THR 118 - HA ILE 119 3.73 +/- 0.04 100.000% *100.0000% (0.57 4.77 35.75) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.452, support = 0.0191, residual support = 36.1: QB ALA 120 - HA ILE 119 5.00 +/- 0.01 72.039% * 9.2332% (0.45 0.02 48.85) = 71.013% kept HD2 LYS+ 121 - HA ILE 119 6.84 +/- 0.28 11.344% * 12.4912% (0.61 0.02 1.24) = 15.129% kept HG LEU 115 - HA ILE 119 7.09 +/- 0.37 9.457% * 9.2332% (0.45 0.02 13.31) = 9.323% kept QD LYS+ 66 - HA ILE 119 7.73 +/- 0.69 6.555% * 5.1353% (0.25 0.02 0.02) = 3.594% HG2 LYS+ 65 - HA ILE 119 12.41 +/- 0.71 0.328% * 14.1465% (0.69 0.02 0.02) = 0.496% HB3 LEU 40 - HA ILE 119 13.24 +/- 0.59 0.219% * 14.1465% (0.69 0.02 0.02) = 0.331% HB2 LYS+ 74 - HA ILE 119 17.31 +/- 0.39 0.042% * 19.8751% (0.97 0.02 0.02) = 0.090% QG2 THR 26 - HA ILE 119 20.68 +/- 0.39 0.015% * 15.7389% (0.76 0.02 0.02) = 0.024% Distance limit 4.25 A violated in 20 structures by 0.54 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 20.4: QD PHE 59 - HA ILE 119 4.42 +/- 0.17 99.982% * 25.6201% (0.95 0.02 20.45) = 99.983% kept HE21 GLN 30 - HA ILE 119 21.90 +/- 1.68 0.008% * 26.1376% (0.97 0.02 0.02) = 0.008% HH2 TRP 49 - HA ILE 119 22.12 +/- 0.39 0.007% * 22.6222% (0.84 0.02 0.02) = 0.006% HD1 TRP 27 - HA ILE 119 24.61 +/- 0.48 0.004% * 25.6201% (0.95 0.02 0.02) = 0.004% Distance limit 3.58 A violated in 20 structures by 0.84 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.34, residual support = 256.0: O HN ILE 119 - HA ILE 119 2.75 +/- 0.02 99.999% * 99.3992% (0.98 8.34 256.04) = 100.000% kept HN ILE 89 - HA ILE 119 21.20 +/- 0.41 0.000% * 0.2030% (0.84 0.02 0.02) = 0.000% HN CYS 21 - HA ILE 119 21.28 +/- 0.40 0.000% * 0.2030% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 23.11 +/- 0.54 0.000% * 0.1572% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 23.70 +/- 0.44 0.000% * 0.0375% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3307 (7.45, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.279, support = 4.57, residual support = 40.8: O HN ALA 120 - HA ILE 119 3.63 +/- 0.01 87.851% * 39.6240% (0.18 5.15 48.85) = 83.399% kept HN LEU 123 - HA ILE 119 5.12 +/- 0.30 11.812% * 58.6356% (0.80 1.67 0.27) = 16.594% kept HN ALA 124 - HA ILE 119 9.20 +/- 0.23 0.333% * 0.8615% (0.98 0.02 0.02) = 0.007% HE21 GLN 17 - HA ILE 119 19.44 +/- 1.12 0.004% * 0.8789% (1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3308 (4.02, 2.03, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 2.36, residual support = 14.8: HA GLN 116 - HB ILE 119 2.88 +/- 0.31 99.992% * 96.3321% (0.84 2.36 14.84) = 100.000% kept HA VAL 70 - HB ILE 119 17.02 +/- 0.48 0.003% * 0.8153% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 17.71 +/- 0.45 0.002% * 0.4445% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 17.13 +/- 0.61 0.003% * 0.2607% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 25.20 +/- 0.82 0.000% * 0.5465% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 27.41 +/- 0.50 0.000% * 0.6135% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 29.42 +/- 0.41 0.000% * 0.4783% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 25.65 +/- 0.42 0.000% * 0.1304% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 31.20 +/- 0.55 0.000% * 0.3788% (0.39 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 5.12, residual support = 48.8: HN ALA 120 - HB ILE 119 2.56 +/- 0.10 97.260% * 98.5769% (0.53 5.12 48.85) = 99.995% kept HE21 GLN 116 - HB ILE 119 5.64 +/- 1.22 2.188% * 0.1582% (0.22 0.02 14.84) = 0.004% HN LEU 123 - HB ILE 119 6.23 +/- 0.36 0.508% * 0.1958% (0.27 0.02 0.27) = 0.001% HN ALA 124 - HB ILE 119 9.92 +/- 0.35 0.029% * 0.5079% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 11.32 +/- 0.28 0.014% * 0.1255% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 21.62 +/- 1.33 0.000% * 0.4357% (0.60 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 7.52, residual support = 256.0: O HN ILE 119 - HB ILE 119 2.42 +/- 0.13 100.000% * 99.3340% (0.85 7.52 256.04) = 100.000% kept HN ILE 89 - HB ILE 119 22.60 +/- 0.45 0.000% * 0.2251% (0.72 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 119 23.42 +/- 0.45 0.000% * 0.2251% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 26.08 +/- 0.53 0.000% * 0.1743% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 26.58 +/- 0.43 0.000% * 0.0416% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 3.84, residual support = 48.8: HA ALA 120 - QG2 ILE 119 3.39 +/- 0.18 97.865% * 94.9000% (0.57 3.84 48.85) = 99.995% kept HA LYS+ 121 - QG2 ILE 119 6.53 +/- 0.12 1.957% * 0.1726% (0.20 0.02 1.24) = 0.004% HA LYS+ 65 - QG2 ILE 119 10.38 +/- 0.44 0.128% * 0.8250% (0.95 0.02 0.02) = 0.001% HA2 GLY 16 - QG2 ILE 119 13.94 +/- 0.54 0.022% * 0.7822% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 18.00 +/- 0.45 0.005% * 0.6665% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 15.24 +/- 0.29 0.012% * 0.2175% (0.25 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 21.93 +/- 0.30 0.001% * 0.7822% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 21.61 +/- 0.40 0.002% * 0.4589% (0.53 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 20.76 +/- 0.18 0.002% * 0.2975% (0.34 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 23.32 +/- 0.42 0.001% * 0.4938% (0.57 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 18.97 +/- 0.13 0.003% * 0.1346% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 21.69 +/- 0.24 0.001% * 0.2692% (0.31 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 5.77, residual support = 48.8: HN ALA 120 - QG2 ILE 119 3.26 +/- 0.25 77.963% * 98.7340% (0.61 5.77 48.85) = 99.950% kept HN LEU 123 - QG2 ILE 119 4.45 +/- 0.39 14.331% * 0.1742% (0.31 0.02 0.27) = 0.032% HE21 GLN 116 - QG2 ILE 119 5.50 +/- 1.05 6.774% * 0.1407% (0.25 0.02 14.84) = 0.012% HN ALA 124 - QG2 ILE 119 7.08 +/- 0.28 0.782% * 0.4519% (0.80 0.02 0.02) = 0.005% HN ALA 57 - QG2 ILE 119 9.38 +/- 0.13 0.144% * 0.1117% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 16.71 +/- 1.15 0.005% * 0.3876% (0.69 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.85, residual support = 256.0: HN ILE 119 - QG2 ILE 119 3.69 +/- 0.05 99.988% * 99.2726% (0.80 7.85 256.04) = 100.000% kept HN ILE 89 - QG2 ILE 119 19.85 +/- 0.31 0.004% * 0.3047% (0.97 0.02 0.02) = 0.000% HN SER 37 - QG2 ILE 119 21.24 +/- 0.53 0.003% * 0.3150% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 19.28 +/- 0.33 0.005% * 0.1077% (0.34 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3314 (0.60, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 2.25, residual support = 13.3: QD2 LEU 115 - HG12 ILE 119 1.84 +/- 0.08 99.722% * 96.2454% (0.90 2.25 13.31) = 99.998% kept QD1 LEU 63 - HG12 ILE 119 5.42 +/- 0.56 0.276% * 0.5401% (0.57 0.02 0.02) = 0.002% QD1 LEU 104 - HG12 ILE 119 12.40 +/- 0.70 0.001% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 16.71 +/- 0.82 0.000% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 14.82 +/- 0.38 0.000% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 20.72 +/- 0.73 0.000% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 21.64 +/- 1.04 0.000% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 2.25, residual support = 13.3: QD2 LEU 115 - HG13 ILE 119 2.38 +/- 0.34 96.194% * 96.2454% (0.90 2.25 13.31) = 99.978% kept QD1 LEU 63 - HG13 ILE 119 4.41 +/- 0.35 3.790% * 0.5401% (0.57 0.02 0.02) = 0.022% QD1 LEU 104 - HG13 ILE 119 11.57 +/- 0.54 0.011% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG13 ILE 119 15.70 +/- 0.80 0.002% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 14.58 +/- 0.35 0.002% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 20.00 +/- 0.54 0.000% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 21.00 +/- 0.86 0.000% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3316 (0.17, 1.12, 30.83 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: QG2 VAL 70 - HG13 ILE 119 10.76 +/- 0.47 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.97 A violated in 20 structures by 6.79 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.95, residual support = 20.5: QD PHE 59 - HG13 ILE 119 2.42 +/- 0.15 99.999% * 98.0692% (0.95 2.95 20.45) = 100.000% kept HH2 TRP 49 - HG13 ILE 119 20.19 +/- 0.44 0.000% * 0.5872% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - HG13 ILE 119 22.08 +/- 1.71 0.000% * 0.6785% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 24.58 +/- 0.45 0.000% * 0.6650% (0.95 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.29, residual support = 256.0: HN ILE 119 - HG13 ILE 119 2.76 +/- 0.55 99.998% * 99.2171% (0.80 7.29 256.04) = 100.000% kept HN ILE 89 - HG13 ILE 119 20.72 +/- 0.50 0.001% * 0.3279% (0.97 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 24.32 +/- 0.55 0.000% * 0.3391% (1.00 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 20.67 +/- 0.38 0.001% * 0.1159% (0.34 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.96, residual support = 20.5: QD PHE 59 - HG12 ILE 119 3.07 +/- 0.35 99.997% * 98.6965% (0.84 2.96 20.45) = 100.000% kept HH2 TRP 49 - HG12 ILE 119 19.76 +/- 0.40 0.002% * 0.2467% (0.31 0.02 0.02) = 0.000% HE21 GLN 30 - HG12 ILE 119 23.42 +/- 1.74 0.001% * 0.3891% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 25.54 +/- 0.64 0.000% * 0.6677% (0.84 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.27, residual support = 256.0: HN ILE 119 - HG12 ILE 119 2.43 +/- 0.15 99.999% * 99.2148% (0.80 7.27 256.04) = 100.000% kept HN ILE 89 - HG12 ILE 119 21.01 +/- 0.46 0.000% * 0.3289% (0.97 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 25.70 +/- 0.61 0.000% * 0.3401% (1.00 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 21.72 +/- 0.63 0.000% * 0.1163% (0.34 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 9.81 +/- 0.72 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 3.38 A violated in 20 structures by 6.43 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 4.9, residual support = 13.3: QD2 LEU 115 - QD1 ILE 119 1.87 +/- 0.19 96.274% * 97.1009% (0.40 4.90 13.31) = 99.994% kept T QD1 LEU 63 - QD1 ILE 119 4.48 +/- 0.63 3.718% * 0.1487% (0.15 0.02 0.02) = 0.006% T QD1 LEU 104 - QD1 ILE 119 10.82 +/- 0.93 0.005% * 0.6621% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 12.95 +/- 0.51 0.001% * 0.5457% (0.55 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 18.34 +/- 1.09 0.000% * 0.9617% (0.96 0.02 0.02) = 0.000% T QD1 LEU 73 - QD1 ILE 119 13.89 +/- 0.89 0.001% * 0.1487% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 17.31 +/- 0.79 0.000% * 0.4321% (0.43 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 4.0, residual support = 14.8: T HA GLN 116 - QD1 ILE 119 3.18 +/- 0.28 99.911% * 97.3506% (0.51 4.00 14.84) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 12.64 +/- 0.59 0.031% * 0.7408% (0.77 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 13.52 +/- 0.77 0.024% * 0.4868% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 12.89 +/- 0.56 0.029% * 0.1252% (0.13 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 20.49 +/- 1.05 0.002% * 0.9231% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 22.09 +/- 0.82 0.001% * 0.2307% (0.24 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 23.45 +/- 0.78 0.001% * 0.1428% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 2 structures by 0.01 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.888, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 8.14 +/- 0.70 68.746% * 81.6578% (0.96 0.02 0.02) = 90.734% kept T QD PHE 72 - QD1 ILE 119 9.27 +/- 0.52 31.254% * 18.3422% (0.21 0.02 0.02) = 9.266% kept Distance limit 3.63 A violated in 20 structures by 4.00 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.511, support = 0.0198, residual support = 0.0198: QD PHE 95 - QD1 ILE 119 6.85 +/- 0.58 65.261% * 23.3518% (0.47 0.02 0.02) = 59.913% kept QE PHE 72 - QD1 ILE 119 7.63 +/- 0.55 34.259% * 29.0981% (0.59 0.02 0.02) = 39.191% kept HN ALA 47 - QD1 ILE 119 15.65 +/- 0.31 0.479% * 47.5501% (0.96 0.02 0.02) = 0.896% Distance limit 3.69 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.615, support = 0.02, residual support = 15.1: HN HIS 122 - QD1 ILE 119 5.88 +/- 0.54 30.384% * 41.0656% (0.87 0.02 10.49) = 53.415% kept HN PHE 59 - QD1 ILE 119 5.09 +/- 0.36 69.586% * 15.6192% (0.33 0.02 20.45) = 46.530% kept HH2 TRP 87 - QD1 ILE 119 18.23 +/- 0.86 0.030% * 43.3152% (0.91 0.02 0.02) = 0.056% Distance limit 3.85 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.94, residual support = 256.0: HN ILE 119 - QD1 ILE 119 3.68 +/- 0.39 99.979% * 99.2782% (0.95 6.94 256.04) = 100.000% kept HN CYS 21 - QD1 ILE 119 17.73 +/- 0.61 0.008% * 0.2439% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 18.40 +/- 0.69 0.007% * 0.2439% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 21.33 +/- 0.90 0.003% * 0.1889% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 21.32 +/- 0.80 0.003% * 0.0451% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.33, residual support = 27.3: T QD1 LEU 123 - HA ALA 120 2.34 +/- 0.39 99.961% * 97.0625% (0.45 5.33 27.33) = 100.000% kept HB3 LEU 63 - HA ALA 120 10.93 +/- 1.07 0.018% * 0.7959% (0.98 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 11.57 +/- 0.48 0.010% * 0.5578% (0.69 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 15.22 +/- 0.34 0.002% * 0.6502% (0.80 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 12.23 +/- 0.64 0.007% * 0.1422% (0.18 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 16.47 +/- 0.37 0.001% * 0.4272% (0.53 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 18.79 +/- 0.72 0.001% * 0.3641% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.669, support = 4.08, residual support = 24.2: HN LEU 123 - HA ALA 120 2.93 +/- 0.15 40.997% * 83.4788% (0.80 4.21 27.33) = 78.994% kept O HN ALA 120 - HA ALA 120 2.76 +/- 0.03 58.547% * 15.5408% (0.18 3.58 12.24) = 21.001% kept HN ALA 124 - HA ALA 120 6.21 +/- 0.15 0.456% * 0.4853% (0.98 0.02 0.02) = 0.005% HE21 GLN 17 - HA ALA 120 23.23 +/- 1.16 0.000% * 0.4951% (1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.32, residual support = 315.9: O HN LYS+ 121 - HA LYS+ 121 2.78 +/- 0.01 99.996% * 99.2762% (0.45 6.32 315.92) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 25.46 +/- 0.47 0.000% * 0.6625% (0.95 0.02 0.02) = 0.000% HN LYS+ 121 - HA LYS+ 65 15.38 +/- 0.45 0.004% * 0.0197% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 24.66 +/- 0.33 0.000% * 0.0416% (0.06 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.69, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.877, support = 2.42, residual support = 6.97: HA THR 118 - HB2 LYS+ 121 2.83 +/- 0.78 92.839% * 40.3009% (0.87 2.35 7.61) = 89.910% kept HA ILE 119 - HB2 LYS+ 121 4.94 +/- 0.10 7.154% * 58.6968% (0.97 3.07 1.24) = 10.090% kept HA2 GLY 109 - HB2 LYS+ 121 16.51 +/- 0.56 0.004% * 0.2242% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 21.08 +/- 0.54 0.001% * 0.3026% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 21.96 +/- 0.60 0.001% * 0.1101% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 27.35 +/- 0.41 0.000% * 0.3655% (0.92 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.731, support = 2.21, residual support = 7.07: T HA THR 118 - HB3 LYS+ 121 3.01 +/- 0.63 94.271% * 39.1443% (0.72 2.14 7.61) = 91.517% kept HA ILE 119 - HB3 LYS+ 121 5.12 +/- 0.16 5.721% * 59.7878% (0.81 2.94 1.24) = 8.483% kept HA2 GLY 109 - HB3 LYS+ 121 16.61 +/- 0.46 0.005% * 0.2388% (0.47 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 21.02 +/- 0.44 0.001% * 0.3224% (0.64 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.92 +/- 0.48 0.001% * 0.1173% (0.23 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 27.45 +/- 0.34 0.000% * 0.3894% (0.77 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.36, residual support = 315.9: O HN LYS+ 121 - HB3 LYS+ 121 2.63 +/- 0.52 100.000% * 99.8687% (0.75 6.36 315.92) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 23.01 +/- 0.54 0.000% * 0.1313% (0.31 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.5, residual support = 48.5: HN HIS 122 - HB3 LYS+ 121 3.49 +/- 0.21 99.964% * 99.5603% (0.75 6.50 48.49) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 13.67 +/- 0.26 0.029% * 0.1165% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 17.35 +/- 0.79 0.007% * 0.3232% (0.79 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.3, residual support = 48.5: HN HIS 122 - HB2 LYS+ 121 3.39 +/- 0.37 99.488% * 99.2270% (0.41 7.30 48.49) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 8.45 +/- 0.26 0.506% * 0.2256% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 17.50 +/- 0.80 0.006% * 0.3219% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 23.80 +/- 0.75 0.001% * 0.2256% (0.34 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.76, residual support = 315.9: O HN LYS+ 121 - HB2 LYS+ 121 2.45 +/- 0.48 100.000% * 99.7226% (0.92 6.76 315.92) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 22.92 +/- 0.50 0.000% * 0.2774% (0.87 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3340 (0.94, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 0.83, residual support = 3.74: QD2 LEU 67 - HB2 HIS 122 3.36 +/- 1.31 87.715% * 20.7779% (0.41 0.51 0.54) = 67.881% kept QG2 ILE 119 - HB2 HIS 122 5.13 +/- 0.44 11.097% * 77.6704% (0.53 1.50 10.49) = 32.101% kept QD1 LEU 40 - HB2 HIS 122 6.67 +/- 0.51 1.152% * 0.3895% (0.20 0.02 0.02) = 0.017% QD2 LEU 71 - HB2 HIS 122 12.68 +/- 0.50 0.026% * 0.4908% (0.25 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 HIS 122 14.78 +/- 0.48 0.011% * 0.6714% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.426, support = 0.0198, residual support = 0.0198: QD1 LEU 104 - HB2 HIS 122 8.32 +/- 0.71 16.953% * 20.0916% (0.69 0.02 0.02) = 41.001% kept QD1 LEU 63 - HB2 HIS 122 6.44 +/- 0.57 67.384% * 4.5130% (0.15 0.02 0.02) = 36.606% kept QD2 LEU 115 - HB2 HIS 122 8.35 +/- 0.32 14.828% * 12.0248% (0.41 0.02 0.02) = 21.463% kept QG2 ILE 89 - HB2 HIS 122 17.24 +/- 0.33 0.185% * 16.5597% (0.57 0.02 0.02) = 0.369% QD1 LEU 73 - HB2 HIS 122 14.66 +/- 0.78 0.539% * 4.5130% (0.15 0.02 0.02) = 0.293% QG1 VAL 83 - HB2 HIS 122 21.72 +/- 0.77 0.049% * 29.1845% (1.00 0.02 0.02) = 0.172% QD2 LEU 80 - HB2 HIS 122 20.85 +/- 0.61 0.061% * 13.1134% (0.45 0.02 0.02) = 0.096% Distance limit 4.48 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 66.8: O HD2 HIS 122 - HB2 HIS 122 3.95 +/- 0.02 99.837% * 98.9521% (1.00 3.37 66.85) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 12.38 +/- 1.40 0.139% * 0.5860% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 17.16 +/- 0.28 0.015% * 0.2204% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.95 +/- 0.76 0.008% * 0.2415% (0.41 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.14, residual support = 66.8: O HN HIS 122 - HB2 HIS 122 3.61 +/- 0.03 99.268% * 98.9066% (0.41 5.14 66.85) = 99.998% kept QD PHE 59 - HB2 HIS 122 8.25 +/- 0.35 0.727% * 0.3191% (0.34 0.02 0.02) = 0.002% HH2 TRP 87 - HB2 HIS 122 19.52 +/- 0.64 0.004% * 0.4553% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 24.42 +/- 0.54 0.001% * 0.3191% (0.34 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 66.8: O HD2 HIS 122 - HB3 HIS 122 2.88 +/- 0.04 99.945% * 99.0513% (1.00 3.73 66.85) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 10.92 +/- 1.54 0.052% * 0.5305% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 16.93 +/- 0.59 0.003% * 0.1996% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.73 +/- 0.89 0.001% * 0.2186% (0.41 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.83, residual support = 66.8: O HN HIS 122 - HB3 HIS 122 2.54 +/- 0.08 99.988% * 99.5104% (0.90 5.83 66.85) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.61 +/- 0.45 0.011% * 0.1297% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 19.79 +/- 1.04 0.001% * 0.3598% (0.95 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.503, support = 1.2, residual support = 8.5: QG2 ILE 119 - HB3 HIS 122 3.91 +/- 0.81 63.414% * 68.0954% (0.53 1.31 10.49) = 79.982% kept QD2 LEU 67 - HB3 HIS 122 4.49 +/- 1.45 35.594% * 30.3525% (0.41 0.75 0.54) = 20.011% kept T QD1 LEU 40 - HB3 HIS 122 7.39 +/- 0.91 0.957% * 0.3896% (0.20 0.02 0.02) = 0.007% QD2 LEU 71 - HB3 HIS 122 13.59 +/- 0.72 0.022% * 0.4909% (0.25 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 HIS 122 14.74 +/- 0.87 0.013% * 0.6716% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.16, residual support = 27.3: HA ALA 120 - HG LEU 123 2.38 +/- 0.78 99.437% * 96.2254% (0.68 3.16 27.33) = 99.998% kept HA LYS+ 121 - HG LEU 123 6.61 +/- 0.43 0.488% * 0.4220% (0.47 0.02 2.34) = 0.002% QB SER 117 - HG LEU 123 9.30 +/- 0.67 0.059% * 0.2095% (0.23 0.02 0.02) = 0.000% HA LYS+ 65 - HG LEU 123 14.81 +/- 0.89 0.011% * 0.5131% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 18.60 +/- 1.02 0.003% * 0.5509% (0.62 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 21.71 +/- 0.43 0.001% * 0.4695% (0.52 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 28.68 +/- 0.37 0.000% * 0.5329% (0.60 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 29.00 +/- 0.44 0.000% * 0.5509% (0.62 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 27.21 +/- 0.38 0.000% * 0.3726% (0.42 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 25.89 +/- 0.67 0.000% * 0.1532% (0.17 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.52, residual support = 194.0: HN LEU 123 - HG LEU 123 3.50 +/- 0.11 99.998% * 99.5304% (0.36 5.52 193.99) = 100.000% kept HE21 GLN 17 - HG LEU 123 22.74 +/- 1.53 0.002% * 0.1357% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 26.77 +/- 0.50 0.001% * 0.3339% (0.33 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.3: HA ALA 120 - HB3 LEU 123 3.60 +/- 0.50 96.415% * 96.2254% (0.99 3.16 27.33) = 99.984% kept HA LYS+ 121 - HB3 LEU 123 6.38 +/- 0.38 3.384% * 0.4220% (0.69 0.02 2.34) = 0.015% QB SER 117 - HB3 LEU 123 10.46 +/- 0.48 0.177% * 0.2095% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 15.90 +/- 0.67 0.015% * 0.5131% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 19.34 +/- 0.71 0.005% * 0.5509% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 23.28 +/- 0.68 0.002% * 0.4695% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 30.11 +/- 0.66 0.000% * 0.5509% (0.90 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 30.40 +/- 0.56 0.000% * 0.5329% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 29.45 +/- 0.52 0.000% * 0.3726% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 28.03 +/- 0.82 0.000% * 0.1532% (0.25 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.767, support = 4.94, residual support = 101.6: HN ALA 124 - HB3 LEU 123 3.04 +/- 0.35 69.796% * 31.5123% (0.57 4.40 14.87) = 51.596% kept O HN LEU 123 - HB3 LEU 123 3.44 +/- 0.31 30.204% * 68.3141% (0.98 5.51 193.99) = 48.404% kept HE21 GLN 17 - HB3 LEU 123 23.84 +/- 1.18 0.000% * 0.1736% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.3: HA ALA 120 - HB2 LEU 123 2.30 +/- 0.32 98.809% * 96.2254% (0.99 3.16 27.33) = 99.995% kept T HA LYS+ 121 - HB2 LEU 123 4.97 +/- 0.22 1.160% * 0.4220% (0.69 0.02 2.34) = 0.005% QB SER 117 - HB2 LEU 123 9.17 +/- 0.28 0.029% * 0.2095% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LEU 123 15.72 +/- 0.57 0.001% * 0.5131% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 19.21 +/- 0.65 0.000% * 0.5509% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 21.87 +/- 0.52 0.000% * 0.4695% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 28.83 +/- 0.53 0.000% * 0.5509% (0.90 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 29.37 +/- 0.40 0.000% * 0.5329% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 28.40 +/- 0.38 0.000% * 0.3726% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 26.85 +/- 0.81 0.000% * 0.1532% (0.25 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 3352 (7.46, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.84, residual support = 194.0: O HN LEU 123 - HB2 LEU 123 2.31 +/- 0.24 95.787% * 99.5641% (0.98 5.84 193.99) = 99.991% kept HN ALA 124 - HB2 LEU 123 4.12 +/- 0.12 4.213% * 0.1970% (0.57 0.02 14.87) = 0.009% HE21 GLN 17 - HB2 LEU 123 23.56 +/- 1.10 0.000% * 0.2390% (0.69 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.33, residual support = 27.3: T HA ALA 120 - QD1 LEU 123 2.34 +/- 0.39 98.809% * 96.2706% (0.57 5.33 27.33) = 99.998% kept HA LYS+ 121 - QD1 LEU 123 5.25 +/- 0.16 1.167% * 0.1262% (0.20 0.02 2.34) = 0.002% HA LYS+ 65 - QD1 LEU 123 10.89 +/- 0.73 0.019% * 0.6033% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 14.05 +/- 0.76 0.004% * 0.5720% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 20.76 +/- 0.62 0.000% * 0.4874% (0.76 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 17.20 +/- 0.37 0.001% * 0.1590% (0.25 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 23.35 +/- 0.36 0.000% * 0.5720% (0.90 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 23.29 +/- 0.56 0.000% * 0.3611% (0.57 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 23.06 +/- 0.48 0.000% * 0.3356% (0.53 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 22.93 +/- 0.25 0.000% * 0.2176% (0.34 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 24.12 +/- 0.32 0.000% * 0.1969% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 21.83 +/- 0.25 0.000% * 0.0984% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3354 (7.46, 1.35, 20.20 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 1.9, residual support = 9.48: O HN ALA 124 - QB ALA 124 2.33 +/- 0.37 98.411% * 96.9873% (0.57 1.90 9.48) = 99.971% kept HN LEU 123 - QB ALA 124 5.45 +/- 0.47 1.589% * 1.7714% (0.98 0.02 14.87) = 0.029% HE21 GLN 17 - QB ALA 124 20.47 +/- 1.08 0.000% * 1.2413% (0.69 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.45, 4.11, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 1.9, residual support = 9.48: O HN ALA 124 - HA ALA 124 2.65 +/- 0.26 98.593% * 97.5659% (0.98 1.90 9.48) = 99.988% kept HN LEU 123 - HA ALA 124 5.69 +/- 0.38 1.365% * 0.8408% (0.80 0.02 14.87) = 0.012% HN ALA 120 - HA ALA 124 10.16 +/- 0.33 0.038% * 0.1839% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 16.38 +/- 1.81 0.003% * 0.1216% (0.12 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 24.03 +/- 1.04 0.000% * 1.0500% (1.00 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 20.66 +/- 0.69 0.001% * 0.0974% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 22.46 +/- 0.85 0.000% * 0.1192% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 22.80 +/- 0.57 0.000% * 0.0213% (0.02 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 4.86, residual support = 54.8: O HN ALA 124 - HA LEU 123 2.29 +/- 0.02 78.745% * 48.2390% (0.98 4.55 14.87) = 77.709% kept O HN LEU 123 - HA LEU 123 2.85 +/- 0.05 21.155% * 51.5068% (0.80 5.95 193.99) = 22.291% kept HN ALA 120 - HA LEU 123 6.97 +/- 0.12 0.100% * 0.0379% (0.18 0.02 27.33) = 0.000% HE21 GLN 17 - HA LEU 123 21.55 +/- 1.09 0.000% * 0.2164% (1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 17.35 +/- 0.58 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.60 A violated in 20 structures by 13.75 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.98, residual support = 22.6: O HN ILE 103 - HA LYS+ 102 2.23 +/- 0.04 99.999% * 99.1192% (0.69 5.98 22.56) = 100.000% kept HN GLN 90 - HA LYS+ 102 17.41 +/- 0.37 0.000% * 0.4186% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 21.85 +/- 0.56 0.000% * 0.3315% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 18.20 +/- 0.29 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 21.08 +/- 0.52 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.16, residual support = 13.8: O HN PHE 95 - HA THR 94 2.19 +/- 0.03 100.000% *100.0000% (0.73 3.16 13.83) = 100.000% kept Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.77, residual support = 80.2: O HN LEU 80 - HB2 LEU 80 3.19 +/- 0.58 99.957% * 99.3560% (1.00 6.77 80.20) = 100.000% kept HN ALA 34 - HB2 LEU 80 15.74 +/- 0.37 0.010% * 0.2839% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.42 +/- 0.46 0.027% * 0.0818% (0.28 0.02 0.02) = 0.000% HN CYSS 53 - HB2 LEU 80 16.66 +/- 0.92 0.006% * 0.2783% (0.95 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.54, residual support = 80.2: O HN LEU 80 - HB3 LEU 80 2.69 +/- 0.42 99.985% * 99.3338% (1.00 6.54 80.20) = 100.000% kept HN ALA 34 - HB3 LEU 80 15.80 +/- 0.31 0.003% * 0.2937% (0.97 0.02 0.02) = 0.000% HN CYSS 53 - HB3 LEU 80 15.71 +/- 0.48 0.003% * 0.2879% (0.95 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 13.72 +/- 0.35 0.008% * 0.0846% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.68, residual support = 80.2: O HA LEU 80 - HB3 LEU 80 2.92 +/- 0.10 98.151% * 98.6887% (0.98 4.68 80.20) = 99.993% kept HA THR 23 - HB3 LEU 80 6.03 +/- 0.27 1.360% * 0.3859% (0.90 0.02 8.11) = 0.005% HA ASP- 78 - HB3 LEU 80 7.75 +/- 0.25 0.300% * 0.2610% (0.61 0.02 0.02) = 0.001% HB THR 23 - HB3 LEU 80 8.34 +/- 0.27 0.188% * 0.3859% (0.90 0.02 8.11) = 0.001% HA ASP- 105 - HB3 LEU 80 20.42 +/- 0.42 0.001% * 0.2784% (0.65 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.533, support = 3.69, residual support = 80.2: O QD2 LEU 80 - HB3 LEU 80 2.46 +/- 0.16 80.335% * 72.4609% (0.57 3.57 80.20) = 92.328% kept O QD1 LEU 80 - HB3 LEU 80 3.13 +/- 0.18 19.594% * 24.6859% (0.14 5.09 80.20) = 7.672% kept T QD1 LEU 73 - HB3 LEU 80 8.78 +/- 0.45 0.042% * 0.6619% (0.92 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 10.98 +/- 0.38 0.011% * 0.1788% (0.25 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 10.44 +/- 0.35 0.015% * 0.0970% (0.14 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 80 15.34 +/- 0.35 0.001% * 0.6619% (0.92 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 17.23 +/- 0.75 0.001% * 0.5741% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 19.22 +/- 0.33 0.000% * 0.4349% (0.61 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 18.29 +/- 0.72 0.001% * 0.2446% (0.34 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.634, support = 4.75, residual support = 80.1: O HA LEU 80 - HG LEU 80 3.29 +/- 0.43 83.180% * 96.2628% (0.63 4.75 80.20) = 99.924% kept HA THR 23 - HG LEU 80 4.56 +/- 0.75 14.909% * 0.3705% (0.58 0.02 8.11) = 0.069% HB THR 23 - HG LEU 80 6.81 +/- 0.66 1.114% * 0.3705% (0.58 0.02 8.11) = 0.005% HA ASP- 78 - HG LEU 80 8.62 +/- 1.01 0.453% * 0.2506% (0.39 0.02 0.02) = 0.001% HA ASP- 105 - HG LEU 40 9.33 +/- 0.64 0.201% * 0.2011% (0.31 0.02 0.02) = 0.001% HA THR 23 - HG LEU 73 12.42 +/- 0.98 0.035% * 0.1470% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 13.15 +/- 1.13 0.025% * 0.1470% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.42 +/- 0.53 0.020% * 0.1607% (0.25 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.95 +/- 0.16 0.017% * 0.1261% (0.20 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 14.20 +/- 0.17 0.015% * 0.1261% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.12 +/- 1.00 0.012% * 0.1061% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.83 +/- 0.44 0.005% * 0.1378% (0.22 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.31 +/- 0.23 0.005% * 0.0994% (0.16 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.82 +/- 0.87 0.001% * 0.3047% (0.48 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 21.58 +/- 0.62 0.001% * 0.2672% (0.42 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 21.87 +/- 1.07 0.001% * 0.2788% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 22.62 +/- 0.94 0.001% * 0.2788% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 19.89 +/- 0.21 0.002% * 0.0853% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 20.29 +/- 1.02 0.002% * 0.0909% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.71 +/- 0.86 0.001% * 0.1885% (0.30 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.174, support = 4.62, residual support = 164.1: HN LEU 73 - HG LEU 73 3.13 +/- 0.73 54.100% * 75.6609% (0.20 4.41 163.78) = 86.363% kept HN ILE 19 - HG12 ILE 19 3.31 +/- 0.19 36.389% * 17.6548% (0.03 5.95 166.90) = 13.555% kept HN VAL 42 - HG LEU 40 5.59 +/- 1.11 3.107% * 0.6500% (0.37 0.02 1.30) = 0.043% HN VAL 42 - HG LEU 73 4.74 +/- 1.00 4.374% * 0.3429% (0.20 0.02 3.00) = 0.032% HN LEU 73 - HG12 ILE 19 6.81 +/- 0.86 0.640% * 0.2940% (0.17 0.02 4.11) = 0.004% HN ILE 19 - HG LEU 73 6.08 +/- 0.28 1.085% * 0.0692% (0.04 0.02 4.11) = 0.002% HN LEU 73 - HG LEU 40 9.32 +/- 1.05 0.081% * 0.6500% (0.37 0.02 0.02) = 0.001% HN VAL 42 - HG12 ILE 19 8.71 +/- 1.04 0.142% * 0.2940% (0.17 0.02 0.02) = 0.001% HN LYS+ 106 - HG LEU 40 10.84 +/- 0.49 0.032% * 0.7104% (0.41 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.76 +/- 0.57 0.017% * 0.8639% (0.49 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 14.92 +/- 0.64 0.004% * 0.8639% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.71 +/- 0.62 0.011% * 0.1744% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.60 +/- 1.08 0.012% * 0.1312% (0.08 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.18 +/- 0.99 0.003% * 0.3747% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 20.59 +/- 0.58 0.001% * 0.9442% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.35 +/- 0.93 0.001% * 0.3213% (0.18 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3371 (1.72, 1.72, 37.34 ppm): 1 diagonal assignment: * HB3 LYS+ 99 - HB3 LYS+ 99 (1.00) kept Peak 3372 (4.39, 1.72, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.751, support = 5.72, residual support = 157.1: O T HA LYS+ 99 - HB3 LYS+ 99 2.58 +/- 0.33 63.199% * 81.2489% (0.76 6.23 174.50) = 89.048% kept HA LEU 40 - HB3 LYS+ 99 3.27 +/- 1.33 36.753% * 17.1827% (0.65 1.56 15.51) = 10.952% kept HA ASN 35 - HB3 LYS+ 99 9.03 +/- 0.83 0.043% * 0.3061% (0.90 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 15.95 +/- 0.56 0.002% * 0.3346% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 15.54 +/- 1.41 0.001% * 0.1530% (0.45 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 22.55 +/- 0.63 0.000% * 0.3151% (0.92 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 20.61 +/- 1.90 0.000% * 0.1530% (0.45 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 21.89 +/- 0.45 0.000% * 0.1403% (0.41 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 21.94 +/- 0.93 0.000% * 0.1662% (0.49 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3373 (8.35, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 3.86, residual support = 174.5: O HN LYS+ 99 - HB3 LYS+ 99 3.36 +/- 0.32 99.566% * 97.3613% (0.31 3.86 174.50) = 99.996% kept HN ASN 35 - HB3 LYS+ 99 10.39 +/- 0.97 0.182% * 1.3654% (0.84 0.02 0.02) = 0.003% HE1 HIS 122 - HB3 LYS+ 99 10.57 +/- 2.42 0.247% * 0.4076% (0.25 0.02 0.02) = 0.001% HN GLU- 14 - HB3 LYS+ 99 19.18 +/- 1.78 0.005% * 0.2522% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 23.94 +/- 1.96 0.001% * 0.6135% (0.38 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3375 (0.62, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.79, residual support = 18.6: T QD1 LEU 104 - HB3 LYS+ 99 2.82 +/- 0.37 99.981% * 94.5386% (0.41 1.79 18.57) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 14.72 +/- 0.30 0.006% * 2.1485% (0.84 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 15.91 +/- 0.72 0.004% * 2.2312% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 15.24 +/- 0.40 0.005% * 0.5090% (0.20 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 16.57 +/- 0.80 0.003% * 0.5727% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3376 (1.00, 1.72, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 2.61, residual support = 15.5: T QD2 LEU 40 - HB3 LYS+ 99 3.03 +/- 0.64 98.055% * 97.0704% (0.76 2.61 15.51) = 99.987% kept QG2 ILE 103 - HB3 LYS+ 99 7.06 +/- 0.54 1.503% * 0.5894% (0.61 0.02 0.02) = 0.009% QD1 LEU 67 - HB3 LYS+ 99 7.96 +/- 1.31 0.422% * 0.7056% (0.73 0.02 0.02) = 0.003% HB VAL 75 - HB3 LYS+ 99 16.99 +/- 1.07 0.004% * 0.9193% (0.95 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 14.91 +/- 0.92 0.013% * 0.2423% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 19.24 +/- 1.09 0.002% * 0.4730% (0.49 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.86, residual support = 174.5: O HG2 LYS+ 99 - HB3 LYS+ 99 2.63 +/- 0.17 99.928% * 98.1792% (0.97 5.86 174.50) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 9.56 +/- 0.68 0.046% * 0.3463% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 13.18 +/- 1.00 0.007% * 0.2384% (0.69 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 14.95 +/- 0.44 0.003% * 0.3010% (0.87 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 14.34 +/- 0.98 0.005% * 0.1427% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 14.67 +/- 0.92 0.004% * 0.1071% (0.31 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 14.21 +/- 0.93 0.005% * 0.0687% (0.20 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 16.89 +/- 0.52 0.002% * 0.1689% (0.49 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 20.22 +/- 0.75 0.001% * 0.1826% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 21.70 +/- 0.74 0.000% * 0.2652% (0.76 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3378 (1.77, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 174.5: O T HB2 LYS+ 99 - HA LYS+ 99 2.83 +/- 0.22 99.958% * 99.2867% (0.99 7.00 174.50) = 100.000% kept HB VAL 43 - HA LYS+ 99 10.68 +/- 0.41 0.040% * 0.2707% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 18.46 +/- 0.65 0.002% * 0.1620% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 23.19 +/- 0.50 0.000% * 0.2805% (0.98 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.575, support = 5.32, residual support = 181.6: O T QD LYS+ 99 - HG3 LYS+ 99 2.33 +/- 0.16 58.215% * 19.9135% (0.34 5.27 174.50) = 44.670% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.95 +/- 0.22 15.573% * 60.0904% (0.99 5.48 174.50) = 36.060% kept O T HB ILE 89 - HG12 ILE 89 2.66 +/- 0.05 26.095% * 19.1637% (0.34 5.11 211.11) = 19.270% kept T QD LYS+ 106 - HG12 ILE 89 7.88 +/- 1.14 0.063% * 0.0277% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.04 +/- 1.06 0.011% * 0.0229% (0.10 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 11.81 +/- 0.66 0.004% * 0.0683% (0.31 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 8.71 +/- 0.99 0.028% * 0.0079% (0.04 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 10.67 +/- 0.44 0.006% * 0.0157% (0.07 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 15.11 +/- 0.29 0.001% * 0.0849% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 14.18 +/- 1.00 0.001% * 0.0388% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.14 +/- 0.28 0.001% * 0.0890% (0.40 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 19.58 +/- 0.67 0.000% * 0.2094% (0.95 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 19.91 +/- 0.43 0.000% * 0.1849% (0.84 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 16.62 +/- 0.37 0.000% * 0.0306% (0.14 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 17.73 +/- 1.02 0.000% * 0.0071% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 16.55 +/- 0.47 0.000% * 0.0040% (0.02 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 23.94 +/- 0.76 0.000% * 0.0193% (0.09 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 25.44 +/- 0.49 0.000% * 0.0219% (0.10 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3380 (1.77, 1.24, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.44, residual support = 174.5: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.49 +/- 0.18 99.647% * 98.6807% (0.99 6.44 174.50) = 100.000% kept T HB VAL 43 - HG12 ILE 89 6.66 +/- 0.42 0.300% * 0.1186% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.94 +/- 0.53 0.016% * 0.1229% (0.40 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.09 +/- 0.58 0.005% * 0.2924% (0.95 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.46 +/- 0.97 0.027% * 0.0320% (0.10 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 15.91 +/- 0.30 0.002% * 0.1242% (0.40 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 19.54 +/- 1.15 0.001% * 0.1750% (0.57 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 17.47 +/- 0.77 0.001% * 0.0305% (0.10 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.56 +/- 0.65 0.000% * 0.3029% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.17 +/- 0.38 0.000% * 0.0710% (0.23 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 21.31 +/- 0.87 0.000% * 0.0183% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 27.71 +/- 0.65 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.22, residual support = 112.1: * O HA GLN 116 - HG3 GLN 116 3.69 +/- 0.07 99.990% * 98.1861% (1.00 5.22 112.10) = 100.000% kept HA VAL 70 - HG3 GLN 116 22.12 +/- 0.62 0.002% * 0.3763% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 20.91 +/- 0.42 0.003% * 0.2584% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 21.77 +/- 0.61 0.002% * 0.0745% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 24.41 +/- 0.29 0.001% * 0.0938% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 31.78 +/- 0.54 0.000% * 0.3264% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 30.25 +/- 0.87 0.000% * 0.1831% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 31.70 +/- 0.40 0.000% * 0.2282% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 32.79 +/- 0.41 0.000% * 0.2732% (0.73 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.44, residual support = 112.1: O HB2 GLN 116 - HG3 GLN 116 2.37 +/- 0.05 99.992% * 98.8184% (0.98 5.44 112.10) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 11.85 +/- 0.65 0.007% * 0.1661% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 17.06 +/- 0.60 0.001% * 0.3322% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 26.98 +/- 1.05 0.000% * 0.3705% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 26.93 +/- 0.33 0.000% * 0.2097% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 30.19 +/- 0.74 0.000% * 0.1030% (0.28 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 6.8, residual support = 94.8: QD2 LEU 115 - HG3 GLN 116 3.95 +/- 0.14 98.886% * 98.7667% (0.97 6.80 94.81) = 99.999% kept QD1 LEU 63 - HG3 GLN 116 9.47 +/- 0.29 0.532% * 0.2069% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 9.60 +/- 0.83 0.551% * 0.0465% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 16.36 +/- 0.69 0.021% * 0.2952% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 20.33 +/- 0.73 0.006% * 0.2069% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.21 +/- 0.63 0.002% * 0.2952% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 24.01 +/- 0.99 0.002% * 0.1827% (0.61 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.49, residual support = 112.1: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.5766% (0.98 5.49 112.10) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 13.41 +/- 0.36 0.001% * 0.3501% (0.95 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 35.92 +/- 0.59 0.000% * 0.0733% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 4.07, residual support = 112.1: O HE21 GLN 116 - HG3 GLN 116 2.95 +/- 0.42 99.466% * 98.4541% (0.69 4.07 112.10) = 99.999% kept HN ALA 120 - HG3 GLN 116 7.80 +/- 0.45 0.474% * 0.2176% (0.31 0.02 0.02) = 0.001% HN ALA 57 - HG3 GLN 116 10.72 +/- 0.42 0.060% * 0.5389% (0.76 0.02 0.02) = 0.000% HE21 GLN 90 - HG3 GLN 116 23.79 +/- 1.63 0.001% * 0.6805% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 32.09 +/- 1.00 0.000% * 0.1088% (0.15 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3387 (8.19, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 7.43, residual support = 112.1: HN GLN 116 - HG3 GLN 116 3.39 +/- 0.19 95.730% * 98.9684% (0.69 7.43 112.10) = 99.991% kept HN THR 118 - HG3 GLN 116 6.70 +/- 0.48 1.747% * 0.3581% (0.92 0.02 0.02) = 0.007% HN GLU- 114 - HG3 GLN 116 6.35 +/- 0.45 2.426% * 0.0967% (0.25 0.02 0.02) = 0.002% HN PHE 60 - HG3 GLN 116 10.88 +/- 0.27 0.096% * 0.3879% (1.00 0.02 0.02) = 0.000% HN GLU- 15 - HG3 GLN 116 27.24 +/- 0.67 0.000% * 0.1888% (0.49 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.918, support = 6.61, residual support = 177.6: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.729% * 88.5893% (1.00 6.62 174.50) = 91.081% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.729% * 8.6742% (0.10 6.43 209.30) = 8.918% kept QB ALA 88 - HG12 ILE 89 4.09 +/- 0.10 0.310% * 0.0747% (0.28 0.02 7.45) = 0.000% QB ALA 84 - HG12 ILE 89 4.55 +/- 0.12 0.164% * 0.0190% (0.07 0.02 11.85) = 0.000% QG2 THR 77 - HG12 ILE 89 5.74 +/- 0.27 0.042% * 0.0336% (0.13 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.42 +/- 0.65 0.005% * 0.2587% (0.97 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.59 +/- 0.54 0.004% * 0.0668% (0.25 0.02 15.84) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 7.85 +/- 1.03 0.009% * 0.0279% (0.10 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 9.00 +/- 0.44 0.003% * 0.0789% (0.29 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.77 +/- 0.94 0.000% * 0.2325% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 9.60 +/- 0.45 0.002% * 0.0271% (0.10 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 10.99 +/- 0.27 0.001% * 0.0529% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 13.75 +/- 0.76 0.000% * 0.1004% (0.37 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 13.71 +/- 0.34 0.000% * 0.0943% (0.35 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 14.31 +/- 1.17 0.000% * 0.0914% (0.34 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 15.86 +/- 1.08 0.000% * 0.1626% (0.61 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 16.22 +/- 0.37 0.000% * 0.1841% (0.69 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 11.09 +/- 0.19 0.001% * 0.0168% (0.06 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.15 +/- 0.54 0.000% * 0.0243% (0.09 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.45 +/- 0.78 0.000% * 0.1305% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 17.96 +/- 0.19 0.000% * 0.1085% (0.40 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 16.90 +/- 0.45 0.000% * 0.0659% (0.25 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 18.37 +/- 0.47 0.000% * 0.0827% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.69 +/- 0.73 0.000% * 0.1947% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.54 +/- 0.78 0.000% * 0.2475% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 18.17 +/- 0.44 0.000% * 0.0469% (0.18 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.45 +/- 0.79 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 21.08 +/- 0.55 0.000% * 0.1049% (0.39 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.89 +/- 0.69 0.000% * 0.0414% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 19.89 +/- 0.74 0.000% * 0.0192% (0.07 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 23.75 +/- 0.72 0.000% * 0.0371% (0.14 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 19.86 +/- 1.14 0.000% * 0.0095% (0.04 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 21.99 +/- 0.67 0.000% * 0.0170% (0.06 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.32 +/- 0.45 0.000% * 0.0136% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.35 +/- 0.66 0.000% * 0.0203% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 21.62 +/- 0.57 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 20.76 +/- 0.58 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.74 +/- 1.17 0.000% * 0.0258% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.03 +/- 0.56 0.000% * 0.0043% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1908 with multiple volume contributions : 322 eliminated by violation filter : 150 Peaks: selected : 2699 without assignment : 175 with assignment : 2524 with unique assignment : 2135 with multiple assignment : 389 with reference assignment : 1605 with identical reference assignment : 1313 with compatible reference assignment : 273 with incompatible reference assignment : 9 with additional reference assignment : 10 with additional assignment : 929 Atoms with eliminated volume contribution > 2.5: QG1 VAL 18 2.8 QG2 VAL 18 3.4 HA HIS 22 2.9 QB LYS+ 33 2.7 QD2 LEU 40 4.9 QD PHE 45 5.0 HD2 PRO 52 3.0 QG2 ILE 56 3.0 QD PHE 59 5.2 QD PHE 60 6.0 HN LYS+ 65 6.0 HZ PHE 72 2.6 QB ALA 84 3.8 QE PHE 95 3.7 HA LYS+ 106 3.0 QB LYS+ 106 2.9 QG1 VAL 107 2.9 QG2 VAL 107 3.8 QG2 VAL 108 3.7 QE LYS+ 112 2.7 QD1 LEU 115 3.0 HA THR 118 4.9 QD1 ILE 119 4.0 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.94, residual support = 70.1: T HA PHE 60 - QD PHE 60 2.75 +/- 0.25 99.841% * 98.1769% (0.87 3.94 70.07) = 99.999% kept HB THR 94 - QD PHE 60 8.94 +/- 0.33 0.098% * 0.2800% (0.49 0.02 0.02) = 0.000% T QB SER 117 - QD PHE 60 11.39 +/- 0.37 0.022% * 0.5158% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 12.10 +/- 0.19 0.016% * 0.3721% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 13.79 +/- 0.42 0.007% * 0.3256% (0.57 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 13.39 +/- 0.23 0.009% * 0.2159% (0.38 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 13.54 +/- 0.35 0.008% * 0.1138% (0.20 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 65.7: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.868% * 92.9101% (0.69 1.00 65.66) = 99.998% kept HN TRP 87 - HZ3 TRP 87 7.60 +/- 0.06 0.124% * 1.6408% (0.61 0.02 65.66) = 0.002% HN ALA 91 - HZ3 TRP 87 12.67 +/- 0.20 0.006% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 18.39 +/- 1.98 0.001% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 19.33 +/- 0.34 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 19.99 +/- 0.49 0.000% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 45 (7.33, 7.33, 131.79 ppm): 1 diagonal assignment: * QE PHE 95 - QE PHE 95 (1.00) kept Peak 46 (4.73, 8.58, 136.90 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PRO 68 - HE1 HIS 22 19.78 +/- 0.86 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 14.28 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.02, residual support = 5.05: QB ALA 20 - HE1 HIS 22 3.52 +/- 0.03 99.987% * 92.8604% (0.76 1.02 5.05) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 18.16 +/- 1.26 0.006% * 2.2533% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.68 +/- 0.40 0.005% * 0.5940% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 23.41 +/- 0.89 0.001% * 1.2533% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 29.61 +/- 1.02 0.000% * 2.3768% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 24.45 +/- 1.04 0.001% * 0.6623% (0.28 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.303, support = 4.37, residual support = 32.1: HN ASN 28 - HD1 TRP 27 3.37 +/- 0.28 96.159% * 32.8929% (0.25 4.53 34.60) = 92.757% kept HN GLU- 25 - HD1 TRP 27 5.83 +/- 0.33 3.716% * 66.4468% (0.99 2.30 0.17) = 7.241% kept HN ASP- 44 - HD1 TRP 27 10.36 +/- 0.41 0.123% * 0.5705% (0.98 0.02 0.02) = 0.002% HN ALA 110 - HD1 TRP 27 20.56 +/- 0.79 0.002% * 0.0898% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 90.5: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.00 90.50) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.22, residual support = 90.5: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.998% * 99.7448% (0.89 1.22 90.50) = 100.000% kept HZ3 TRP 27 - HN LEU 67 15.02 +/- 0.37 0.002% * 0.2552% (0.14 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 51 (4.49, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 3.36, residual support = 90.5: HA TRP 27 - HE3 TRP 27 2.85 +/- 0.17 99.984% * 98.1983% (0.96 3.36 90.50) = 100.000% kept HA ALA 91 - HE3 TRP 27 16.81 +/- 0.22 0.003% * 0.6004% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 16.79 +/- 0.40 0.003% * 0.5592% (0.91 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.76 +/- 0.33 0.003% * 0.0870% (0.14 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 17.18 +/- 0.39 0.002% * 0.0935% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 20.66 +/- 0.29 0.001% * 0.2273% (0.37 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.85 +/- 0.35 0.002% * 0.0910% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 16.62 +/- 0.30 0.003% * 0.0145% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 23.33 +/- 0.30 0.000% * 0.0934% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.88 +/- 0.23 0.001% * 0.0354% (0.06 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 3.67, residual support = 90.5: O HB3 TRP 27 - HE3 TRP 27 2.64 +/- 0.07 99.951% * 90.3497% (0.17 3.67 90.50) = 100.000% kept QE LYS+ 99 - HE3 TRP 27 14.08 +/- 0.62 0.005% * 2.3491% (0.83 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 67 10.58 +/- 0.35 0.025% * 0.3655% (0.13 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 16.62 +/- 0.85 0.002% * 2.7141% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.67 +/- 0.48 0.002% * 2.7875% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.37 +/- 0.50 0.006% * 0.4339% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.78 +/- 0.30 0.008% * 0.0675% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 18.91 +/- 0.58 0.001% * 0.4337% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.85 +/- 0.69 0.001% * 0.4223% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 18.76 +/- 0.45 0.001% * 0.0766% (0.03 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 53 (0.76, 7.32, 120.14 ppm): 16 chemical-shift based assignments, quality = 0.79, support = 1.42, residual support = 8.89: QG1 VAL 43 - HE3 TRP 27 4.69 +/- 0.40 26.756% * 71.3797% (0.99 1.50 8.20) = 70.825% kept QD2 LEU 73 - HE3 TRP 27 4.51 +/- 0.24 31.395% * 19.8462% (0.28 1.50 9.84) = 23.106% kept HG LEU 31 - HE3 TRP 27 4.48 +/- 0.38 34.211% * 4.6391% (0.41 0.24 13.67) = 5.885% kept QG1 VAL 41 - HE3 TRP 27 7.00 +/- 0.58 2.758% * 0.9003% (0.94 0.02 0.02) = 0.092% QD1 ILE 19 - HE3 TRP 27 7.01 +/- 0.23 2.231% * 0.4633% (0.48 0.02 0.02) = 0.038% QG2 VAL 18 - HE3 TRP 27 7.96 +/- 0.17 1.013% * 0.8786% (0.91 0.02 0.02) = 0.033% QG2 THR 46 - HE3 TRP 27 8.96 +/- 0.65 0.552% * 0.7950% (0.83 0.02 0.02) = 0.016% QG2 VAL 18 - HN LEU 67 9.43 +/- 0.16 0.365% * 0.1367% (0.14 0.02 0.02) = 0.002% QG1 VAL 41 - HN LEU 67 11.49 +/- 0.29 0.113% * 0.1401% (0.15 0.02 0.02) = 0.001% QG1 VAL 43 - HN LEU 67 11.96 +/- 0.28 0.088% * 0.1481% (0.15 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 9.85 +/- 0.19 0.282% * 0.0412% (0.04 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 14.15 +/- 0.55 0.032% * 0.3246% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 67 11.37 +/- 0.23 0.120% * 0.0721% (0.08 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 12.89 +/- 0.63 0.057% * 0.0505% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 15.51 +/- 0.57 0.019% * 0.1237% (0.13 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 17.86 +/- 0.68 0.008% * 0.0609% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.395, support = 3.68, residual support = 9.81: QD1 LEU 73 - HE3 TRP 27 2.81 +/- 0.49 92.424% * 43.4975% (0.37 3.77 9.84) = 94.013% kept QD2 LEU 80 - HE3 TRP 27 4.83 +/- 0.29 4.712% * 54.1055% (0.76 2.30 9.40) = 5.962% kept QG1 VAL 83 - HE3 TRP 27 6.03 +/- 0.50 1.755% * 0.5511% (0.89 0.02 3.40) = 0.023% QD1 LEU 63 - HN LEU 67 6.56 +/- 0.31 0.798% * 0.0359% (0.06 0.02 0.02) = 0.001% QG2 ILE 89 - HE3 TRP 27 9.01 +/- 0.21 0.118% * 0.1708% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 13.70 +/- 0.89 0.010% * 0.5813% (0.94 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 10.48 +/- 0.60 0.054% * 0.0904% (0.15 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 12.20 +/- 0.54 0.020% * 0.2306% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.33 +/- 0.33 0.053% * 0.0694% (0.11 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.76 +/- 0.81 0.046% * 0.0359% (0.06 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 17.21 +/- 0.45 0.003% * 0.4462% (0.72 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 17.78 +/- 0.43 0.002% * 0.0731% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 19.47 +/- 0.71 0.001% * 0.0857% (0.14 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 16.51 +/- 0.21 0.003% * 0.0266% (0.04 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.12, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 1.18, residual support = 3.88: QG2 VAL 75 - HE3 TRP 27 2.47 +/- 0.16 99.686% * 98.2391% (0.72 1.18 3.88) = 99.999% kept QG2 VAL 42 - HE3 TRP 27 9.17 +/- 0.52 0.048% * 1.2994% (0.56 0.02 0.02) = 0.001% QG2 VAL 42 - HN LEU 67 6.76 +/- 0.25 0.264% * 0.2022% (0.09 0.02 0.02) = 0.001% QG2 VAL 75 - HN LEU 67 14.82 +/- 0.28 0.002% * 0.2593% (0.11 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.45, residual support = 33.3: O T HB2 HIS 22 - HD2 HIS 22 3.81 +/- 0.09 99.995% * 99.3650% (0.92 2.45 33.34) = 100.000% kept HA LEU 63 - HD2 HIS 22 20.88 +/- 0.94 0.004% * 0.4615% (0.53 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 24.79 +/- 1.20 0.001% * 0.1736% (0.20 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.07, residual support = 33.3: O T HB3 HIS 22 - HD2 HIS 22 3.23 +/- 0.48 99.998% * 98.8487% (0.45 3.07 33.34) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 21.11 +/- 1.16 0.002% * 1.1513% (0.80 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.829, support = 0.018, residual support = 0.018: QE LYS+ 74 - HD2 HIS 22 7.29 +/- 1.95 84.225% * 29.7119% (0.92 0.02 0.02) = 89.772% kept QB CYSS 50 - HD2 HIS 22 12.58 +/- 1.05 4.610% * 28.8658% (0.90 0.02 0.02) = 4.774% HB3 ASP- 78 - HD2 HIS 22 11.60 +/- 1.39 6.503% * 19.5221% (0.61 0.02 0.02) = 4.554% HB2 PHE 72 - HD2 HIS 22 12.93 +/- 0.75 4.500% * 4.9662% (0.15 0.02 0.02) = 0.802% HB3 ASN 69 - HD2 HIS 22 22.72 +/- 0.67 0.163% * 16.9340% (0.53 0.02 0.02) = 0.099% Distance limit 5.50 A violated in 16 structures by 2.04 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.02, residual support = 5.05: T QB ALA 20 - HD2 HIS 22 3.38 +/- 0.38 99.979% * 90.6549% (0.28 2.02 5.05) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 17.94 +/- 1.08 0.005% * 2.7953% (0.87 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 15.09 +/- 1.20 0.014% * 0.6377% (0.20 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 21.62 +/- 1.17 0.002% * 3.1100% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 28.79 +/- 1.19 0.000% * 2.0847% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 26.75 +/- 1.22 0.000% * 0.7174% (0.22 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 19.26 +/- 0.97 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.76 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.89, residual support = 5.65: HA CYS 21 - HD2 HIS 22 3.82 +/- 0.26 99.858% * 97.1362% (0.95 2.89 5.65) = 99.999% kept HA ALA 47 - HD2 HIS 22 12.70 +/- 1.43 0.089% * 0.1974% (0.28 0.02 0.02) = 0.000% HA CYSS 50 - HD2 HIS 22 15.39 +/- 1.26 0.026% * 0.6716% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 16.50 +/- 1.25 0.017% * 0.7099% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 19.57 +/- 1.26 0.006% * 0.6851% (0.97 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 25.48 +/- 1.02 0.001% * 0.4593% (0.65 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 21.21 +/- 1.63 0.004% * 0.1405% (0.20 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.23, residual support = 34.6: HA ASN 28 - HD1 TRP 27 3.74 +/- 0.19 97.773% * 96.8999% (1.00 3.23 34.60) = 99.996% kept HA THR 26 - HD1 TRP 27 7.25 +/- 0.19 1.896% * 0.1674% (0.28 0.02 19.93) = 0.003% HA ALA 34 - HD1 TRP 27 13.04 +/- 0.33 0.055% * 0.5558% (0.92 0.02 0.02) = 0.000% HA LYS+ 81 - HD1 TRP 27 10.55 +/- 0.39 0.213% * 0.1191% (0.20 0.02 0.02) = 0.000% HA1 GLY 101 - HD1 TRP 27 15.27 +/- 2.87 0.038% * 0.4601% (0.76 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 15.51 +/- 0.37 0.020% * 0.0815% (0.14 0.02 0.02) = 0.000% HA LEU 115 - HD1 TRP 27 22.53 +/- 0.48 0.002% * 0.5967% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 24.38 +/- 0.62 0.001% * 0.4135% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 24.78 +/- 0.58 0.001% * 0.3652% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 30.72 +/- 0.93 0.000% * 0.3408% (0.57 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 23.8: HA VAL 24 - HD1 TRP 27 3.15 +/- 0.39 99.988% * 99.4270% (1.00 4.26 23.79) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 15.56 +/- 0.47 0.009% * 0.3211% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 20.59 +/- 0.56 0.002% * 0.0925% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 22.87 +/- 0.56 0.001% * 0.1594% (0.34 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 90.5: O T HB2 TRP 27 - HD1 TRP 27 2.66 +/- 0.03 99.975% * 98.6712% (0.65 3.66 90.50) = 100.000% kept HA THR 77 - HD1 TRP 27 10.66 +/- 0.40 0.025% * 0.7892% (0.95 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 19.77 +/- 0.49 0.001% * 0.5397% (0.65 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.54, residual support = 90.5: O T HB3 TRP 27 - HD1 TRP 27 3.78 +/- 0.04 99.955% * 97.9536% (0.73 3.54 90.50) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 15.31 +/- 1.04 0.025% * 0.7604% (1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 16.44 +/- 0.45 0.015% * 0.5824% (0.76 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 19.36 +/- 0.72 0.006% * 0.7035% (0.92 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.08, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 2.61, residual support = 23.8: T QG2 VAL 24 - HD1 TRP 27 2.31 +/- 0.25 97.410% * 98.0293% (0.76 2.61 23.79) = 99.992% kept QG1 VAL 24 - HD1 TRP 27 4.39 +/- 0.59 2.589% * 0.3030% (0.31 0.02 23.79) = 0.008% T QG1 VAL 107 - HD1 TRP 27 16.45 +/- 0.42 0.001% * 0.6351% (0.65 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 20.85 +/- 1.09 0.000% * 0.5955% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 26.15 +/- 0.97 0.000% * 0.2186% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 27.80 +/- 0.99 0.000% * 0.2186% (0.22 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.816, support = 2.87, residual support = 4.83: QG1 VAL 83 - HD1 TRP 27 3.23 +/- 0.46 77.309% * 44.9139% (0.80 2.80 3.40) = 76.244% kept QD2 LEU 80 - HD1 TRP 27 4.28 +/- 0.44 20.069% * 53.8832% (0.87 3.10 9.40) = 23.745% kept QD1 LEU 73 - HD1 TRP 27 6.09 +/- 0.61 2.524% * 0.1953% (0.49 0.02 9.84) = 0.011% QG2 ILE 89 - HD1 TRP 27 10.32 +/- 0.34 0.085% * 0.0794% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 16.12 +/- 0.77 0.006% * 0.3977% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 16.01 +/- 0.48 0.006% * 0.1953% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 20.83 +/- 0.45 0.001% * 0.3352% (0.84 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.852, residual support = 4.71: QG2 VAL 83 - HD1 TRP 27 3.26 +/- 0.43 90.993% * 39.6331% (1.00 0.75 3.40) = 87.257% kept QD2 LEU 31 - HD1 TRP 27 5.19 +/- 0.36 8.861% * 59.4190% (0.73 1.55 13.67) = 12.739% kept QD1 ILE 89 - HD1 TRP 27 9.64 +/- 0.37 0.146% * 0.9478% (0.90 0.02 0.02) = 0.003% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 90.5: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.993% * 95.6459% (0.28 1.09 90.50) = 100.000% kept HZ PHE 72 - HH2 TRP 27 12.38 +/- 0.43 0.007% * 4.3541% (0.69 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.82, residual support = 90.5: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 90.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.22, residual support = 90.5: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.951% * 95.7311% (1.00 1.22 90.50) = 100.000% kept HN THR 23 - HZ3 TRP 27 9.58 +/- 0.32 0.032% * 0.9570% (0.61 0.02 2.13) = 0.000% QE PHE 95 - HZ3 TRP 27 11.93 +/- 0.42 0.009% * 1.0207% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 12.75 +/- 0.48 0.006% * 0.3513% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 15.02 +/- 0.37 0.002% * 0.3934% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 19.33 +/- 0.38 0.000% * 1.5465% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.76, 6.31, 122.21 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 1.36, residual support = 8.2: T QG1 VAL 43 - HH2 TRP 27 1.84 +/- 0.23 97.806% * 93.7952% (0.92 1.36 8.20) = 99.973% kept QG1 VAL 41 - HH2 TRP 27 5.01 +/- 0.57 1.015% * 1.4858% (1.00 0.02 0.02) = 0.016% QD2 LEU 73 - HH2 TRP 27 5.60 +/- 0.73 0.722% * 0.7248% (0.49 0.02 9.84) = 0.006% HG LEU 31 - HH2 TRP 27 4.77 +/- 0.31 0.438% * 0.9633% (0.65 0.02 13.67) = 0.005% QG2 VAL 18 - HH2 TRP 27 9.89 +/- 0.37 0.006% * 1.0813% (0.73 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 10.62 +/- 0.62 0.003% * 0.9032% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.56 +/- 0.34 0.007% * 0.4140% (0.28 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 11.05 +/- 0.55 0.003% * 0.2608% (0.18 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 13.95 +/- 0.34 0.001% * 0.3713% (0.25 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 73 (0.76, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 2.95, residual support = 8.2: T QG1 VAL 43 - HZ3 TRP 27 2.55 +/- 0.49 85.064% * 97.0377% (0.92 2.96 8.20) = 99.923% kept QD2 LEU 73 - HZ3 TRP 27 4.16 +/- 0.52 9.502% * 0.3461% (0.49 0.02 9.84) = 0.040% QG1 VAL 41 - HZ3 TRP 27 5.60 +/- 0.63 2.519% * 0.7094% (1.00 0.02 0.02) = 0.022% HG LEU 31 - HZ3 TRP 27 4.82 +/- 0.43 2.599% * 0.4599% (0.65 0.02 13.67) = 0.014% QG2 VAL 18 - HZ3 TRP 27 8.01 +/- 0.31 0.116% * 0.5163% (0.73 0.02 0.02) = 0.001% QD1 ILE 19 - HZ3 TRP 27 7.79 +/- 0.34 0.139% * 0.1977% (0.28 0.02 0.02) = 0.000% QG2 THR 46 - HZ3 TRP 27 9.34 +/- 0.67 0.047% * 0.4312% (0.61 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 12.23 +/- 0.57 0.009% * 0.1245% (0.18 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 13.52 +/- 0.30 0.005% * 0.1773% (0.25 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 1.58, residual support = 9.84: T QD1 LEU 73 - HZ3 TRP 27 2.26 +/- 0.37 93.540% * 95.0074% (0.90 1.58 9.84) = 99.975% kept QG2 VAL 41 - HZ3 TRP 27 4.04 +/- 0.51 4.614% * 0.3732% (0.28 0.02 0.02) = 0.019% QD2 LEU 98 - HZ3 TRP 27 4.71 +/- 0.51 1.395% * 0.2071% (0.15 0.02 0.02) = 0.003% QD2 LEU 80 - HZ3 TRP 27 6.46 +/- 0.33 0.223% * 0.7062% (0.53 0.02 9.40) = 0.002% QD1 LEU 80 - HZ3 TRP 27 8.63 +/- 0.80 0.202% * 0.2071% (0.15 0.02 9.40) = 0.000% T QD1 LEU 63 - HZ3 TRP 27 10.58 +/- 0.46 0.013% * 1.2037% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 12.08 +/- 0.96 0.006% * 1.1211% (0.84 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 11.80 +/- 0.92 0.006% * 0.4143% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 15.62 +/- 0.41 0.001% * 0.7599% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 1.78, residual support = 13.6: T QD2 LEU 31 - HZ3 TRP 27 3.45 +/- 0.25 91.096% * 97.3367% (0.76 1.78 13.67) = 99.860% kept QG2 VAL 83 - HZ3 TRP 27 5.53 +/- 0.56 7.455% * 1.4247% (1.00 0.02 3.40) = 0.120% QD1 ILE 89 - HZ3 TRP 27 6.99 +/- 0.21 1.449% * 1.2386% (0.87 0.02 0.02) = 0.020% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.78, residual support = 13.7: QD2 LEU 31 - HH2 TRP 27 2.72 +/- 0.25 95.654% * 97.3323% (0.76 1.78 13.67) = 99.935% kept QG2 VAL 83 - HH2 TRP 27 5.08 +/- 0.52 3.485% * 1.4271% (1.00 0.02 3.40) = 0.053% QD1 ILE 89 - HH2 TRP 27 6.11 +/- 0.19 0.861% * 1.2406% (0.87 0.02 0.02) = 0.011% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 1.56, residual support = 9.83: QD1 LEU 73 - HH2 TRP 27 3.41 +/- 0.32 74.999% * 95.1273% (1.00 1.56 9.84) = 99.932% kept QG2 VAL 41 - HH2 TRP 27 4.35 +/- 0.59 22.843% * 0.1655% (0.14 0.02 0.02) = 0.053% QD2 LEU 80 - HH2 TRP 27 7.35 +/- 0.36 0.736% * 0.9345% (0.76 0.02 9.40) = 0.010% QG1 VAL 83 - HH2 TRP 27 6.87 +/- 0.50 1.241% * 0.1887% (0.15 0.02 3.40) = 0.003% QD1 LEU 63 - HH2 TRP 27 11.02 +/- 0.40 0.067% * 1.2200% (1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 11.03 +/- 0.86 0.071% * 0.6433% (0.53 0.02 0.02) = 0.001% QD2 LEU 63 - HH2 TRP 27 12.52 +/- 0.94 0.035% * 0.7416% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HH2 TRP 27 15.91 +/- 0.41 0.007% * 0.9791% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 90.5: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 1.09 90.50) = 100.000% kept Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 0.75, residual support = 6.25: HZ2 TRP 87 - HZ2 TRP 27 2.03 +/- 0.07 99.982% * 94.8916% (0.98 0.75 6.25) = 100.000% kept HD21 ASN 28 - HZ2 TRP 27 9.24 +/- 0.82 0.015% * 2.2393% (0.87 0.02 34.60) = 0.000% QE PHE 60 - HZ2 TRP 27 11.91 +/- 0.74 0.003% * 1.7733% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HZ2 TRP 27 18.75 +/- 0.46 0.000% * 0.6437% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 20.95 +/- 0.37 0.000% * 0.4521% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.2, residual support = 90.5: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 90.50) = 100.000% kept Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 6.25: HE1 TRP 87 - HZ2 TRP 27 2.30 +/- 0.42 100.000% *100.0000% (0.92 2.00 6.25) = 100.000% kept Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.524, support = 3.72, residual support = 13.2: T QD2 LEU 31 - HZ2 TRP 27 2.59 +/- 0.18 85.959% * 62.3389% (0.49 3.96 13.67) = 91.018% kept T QG2 VAL 43 - HZ2 TRP 27 3.55 +/- 0.25 14.041% * 37.6611% (0.90 1.30 8.20) = 8.982% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.88, residual support = 11.6: T QD1 ILE 89 - QD PHE 45 2.13 +/- 0.18 99.130% * 97.9986% (0.90 1.88 11.64) = 99.990% kept QG2 VAL 83 - QD PHE 45 4.85 +/- 0.53 0.818% * 1.1595% (1.00 0.02 0.77) = 0.010% QD2 LEU 31 - QD PHE 45 7.67 +/- 0.24 0.052% * 0.8419% (0.73 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 2.9, residual support = 9.4: QD1 ILE 89 - QE PHE 45 2.31 +/- 0.13 69.613% * 62.4671% (0.97 3.17 11.64) = 79.435% kept QG2 VAL 83 - QE PHE 45 2.83 +/- 0.61 30.192% * 37.2851% (0.98 1.86 0.77) = 20.564% kept QD2 LEU 31 - QE PHE 45 6.23 +/- 0.29 0.195% * 0.2479% (0.61 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 17.2: T QG1 VAL 75 - QD PHE 45 2.36 +/- 0.24 99.991% * 99.3501% (1.00 2.96 17.24) = 100.000% kept QD1 LEU 115 - QD PHE 45 11.49 +/- 0.32 0.009% * 0.6499% (0.97 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.00, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.0, residual support = 17.2: T HB VAL 75 - QD PHE 45 3.28 +/- 0.25 98.956% * 97.4506% (0.99 2.00 17.24) = 99.995% kept HG3 LYS+ 74 - QD PHE 45 8.14 +/- 0.18 0.456% * 0.3692% (0.38 0.02 0.02) = 0.002% QG2 ILE 103 - QD PHE 45 8.87 +/- 0.28 0.275% * 0.4788% (0.49 0.02 0.02) = 0.001% QD2 LEU 40 - QD PHE 45 9.72 +/- 0.41 0.172% * 0.6363% (0.65 0.02 0.02) = 0.001% QD1 LEU 67 - QD PHE 45 11.01 +/- 0.20 0.078% * 0.5966% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 13.41 +/- 0.65 0.027% * 0.3355% (0.34 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.63 +/- 0.26 0.034% * 0.1331% (0.14 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 2.74, residual support = 11.1: T QG2 THR 77 - QD PHE 45 2.21 +/- 0.24 98.312% * 94.9008% (0.65 2.74 11.10) = 99.993% kept HB3 LEU 80 - QD PHE 45 4.77 +/- 0.27 1.291% * 0.4019% (0.38 0.02 0.02) = 0.006% QB ALA 88 - QD PHE 45 7.41 +/- 0.12 0.082% * 1.0333% (0.97 0.02 0.02) = 0.001% T HB3 ASP- 44 - QD PHE 45 6.01 +/- 0.16 0.299% * 0.2119% (0.20 0.02 12.31) = 0.001% HB2 LEU 31 - QD PHE 45 11.78 +/- 0.24 0.005% * 0.5633% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 12.21 +/- 0.61 0.004% * 0.6494% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 12.06 +/- 0.47 0.005% * 0.2977% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 15.91 +/- 0.17 0.001% * 0.9288% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 18.85 +/- 0.42 0.000% * 1.0129% (0.95 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.20, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 0.749, residual support = 27.2: QG2 THR 94 - QD PHE 45 3.06 +/- 0.34 91.592% * 89.7232% (0.80 0.75 27.20) = 99.905% kept HG12 ILE 89 - QD PHE 45 4.65 +/- 0.19 8.359% * 0.9222% (0.31 0.02 11.64) = 0.094% HB3 LEU 71 - QD PHE 45 13.33 +/- 0.64 0.015% * 2.9616% (0.99 0.02 0.02) = 0.001% HG3 LYS+ 111 - QD PHE 45 12.50 +/- 0.51 0.023% * 1.1214% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD PHE 45 16.04 +/- 0.96 0.006% * 2.9880% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD PHE 45 16.26 +/- 0.36 0.005% * 2.2835% (0.76 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 17.2: T QG1 VAL 75 - QE PHE 45 2.29 +/- 0.25 99.996% * 99.3041% (0.90 2.31 17.24) = 100.000% kept QD1 LEU 115 - QE PHE 45 12.99 +/- 0.32 0.004% * 0.6959% (0.73 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 90 (1.75, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.586, support = 0.685, residual support = 10.6: HB ILE 89 - QE PHE 45 4.00 +/- 0.24 14.482% * 94.4406% (0.61 0.75 11.64) = 91.125% kept HB VAL 43 - QE PHE 45 2.89 +/- 0.44 85.316% * 1.5584% (0.38 0.02 0.02) = 8.859% kept QD LYS+ 81 - QE PHE 45 8.60 +/- 0.52 0.168% * 1.2816% (0.31 0.02 0.02) = 0.014% HB2 LYS+ 99 - QE PHE 45 13.08 +/- 0.41 0.011% * 1.1545% (0.28 0.02 0.02) = 0.001% HB3 LYS+ 99 - QE PHE 45 13.18 +/- 0.48 0.011% * 0.9244% (0.22 0.02 0.02) = 0.001% QG1 ILE 56 - QE PHE 45 12.79 +/- 0.23 0.013% * 0.6407% (0.15 0.02 0.02) = 0.001% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.67: HB3 MET 96 - QE PHE 45 3.38 +/- 0.25 99.910% * 93.6219% (0.45 2.00 9.67) = 99.999% kept HB VAL 18 - QE PHE 45 12.59 +/- 0.25 0.041% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.92 +/- 0.36 0.022% * 1.7442% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 14.49 +/- 0.37 0.017% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 17.14 +/- 0.52 0.006% * 1.9277% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 18.74 +/- 1.27 0.004% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.222, support = 1.95, residual support = 9.65: T HB2 MET 96 - QE PHE 45 3.66 +/- 0.20 95.579% * 80.6622% (0.22 1.95 9.67) = 99.836% kept HG3 MET 92 - QE PHE 45 6.80 +/- 0.34 2.487% * 3.5770% (0.97 0.02 0.02) = 0.115% HB3 ASP- 76 - QE PHE 45 8.04 +/- 0.34 0.944% * 2.6915% (0.73 0.02 0.02) = 0.033% QG GLN 90 - QE PHE 45 8.75 +/- 0.50 0.558% * 0.8252% (0.22 0.02 0.02) = 0.006% HB2 ASP- 105 - QE PHE 45 11.65 +/- 0.37 0.093% * 3.4215% (0.92 0.02 0.02) = 0.004% HB2 GLU- 29 - QE PHE 45 12.48 +/- 0.37 0.064% * 3.3241% (0.90 0.02 0.02) = 0.003% T HB3 PHE 72 - QE PHE 45 9.99 +/- 0.18 0.241% * 0.6491% (0.18 0.02 0.02) = 0.002% HG2 GLU- 100 - QE PHE 45 16.34 +/- 0.73 0.013% * 2.3977% (0.65 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 16.90 +/- 0.53 0.010% * 1.9501% (0.53 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.83 +/- 1.12 0.011% * 0.5016% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 1.0, residual support = 77.0: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 99.465% * 97.4552% (0.53 1.00 77.06) = 99.986% kept HZ3 TRP 27 - QE PHE 45 5.26 +/- 0.26 0.535% * 2.5448% (0.69 0.02 0.02) = 0.014% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.21, residual support = 77.1: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.999% * 98.1465% (0.65 3.21 77.06) = 100.000% kept HD2 HIS 122 - QE PHE 45 15.88 +/- 0.41 0.001% * 0.8472% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 20.40 +/- 0.79 0.000% * 0.8194% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.72 +/- 0.66 0.000% * 0.1869% (0.20 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 9.67: HB3 MET 96 - QD PHE 45 3.78 +/- 0.21 99.766% * 96.5080% (0.80 2.00 9.67) = 99.999% kept HB VAL 18 - QD PHE 45 11.57 +/- 0.25 0.127% * 0.4111% (0.34 0.02 0.02) = 0.001% HB2 LEU 40 - QD PHE 45 14.56 +/- 0.35 0.033% * 1.2052% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD PHE 45 14.93 +/- 0.52 0.028% * 0.7310% (0.61 0.02 0.02) = 0.000% HB2 LEU 67 - QD PHE 45 14.16 +/- 0.34 0.038% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 18.83 +/- 1.23 0.007% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 26.30 +/- 1.72 0.001% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 1.94, residual support = 9.14: HB2 MET 96 - QD PHE 45 4.55 +/- 0.08 58.545% * 63.5186% (0.87 2.00 9.67) = 94.525% kept HB3 ASP- 76 - QD PHE 45 6.69 +/- 0.26 6.073% * 34.0039% (0.92 1.01 0.02) = 5.249% kept HG3 MET 92 - QD PHE 45 5.00 +/- 0.36 34.818% * 0.2498% (0.34 0.02 0.02) = 0.221% HB2 ASP- 105 - QD PHE 45 11.34 +/- 0.28 0.245% * 0.5317% (0.73 0.02 0.02) = 0.003% HB VAL 70 - QD PHE 45 13.62 +/- 0.32 0.082% * 0.3283% (0.45 0.02 0.02) = 0.001% QG GLN 17 - QD PHE 45 14.31 +/- 0.55 0.063% * 0.2748% (0.38 0.02 0.02) = 0.000% HB2 GLU- 25 - QD PHE 45 13.85 +/- 0.39 0.075% * 0.2036% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 45 13.62 +/- 0.38 0.083% * 0.1826% (0.25 0.02 0.02) = 0.000% HG2 GLU- 100 - QD PHE 45 17.73 +/- 0.73 0.017% * 0.7067% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.61, residual support = 77.1: O T HB3 PHE 45 - QD PHE 45 2.41 +/- 0.05 99.861% * 98.1616% (0.80 4.61 77.06) = 100.000% kept HB VAL 107 - QD PHE 45 7.65 +/- 0.25 0.101% * 0.1996% (0.38 0.02 0.02) = 0.000% HB3 ASP- 86 - QD PHE 45 9.22 +/- 0.26 0.033% * 0.4613% (0.87 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 13.53 +/- 0.47 0.003% * 0.4258% (0.80 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 15.78 +/- 0.40 0.001% * 0.5132% (0.97 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 16.26 +/- 0.42 0.001% * 0.2384% (0.45 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.91, residual support = 77.1: O T HB2 PHE 45 - QD PHE 45 2.39 +/- 0.05 99.881% * 99.1985% (0.97 3.91 77.06) = 100.000% kept HB2 CYS 21 - QD PHE 45 7.46 +/- 0.30 0.114% * 0.2767% (0.53 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 12.83 +/- 0.65 0.005% * 0.5248% (1.00 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.2: HB THR 94 - QD PHE 45 3.89 +/- 0.21 96.355% * 93.8952% (0.69 2.96 27.20) = 99.975% kept QB SER 85 - QD PHE 45 7.61 +/- 0.25 1.847% * 0.8745% (0.95 0.02 0.02) = 0.018% QB SER 48 - QD PHE 45 9.46 +/- 0.17 0.488% * 0.7403% (0.80 0.02 0.02) = 0.004% HA ALA 88 - QD PHE 45 8.43 +/- 0.19 0.976% * 0.1426% (0.15 0.02 0.02) = 0.002% HD2 PRO 52 - QD PHE 45 11.25 +/- 0.52 0.179% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.94 +/- 0.15 0.047% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.90 +/- 0.25 0.015% * 0.8291% (0.90 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.44 +/- 0.39 0.039% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.98 +/- 0.19 0.010% * 0.8745% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.90 +/- 0.33 0.011% * 0.5607% (0.61 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 19.54 +/- 0.27 0.006% * 0.8922% (0.97 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 15.36 +/- 0.28 0.027% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.337, support = 3.59, residual support = 12.2: HA ASP- 44 - QD PHE 45 3.89 +/- 0.22 65.523% * 81.0136% (0.34 3.81 12.31) = 92.874% kept HB THR 77 - QD PHE 45 4.46 +/- 0.35 31.203% * 13.0149% (0.28 0.75 11.10) = 7.105% kept HA SER 85 - QD PHE 45 7.43 +/- 0.20 1.348% * 0.3471% (0.28 0.02 0.02) = 0.008% HA ASP- 86 - QD PHE 45 9.51 +/- 0.15 0.308% * 1.2235% (0.98 0.02 0.02) = 0.007% HA TRP 87 - QD PHE 45 7.36 +/- 0.21 1.472% * 0.1926% (0.15 0.02 0.02) = 0.005% HA LEU 104 - QD PHE 45 14.11 +/- 0.21 0.029% * 1.0426% (0.84 0.02 0.02) = 0.001% HA ILE 103 - QD PHE 45 11.27 +/- 0.19 0.111% * 0.2470% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.45 +/- 0.63 0.004% * 1.2455% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 24.28 +/- 1.40 0.001% * 1.2047% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 26.35 +/- 1.64 0.001% * 0.4685% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 101 (4.88, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.61, residual support = 77.1: HA PHE 45 - QD PHE 45 2.96 +/- 0.10 98.436% * 96.5562% (0.25 4.61 77.06) = 99.993% kept HA MET 92 - QD PHE 45 5.98 +/- 0.17 1.520% * 0.4189% (0.25 0.02 0.02) = 0.007% HA VAL 41 - QD PHE 45 10.89 +/- 0.16 0.041% * 1.3451% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 17.47 +/- 0.35 0.002% * 1.6798% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.9, residual support = 77.1: HN PHE 45 - QD PHE 45 2.40 +/- 0.21 98.328% * 98.5461% (0.45 4.90 77.06) = 99.993% kept HN ASP- 44 - QD PHE 45 4.80 +/- 0.17 1.634% * 0.4019% (0.45 0.02 12.31) = 0.007% HN ALA 110 - QD PHE 45 9.58 +/- 0.54 0.031% * 0.6157% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 11.90 +/- 0.30 0.007% * 0.4363% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.68, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 77.1: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.996% * 97.6566% (0.98 1.00 77.06) = 100.000% kept QD PHE 72 - HZ PHE 45 11.71 +/- 0.16 0.004% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.08 +/- 1.34 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 104 (6.61, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.553, support = 4.19, residual support = 50.8: HN TRP 49 - HD1 TRP 49 1.74 +/- 0.03 81.133% * 35.8279% (0.38 4.62 70.51) = 70.677% kept HN CYSS 50 - HD1 TRP 49 2.23 +/- 0.10 18.867% * 63.9217% (0.98 3.16 3.13) = 29.323% kept HN VAL 83 - HD1 TRP 49 14.69 +/- 0.15 0.000% * 0.2504% (0.61 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 1.92, residual support = 70.5: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 1.92 70.51) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 70.5: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 70.51) = 100.000% kept QD PHE 97 - HZ2 TRP 49 16.98 +/- 0.23 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 24.15 +/- 1.05 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 70.5: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 70.51) = 100.000% kept Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 109 (7.49, 7.18, 125.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 70.5: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 70.51) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 24.07 +/- 0.45 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.08, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 1.06, residual support = 5.58: QG2 VAL 83 - HZ PHE 45 2.93 +/- 0.57 76.975% * 26.3092% (0.99 0.53 0.77) = 55.695% kept QD1 ILE 89 - HZ PHE 45 3.74 +/- 0.26 22.092% * 72.8859% (0.84 1.74 11.64) = 44.284% kept QD2 LEU 31 - HZ PHE 45 6.27 +/- 0.40 0.933% * 0.8049% (0.80 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.71, residual support = 70.5: O T HB2 TRP 49 - HD1 TRP 49 3.92 +/- 0.00 99.556% * 97.6460% (0.65 3.71 70.51) = 99.999% kept HA2 GLY 109 - HD1 TRP 49 10.88 +/- 0.38 0.224% * 0.2262% (0.28 0.02 0.02) = 0.001% HA VAL 75 - HD1 TRP 49 12.26 +/- 0.17 0.107% * 0.4606% (0.57 0.02 0.02) = 0.001% HA ALA 84 - HD1 TRP 49 12.71 +/- 0.15 0.086% * 0.3647% (0.45 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 16.07 +/- 0.39 0.021% * 0.2511% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 23.56 +/- 0.31 0.002% * 0.5908% (0.73 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 23.40 +/- 0.41 0.002% * 0.4606% (0.57 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 3.71, residual support = 70.5: O T HB3 TRP 49 - HD1 TRP 49 3.10 +/- 0.03 99.996% * 99.5656% (0.90 3.71 70.51) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 17.07 +/- 0.28 0.004% * 0.4344% (0.73 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.06, residual support = 17.0: QB ALA 47 - HD1 TRP 49 1.77 +/- 0.02 99.999% * 99.0952% (0.84 4.06 16.99) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 14.98 +/- 0.20 0.000% * 0.4239% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 16.62 +/- 0.33 0.000% * 0.2617% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 17.10 +/- 0.74 0.000% * 0.2191% (0.38 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 3.5: HB3 PRO 52 - HZ2 TRP 49 4.11 +/- 0.04 98.953% * 82.8881% (0.87 0.75 3.50) = 99.983% kept HG2 ARG+ 54 - HZ2 TRP 49 10.27 +/- 0.25 0.414% * 1.7504% (0.69 0.02 0.02) = 0.009% HB3 GLN 90 - HZ2 TRP 49 10.27 +/- 0.57 0.436% * 1.1424% (0.45 0.02 0.02) = 0.006% QB LYS+ 81 - HZ2 TRP 49 12.46 +/- 0.43 0.131% * 0.9564% (0.38 0.02 0.02) = 0.002% QB LYS+ 106 - HZ2 TRP 49 15.27 +/- 0.42 0.038% * 0.8692% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 20.04 +/- 0.40 0.007% * 1.6484% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 21.41 +/- 0.51 0.005% * 1.5455% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 22.24 +/- 0.50 0.004% * 1.8503% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 23.39 +/- 1.09 0.003% * 1.1424% (0.45 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 21.81 +/- 0.30 0.004% * 0.7085% (0.28 0.02 0.02) = 0.000% T HG LEU 123 - HZ2 TRP 49 26.77 +/- 0.50 0.001% * 2.2103% (0.87 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 25.36 +/- 0.25 0.002% * 1.3406% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 29.85 +/- 0.40 0.001% * 1.9474% (0.76 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.14, residual support = 17.0: QB ALA 47 - HZ2 TRP 49 4.17 +/- 0.03 99.853% * 98.0984% (0.69 2.14 16.99) = 99.999% kept QG1 VAL 42 - HZ2 TRP 49 14.77 +/- 0.30 0.051% * 0.7571% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 14.01 +/- 0.84 0.075% * 0.3334% (0.25 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 17.02 +/- 0.32 0.022% * 0.8111% (0.61 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 0.75, residual support = 3.5: HG2 PRO 52 - HH2 TRP 49 2.86 +/- 0.10 99.889% * 73.0242% (0.34 0.75 3.50) = 99.993% kept HG2 MET 92 - HH2 TRP 49 9.34 +/- 0.63 0.092% * 4.9520% (0.87 0.02 0.02) = 0.006% QG GLU- 114 - HH2 TRP 49 12.98 +/- 0.67 0.012% * 4.5712% (0.80 0.02 0.02) = 0.001% HB2 GLU- 79 - HH2 TRP 49 16.84 +/- 0.46 0.002% * 4.1454% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HH2 TRP 49 15.82 +/- 0.65 0.004% * 0.9998% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 27.14 +/- 0.91 0.000% * 1.4235% (0.25 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 35.24 +/- 2.48 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 36.21 +/- 0.38 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 27.85 +/- 1.07 0.000% * 0.8808% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 29.68 +/- 0.53 0.000% * 1.1298% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 3.5: HB3 PRO 52 - HH2 TRP 49 3.65 +/- 0.11 99.591% * 92.8146% (0.87 2.00 3.50) = 99.997% kept HG2 ARG+ 54 - HH2 TRP 49 9.76 +/- 0.28 0.281% * 0.7350% (0.69 0.02 0.02) = 0.002% HB3 GLN 90 - HH2 TRP 49 12.07 +/- 0.62 0.082% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HH2 TRP 49 14.51 +/- 0.46 0.026% * 0.4016% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HH2 TRP 49 16.62 +/- 0.43 0.011% * 0.3650% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 21.46 +/- 0.42 0.002% * 0.6922% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 24.07 +/- 0.51 0.001% * 0.7770% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 23.38 +/- 0.54 0.001% * 0.6490% (0.61 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 27.22 +/- 0.55 0.001% * 0.9281% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 22.64 +/- 0.30 0.002% * 0.2975% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 25.52 +/- 1.07 0.001% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 27.35 +/- 0.25 0.001% * 0.5629% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.14 +/- 0.38 0.000% * 0.8177% (0.76 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.41, residual support = 20.1: O QB PHE 55 - QD PHE 55 2.19 +/- 0.05 99.588% * 94.4022% (0.25 2.41 20.09) = 99.993% kept HD2 ARG+ 54 - QD PHE 55 6.60 +/- 0.76 0.193% * 1.9049% (0.61 0.02 2.63) = 0.004% HD3 PRO 93 - QD PHE 55 6.62 +/- 0.63 0.165% * 1.0713% (0.34 0.02 0.02) = 0.002% HB3 CYSS 53 - QD PHE 55 7.85 +/- 0.58 0.054% * 1.6523% (0.53 0.02 0.02) = 0.001% HD3 PRO 68 - QD PHE 55 20.75 +/- 0.54 0.000% * 0.9693% (0.31 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.71, residual support = 20.1: HA PHE 55 - QD PHE 55 2.52 +/- 0.46 98.891% * 96.2680% (0.84 1.71 20.09) = 99.985% kept HA ALA 110 - QD PHE 55 5.79 +/- 0.61 1.068% * 1.3414% (1.00 0.02 0.47) = 0.015% HA ALA 91 - QD PHE 55 11.03 +/- 0.52 0.022% * 0.2993% (0.22 0.02 0.02) = 0.000% HA VAL 107 - QD PHE 55 11.84 +/- 0.60 0.014% * 0.4586% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 15.05 +/- 0.49 0.003% * 1.2974% (0.97 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 17.69 +/- 0.50 0.001% * 0.3352% (0.25 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.43, 7.32, 132.31 ppm): 14 chemical-shift based assignments, quality = 0.801, support = 0.473, residual support = 0.473: QB ALA 110 - QD PHE 55 3.46 +/- 0.48 99.091% * 71.6893% (0.80 0.47 0.47) = 99.977% kept HB3 LEU 115 - QD PHE 55 8.55 +/- 0.84 0.658% * 1.1679% (0.31 0.02 0.02) = 0.011% QB ALA 61 - QD PHE 55 10.47 +/- 0.38 0.190% * 3.6518% (0.97 0.02 0.02) = 0.010% T QG LYS+ 66 - QD PHE 55 15.07 +/- 0.97 0.021% * 3.5795% (0.95 0.02 0.02) = 0.001% HB3 LEU 67 - QD PHE 55 18.75 +/- 0.93 0.005% * 3.7840% (1.00 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 55 20.23 +/- 0.73 0.003% * 3.0300% (0.80 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 20.53 +/- 1.15 0.003% * 3.1607% (0.84 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 21.34 +/- 0.41 0.002% * 2.7477% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD PHE 55 16.94 +/- 0.43 0.009% * 0.6627% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 55 18.07 +/- 1.17 0.006% * 0.7488% (0.20 0.02 0.02) = 0.000% T HG LEU 67 - QD PHE 55 18.75 +/- 1.09 0.005% * 0.8425% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 20.37 +/- 0.92 0.003% * 1.1679% (0.31 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 21.20 +/- 0.83 0.002% * 1.1679% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 26.39 +/- 1.35 0.001% * 2.5993% (0.69 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 0.0187, residual support = 0.0187: QD2 LEU 115 - QD PHE 55 7.69 +/- 0.74 77.439% * 17.2492% (0.87 0.02 0.02) = 78.571% kept QD1 LEU 63 - QD PHE 55 10.42 +/- 0.68 12.876% * 19.8413% (1.00 0.02 0.02) = 15.027% kept QD2 LEU 63 - QD PHE 55 11.58 +/- 0.79 7.576% * 10.4622% (0.53 0.02 0.02) = 4.662% QD1 LEU 73 - QD PHE 55 17.58 +/- 0.51 0.593% * 19.8413% (1.00 0.02 0.02) = 0.692% T QD2 LEU 80 - QD PHE 55 17.44 +/- 0.55 0.652% * 16.6097% (0.84 0.02 0.02) = 0.637% QD1 LEU 104 - QD PHE 55 18.38 +/- 0.58 0.440% * 12.0611% (0.61 0.02 0.02) = 0.312% QG1 VAL 83 - QD PHE 55 18.69 +/- 0.97 0.424% * 3.9353% (0.20 0.02 0.02) = 0.098% Distance limit 5.30 A violated in 20 structures by 2.19 A, eliminated. Peak unassigned. Peak 126 (3.16, 7.33, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 0.02, residual support = 0.02: HB3 PHE 59 - QE PHE 95 5.28 +/- 0.29 99.654% * 72.5341% (0.99 0.02 0.02) = 99.869% kept HB3 TRP 49 - QE PHE 95 13.65 +/- 0.28 0.346% * 27.4659% (0.38 0.02 0.02) = 0.131% Distance limit 5.18 A violated in 13 structures by 0.17 A, eliminated. Peak unassigned. Peak 128 (2.43, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.85, residual support = 43.9: HB VAL 107 - QE PHE 95 4.04 +/- 0.19 90.448% * 90.6870% (0.28 2.86 43.94) = 99.825% kept T QE LYS+ 112 - QE PHE 95 6.37 +/- 0.31 6.387% * 1.5673% (0.69 0.02 0.02) = 0.122% HB3 PHE 45 - QE PHE 95 7.69 +/- 0.51 2.240% * 1.5673% (0.69 0.02 1.89) = 0.043% T HB3 ASP- 62 - QE PHE 95 9.70 +/- 0.39 0.528% * 1.2918% (0.57 0.02 0.02) = 0.008% HG3 MET 96 - QE PHE 95 10.14 +/- 0.32 0.378% * 0.4515% (0.20 0.02 11.99) = 0.002% HB3 ASP- 86 - QE PHE 95 17.33 +/- 0.30 0.015% * 2.1584% (0.95 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 95 22.03 +/- 0.86 0.004% * 2.2766% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 0.674, residual support = 0.95: QG1 ILE 56 - QE PHE 95 4.18 +/- 0.19 49.587% * 75.6935% (0.53 0.69 0.97) = 97.670% kept HG3 PRO 93 - QE PHE 95 4.28 +/- 0.31 44.125% * 1.5651% (0.38 0.02 0.02) = 1.797% HB3 MET 92 - QE PHE 95 6.31 +/- 0.28 4.218% * 3.3392% (0.80 0.02 0.02) = 0.367% HD2 LYS+ 111 - QE PHE 95 7.83 +/- 0.64 1.527% * 2.8645% (0.69 0.02 0.02) = 0.114% QD LYS+ 106 - QE PHE 95 10.00 +/- 0.76 0.331% * 4.1609% (1.00 0.02 0.02) = 0.036% HB2 LEU 73 - QE PHE 95 11.47 +/- 0.40 0.114% * 3.8495% (0.92 0.02 0.02) = 0.011% QD LYS+ 99 - QE PHE 95 14.84 +/- 0.44 0.025% * 4.1701% (1.00 0.02 0.02) = 0.003% HB2 LEU 123 - QE PHE 95 13.99 +/- 0.57 0.037% * 1.7144% (0.41 0.02 0.02) = 0.002% HB3 LYS+ 99 - QE PHE 95 15.25 +/- 0.39 0.021% * 1.7144% (0.41 0.02 0.02) = 0.001% QD LYS+ 102 - QE PHE 95 16.58 +/- 0.91 0.014% * 0.9284% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.42, residual support = 43.9: QG2 VAL 107 - QE PHE 95 2.20 +/- 0.22 99.314% * 97.2846% (0.69 2.42 43.94) = 99.997% kept QG2 THR 94 - QE PHE 95 5.28 +/- 0.15 0.575% * 0.3998% (0.34 0.02 13.83) = 0.002% HB3 LYS+ 112 - QE PHE 95 7.16 +/- 0.25 0.098% * 0.4399% (0.38 0.02 0.02) = 0.000% HG13 ILE 103 - QE PHE 95 12.07 +/- 0.55 0.004% * 1.1694% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QE PHE 95 12.11 +/- 0.60 0.004% * 0.5255% (0.45 0.02 0.02) = 0.000% T QB ALA 20 - QE PHE 95 12.08 +/- 0.50 0.005% * 0.1808% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 1.28, residual support = 3.29: QD2 LEU 115 - QE PHE 95 4.59 +/- 0.30 47.338% * 56.0467% (0.87 1.50 4.01) = 59.279% kept QD1 LEU 63 - QE PHE 95 4.65 +/- 0.29 44.111% * 41.2279% (1.00 0.96 2.25) = 40.632% kept QD2 LEU 63 - QE PHE 95 6.28 +/- 0.57 8.006% * 0.4533% (0.53 0.02 2.25) = 0.081% QD1 LEU 73 - QE PHE 95 11.37 +/- 0.68 0.206% * 0.8596% (1.00 0.02 0.02) = 0.004% QD1 LEU 104 - QE PHE 95 11.86 +/- 0.46 0.152% * 0.5225% (0.61 0.02 0.02) = 0.002% T QD2 LEU 80 - QE PHE 95 12.57 +/- 0.64 0.109% * 0.7196% (0.84 0.02 0.02) = 0.002% QG1 VAL 83 - QE PHE 95 13.57 +/- 1.02 0.077% * 0.1705% (0.20 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.5, residual support = 4.01: T QD1 LEU 115 - QE PHE 95 3.76 +/- 0.18 98.868% * 97.1001% (0.34 1.50 4.01) = 99.980% kept QB ALA 64 - QE PHE 95 8.62 +/- 0.38 0.732% * 2.1488% (0.57 0.02 0.02) = 0.016% QG1 VAL 75 - QE PHE 95 9.73 +/- 0.89 0.400% * 0.7511% (0.20 0.02 0.02) = 0.003% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.1, residual support = 70.1: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.007% * 96.2813% (0.84 1.10 70.07) = 99.997% kept HN LEU 63 - QD PHE 60 4.84 +/- 0.22 0.992% * 0.3228% (0.15 0.02 11.64) = 0.003% HZ2 TRP 87 - QD PHE 60 14.86 +/- 0.40 0.001% * 1.8765% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 19.88 +/- 0.71 0.000% * 1.5194% (0.73 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 134 (2.96, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.72, residual support = 70.1: O T HB3 PHE 60 - QD PHE 60 2.46 +/- 0.17 99.921% * 98.5266% (0.73 3.72 70.07) = 100.000% kept QE LYS+ 65 - QD PHE 60 9.14 +/- 0.71 0.048% * 0.1278% (0.18 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 12.48 +/- 0.65 0.006% * 0.3840% (0.53 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 10.35 +/- 0.22 0.019% * 0.1126% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 13.40 +/- 0.44 0.004% * 0.0988% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 18.58 +/- 0.51 0.001% * 0.5013% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 17.33 +/- 0.33 0.001% * 0.2489% (0.34 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 138 (0.79, 7.29, 132.36 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 3.86: QD1 ILE 56 - QD PHE 60 3.57 +/- 0.15 99.039% * 93.9720% (0.99 0.75 3.86) = 99.981% kept QD2 LEU 73 - QD PHE 60 8.12 +/- 0.27 0.750% * 2.1118% (0.84 0.02 0.02) = 0.017% HG3 LYS+ 121 - QD PHE 60 13.01 +/- 0.59 0.044% * 1.7367% (0.69 0.02 0.02) = 0.001% T QG1 VAL 41 - QD PHE 60 10.72 +/- 0.49 0.143% * 0.4428% (0.18 0.02 0.02) = 0.001% HG LEU 31 - QD PHE 60 14.51 +/- 0.39 0.023% * 1.7367% (0.69 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.7, residual support = 2.24: QB ALA 64 - QD PHE 60 3.60 +/- 0.11 100.000% *100.0000% (0.95 1.70 2.24) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.1, residual support = 62.6: HN PHE 97 - QD PHE 97 2.81 +/- 0.21 99.894% * 99.3277% (0.97 4.10 62.63) = 100.000% kept HN LEU 115 - QD PHE 97 9.18 +/- 0.31 0.093% * 0.4849% (0.97 0.02 0.02) = 0.000% HN ASP- 113 - QD PHE 97 12.72 +/- 0.34 0.013% * 0.0994% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 22.34 +/- 1.26 0.000% * 0.0880% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (3.70, 7.13, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.623, support = 0.0191, residual support = 0.0191: HA THR 118 - QD PHE 97 6.96 +/- 0.43 68.573% * 16.5844% (0.61 0.02 0.02) = 66.306% kept HA ILE 119 - QD PHE 97 8.31 +/- 0.33 23.760% * 20.8964% (0.76 0.02 0.02) = 28.948% kept HA2 GLY 109 - QD PHE 97 11.75 +/- 0.14 3.078% * 8.4394% (0.31 0.02 0.02) = 1.515% HA ALA 84 - QD PHE 97 12.72 +/- 0.18 1.912% * 13.3093% (0.49 0.02 0.02) = 1.484% HA VAL 75 - QD PHE 97 13.67 +/- 0.29 1.257% * 14.3858% (0.53 0.02 0.02) = 1.054% HD3 PRO 58 - QD PHE 97 13.53 +/- 0.17 1.322% * 7.6024% (0.28 0.02 0.02) = 0.586% HB2 TRP 49 - QD PHE 97 20.83 +/- 0.13 0.098% * 18.7822% (0.69 0.02 0.02) = 0.108% Distance limit 5.09 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 142 (2.98, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.44, residual support = 62.6: O T HB2 PHE 97 - QD PHE 97 2.46 +/- 0.06 98.909% * 97.4912% (0.90 2.44 62.63) = 99.996% kept QE LYS+ 106 - QD PHE 97 6.82 +/- 0.52 0.290% * 0.8440% (0.95 0.02 11.69) = 0.003% QE LYS+ 99 - QD PHE 97 5.87 +/- 0.67 0.764% * 0.1766% (0.20 0.02 0.02) = 0.001% HB3 PHE 60 - QD PHE 97 10.08 +/- 0.95 0.033% * 0.7144% (0.80 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.80 +/- 0.49 0.003% * 0.7739% (0.87 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 62.6: O T HB3 PHE 97 - QD PHE 97 2.35 +/- 0.04 99.983% * 97.9268% (1.00 2.74 62.63) = 100.000% kept HB2 GLU- 100 - QD PHE 97 11.02 +/- 0.66 0.010% * 0.6419% (0.90 0.02 0.02) = 0.000% HB2 GLN 116 - QD PHE 97 12.25 +/- 0.30 0.005% * 0.6907% (0.97 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 15.53 +/- 0.25 0.001% * 0.5197% (0.73 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.73 +/- 0.40 0.001% * 0.2209% (0.31 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 0.987, residual support = 2.49: QG1 VAL 107 - QD PHE 97 3.66 +/- 0.07 99.408% * 93.5561% (0.84 0.99 2.49) = 99.993% kept HG13 ILE 119 - QD PHE 97 8.98 +/- 0.40 0.484% * 0.9329% (0.41 0.02 0.02) = 0.005% HB3 LEU 31 - QD PHE 97 12.56 +/- 0.44 0.063% * 1.0174% (0.45 0.02 0.02) = 0.001% HD3 LYS+ 112 - QD PHE 97 14.62 +/- 0.91 0.027% * 2.2243% (0.98 0.02 0.02) = 0.001% QG1 VAL 24 - QD PHE 97 15.52 +/- 0.85 0.018% * 2.2693% (1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.3, residual support = 17.5: HB2 LEU 104 - QD PHE 97 3.72 +/- 0.04 97.998% * 98.1982% (0.69 3.30 17.45) = 99.987% kept QD1 ILE 119 - QD PHE 97 8.76 +/- 0.82 0.816% * 0.8200% (0.95 0.02 0.02) = 0.007% QG2 VAL 108 - QD PHE 97 8.05 +/- 0.75 1.092% * 0.4561% (0.53 0.02 0.02) = 0.005% HB VAL 75 - QD PHE 97 11.93 +/- 0.54 0.094% * 0.5258% (0.61 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.285, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD PHE 97 3.96 +/- 0.18 47.244% * 63.2846% (0.34 0.02 0.02) = 60.686% kept QG2 THR 118 - QD PHE 97 3.89 +/- 0.34 52.756% * 36.7154% (0.20 0.02 0.02) = 39.314% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 0.0198, residual support = 0.0198: QB ALA 64 - QD PHE 97 8.00 +/- 0.27 95.773% * 85.0969% (1.00 0.02 0.02) = 99.233% kept QB ALA 47 - QD PHE 97 13.49 +/- 0.16 4.227% * 14.9031% (0.18 0.02 0.02) = 0.767% Distance limit 5.50 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 0.0192, residual support = 22.0: HN LEU 115 - QD PHE 59 5.66 +/- 0.26 88.808% * 41.9018% (0.97 0.02 22.91) = 96.068% kept HN ASP- 113 - QD PHE 59 8.23 +/- 0.21 9.490% * 8.5925% (0.20 0.02 0.02) = 2.105% HN PHE 97 - QD PHE 59 11.02 +/- 0.17 1.686% * 41.9018% (0.97 0.02 0.02) = 1.824% HN ALA 12 - QD PHE 59 24.46 +/- 1.83 0.016% * 7.6039% (0.18 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 8 structures by 0.19 A, eliminated. Peak unassigned. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 2.42, residual support = 56.2: HA PHE 59 - QD PHE 59 2.95 +/- 0.13 95.167% * 95.2167% (0.61 2.42 56.19) = 99.957% kept HA ILE 56 - QD PHE 59 4.91 +/- 0.09 4.641% * 0.7856% (0.61 0.02 17.78) = 0.040% HA ASP- 113 - QD PHE 59 8.81 +/- 0.25 0.137% * 1.2924% (1.00 0.02 0.02) = 0.002% HA LEU 123 - QD PHE 59 10.51 +/- 0.29 0.048% * 0.6305% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 16.44 +/- 0.17 0.003% * 1.0371% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 20.96 +/- 0.26 0.001% * 0.8379% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 17.65 +/- 0.28 0.002% * 0.1998% (0.15 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 150 (3.69, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 1.5, residual support = 20.4: T HA ILE 119 - QD PHE 59 4.42 +/- 0.17 94.596% * 95.3149% (1.00 1.50 20.45) = 99.932% kept T HA THR 118 - QD PHE 59 7.38 +/- 0.18 4.408% * 1.2049% (0.95 0.02 6.11) = 0.059% HA2 GLY 109 - QD PHE 59 9.72 +/- 0.15 0.855% * 0.8749% (0.69 0.02 0.02) = 0.008% HB2 TRP 49 - QD PHE 59 16.52 +/- 0.19 0.036% * 1.2485% (0.98 0.02 0.02) = 0.000% HA ALA 84 - QD PHE 59 16.18 +/- 0.23 0.040% * 1.1048% (0.87 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 15.00 +/- 0.30 0.065% * 0.2521% (0.20 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.43, residual support = 56.2: O HB2 PHE 59 - QD PHE 59 2.53 +/- 0.06 99.656% * 97.5736% (0.97 2.43 56.19) = 99.998% kept QB PHE 55 - QD PHE 59 7.12 +/- 0.16 0.204% * 0.6347% (0.76 0.02 0.02) = 0.001% HB3 CYSS 53 - QD PHE 59 8.47 +/- 0.32 0.072% * 0.3723% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 8.99 +/- 0.23 0.050% * 0.5372% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.69 +/- 0.26 0.010% * 0.5705% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.56 +/- 1.00 0.008% * 0.3117% (0.38 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 56.2: O HB3 PHE 59 - QD PHE 59 2.31 +/- 0.03 99.999% * 99.7768% (0.97 2.86 56.19) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.22 +/- 0.20 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.35, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.81, support = 0.0193, residual support = 20.5: HB2 PRO 58 - QD PHE 59 7.29 +/- 0.04 43.966% * 31.0944% (0.99 0.02 37.87) = 54.234% kept HB2 GLN 116 - QD PHE 59 7.08 +/- 0.27 52.364% * 20.2947% (0.65 0.02 0.02) = 42.158% kept HB3 PHE 97 - QD PHE 59 11.10 +/- 0.12 3.548% * 25.1208% (0.80 0.02 0.02) = 3.536% HB2 GLU- 100 - QD PHE 59 20.13 +/- 0.61 0.101% * 16.5055% (0.53 0.02 0.02) = 0.066% HG3 GLU- 25 - QD PHE 59 26.20 +/- 0.45 0.020% * 6.9845% (0.22 0.02 0.02) = 0.006% Distance limit 5.31 A violated in 20 structures by 1.08 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.97, residual support = 17.8: T QG1 ILE 56 - QD PHE 59 2.09 +/- 0.23 99.992% * 97.2312% (0.97 1.97 17.78) = 100.000% kept QD LYS+ 106 - QD PHE 59 12.39 +/- 0.64 0.003% * 0.3481% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 15.41 +/- 0.48 0.001% * 1.0183% (1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 14.85 +/- 0.22 0.001% * 0.8172% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 14.46 +/- 0.45 0.001% * 0.3830% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 13.38 +/- 0.31 0.002% * 0.2020% (0.20 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.588, support = 1.58, residual support = 22.9: HB3 LEU 115 - QD PHE 59 3.13 +/- 0.45 69.342% * 66.7941% (0.65 1.50 22.91) = 88.018% kept HG LEU 115 - QD PHE 59 4.01 +/- 0.81 26.759% * 23.4481% (0.15 2.21 22.91) = 11.924% kept QB ALA 110 - QD PHE 59 5.57 +/- 0.20 1.932% * 0.6172% (0.45 0.02 0.02) = 0.023% QB ALA 61 - QD PHE 59 6.16 +/- 0.14 0.998% * 0.9457% (0.69 0.02 0.94) = 0.018% QG LYS+ 66 - QD PHE 59 6.86 +/- 0.47 0.540% * 1.3286% (0.97 0.02 0.02) = 0.014% HB3 LEU 67 - QD PHE 59 9.86 +/- 0.72 0.063% * 1.1499% (0.84 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 59 9.51 +/- 1.10 0.095% * 0.7243% (0.53 0.02 0.02) = 0.001% QB ALA 120 - QD PHE 59 7.77 +/- 0.11 0.246% * 0.2124% (0.15 0.02 0.02) = 0.001% HG LEU 40 - QD PHE 59 13.05 +/- 0.52 0.011% * 0.8906% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 14.21 +/- 0.80 0.007% * 1.3736% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 15.26 +/- 0.48 0.005% * 0.5167% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 19.89 +/- 1.35 0.001% * 1.3286% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 18.54 +/- 0.88 0.001% * 0.6701% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 156 (1.10, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 2.95, residual support = 20.4: T HG13 ILE 119 - QD PHE 59 2.42 +/- 0.15 99.046% * 94.8913% (0.41 2.95 20.45) = 99.986% kept T QG1 VAL 107 - QD PHE 59 5.56 +/- 0.26 0.728% * 1.3074% (0.84 0.02 0.02) = 0.010% HD3 LYS+ 112 - QD PHE 59 7.31 +/- 1.04 0.225% * 1.5343% (0.98 0.02 0.02) = 0.004% QG1 VAL 24 - QD PHE 59 18.66 +/- 0.86 0.001% * 1.5653% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 19.68 +/- 0.39 0.000% * 0.7018% (0.45 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 0.0195, residual support = 0.0195: QD2 LEU 123 - QD PHE 59 8.66 +/- 0.28 70.267% * 60.0043% (0.98 0.02 0.02) = 86.771% kept HG3 LYS+ 121 - QD PHE 59 10.46 +/- 0.31 22.962% * 22.9752% (0.38 0.02 0.02) = 10.857% kept HB3 LEU 104 - QD PHE 59 12.81 +/- 0.34 6.770% * 17.0205% (0.28 0.02 0.02) = 2.372% Distance limit 5.50 A violated in 20 structures by 2.75 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 22.9: QD2 LEU 115 - QD PHE 59 1.99 +/- 0.17 89.247% * 97.4651% (0.98 3.37 22.91) = 99.957% kept QD1 LEU 63 - QD PHE 59 3.43 +/- 0.27 4.533% * 0.5449% (0.92 0.02 0.48) = 0.028% QD2 LEU 63 - QD PHE 59 3.71 +/- 0.82 6.215% * 0.2014% (0.34 0.02 0.48) = 0.014% QD1 LEU 104 - QD PHE 59 11.55 +/- 0.43 0.003% * 0.4727% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 12.68 +/- 0.65 0.002% * 0.5449% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 15.32 +/- 0.56 0.000% * 0.5697% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 16.61 +/- 0.89 0.000% * 0.2014% (0.34 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.43, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 3.36, residual support = 22.9: T QD1 LEU 115 - QD PHE 59 2.92 +/- 0.42 99.279% * 99.4324% (0.84 3.36 22.91) = 99.999% kept QB ALA 64 - QD PHE 59 7.11 +/- 0.36 0.701% * 0.1093% (0.15 0.02 0.02) = 0.001% QG1 VAL 75 - QD PHE 59 12.78 +/- 1.04 0.020% * 0.4583% (0.65 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 1.5, residual support = 22.9: T HA LEU 115 - QE PHE 59 3.18 +/- 0.39 98.836% * 92.0461% (0.73 1.50 22.91) = 99.985% kept HA GLU- 114 - QE PHE 59 7.25 +/- 0.37 0.753% * 1.6864% (1.00 0.02 0.02) = 0.014% HA CYSS 53 - QE PHE 59 8.56 +/- 0.37 0.347% * 0.2960% (0.18 0.02 0.02) = 0.001% T HA ARG+ 54 - QE PHE 59 11.69 +/- 0.33 0.052% * 0.3345% (0.20 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 17.19 +/- 0.40 0.005% * 1.4661% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 17.87 +/- 0.76 0.004% * 1.6567% (0.98 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 19.16 +/- 0.57 0.003% * 1.1610% (0.69 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 20.65 +/- 0.52 0.002% * 1.3533% (0.80 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.07, residual support = 6.11: T HB THR 118 - QE PHE 59 3.18 +/- 0.31 99.957% * 97.7532% (0.95 2.07 6.11) = 100.000% kept HA ILE 89 - QE PHE 59 12.67 +/- 0.29 0.029% * 0.6063% (0.61 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 16.21 +/- 0.51 0.007% * 0.4482% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 18.82 +/- 0.70 0.003% * 0.6063% (0.61 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 18.74 +/- 0.93 0.003% * 0.4110% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 21.43 +/- 0.53 0.001% * 0.1751% (0.18 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.547, support = 0.23, residual support = 2.09: HB VAL 107 - QE PHE 59 4.89 +/- 0.32 78.149% * 10.2334% (0.80 0.02 0.02) = 52.658% kept HB3 ASP- 62 - QE PHE 59 6.69 +/- 0.49 12.648% * 47.5954% (0.14 0.55 5.23) = 39.639% kept QE LYS+ 112 - QE PHE 59 7.29 +/- 0.57 8.528% * 12.7517% (1.00 0.02 0.02) = 7.160% kept HB3 PHE 45 - QE PHE 59 11.05 +/- 0.33 0.629% * 12.7517% (1.00 0.02 0.02) = 0.528% HB3 ASP- 86 - QE PHE 59 19.64 +/- 0.48 0.020% * 5.7297% (0.45 0.02 0.02) = 0.007% HG2 GLU- 29 - QE PHE 59 22.44 +/- 0.69 0.009% * 7.7515% (0.61 0.02 0.02) = 0.004% QG GLN 32 - QE PHE 59 20.01 +/- 0.60 0.018% * 3.1867% (0.25 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 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 3.67, residual support = 20.5: HG12 ILE 119 - QE PHE 59 3.38 +/- 0.45 98.762% * 95.6713% (0.73 3.67 20.45) = 99.991% kept HB2 ASP- 44 - QE PHE 59 7.89 +/- 0.60 0.813% * 0.7116% (0.99 0.02 0.02) = 0.006% HB3 PHE 72 - QE PHE 59 9.20 +/- 0.46 0.310% * 0.7163% (1.00 0.02 0.02) = 0.002% QG GLU- 15 - QE PHE 59 14.46 +/- 0.96 0.020% * 0.6791% (0.95 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 14.73 +/- 0.69 0.018% * 0.7037% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 11.85 +/- 0.62 0.066% * 0.1790% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 17.25 +/- 0.81 0.007% * 0.7163% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 20.50 +/- 0.67 0.002% * 0.2449% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 22.91 +/- 2.02 0.001% * 0.3777% (0.53 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.01, residual support = 20.4: HG13 ILE 119 - QE PHE 59 2.40 +/- 0.60 91.127% * 97.7504% (0.73 4.01 20.45) = 99.964% kept QG1 VAL 107 - QE PHE 59 3.93 +/- 0.42 8.743% * 0.3530% (0.53 0.02 0.02) = 0.035% HD3 LYS+ 112 - QE PHE 59 8.58 +/- 0.98 0.119% * 0.6346% (0.95 0.02 0.02) = 0.001% QB ALA 20 - QE PHE 59 13.09 +/- 0.49 0.009% * 0.1673% (0.25 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 17.70 +/- 0.84 0.001% * 0.5820% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 18.00 +/- 0.44 0.001% * 0.5127% (0.76 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.769, support = 2.34, residual support = 16.4: T QD2 LEU 115 - QE PHE 59 2.72 +/- 0.14 30.332% * 83.1095% (0.87 2.95 22.91) = 71.113% kept T QD1 LEU 63 - QE PHE 59 2.35 +/- 0.26 69.629% * 14.7064% (0.53 0.86 0.48) = 28.887% kept T QD1 LEU 104 - QE PHE 59 9.89 +/- 0.42 0.014% * 0.6486% (1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QE PHE 59 9.43 +/- 0.25 0.017% * 0.1138% (0.18 0.02 0.02) = 0.000% T QD1 LEU 73 - QE PHE 59 11.53 +/- 0.66 0.006% * 0.3420% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 14.50 +/- 0.66 0.001% * 0.5829% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 15.47 +/- 0.95 0.001% * 0.4967% (0.76 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 22.9: QD1 LEU 115 - QE PHE 59 4.03 +/- 0.25 96.135% * 98.9161% (0.45 2.96 22.91) = 99.973% kept QB ALA 64 - QE PHE 59 7.12 +/- 0.42 3.672% * 0.6690% (0.45 0.02 0.02) = 0.026% QG1 VAL 75 - QE PHE 59 11.88 +/- 1.17 0.192% * 0.4149% (0.28 0.02 0.02) = 0.001% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.0, residual support = 6.11: QG2 THR 118 - QE PHE 59 3.20 +/- 0.21 100.000% *100.0000% (0.80 2.00 6.11) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.28, 7.63, 131.92 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 1.1, residual support = 70.1: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 95.320% * 96.7975% (0.99 1.10 70.07) = 99.975% kept QE PHE 59 - QE PHE 60 4.12 +/- 1.16 4.661% * 0.4929% (0.28 0.02 16.81) = 0.025% HN LYS+ 66 - QE PHE 60 9.31 +/- 0.31 0.019% * 1.3548% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 15.41 +/- 0.35 0.001% * 1.3548% (0.76 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 169 (2.26, 7.63, 131.92 ppm): 10 chemical-shift based assignments, quality = 0.811, support = 1.25, residual support = 3.88: HB2 ASP- 44 - QE PHE 60 3.60 +/- 0.37 80.674% * 20.5917% (0.76 0.62 0.63) = 54.613% kept HB3 PHE 72 - QE PHE 60 4.71 +/- 0.38 18.391% * 75.0402% (0.87 2.00 7.79) = 45.370% kept HG3 MET 92 - QE PHE 60 8.92 +/- 0.80 0.367% * 0.4898% (0.57 0.02 0.02) = 0.006% HG12 ILE 119 - QE PHE 60 9.84 +/- 0.72 0.203% * 0.8480% (0.98 0.02 0.02) = 0.006% HB2 ASP- 105 - QE PHE 60 9.81 +/- 1.13 0.216% * 0.1926% (0.22 0.02 0.02) = 0.001% QG GLU- 15 - QE PHE 60 12.23 +/- 0.92 0.060% * 0.5596% (0.65 0.02 0.02) = 0.001% QG GLN 90 - QE PHE 60 12.97 +/- 1.01 0.039% * 0.7986% (0.92 0.02 0.02) = 0.001% QG GLU- 14 - QE PHE 60 14.15 +/- 1.05 0.035% * 0.6927% (0.80 0.02 0.02) = 0.001% HB2 GLU- 29 - QE PHE 60 16.07 +/- 0.56 0.011% * 0.5942% (0.69 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 20.69 +/- 1.77 0.003% * 0.1926% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.968, support = 0.728, residual support = 1.1: HB VAL 42 - QE PHE 60 5.62 +/- 0.88 21.233% * 82.1598% (1.00 0.75 1.13) = 97.031% kept HB3 PRO 93 - QE PHE 60 4.50 +/- 0.55 69.639% * 0.6105% (0.28 0.02 0.02) = 2.365% HG3 LYS+ 65 - QE PHE 60 10.18 +/- 0.99 1.471% * 2.1909% (1.00 0.02 0.02) = 0.179% HB3 LEU 73 - QE PHE 60 8.73 +/- 0.49 1.474% * 2.1523% (0.98 0.02 0.02) = 0.176% HB3 LYS+ 74 - QE PHE 60 7.81 +/- 0.48 3.782% * 0.5475% (0.25 0.02 0.02) = 0.115% HB2 LYS+ 112 - QE PHE 60 11.08 +/- 0.56 0.322% * 2.0270% (0.92 0.02 0.02) = 0.036% HG3 LYS+ 106 - QE PHE 60 11.22 +/- 1.15 0.316% * 1.8341% (0.84 0.02 0.02) = 0.032% QB LEU 98 - QE PHE 60 10.94 +/- 0.83 0.344% * 1.0688% (0.49 0.02 0.02) = 0.020% T QB ALA 84 - QE PHE 60 9.90 +/- 0.51 0.607% * 0.5475% (0.25 0.02 0.02) = 0.018% HG LEU 98 - QE PHE 60 10.13 +/- 1.06 0.575% * 0.3846% (0.18 0.02 0.02) = 0.012% HG3 LYS+ 33 - QE PHE 60 15.63 +/- 0.42 0.042% * 2.1909% (1.00 0.02 0.02) = 0.005% HD3 LYS+ 121 - QE PHE 60 12.51 +/- 1.13 0.156% * 0.4889% (0.22 0.02 0.02) = 0.004% QB ALA 12 - QE PHE 60 17.90 +/- 1.13 0.023% * 1.6781% (0.76 0.02 0.02) = 0.002% HG3 LYS+ 102 - QE PHE 60 18.27 +/- 1.36 0.017% * 2.1191% (0.97 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 7 structures by 0.32 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.198, support = 0.75, residual support = 3.86: T QD1 ILE 56 - QE PHE 60 4.16 +/- 0.53 99.778% * 81.8172% (0.20 0.75 3.86) = 99.976% kept HG3 LYS+ 121 - QE PHE 60 12.82 +/- 1.26 0.124% * 8.0056% (0.73 0.02 0.02) = 0.012% QD2 LEU 123 - QE PHE 60 13.62 +/- 0.48 0.098% * 10.1772% (0.92 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 0.939, residual support = 1.54: QG1 VAL 42 - QE PHE 60 3.21 +/- 0.87 87.089% * 19.4395% (0.34 0.75 1.13) = 62.738% kept QB ALA 64 - QE PHE 60 4.94 +/- 0.31 12.585% * 79.8792% (0.84 1.26 2.24) = 37.254% kept QB ALA 47 - QE PHE 60 8.40 +/- 0.31 0.326% * 0.6813% (0.45 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 1.73, residual support = 5.51: HB3 PHE 72 - QD PHE 60 5.04 +/- 0.26 44.362% * 69.5893% (0.76 2.19 7.79) = 68.231% kept HB2 ASP- 44 - QD PHE 60 4.88 +/- 0.25 53.129% * 27.0389% (0.87 0.75 0.63) = 31.751% kept HG12 ILE 119 - QD PHE 60 8.93 +/- 0.49 1.435% * 0.2835% (0.34 0.02 0.02) = 0.009% QG GLU- 15 - QD PHE 60 11.92 +/- 0.85 0.277% * 0.7863% (0.95 0.02 0.02) = 0.005% HG2 MET 92 - QD PHE 60 10.35 +/- 0.58 0.594% * 0.1456% (0.18 0.02 0.02) = 0.002% QG GLU- 14 - QD PHE 60 13.86 +/- 0.81 0.105% * 0.6943% (0.84 0.02 0.02) = 0.002% QG GLN 90 - QD PHE 60 14.52 +/- 0.64 0.077% * 0.5710% (0.69 0.02 0.02) = 0.001% QB MET 11 - QD PHE 60 20.24 +/- 2.00 0.014% * 0.7455% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 21.76 +/- 0.95 0.007% * 0.1456% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.87, residual support = 80.1: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.997% * 99.2857% (0.87 2.87 80.13) = 100.000% kept HN ALA 47 - QD PHE 72 13.10 +/- 0.27 0.002% * 0.1987% (0.25 0.02 0.02) = 0.000% HD22 ASN 28 - QD PHE 72 16.65 +/- 0.77 0.001% * 0.5156% (0.65 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 7.79: QD PHE 60 - QD PHE 72 3.22 +/- 0.23 98.558% * 98.5037% (0.76 2.96 7.79) = 99.996% kept HN LYS+ 66 - QD PHE 72 6.81 +/- 0.20 1.237% * 0.2424% (0.28 0.02 0.02) = 0.003% HE3 TRP 27 - QD PHE 72 9.24 +/- 0.30 0.189% * 0.2174% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 17.78 +/- 0.18 0.004% * 0.8640% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 14.62 +/- 0.41 0.012% * 0.1725% (0.20 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.232, support = 1.77, residual support = 8.78: QE PHE 60 - QD PHE 72 3.80 +/- 0.31 92.988% * 39.2604% (0.18 1.89 7.79) = 90.930% kept HN LEU 63 - QD PHE 72 6.04 +/- 0.32 6.763% * 53.7943% (0.80 0.57 18.72) = 9.062% kept HZ2 TRP 87 - QD PHE 72 12.26 +/- 0.43 0.089% * 1.7229% (0.73 0.02 0.02) = 0.004% HN ILE 56 - QD PHE 72 12.79 +/- 0.32 0.067% * 1.6298% (0.69 0.02 0.02) = 0.003% HN LYS+ 111 - QD PHE 72 13.19 +/- 0.41 0.056% * 0.7323% (0.31 0.02 0.02) = 0.001% HD21 ASN 28 - QD PHE 72 16.69 +/- 0.57 0.014% * 2.1279% (0.90 0.02 0.02) = 0.001% HN ALA 84 - QD PHE 72 15.30 +/- 0.25 0.023% * 0.7323% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.17, residual support = 80.1: HN PHE 72 - QD PHE 72 2.56 +/- 0.15 99.980% * 99.8082% (0.98 5.17 80.13) = 100.000% kept HN LEU 104 - QD PHE 72 10.74 +/- 0.27 0.020% * 0.1918% (0.49 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.711, support = 2.3, residual support = 80.1: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.806% * 71.8252% (0.69 2.87 80.13) = 69.436% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.191% * 27.8204% (0.76 1.00 80.13) = 30.564% kept QE PHE 45 - QE PHE 72 10.80 +/- 0.17 0.004% * 0.3544% (0.49 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.941, residual support = 7.78: QD PHE 60 - QE PHE 72 3.33 +/- 0.35 93.192% * 95.4458% (0.76 0.94 7.79) = 99.944% kept HN LYS+ 66 - QE PHE 72 5.31 +/- 0.24 6.709% * 0.7377% (0.28 0.02 0.02) = 0.056% HE3 TRP 27 - QE PHE 72 11.07 +/- 0.34 0.079% * 0.6616% (0.25 0.02 0.02) = 0.001% QD PHE 55 - QE PHE 72 14.16 +/- 0.51 0.018% * 0.5251% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 72 19.38 +/- 0.20 0.003% * 2.6298% (0.99 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 80.1: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 80.13) = 100.000% kept HN ALA 47 - HZ PHE 72 17.05 +/- 0.30 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 21.67 +/- 0.90 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.16, residual support = 80.1: HA PHE 72 - QD PHE 72 2.47 +/- 0.21 99.958% * 99.8174% (0.90 4.16 80.13) = 100.000% kept HA MET 96 - QD PHE 72 9.32 +/- 0.21 0.042% * 0.1826% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.83, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.312, support = 0.0188, residual support = 0.0188: HA PHE 45 - QD PHE 72 9.65 +/- 0.28 86.868% * 9.9133% (0.22 0.02 0.02) = 75.219% kept HA THR 23 - QD PHE 72 15.93 +/- 0.32 4.386% * 28.8048% (0.65 0.02 0.02) = 11.036% kept HA ASP- 78 - QD PHE 72 17.82 +/- 0.17 2.199% * 41.1037% (0.92 0.02 0.02) = 7.896% kept HA LEU 80 - QD PHE 72 16.55 +/- 0.26 3.472% * 12.3802% (0.28 0.02 0.02) = 3.754% HB THR 23 - QD PHE 72 16.88 +/- 0.24 3.075% * 7.7981% (0.18 0.02 0.02) = 2.095% Distance limit 5.50 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 3.37, residual support = 58.4: T HA ALA 64 - QD PHE 72 3.40 +/- 0.14 22.350% * 79.0756% (0.92 3.07 38.89) = 52.635% kept O T HB2 PHE 72 - QD PHE 72 2.75 +/- 0.03 77.611% * 20.4915% (0.20 3.71 80.13) = 47.364% kept QE LYS+ 66 - QD PHE 72 9.98 +/- 0.34 0.034% * 0.1392% (0.25 0.02 0.02) = 0.000% HB3 ASN 35 - QD PHE 72 14.20 +/- 0.45 0.004% * 0.2937% (0.53 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.67, residual support = 80.1: O T HB3 PHE 72 - QD PHE 72 2.38 +/- 0.06 98.866% * 97.5259% (0.98 4.67 80.13) = 99.995% kept HB2 ASP- 44 - QD PHE 72 5.46 +/- 0.51 0.831% * 0.3933% (0.92 0.02 0.02) = 0.003% QG GLU- 15 - QD PHE 72 7.03 +/- 1.11 0.268% * 0.3559% (0.84 0.02 0.02) = 0.001% QG GLU- 14 - QD PHE 72 10.04 +/- 0.84 0.020% * 0.4030% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 11.77 +/- 0.58 0.007% * 0.3696% (0.87 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.19 +/- 0.36 0.003% * 0.2074% (0.49 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 13.90 +/- 0.44 0.003% * 0.1599% (0.38 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 17.15 +/- 0.39 0.001% * 0.4251% (1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.12 +/- 1.54 0.001% * 0.1599% (0.38 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 0.865, residual support = 5.94: T HB VAL 42 - QD PHE 72 2.72 +/- 0.38 98.914% * 82.2611% (0.80 0.87 5.94) = 99.977% kept HB3 LEU 73 - QD PHE 72 7.29 +/- 0.19 0.377% * 1.7247% (0.73 0.02 28.72) = 0.008% HG3 LYS+ 65 - QD PHE 72 7.48 +/- 0.66 0.258% * 1.9019% (0.80 0.02 0.02) = 0.006% HB3 LYS+ 74 - QD PHE 72 7.86 +/- 0.21 0.251% * 1.3447% (0.57 0.02 0.02) = 0.004% QB LEU 98 - QD PHE 72 9.13 +/- 0.23 0.096% * 1.9839% (0.84 0.02 0.02) = 0.002% HG3 LYS+ 33 - QD PHE 72 10.32 +/- 0.43 0.050% * 2.0603% (0.87 0.02 0.02) = 0.001% QB ALA 12 - QD PHE 72 13.64 +/- 1.06 0.010% * 2.3541% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 12.23 +/- 0.81 0.018% * 1.2496% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.45 +/- 0.50 0.016% * 1.1561% (0.49 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.63 +/- 0.56 0.006% * 0.8914% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 16.12 +/- 0.32 0.003% * 1.4406% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.51 +/- 1.04 0.002% * 1.6315% (0.69 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.409, support = 1.49, residual support = 35.0: T QD1 LEU 67 - QD PHE 72 4.18 +/- 0.37 71.701% * 91.4314% (0.41 1.50 35.15) = 99.442% kept QD2 LEU 40 - QD PHE 72 5.29 +/- 0.80 24.890% * 1.3295% (0.45 0.02 0.02) = 0.502% T QD1 ILE 119 - QD PHE 72 9.27 +/- 0.52 0.681% * 1.5601% (0.53 0.02 0.02) = 0.016% HG3 LYS+ 74 - QD PHE 72 7.97 +/- 0.59 1.562% * 0.6602% (0.22 0.02 0.02) = 0.016% HB VAL 75 - QD PHE 72 10.46 +/- 0.59 0.327% * 2.9066% (0.98 0.02 0.02) = 0.014% HB2 LEU 104 - QD PHE 72 9.91 +/- 0.37 0.429% * 0.7394% (0.25 0.02 0.02) = 0.005% QG2 ILE 103 - QD PHE 72 10.41 +/- 0.28 0.317% * 0.9152% (0.31 0.02 0.02) = 0.004% QG2 VAL 108 - QD PHE 72 12.82 +/- 0.52 0.093% * 0.4575% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.29, residual support = 28.7: QD2 LEU 73 - QD PHE 72 4.31 +/- 0.06 83.830% * 98.8988% (0.95 5.29 28.72) = 99.978% kept QG1 VAL 41 - QD PHE 72 6.53 +/- 0.33 7.186% * 0.1099% (0.28 0.02 0.02) = 0.010% QD1 ILE 56 - QD PHE 72 8.82 +/- 0.32 1.199% * 0.3919% (0.99 0.02 0.02) = 0.006% QG1 VAL 43 - QD PHE 72 6.50 +/- 0.19 7.260% * 0.0610% (0.15 0.02 0.02) = 0.005% HG LEU 31 - QD PHE 72 10.72 +/- 0.56 0.376% * 0.3303% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 121 - QD PHE 72 12.47 +/- 0.45 0.148% * 0.2080% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.88, residual support = 38.9: T QB ALA 64 - QD PHE 72 2.23 +/- 0.24 99.981% * 99.9104% (0.80 4.88 38.89) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.91 +/- 0.45 0.019% * 0.0896% (0.18 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.44, residual support = 43.0: T QG2 VAL 70 - QD PHE 72 2.67 +/- 0.28 100.000% *100.0000% (0.65 4.44 43.01) = 100.000% kept Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.05, residual support = 38.9: T HA ALA 64 - QE PHE 72 2.69 +/- 0.15 99.876% * 97.6955% (0.38 4.05 38.89) = 99.999% kept QE LYS+ 66 - QE PHE 72 8.30 +/- 0.38 0.121% * 1.0298% (0.80 0.02 0.02) = 0.001% HB3 ASN 35 - QE PHE 72 15.28 +/- 0.45 0.003% * 1.2747% (0.99 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.25, residual support = 43.0: T HB VAL 70 - QE PHE 72 2.00 +/- 0.33 99.894% * 98.2788% (0.99 4.25 43.01) = 100.000% kept T QG GLN 17 - QE PHE 72 7.90 +/- 0.18 0.052% * 0.4502% (0.97 0.02 0.02) = 0.000% HB2 MET 96 - QE PHE 72 9.17 +/- 0.26 0.025% * 0.3896% (0.84 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 9.49 +/- 0.45 0.022% * 0.0720% (0.15 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.91 +/- 0.72 0.003% * 0.1751% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 13.64 +/- 0.27 0.002% * 0.0720% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 15.60 +/- 0.65 0.001% * 0.1440% (0.31 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.19 +/- 0.37 0.000% * 0.4184% (0.90 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.1: T HB2 LEU 67 - QE PHE 72 2.51 +/- 0.42 98.868% * 93.3029% (0.45 2.96 35.15) = 99.994% kept HB VAL 18 - QE PHE 72 6.23 +/- 0.17 0.604% * 0.3134% (0.22 0.02 2.25) = 0.002% HG2 PRO 68 - QE PHE 72 8.34 +/- 0.41 0.090% * 1.1271% (0.80 0.02 0.02) = 0.001% HB ILE 19 - QE PHE 72 8.56 +/- 0.15 0.091% * 1.0221% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - QE PHE 72 7.79 +/- 0.51 0.192% * 0.2465% (0.18 0.02 0.02) = 0.001% HB2 LEU 115 - QE PHE 72 10.38 +/- 0.60 0.030% * 1.1757% (0.84 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.58 +/- 0.17 0.089% * 0.2465% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 10.96 +/- 0.71 0.023% * 0.9105% (0.65 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.29 +/- 0.28 0.011% * 1.2209% (0.87 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.53 +/- 0.40 0.001% * 0.4344% (0.31 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.1: HB3 LEU 67 - QE PHE 72 2.87 +/- 0.28 97.669% * 88.9298% (0.38 2.96 35.15) = 99.980% kept QB ALA 61 - QE PHE 72 6.38 +/- 0.34 0.969% * 0.8432% (0.53 0.02 0.02) = 0.009% QG LYS+ 66 - QE PHE 72 6.55 +/- 0.53 0.910% * 0.3568% (0.22 0.02 0.02) = 0.004% HG12 ILE 19 - QE PHE 72 8.97 +/- 0.59 0.161% * 1.3386% (0.84 0.02 0.02) = 0.002% QB LEU 98 - QE PHE 72 9.32 +/- 0.24 0.108% * 1.0367% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 74 - QE PHE 72 9.97 +/- 0.20 0.065% * 1.4372% (0.90 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 72 10.43 +/- 0.82 0.060% * 1.4794% (0.92 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 10.68 +/- 0.37 0.043% * 1.2247% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - QE PHE 72 16.34 +/- 0.58 0.004% * 1.5884% (0.99 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.52 +/- 1.12 0.008% * 0.6015% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 16.10 +/- 0.56 0.004% * 1.1637% (0.73 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.1: T QD1 LEU 67 - QE PHE 72 2.23 +/- 0.19 98.079% * 96.6038% (0.41 4.00 35.15) = 99.989% kept QD2 LEU 40 - QE PHE 72 4.77 +/- 0.66 1.771% * 0.5269% (0.45 0.02 0.02) = 0.010% T QD1 ILE 119 - QE PHE 72 7.63 +/- 0.55 0.078% * 0.6184% (0.53 0.02 0.02) = 0.001% HB2 LEU 104 - QE PHE 72 8.66 +/- 0.42 0.032% * 0.2931% (0.25 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 9.84 +/- 0.31 0.015% * 0.3628% (0.31 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 12.08 +/- 0.61 0.005% * 1.1521% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 9.95 +/- 0.60 0.017% * 0.2617% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 12.48 +/- 0.52 0.004% * 0.1813% (0.15 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.682, support = 4.29, residual support = 20.7: HB3 LEU 63 - QE PHE 72 2.61 +/- 0.92 67.101% * 77.4877% (0.73 4.24 18.72) = 92.009% kept QG1 VAL 70 - QE PHE 72 3.16 +/- 0.32 20.699% * 21.7318% (0.18 4.93 43.01) = 7.960% kept QD1 LEU 40 - QE PHE 72 3.66 +/- 0.28 7.016% * 0.1555% (0.31 0.02 0.02) = 0.019% QG1 VAL 18 - QE PHE 72 4.00 +/- 0.14 5.180% * 0.1256% (0.25 0.02 2.25) = 0.012% QG1 VAL 108 - QE PHE 72 13.14 +/- 0.36 0.005% * 0.4994% (0.99 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.58, 6.99, 130.46 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 3.64, residual support = 18.7: QD1 LEU 63 - QE PHE 72 3.23 +/- 0.57 70.782% * 54.7554% (0.98 3.52 18.72) = 77.267% kept QD2 LEU 63 - QE PHE 72 3.87 +/- 0.67 25.736% * 44.2876% (0.69 4.06 18.72) = 22.723% kept QD1 LEU 73 - QE PHE 72 7.55 +/- 0.72 0.683% * 0.3110% (0.98 0.02 28.72) = 0.004% QD1 LEU 104 - QE PHE 72 7.47 +/- 0.58 0.741% * 0.1422% (0.45 0.02 0.02) = 0.002% QG2 VAL 41 - QE PHE 72 6.40 +/- 0.36 1.686% * 0.0556% (0.18 0.02 0.02) = 0.002% QD2 LEU 115 - QE PHE 72 8.11 +/- 0.36 0.348% * 0.2304% (0.73 0.02 0.02) = 0.002% QD2 LEU 80 - QE PHE 72 12.83 +/- 0.43 0.024% * 0.2179% (0.69 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 198 (0.38, 6.99, 130.46 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 4.13, residual support = 38.8: QB ALA 64 - QE PHE 72 2.64 +/- 0.28 74.244% * 99.0993% (0.69 4.14 38.89) = 99.881% kept QG1 VAL 42 - QE PHE 72 3.26 +/- 0.44 25.748% * 0.3395% (0.49 0.02 5.94) = 0.119% QB ALA 47 - QE PHE 72 13.67 +/- 0.23 0.004% * 0.4231% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 13.18 +/- 0.70 0.004% * 0.1380% (0.20 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 43.0: T QG2 VAL 70 - QE PHE 72 2.05 +/- 0.24 100.000% *100.0000% (0.90 4.44 43.01) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.58, residual support = 38.9: T HA ALA 64 - HZ PHE 72 2.89 +/- 0.23 99.807% * 98.3962% (0.65 2.58 38.89) = 99.999% kept QE LYS+ 66 - HZ PHE 72 8.39 +/- 0.54 0.191% * 0.6198% (0.53 0.02 0.02) = 0.001% HB3 ASN 35 - HZ PHE 72 18.27 +/- 0.49 0.002% * 0.9840% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.95, residual support = 43.0: T HB VAL 70 - HZ PHE 72 4.00 +/- 0.15 99.041% * 98.3728% (0.92 3.95 43.01) = 99.996% kept T QG GLN 17 - HZ PHE 72 9.45 +/- 0.25 0.593% * 0.5202% (0.97 0.02 0.02) = 0.003% T HB2 MET 96 - HZ PHE 72 10.56 +/- 0.30 0.306% * 0.2836% (0.53 0.02 0.02) = 0.001% HB2 LYS+ 38 - HZ PHE 72 16.28 +/- 0.34 0.022% * 0.2023% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 15.26 +/- 0.70 0.035% * 0.0832% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.63 +/- 0.43 0.003% * 0.5379% (1.00 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.1: T HB2 LEU 67 - HZ PHE 72 2.98 +/- 0.52 99.074% * 93.3029% (0.45 2.96 35.15) = 99.994% kept HG2 PRO 68 - HZ PHE 72 9.08 +/- 0.38 0.190% * 1.1271% (0.80 0.02 0.02) = 0.002% HB VAL 18 - HZ PHE 72 8.26 +/- 0.15 0.334% * 0.3134% (0.22 0.02 2.25) = 0.001% HB ILE 19 - HZ PHE 72 10.62 +/- 0.17 0.072% * 1.0221% (0.73 0.02 0.02) = 0.001% HB2 LEU 115 - HZ PHE 72 11.65 +/- 0.62 0.040% * 1.1757% (0.84 0.02 0.02) = 0.001% QB GLU- 15 - HZ PHE 72 9.48 +/- 0.59 0.154% * 0.2465% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 11.95 +/- 0.73 0.040% * 0.9105% (0.65 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.43 +/- 0.22 0.082% * 0.2465% (0.18 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.44 +/- 0.32 0.012% * 1.2209% (0.87 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 23.00 +/- 0.45 0.001% * 0.4344% (0.31 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.1: HB3 LEU 67 - HZ PHE 72 3.11 +/- 0.73 96.998% * 88.9298% (0.38 2.96 35.15) = 99.980% kept QG LYS+ 66 - HZ PHE 72 6.52 +/- 0.74 1.959% * 0.3568% (0.22 0.02 0.02) = 0.008% QB ALA 61 - HZ PHE 72 8.08 +/- 0.31 0.643% * 0.8432% (0.53 0.02 0.02) = 0.006% HD3 LYS+ 121 - HZ PHE 72 10.73 +/- 0.84 0.102% * 1.4794% (0.92 0.02 0.02) = 0.002% HG12 ILE 19 - HZ PHE 72 11.07 +/- 0.64 0.103% * 1.3386% (0.84 0.02 0.02) = 0.002% QB LEU 98 - HZ PHE 72 10.99 +/- 0.27 0.088% * 1.0367% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 74 - HZ PHE 72 12.31 +/- 0.22 0.048% * 1.4372% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 12.57 +/- 0.39 0.043% * 1.2247% (0.76 0.02 0.02) = 0.001% QB ALA 12 - HZ PHE 72 16.90 +/- 1.29 0.010% * 0.6015% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 19.23 +/- 0.65 0.003% * 1.5884% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 19.02 +/- 0.63 0.004% * 1.1637% (0.73 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.99, residual support = 35.1: T QD1 LEU 67 - HZ PHE 72 1.94 +/- 0.36 99.776% * 96.6005% (0.41 3.99 35.15) = 99.999% kept QD2 LEU 40 - HZ PHE 72 6.10 +/- 0.55 0.149% * 0.5275% (0.45 0.02 0.02) = 0.001% T QD1 ILE 119 - HZ PHE 72 8.14 +/- 0.70 0.047% * 0.6190% (0.53 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 9.48 +/- 0.49 0.013% * 0.2934% (0.25 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 10.84 +/- 0.37 0.007% * 0.3631% (0.31 0.02 0.02) = 0.000% T HB VAL 75 - HZ PHE 72 14.41 +/- 0.69 0.001% * 1.1532% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 12.40 +/- 0.64 0.006% * 0.2619% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.95 +/- 0.59 0.001% * 0.1815% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 3.17, residual support = 18.7: T HB3 LEU 63 - HZ PHE 72 2.88 +/- 0.74 82.328% * 98.6258% (0.95 3.18 18.72) = 99.944% kept T QG1 VAL 70 - HZ PHE 72 4.37 +/- 0.53 14.430% * 0.2464% (0.38 0.02 43.01) = 0.044% QG1 VAL 18 - HZ PHE 72 5.58 +/- 0.11 2.910% * 0.3196% (0.49 0.02 2.25) = 0.011% QD1 LEU 71 - HZ PHE 72 9.03 +/- 0.69 0.174% * 0.1299% (0.20 0.02 12.92) = 0.000% QD1 LEU 123 - HZ PHE 72 9.24 +/- 0.52 0.149% * 0.1299% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HZ PHE 72 14.82 +/- 0.39 0.008% * 0.5484% (0.84 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.825, support = 2.5, residual support = 18.7: QD2 LEU 63 - HZ PHE 72 3.57 +/- 1.00 58.803% * 42.7011% (0.69 2.60 18.72) = 52.987% kept QD1 LEU 63 - HZ PHE 72 3.71 +/- 0.44 39.880% * 55.8556% (0.98 2.38 18.72) = 47.006% kept QD1 LEU 73 - HZ PHE 72 9.34 +/- 0.85 0.228% * 0.4690% (0.98 0.02 28.72) = 0.002% QD1 LEU 104 - HZ PHE 72 8.42 +/- 0.64 0.442% * 0.2145% (0.45 0.02 0.02) = 0.002% QD2 LEU 115 - HZ PHE 72 8.91 +/- 0.43 0.216% * 0.3474% (0.73 0.02 0.02) = 0.002% QG2 VAL 41 - HZ PHE 72 8.23 +/- 0.40 0.421% * 0.0838% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 15.20 +/- 0.50 0.010% * 0.3286% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.36, residual support = 43.0: T QG2 VAL 70 - HZ PHE 72 3.90 +/- 0.21 100.000% *100.0000% (0.90 4.36 43.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.89, residual support = 65.7: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.89 65.66) = 100.000% kept Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 65.66) = 100.000% kept HE1 TRP 87 - HN ILE 56 21.45 +/- 0.36 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.963% * 97.2747% (0.98 1.00 65.66) = 99.999% kept QD PHE 97 - HE3 TRP 87 9.33 +/- 0.25 0.037% * 1.9804% (1.00 0.02 0.02) = 0.001% HE3 TRP 49 - HE3 TRP 87 22.18 +/- 0.25 0.000% * 0.7449% (0.38 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 65.7: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.984% * 95.7740% (0.99 1.00 65.66) = 100.000% kept HD21 ASN 28 - HH2 TRP 87 12.01 +/- 0.89 0.010% * 1.8943% (0.98 0.02 0.02) = 0.000% QE PHE 60 - HH2 TRP 87 12.98 +/- 1.03 0.006% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 19.24 +/- 0.50 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 22.26 +/- 0.38 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 65.7: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.727% * 97.3925% (0.90 1.00 65.66) = 100.000% kept HN PHE 59 - HN ILE 56 6.75 +/- 0.06 0.272% * 0.0262% (0.01 0.02 17.78) = 0.000% HN HIS 122 - HZ2 TRP 87 21.25 +/- 0.67 0.000% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 22.59 +/- 0.43 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 17.61 +/- 0.17 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 22.26 +/- 0.38 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 6.25: HZ2 TRP 27 - HZ2 TRP 87 2.03 +/- 0.07 99.999% * 99.3931% (0.87 0.75 6.25) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 15.68 +/- 0.57 0.000% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 15.04 +/- 0.39 0.001% * 0.0205% (0.01 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 20.95 +/- 0.37 0.000% * 0.1150% (0.04 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 0.0192, residual support = 0.0192: HD21 ASN 35 - HZ3 TRP 87 11.52 +/- 1.04 58.913% * 11.6802% (0.53 0.02 0.02) = 57.116% kept QE PHE 95 - HZ3 TRP 87 13.46 +/- 0.29 23.797% * 10.8062% (0.49 0.02 0.02) = 21.345% kept HN THR 23 - HZ3 TRP 87 16.22 +/- 0.37 7.623% * 11.6802% (0.53 0.02 0.02) = 7.390% kept HD2 HIS 22 - HZ3 TRP 87 19.15 +/- 1.08 2.982% * 20.4937% (0.92 0.02 0.02) = 5.073% kept HN LEU 67 - HZ3 TRP 87 18.94 +/- 0.39 3.037% * 19.9101% (0.90 0.02 0.02) = 5.019% kept HD1 TRP 49 - HZ3 TRP 87 20.35 +/- 0.21 1.958% * 22.0041% (0.99 0.02 0.02) = 3.577% QD PHE 55 - HZ3 TRP 87 20.91 +/- 0.48 1.690% * 3.4254% (0.15 0.02 0.02) = 0.480% Distance limit 4.45 A violated in 20 structures by 6.10 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.73, residual support = 22.3: HN ASP- 86 - HD1 TRP 87 4.15 +/- 0.06 99.573% * 97.7160% (0.38 3.73 22.33) = 99.997% kept HN GLU- 29 - HD1 TRP 87 11.78 +/- 0.27 0.193% * 1.1182% (0.80 0.02 0.02) = 0.002% HN GLN 30 - HD1 TRP 87 11.51 +/- 0.23 0.221% * 0.4310% (0.31 0.02 0.02) = 0.001% HN VAL 18 - HD1 TRP 87 18.49 +/- 0.33 0.013% * 0.7347% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.24: QD1 LEU 31 - HH2 TRP 87 4.27 +/- 0.07 100.000% *100.0000% (0.80 0.75 2.24) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 2.0, residual support = 3.49: QD2 LEU 98 - HH2 TRP 87 2.47 +/- 0.58 98.614% * 93.8318% (0.53 2.00 3.49) = 99.985% kept QG2 VAL 41 - HH2 TRP 87 6.38 +/- 0.56 0.678% * 1.2951% (0.73 0.02 0.02) = 0.009% QD1 LEU 73 - HH2 TRP 87 6.62 +/- 0.45 0.622% * 0.7996% (0.45 0.02 0.02) = 0.005% QD1 LEU 80 - HH2 TRP 87 11.84 +/- 1.02 0.025% * 0.9383% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HH2 TRP 87 10.21 +/- 0.50 0.042% * 0.2752% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HH2 TRP 87 14.31 +/- 0.87 0.005% * 1.7481% (0.98 0.02 0.02) = 0.000% QD1 LEU 63 - HH2 TRP 87 13.00 +/- 0.38 0.010% * 0.7996% (0.45 0.02 0.02) = 0.000% T QD2 LEU 115 - HH2 TRP 87 17.57 +/- 0.44 0.002% * 0.3123% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 3.49: QD1 LEU 98 - HH2 TRP 87 3.10 +/- 0.45 99.776% * 94.3481% (0.76 0.75 3.49) = 99.995% kept QD2 LEU 104 - HH2 TRP 87 9.36 +/- 0.54 0.164% * 2.3906% (0.73 0.02 0.02) = 0.004% QD1 ILE 19 - HH2 TRP 87 12.76 +/- 0.35 0.027% * 1.8639% (0.57 0.02 0.02) = 0.001% QG2 THR 46 - HH2 TRP 87 14.10 +/- 0.54 0.015% * 0.8209% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 13.68 +/- 0.32 0.017% * 0.5766% (0.18 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 65.7: O T HB2 TRP 87 - HE3 TRP 87 2.59 +/- 0.02 99.999% * 99.3421% (1.00 3.02 65.66) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 17.36 +/- 0.61 0.001% * 0.6579% (1.00 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.836, support = 0.0516, residual support = 0.02: T QD1 ILE 103 - HE3 TRP 87 4.13 +/- 0.42 93.366% * 14.4336% (0.95 0.02 0.02) = 83.570% kept QG2 ILE 103 - HE3 TRP 87 6.62 +/- 0.34 5.731% * 45.6546% (0.28 0.22 0.02) = 16.226% kept QD2 LEU 40 - HE3 TRP 87 9.57 +/- 0.32 0.703% * 2.6722% (0.18 0.02 0.02) = 0.116% QD2 LEU 71 - HE3 TRP 87 14.75 +/- 0.25 0.053% * 13.2354% (0.87 0.02 0.02) = 0.043% QD1 LEU 67 - HE3 TRP 87 13.32 +/- 0.44 0.094% * 3.0196% (0.20 0.02 0.02) = 0.018% HG3 LYS+ 74 - HE3 TRP 87 15.50 +/- 0.32 0.039% * 5.7266% (0.38 0.02 0.02) = 0.014% QG2 ILE 119 - HE3 TRP 87 18.33 +/- 0.39 0.014% * 15.2582% (1.00 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 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 65.7: HA TRP 87 - HD1 TRP 87 4.10 +/- 0.06 99.945% * 99.0876% (0.80 4.15 65.66) = 100.000% kept HA LYS+ 99 - HD1 TRP 87 14.66 +/- 0.38 0.049% * 0.0920% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HD1 TRP 87 22.35 +/- 0.35 0.004% * 0.5753% (0.97 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 23.78 +/- 0.41 0.003% * 0.2451% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.31, residual support = 17.9: T HA VAL 83 - HD1 TRP 87 3.38 +/- 0.08 99.339% * 97.7277% (0.41 4.31 17.92) = 99.997% kept T HA VAL 24 - HD1 TRP 87 7.86 +/- 0.32 0.646% * 0.4137% (0.38 0.02 0.02) = 0.003% T HA LYS+ 38 - HD1 TRP 87 17.17 +/- 0.38 0.006% * 0.9885% (0.90 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 16.39 +/- 0.54 0.008% * 0.4942% (0.45 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 23.04 +/- 0.46 0.001% * 0.3760% (0.34 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.96, residual support = 65.7: O HB2 TRP 87 - HD1 TRP 87 3.81 +/- 0.01 99.991% * 99.4977% (1.00 3.96 65.66) = 100.000% kept T HB2 PHE 60 - HD1 TRP 87 17.92 +/- 0.54 0.009% * 0.5023% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 225 (2.94, 7.75, 128.42 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.6, residual support = 22.3: T HB2 ASP- 86 - HD1 TRP 87 3.26 +/- 0.09 99.881% * 98.0725% (1.00 3.60 22.33) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 11.07 +/- 0.44 0.070% * 0.4560% (0.84 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 13.79 +/- 0.51 0.018% * 0.4371% (0.80 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 15.38 +/- 1.03 0.010% * 0.3964% (0.73 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 13.56 +/- 0.34 0.020% * 0.1215% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 22.65 +/- 0.99 0.001% * 0.5164% (0.95 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.49, residual support = 65.7: O HB3 TRP 87 - HD1 TRP 87 2.68 +/- 0.01 99.894% * 95.8749% (0.25 3.49 65.66) = 99.999% kept HG3 MET 96 - HD1 TRP 87 8.63 +/- 0.67 0.105% * 1.2466% (0.57 0.02 0.02) = 0.001% HG2 GLU- 36 - HD1 TRP 87 18.88 +/- 0.58 0.001% * 1.7631% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 23.50 +/- 0.57 0.000% * 0.4358% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 25.30 +/- 0.46 0.000% * 0.6796% (0.31 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.07, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.21, residual support = 17.9: T QG2 VAL 83 - HD1 TRP 87 1.94 +/- 0.29 98.672% * 98.8146% (0.90 3.21 17.92) = 99.996% kept QD1 ILE 89 - HD1 TRP 87 5.24 +/- 0.15 0.421% * 0.4437% (0.65 0.02 13.57) = 0.002% QD2 LEU 31 - HD1 TRP 87 6.50 +/- 0.31 0.129% * 0.6489% (0.95 0.02 2.24) = 0.001% QG2 VAL 43 - HD1 TRP 87 4.78 +/- 0.30 0.778% * 0.0928% (0.14 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.62, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 1.5, residual support = 17.9: QG1 VAL 83 - HD1 TRP 87 3.94 +/- 0.54 92.083% * 97.8019% (0.73 1.50 17.92) = 99.851% kept T QG2 ILE 89 - HD1 TRP 87 6.12 +/- 0.08 7.880% * 1.6988% (0.95 0.02 13.57) = 0.148% QD1 LEU 104 - HD1 TRP 87 14.85 +/- 0.57 0.037% * 0.4993% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.56, 7.61, 114.70 ppm): 16 chemical-shift based assignments, quality = 0.524, support = 0.747, residual support = 3.48: QD2 LEU 98 - HZ2 TRP 87 3.70 +/- 0.53 85.574% * 84.4550% (0.53 0.75 3.49) = 99.602% kept QD1 LEU 73 - HZ2 TRP 87 5.84 +/- 0.48 7.128% * 1.9191% (0.45 0.02 0.02) = 0.189% QG2 VAL 41 - HZ2 TRP 87 6.32 +/- 0.48 4.292% * 3.1084% (0.73 0.02 0.02) = 0.184% QD1 LEU 80 - HZ2 TRP 87 9.90 +/- 1.05 0.410% * 2.2521% (0.53 0.02 0.02) = 0.013% QD2 LEU 80 - HZ2 TRP 87 8.31 +/- 0.47 0.930% * 0.6605% (0.15 0.02 0.02) = 0.008% QD2 LEU 63 - HZ2 TRP 87 15.15 +/- 0.88 0.023% * 4.1959% (0.98 0.02 0.02) = 0.001% QD1 LEU 63 - HZ2 TRP 87 13.73 +/- 0.39 0.039% * 1.9191% (0.45 0.02 0.02) = 0.001% QD2 LEU 63 - HN ILE 56 10.90 +/- 0.93 0.222% * 0.1821% (0.04 0.02 0.02) = 0.001% QD1 LEU 63 - HN ILE 56 9.40 +/- 0.45 0.390% * 0.0833% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN ILE 56 8.10 +/- 0.12 0.929% * 0.0325% (0.01 0.02 0.02) = 0.000% QD2 LEU 115 - HZ2 TRP 87 18.42 +/- 0.41 0.007% * 0.7497% (0.18 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 56 17.21 +/- 0.53 0.010% * 0.1349% (0.03 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 56 16.98 +/- 0.54 0.012% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 56 16.62 +/- 0.56 0.014% * 0.0833% (0.02 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 56 17.63 +/- 0.55 0.009% * 0.0977% (0.02 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 56 16.70 +/- 0.58 0.013% * 0.0287% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 0.749, residual support = 2.24: QD1 LEU 31 - HZ2 TRP 87 2.52 +/- 0.23 97.666% * 92.4210% (0.15 0.75 2.24) = 99.816% kept QG2 VAL 43 - HZ2 TRP 87 4.90 +/- 0.31 2.329% * 7.1612% (0.45 0.02 0.02) = 0.184% QG2 VAL 43 - HN ILE 56 13.62 +/- 0.23 0.004% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 19.63 +/- 0.36 0.000% * 0.1070% (0.01 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 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 1.86, residual support = 60.9: HA TRP 49 - HE3 TRP 49 4.64 +/- 0.03 80.251% * 55.5437% (0.69 1.97 70.51) = 85.803% kept HA CYSS 50 - HE3 TRP 49 5.98 +/- 0.07 17.506% * 42.0513% (0.87 1.18 3.13) = 14.170% kept HA ALA 47 - HE3 TRP 49 8.74 +/- 0.04 1.789% * 0.6271% (0.76 0.02 16.99) = 0.022% HA1 GLY 109 - HE3 TRP 49 11.33 +/- 0.39 0.385% * 0.6854% (0.84 0.02 0.02) = 0.005% HA VAL 108 - HE3 TRP 49 15.42 +/- 0.39 0.060% * 0.5308% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 21.44 +/- 0.32 0.008% * 0.3994% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 30.62 +/- 0.32 0.001% * 0.1624% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 70.4: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.558% * 23.6887% (1.00 0.02 70.51) = 99.813% kept QE PHE 95 - HE3 TRP 49 12.82 +/- 0.25 0.390% * 8.9104% (0.38 0.02 0.02) = 0.147% HD2 HIS 22 - HE3 TRP 49 20.24 +/- 1.31 0.027% * 23.2713% (0.98 0.02 0.02) = 0.027% HN THR 23 - HE3 TRP 49 21.29 +/- 0.40 0.019% * 9.7604% (0.41 0.02 0.02) = 0.008% HN LEU 67 - HE3 TRP 49 26.57 +/- 0.19 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 33.06 +/- 1.03 0.001% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 20 structures by 0.16 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 0.0192, residual support = 56.1: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 64.148% * 16.7579% (0.84 0.02 70.51) = 79.567% kept QD PHE 55 - HH2 TRP 49 7.55 +/- 0.63 32.165% * 6.8436% (0.34 0.02 0.02) = 16.293% kept QE PHE 95 - HH2 TRP 49 10.83 +/- 0.29 3.496% * 15.3326% (0.76 0.02 0.02) = 3.967% HD2 HIS 22 - HH2 TRP 49 21.74 +/- 1.36 0.058% * 13.7814% (0.69 0.02 0.02) = 0.059% HN THR 23 - HH2 TRP 49 22.24 +/- 0.43 0.047% * 16.0651% (0.80 0.02 0.02) = 0.056% HN LEU 67 - HH2 TRP 49 25.49 +/- 0.31 0.020% * 20.0629% (1.00 0.02 0.02) = 0.030% HE3 TRP 27 - HH2 TRP 49 21.29 +/- 0.20 0.060% * 5.5782% (0.28 0.02 0.02) = 0.025% HD21 ASN 35 - HH2 TRP 49 31.89 +/- 0.98 0.005% * 5.5782% (0.28 0.02 0.02) = 0.002% Distance limit 4.85 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.767, support = 3.15, residual support = 35.2: HA TRP 49 - HD1 TRP 49 4.12 +/- 0.02 27.537% * 46.2666% (0.69 4.38 70.51) = 42.843% kept HA CYSS 50 - HD1 TRP 49 4.14 +/- 0.08 26.751% * 38.1656% (0.87 2.86 3.13) = 34.333% kept HA ALA 47 - HD1 TRP 49 3.79 +/- 0.06 45.546% * 14.9016% (0.76 1.27 16.99) = 22.823% kept HA1 GLY 109 - HD1 TRP 49 9.98 +/- 0.32 0.139% * 0.2568% (0.84 0.02 0.02) = 0.001% HA VAL 108 - HD1 TRP 49 13.62 +/- 0.42 0.021% * 0.1989% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 16.88 +/- 0.32 0.006% * 0.1497% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 27.19 +/- 0.27 0.000% * 0.0608% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.86, residual support = 73.5: HN PHE 95 - QD PHE 95 2.63 +/- 0.15 100.000% *100.0000% (0.61 3.86 73.45) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 240 (5.96, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.44, residual support = 73.5: T HA PHE 95 - QD PHE 95 2.68 +/- 0.11 100.000% *100.0000% (0.98 3.44 73.45) = 100.000% kept Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 241 (4.29, 7.02, 132.19 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 4.62: HA ASP- 44 - QD PHE 95 3.51 +/- 0.32 99.539% * 93.1915% (0.90 2.00 4.62) = 99.997% kept HB THR 77 - QD PHE 95 10.62 +/- 0.44 0.140% * 0.8679% (0.84 0.02 0.02) = 0.001% HA ILE 103 - QD PHE 95 11.11 +/- 0.10 0.113% * 0.7546% (0.73 0.02 0.02) = 0.001% HA SER 85 - QD PHE 95 13.57 +/- 0.22 0.034% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 11.62 +/- 0.23 0.089% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 15.65 +/- 0.16 0.014% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.04 +/- 0.20 0.043% * 0.2056% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 16.02 +/- 0.35 0.012% * 0.3545% (0.34 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 16.23 +/- 0.22 0.011% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.19 +/- 0.50 0.004% * 0.6722% (0.65 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 24.15 +/- 1.13 0.001% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 26.25 +/- 1.57 0.001% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.31 +/- 0.02 100.000% *100.0000% (0.97 3.00 73.45) = 100.000% kept Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.54, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 73.4: O T HB3 PHE 95 - QD PHE 95 2.75 +/- 0.01 99.905% * 99.2275% (0.99 3.31 73.45) = 99.999% kept HG2 GLN 116 - QD PHE 95 8.80 +/- 0.34 0.095% * 0.6045% (1.00 0.02 0.02) = 0.001% HG2 GLU- 25 - QD PHE 95 21.21 +/- 0.56 0.000% * 0.1681% (0.28 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.86, residual support = 43.9: T HB VAL 107 - QD PHE 95 2.60 +/- 0.17 99.537% * 98.6641% (0.92 3.86 43.94) = 99.999% kept HB3 PHE 45 - QD PHE 95 6.82 +/- 0.45 0.352% * 0.2912% (0.53 0.02 1.89) = 0.001% QE LYS+ 112 - QD PHE 95 8.26 +/- 0.31 0.106% * 0.2912% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 95 14.74 +/- 0.39 0.003% * 0.2912% (0.53 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 18.24 +/- 0.67 0.001% * 0.4623% (0.84 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 245 (1.36, 7.02, 132.19 ppm): 16 chemical-shift based assignments, quality = 0.789, support = 0.69, residual support = 4.09: HB3 ASP- 44 - QD PHE 95 4.06 +/- 0.30 69.405% * 59.7301% (0.76 0.75 4.62) = 88.437% kept HB3 PRO 93 - QD PHE 95 4.99 +/- 0.19 21.490% * 24.7155% (1.00 0.24 0.02) = 11.331% kept HB2 LEU 63 - QD PHE 95 6.50 +/- 0.19 4.195% * 1.3483% (0.65 0.02 2.25) = 0.121% HG3 LYS+ 106 - QD PHE 95 8.47 +/- 0.35 0.879% * 1.2641% (0.61 0.02 0.02) = 0.024% QB ALA 84 - QD PHE 95 9.23 +/- 0.22 0.524% * 2.0796% (1.00 0.02 0.02) = 0.023% HB VAL 42 - QD PHE 95 7.93 +/- 0.27 1.293% * 0.6433% (0.31 0.02 1.49) = 0.018% HG LEU 98 - QD PHE 95 9.84 +/- 0.44 0.356% * 2.0114% (0.97 0.02 0.02) = 0.015% HG2 LYS+ 111 - QD PHE 95 8.34 +/- 0.45 1.000% * 0.6433% (0.31 0.02 0.02) = 0.014% HB2 LYS+ 112 - QD PHE 95 9.54 +/- 0.21 0.426% * 1.0145% (0.49 0.02 0.02) = 0.009% HB3 LEU 73 - QD PHE 95 10.76 +/- 0.51 0.215% * 0.7822% (0.38 0.02 0.02) = 0.004% HB3 LEU 80 - QD PHE 95 12.78 +/- 0.36 0.075% * 1.0965% (0.53 0.02 0.02) = 0.002% QB ALA 124 - QD PHE 95 14.84 +/- 0.50 0.031% * 1.8692% (0.90 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 13.04 +/- 0.53 0.067% * 0.6433% (0.31 0.02 0.02) = 0.001% HB2 LEU 31 - QD PHE 95 16.12 +/- 0.39 0.018% * 0.7822% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.63 +/- 0.80 0.016% * 0.8568% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 17.77 +/- 0.25 0.010% * 0.5197% (0.25 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.41, residual support = 43.9: T QG2 VAL 107 - QD PHE 95 2.44 +/- 0.20 99.950% * 98.7399% (0.99 3.41 43.94) = 100.000% kept HG13 ILE 103 - QD PHE 95 10.09 +/- 0.53 0.024% * 0.4682% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 10.89 +/- 0.59 0.015% * 0.5072% (0.87 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 11.43 +/- 0.35 0.010% * 0.2846% (0.49 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.894, support = 1.16, residual support = 2.24: QD1 LEU 63 - QD PHE 95 3.73 +/- 0.23 80.964% * 92.2627% (0.90 1.17 2.25) = 99.697% kept T QD2 LEU 115 - QD PHE 95 5.46 +/- 0.35 9.762% * 1.7479% (0.99 0.02 4.01) = 0.228% QD2 LEU 63 - QD PHE 95 5.49 +/- 0.36 8.598% * 0.5443% (0.31 0.02 2.25) = 0.062% QD1 LEU 73 - QD PHE 95 9.69 +/- 0.67 0.291% * 1.5816% (0.90 0.02 0.02) = 0.006% QD1 LEU 104 - QD PHE 95 10.17 +/- 0.46 0.213% * 1.4730% (0.84 0.02 0.02) = 0.004% QD2 LEU 80 - QD PHE 95 11.47 +/- 0.62 0.100% * 1.7286% (0.98 0.02 0.02) = 0.002% QG1 VAL 83 - QD PHE 95 12.32 +/- 0.99 0.072% * 0.6619% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.645, support = 0.748, residual support = 1.48: T QG1 VAL 42 - QD PHE 95 4.89 +/- 0.21 88.095% * 93.8162% (0.65 0.75 1.49) = 99.706% kept QB ALA 64 - QD PHE 95 7.87 +/- 0.28 5.231% * 2.0347% (0.53 0.02 0.02) = 0.128% T QB ALA 47 - QD PHE 95 8.52 +/- 0.19 3.289% * 2.9555% (0.76 0.02 0.02) = 0.117% HG2 LYS+ 112 - QD PHE 95 8.58 +/- 0.59 3.385% * 1.1936% (0.31 0.02 0.02) = 0.049% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.23, residual support = 10.5: HA ILE 119 - HD2 HIS 122 1.99 +/- 0.05 99.335% * 97.6555% (0.73 3.23 10.49) = 99.997% kept HA THR 118 - HD2 HIS 122 4.59 +/- 0.13 0.663% * 0.4717% (0.57 0.02 2.30) = 0.003% HD3 PRO 58 - HD2 HIS 122 12.60 +/- 0.20 0.002% * 0.2571% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 16.19 +/- 0.30 0.000% * 0.2316% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 20.66 +/- 0.43 0.000% * 0.4717% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 21.05 +/- 0.43 0.000% * 0.3735% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 25.81 +/- 0.26 0.000% * 0.5389% (0.65 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.37, residual support = 66.8: O T HB2 HIS 122 - HD2 HIS 122 3.95 +/- 0.02 99.712% * 98.3749% (0.49 3.37 66.85) = 99.997% kept HA LYS+ 112 - HD2 HIS 122 10.57 +/- 0.35 0.276% * 0.9168% (0.76 0.02 0.02) = 0.003% HB THR 46 - HD2 HIS 122 18.06 +/- 0.46 0.011% * 0.2991% (0.25 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 27.07 +/- 0.51 0.001% * 0.4092% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.73, residual support = 66.8: O T HB3 HIS 122 - HD2 HIS 122 2.88 +/- 0.04 99.458% * 99.1858% (0.97 3.73 66.85) = 99.998% kept QE LYS+ 121 - HD2 HIS 122 6.95 +/- 0.33 0.541% * 0.3790% (0.69 0.02 48.49) = 0.002% HG2 GLN 30 - HD2 HIS 122 21.28 +/- 0.42 0.001% * 0.1228% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 25.96 +/- 0.72 0.000% * 0.3124% (0.57 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.407, support = 0.0191, residual support = 0.0191: HB3 ASP- 105 - HD2 HIS 122 7.15 +/- 0.38 83.476% * 4.4223% (0.34 0.02 0.02) = 74.237% kept QB LYS+ 106 - HD2 HIS 122 11.26 +/- 0.20 5.554% * 8.3868% (0.65 0.02 0.02) = 9.367% kept HB3 PRO 58 - HD2 HIS 122 12.01 +/- 0.31 3.969% * 7.8633% (0.61 0.02 0.02) = 6.276% kept HB ILE 56 - HD2 HIS 122 13.17 +/- 0.16 2.213% * 12.7077% (0.98 0.02 0.02) = 5.656% kept HG3 PRO 68 - HD2 HIS 122 12.89 +/- 0.81 2.649% * 3.2327% (0.25 0.02 0.02) = 1.722% HB ILE 103 - HD2 HIS 122 14.81 +/- 0.41 1.059% * 3.6046% (0.28 0.02 0.02) = 0.768% HB3 LYS+ 38 - HD2 HIS 122 19.72 +/- 0.65 0.199% * 12.9357% (1.00 0.02 0.02) = 0.517% HB3 GLN 30 - HD2 HIS 122 19.82 +/- 0.48 0.190% * 11.9677% (0.92 0.02 0.02) = 0.457% HB2 MET 92 - HD2 HIS 122 19.52 +/- 0.40 0.208% * 10.3811% (0.80 0.02 0.02) = 0.435% QB LYS+ 33 - HD2 HIS 122 19.39 +/- 0.67 0.217% * 5.8124% (0.45 0.02 0.02) = 0.254% HB3 GLN 90 - HD2 HIS 122 21.90 +/- 0.62 0.103% * 6.8209% (0.53 0.02 0.02) = 0.141% HG2 ARG+ 54 - HD2 HIS 122 21.58 +/- 0.27 0.115% * 4.0014% (0.31 0.02 0.02) = 0.092% QB LYS+ 81 - HD2 HIS 122 24.79 +/- 0.39 0.049% * 7.8633% (0.61 0.02 0.02) = 0.077% Distance limit 5.50 A violated in 20 structures by 1.49 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 5.62, residual support = 48.5: HB2 LYS+ 121 - HD2 HIS 122 3.80 +/- 0.30 95.566% * 97.8179% (0.92 5.62 48.49) = 99.991% kept HB2 LEU 123 - HD2 HIS 122 6.50 +/- 0.36 4.187% * 0.1984% (0.53 0.02 30.60) = 0.009% QD LYS+ 65 - HD2 HIS 122 12.54 +/- 0.60 0.087% * 0.3568% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 16.45 +/- 1.17 0.018% * 0.2882% (0.76 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.86 +/- 0.21 0.071% * 0.0582% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 16.08 +/- 0.37 0.018% * 0.2135% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.28 +/- 0.65 0.025% * 0.1049% (0.28 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 19.43 +/- 0.50 0.006% * 0.3763% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 16.99 +/- 0.46 0.013% * 0.1415% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 23.63 +/- 0.67 0.002% * 0.3697% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 18.33 +/- 0.37 0.008% * 0.0746% (0.20 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.74, residual support = 48.5: HB3 LYS+ 121 - HD2 HIS 122 3.92 +/- 0.33 86.757% * 98.0053% (1.00 4.74 48.49) = 99.973% kept HD2 LYS+ 121 - HD2 HIS 122 5.72 +/- 0.39 10.872% * 0.1412% (0.34 0.02 48.49) = 0.018% QD LYS+ 66 - HD2 HIS 122 7.61 +/- 0.70 1.995% * 0.3006% (0.73 0.02 0.02) = 0.007% HG LEU 104 - HD2 HIS 122 11.20 +/- 0.60 0.188% * 0.4131% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HD2 HIS 122 13.14 +/- 0.34 0.067% * 0.3996% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.51 +/- 0.70 0.099% * 0.1151% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 17.56 +/- 0.43 0.012% * 0.3917% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 20.11 +/- 0.95 0.005% * 0.1412% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 19.86 +/- 0.41 0.006% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.174, support = 3.17, residual support = 10.4: QG2 ILE 119 - HD2 HIS 122 3.85 +/- 0.09 79.860% * 84.4718% (0.18 3.20 10.49) = 99.112% kept QD1 LEU 67 - HD2 HIS 122 5.12 +/- 1.01 19.252% * 3.0111% (1.00 0.02 0.54) = 0.852% QD2 LEU 40 - HD2 HIS 122 8.82 +/- 0.42 0.582% * 3.0178% (1.00 0.02 0.02) = 0.026% QG2 ILE 103 - HD2 HIS 122 10.49 +/- 0.37 0.205% * 2.9124% (0.97 0.02 0.02) = 0.009% QD1 ILE 103 - HD2 HIS 122 13.21 +/- 0.54 0.051% * 0.9314% (0.31 0.02 0.02) = 0.001% QD2 LEU 71 - HD2 HIS 122 13.84 +/- 0.41 0.038% * 1.2406% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 74 - HD2 HIS 122 18.03 +/- 0.94 0.008% * 2.7064% (0.90 0.02 0.02) = 0.000% T HB VAL 75 - HD2 HIS 122 19.33 +/- 0.54 0.005% * 1.7085% (0.57 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.53, residual support = 30.6: QD1 LEU 123 - HD2 HIS 122 4.22 +/- 0.16 91.529% * 97.9715% (0.49 4.53 30.60) = 99.961% kept QD2 LEU 123 - HD2 HIS 122 6.86 +/- 0.19 4.950% * 0.4322% (0.49 0.02 30.60) = 0.024% HB3 LEU 104 - HD2 HIS 122 9.15 +/- 0.52 0.956% * 0.7416% (0.84 0.02 0.02) = 0.008% QG1 VAL 70 - HD2 HIS 122 7.95 +/- 0.43 2.204% * 0.2469% (0.28 0.02 0.02) = 0.006% QG1 VAL 18 - HD2 HIS 122 10.97 +/- 0.35 0.307% * 0.1757% (0.20 0.02 0.02) = 0.001% QD1 LEU 71 - HD2 HIS 122 14.68 +/- 0.68 0.055% * 0.4322% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.986, residual support = 2.3: T QG2 THR 118 - HD2 HIS 122 2.99 +/- 0.07 100.000% *100.0000% (0.69 0.99 2.30) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 259 (-1.01, 8.33, 138.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.38, 7.32, 120.14 ppm): 30 chemical-shift based assignments, quality = 0.938, support = 1.24, residual support = 9.84: HB3 LEU 73 - HE3 TRP 27 2.58 +/- 0.23 97.964% * 85.8842% (0.94 1.24 9.84) = 99.992% kept HG3 LYS+ 65 - HN LEU 67 5.62 +/- 0.30 1.062% * 0.2229% (0.15 0.02 0.02) = 0.003% HB3 LYS+ 74 - HE3 TRP 27 6.99 +/- 0.21 0.281% * 0.4510% (0.31 0.02 0.02) = 0.002% HB VAL 42 - HE3 TRP 27 9.48 +/- 0.56 0.045% * 1.4323% (0.97 0.02 0.02) = 0.001% HB2 LEU 80 - HE3 TRP 27 7.42 +/- 0.42 0.228% * 0.2559% (0.17 0.02 9.40) = 0.001% QB LEU 98 - HE3 TRP 27 9.32 +/- 0.52 0.053% * 0.8273% (0.56 0.02 0.02) = 0.001% HB VAL 42 - HN LEU 67 7.97 +/- 0.35 0.133% * 0.2229% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HE3 TRP 27 8.27 +/- 0.23 0.102% * 0.2892% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - HE3 TRP 27 10.83 +/- 0.78 0.020% * 1.4580% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HE3 TRP 27 9.14 +/- 0.83 0.065% * 0.1978% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 106 - HE3 TRP 27 14.79 +/- 0.80 0.003% * 1.1167% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 12.99 +/- 0.34 0.007% * 0.3253% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 17.74 +/- 1.00 0.001% * 1.4323% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 17.96 +/- 1.77 0.001% * 1.2205% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 18.38 +/- 1.28 0.001% * 1.3489% (0.91 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 14.15 +/- 0.35 0.004% * 0.2151% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.08 +/- 1.53 0.004% * 0.1899% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.68 +/- 0.69 0.002% * 0.2269% (0.15 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 14.20 +/- 0.28 0.004% * 0.1287% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 13.29 +/- 1.05 0.007% * 0.0632% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 19.48 +/- 0.79 0.001% * 0.4063% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.02 +/- 0.38 0.001% * 0.1738% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.55 +/- 0.25 0.003% * 0.0702% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 23.91 +/- 0.47 0.000% * 1.2675% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 18.76 +/- 0.34 0.001% * 0.1972% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.61 +/- 0.75 0.003% * 0.0308% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 21.18 +/- 1.25 0.000% * 0.2099% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 16.72 +/- 0.30 0.001% * 0.0506% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 18.92 +/- 0.20 0.001% * 0.0450% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 22.64 +/- 0.68 0.000% * 0.0398% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 162 with multiple volume contributions : 38 eliminated by violation filter : 15 Peaks: selected : 240 without assignment : 29 with assignment : 211 with unique assignment : 183 with multiple assignment : 28 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: QD PHE 59 2.9 QD PHE 97 2.9