Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.8-3.9 1789=86, 2.1/1928=72, 1783/3.0=64, 2.1/1936=59...(26) Violated in 6 structures by 0.02 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.3-3.5 3.6=100 HA LEU 62 - H GLU 67 far 0 60 0 - 5.8-7.2 HA GLU 81 - H GLU 67 far 0 76 0 - 7.9-10.8 HA LYS 80 - H GLU 67 far 0 83 0 - 8.1-10.7 HA GLU 113 - H GLU 67 far 0 96 0 - 8.7-10.4 HD3 PRO 112 - H GLU 67 far 0 100 0 - 9.6-11.7 HA ARG 48 - H GLU 67 far 0 73 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.8-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.90: H ARG 44 + H ALA 43 OK 90 92 100 98 2.4-2.8 716/2.9=60, 123=52, 160/129=32, 579/4.6=29...(16) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.5-2.9 124=91, 4.6/710=40, 125/127=37, 130/128=36...(20) H LEU 62 - H GLU 54 far 0 81 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 99 99 100 99 2.4-2.8 121=91, 1654/722=56, 129/128=30, 4.6/579=26...(16) H ALA 42 + H ARG 44 OK 75 97 85 92 3.8-4.7 579=50, 3.6/128=42, 4.6/121=31, 2.9/720=23...(8) HE21 GLN 71 - H ARG 44 far 2 100 3 - 4.2-10.1 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.98: H ARG 44 + H LEU 45 OK 98 98 100 100 2.5-2.9 122=78, 715/4.6=37, 160/130=36, 709/4.8=26...(21) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.4-2.8 126=98, 665/685=52, 664/684=47, 667/687=45...(17) H LEU 87 - H LEU 45 far 0 87 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + H ARG 46 OK 100 100 100 100 2.4-2.8 125=86, 685/665=48, 684/664=43, 687/667=41...(17) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 3.6-4.3 3.0/663=58, 4.6/126=55, 3.6/1576=40, 3.6/1653=36...(18) Violated in 0 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.91: HA GLU 41 + H ARG 44 OK 91 99 100 92 3.1-4.0 130/124=44, 3.6/579=42, 129/121=39, 52/647=34...(7) HA LEU 87 - H ARG 44 far 0 78 0 - 8.0-10.5 HA ALA 95 - H GLU 54 far 0 53 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.91: HA GLU 41 + H ALA 43 OK 91 92 100 99 3.7-4.6 160/121=69, 5.0/698=57, 5.3/740=43, ~727=33...(9) Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.83: HA GLU 41 + H LEU 45 OK 83 100 100 83 3.5-5.2 160/124=63, 5.4/680=21, 650/7.8=17, 129/8.0=15...(6) HA LEU 87 - H LEU 45 far 0 65 0 - 8.1-10.4 Violated in 14 structures by 0.23 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 2.5-4.1 4.6=82, 2.4/674=81, 2.4/675=80, 101/3.0=75...(14) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.3-2.7 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(13) H ARG 74 - H PHE 47 far 0 63 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 77 80 98 98 4.1-4.7 3.6/121=56, 2.9/579=54, 5.0/716=39, 1579=35...(11) HA LEU 68 - H ARG 44 far 0 72 0 - 5.6-8.9 HA LEU 96 - H GLU 54 far 0 95 0 - 5.7-7.2 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 2.5-2.7 138=96, 762/3.3=48, 763/747=42, 759/1958=30...(11) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.3-2.7 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(13) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.3-3.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H CYS 49 OK 98 100 100 98 2.5-2.7 135=77, 3.3/762=44, 747/763=37, 1958/759=27...(11) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.3 141=100, 3.0/756=34, 4.4/761=32, 773/760=31...(11) Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.6-4.6 143=94, 796/3.0=83, 781/772=53, 4.6/775=50...(14) H GLU 90 - H PHE 50 far 0 76 0 - 9.5-10.7 Violated in 20 structures by 0.47 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.1-2.3 139=98, 756/3.0=34, 761/4.4=32, 760/773=31...(11) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 2.7-3.2 75=92, 81/796=71, 2.5/781=57, 2.2/76=47...(13) HD2 HIS 51 + H HIS 51 OK 95 100 98 98 3.2-4.7 320=71, 4.0/784=50, 4.0/782=49, 69/6.3=22...(11) QE PHE 92 - H HIS 51 far 0 92 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.6-4.6 140=100, 3.0/796=84, 772/781=55, 775/4.6=52...(14) HE22 GLN 64 - H HIS 51 far 0 78 0 - 7.0-10.1 QD PHE 92 - H HIS 51 far 0 71 0 - 7.6-9.0 Violated in 20 structures by 0.40 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.3-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 8.5-9.1 H ALA 63 - H TYR 52 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 4.0-4.2 2.1/791=90, 62=81, 41/2.9=76, 246/1727=53...(14) Violated in 15 structures by 0.01 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.9-2.1 41/2073=83, 4.8=77, 2088/2093=55, 62/4.6=51...(13) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.93: HA HIS 51 + H TYR 52 OK 93 100 100 93 2.1-2.3 3.6=70, 3.0/790=39, 1718/1727=34, 5.2/791=21...(7) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 100 100 100 100 2.2-4.5 69/2.9=74, 4.0/790=67, 4.6/151=66, 320/4.6=52...(9) QD PHE 50 + H TYR 52 OK 92 92 100 100 3.7-4.4 1722/1727=76, 75/4.6=54, ~72=53, 5.9/151=45...(15) QE PHE 92 - H TYR 52 far 0 97 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.3-2.8 154=96, 1707/2.9=65, 4.0/812=38, 813/3.6=37...(13) H HIS 51 - H ALA 55 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.3-2.8 153=100, 2.9/1707=66, 812/4.0=39, 3.6/813=38...(13) Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 96 100 100 96 3.5-3.5 3.6=61, 2.1/1707=50, 2.9/153=35, 2114/818=23...(9) HB THR 56 + H THR 56 OK 94 97 100 96 2.4-3.3 110/3.0=57, 2.1/818=44, 2119=44, ~704=21...(10) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.95: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.7-2.9 2.9=100 HA GLU 53 + H ALA 55 OK 54 60 100 90 3.3-3.5 3.0/810=33, 3905=30, 721/4.6=26, 5.3/808=22...(11) HB THR 56 - H ALA 55 far 0 63 0 - 4.4-5.8 HA THR 56 - H ALA 55 far 0 98 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.4-3.0 2.9=100 HA PRO 126 - H GLY 57 far 0 100 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + H GLY 57 OK 99 100 100 99 4.5-4.7 3.3/822=70, 3.0/2185=63, 4.4/825=51, 5.8/826=44...(9) H GLU 53 + H GLY 57 OK 92 98 100 93 4.4-5.0 2093/823=39, 6.0/822=38, 5.6/2185=38, 6.6/400=30...(7) Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.72: HA GLU 41 + H ARG 44 OK 72 79 100 91 3.1-4.0 3.6/579=44, 130/124=40, 129/121=38, 52/54=35...(7) HA LEU 87 - H ARG 44 far 0 60 0 - 8.0-10.5 HA ALA 95 - H GLU 54 far 0 76 0 - 8.6-9.9 Violated in 8 structures by 0.04 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 4.5-4.8 877/2.9=82, 173/162=69, 883/838=59, 2214/3.2=58...(15) H GLN 64 - H GLN 59 far 0 100 0 - 7.8-8.3 Violated in 2 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.97: H ALA 61 + H GLN 59 OK 97 98 100 99 4.3-4.7 172/4.7=52, 872/3.5=52, 173/161=48, 2213/3.2=40...(17) H ARG 123 - H GLN 59 far 0 99 0 - 8.8-10.0 Violated in 20 structures by 0.30 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 2.7-3.7 165=98, 829/835=77, 1.7/164=77, 3.9/837=76...(13) H GLY 57 - H GLN 59 far 0 97 0 - 5.8-6.2 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.6-8.7 H LEU 122 - H GLN 59 far 0 87 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.6-4.3 1.7/165=88, 3.5/835=78, 3.9/837=78, 867/2.9=66...(16) QD PHE 92 - H GLN 59 far 0 99 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 2.7-3.7 163=78, 835/829=70, 837/3.9=68, 164/1.7=66...(13) H ALA 116 - HE21 GLN 59 far 2 97 3 - 5.1-8.7 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 57 - HE22 GLN 59 far 0 100 0 - 5.7-10.0 H LEU 122 - HE22 GLN 59 far 0 71 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.6-4.3 165/1.7=82, 164=82, 835/3.5=72, 837/3.9=72...(16) H ALA 116 + HE22 GLN 59 OK 91 97 95 99 4.1-7.7 2.9/856=75, ~850=52, ~1658=47, 978/857=40...(12) Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.92: HA3 GLY 57 + H GLN 59 OK 92 92 100 100 3.5-4.6 1.8/831=88, 3.7/832=66, 3.7/834=62, 2130=50...(7) Violated in 1 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.9-4.2 175=93, 177/172=76, 877/3.6=63, 882/1671=60...(15) H GLN 64 - H GLU 60 far 0 78 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 100 2.7-2.9 174=87, 891/2250=37, 2252/862=36, 2.9/1671=35...(13) Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.6-2.8 177=100, 882/2.9=55, 176/178=47, 175/172=35...(19) H GLN 64 - H ALA 61 far 0 100 0 - 4.8-5.2 H LEU 93 - H ALA 61 far 0 98 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.7-2.9 172=99, 2250/891=42, 1671/2.9=39, 862/4.1=38...(13) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.9-4.2 171=77, 172/177=72, 3.6/877=61, 1671/882=60...(15) Violated in 3 structures by 0.01 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.4-2.6 179=51, 178/177=45, 899/883=43, 901/885=39...(17) H THR 56 - H LEU 62 far 0 92 0 - 8.0-8.9 H ALA 117 - H LEU 62 far 0 60 0 - 8.2-9.1 H HIS 51 - H LEU 62 far 0 99 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: H ALA 61 + H LEU 62 OK 100 100 100 100 2.6-2.8 173=84, 2.9/882=50, 178/176=42, 172/175=31...(18) H GLY 94 - H LEU 62 far 0 92 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.90: H ALA 61 + H ALA 63 OK 90 99 100 91 3.8-4.1 177/176=51, 3.6/389=42, 2213/897=20, 6.7/899=12...(11) Violated in 20 structures by 0.74 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 99 100 100 99 2.4-2.6 176=72, 177/178=35, 883/899=34, 885/901=30...(16) H GLN 64 + H ALA 63 OK 95 99 100 96 2.5-2.9 180=69, 911/900=43, 201/202=18, 907/895=18...(19) H LEU 93 - H ALA 63 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.96: H ALA 63 + H GLN 64 OK 96 99 100 97 2.5-2.9 900/911=54, 179=48, 202/201=28, 895/907=24...(19) H HIS 51 - H GLN 64 far 0 97 0 - 8.5-9.4 H THR 56 - H GLN 64 far 0 83 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.4-2.7 201=75, 1698/1697=40, 931/909=35, 2348/910=34...(20) H ARG 66 - H GLN 64 far 0 65 0 - 4.3-4.8 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 7 97 8 - 4.6-6.6 HA THR 56 + HE22 GLN 64 far 0 65 0 - 6.3-8.4 HA ALA 55 + HE22 GLN 64 far 0 100 0 - 9.9-11.8 Violated in 20 structures by 1.44 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.62: HA ALA 61 + HE21 GLN 64 OK 62 63 100 99 2.6-4.8 2349/3.5=59, 2329/912=54, 2330/4.6=43, 5.9/916=33...(14) HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.6-6.8 Violated in 10 structures by 0.13 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + H LEU 62 OK 96 96 100 100 3.6-4.9 2.2/187=71, 147/888=65, 1852/3.0=59, 2395/887=54...(12) HE22 GLN 59 - H LEU 62 far 5 90 5 - 5.1-7.5 H LEU 96 - H LEU 62 far 0 100 0 - 8.2-10.1 Violated in 6 structures by 0.09 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.86: QE PHE 92 + H LEU 62 OK 86 99 88 100 3.9-5.8 2.2/186=76, 166/888=67, 162/1661=47, 110/875=46...(14) HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.0-10.7 Violated in 17 structures by 0.45 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.9-4.0 2339/912=77, 908/3.5=74, 388/1.7=67, 3.0/396=62...(16) H LEU 62 + HE21 GLN 64 OK 33 97 35 99 4.9-6.5 3.6/185=60, 880/3.5=58, 879/912=45, 1774/919=42...(12) Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 4.3-10.8 H ALA 42 - HE22 GLN 71 far 0 100 0 - 6.2-12.9 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 6.8-11.9 Violated in 20 structures by 5.64 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 6 57 10 - 3.1-8.5 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 7.2-11.6 Violated in 18 structures by 2.16 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.4-2.9 225=99, 2341/3.1=48, 2622/271=31, 2626/272=30...(13) QE PHE 47 - H GLN 71 far 0 87 0 - 5.7-8.4 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: H CYS 69 + H ARG 70 OK 95 96 100 99 2.3-2.8 198=84, 986/2544=34, 984/4.7=34, 8235/992=32...(17) H LEU 65 - H ARG 70 far 0 63 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.90: H GLU 67 + H ARG 70 OK 90 99 98 93 4.3-5.2 3.0/196=65, 199/194=30, 3164/992=18, 956/7.8=16...(11) QE PHE 47 - H ARG 70 far 2 95 3 - 4.7-6.7 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 6.8-10.9 HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.5-10.4 Violated in 19 structures by 0.32 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.95: HA GLU 67 + H ARG 70 OK 95 97 100 98 3.2-4.1 3.0/195=58, 220/222=47, 2593/2599=35, 2591/2597=33...(11) Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 100 2.3-2.8 194=90, 4.7/986=37, 4.7/984=37, 992/8235=27...(17) H LEU 73 - H CYS 69 far 0 89 0 - 5.3-7.2 H GLU 41 - H CYS 69 far 0 96 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + H CYS 69 OK 97 99 100 98 3.4-4.5 963/959=54, 195/194=43, 3.6/8158=40, 956/4.7=32...(15) QE PHE 47 + H CYS 69 OK 87 95 93 100 2.4-5.0 91=70, 2.2/200=60, 2.2/86=49, 311/986=47...(12) HZ2 TRP 72 - H CYS 69 far 0 89 0 - 6.2-11.5 HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.7-10.5 Violated in 1 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.0-4.4 2.2/91=72, 96=69, 301/4.1=51, 3.8/86=45...(14) Violated in 1 structures by 0.01 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.4-2.7 181=83, 909/931=45, 1697/934=41, 910/2348=40...(20) H LEU 62 - H LEU 65 far 0 93 0 - 4.6-5.1 H LEU 93 - H LEU 65 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.7-4.0 180/201=78, 2.9/934=71, 3.6/203=65, 2311/2315=44...(16) H HIS 51 - H LEU 65 far 0 89 0 - 7.5-8.5 H GLU 90 - H LEU 65 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.91: HA LEU 62 + H LEU 65 OK 91 92 100 99 3.1-3.6 2368/936=48, 2369/937=45, 3.6/202=44, 2293=37...(16) HA ARG 66 - H LEU 65 far 0 100 0 - 5.2-5.5 HA GLU 113 - H LEU 65 far 0 100 0 - 7.7-9.1 HD3 PRO 112 - H LEU 65 far 0 97 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.4-3.5 3.6=100 HA ALA 63 + H LEU 65 OK 96 97 100 100 3.8-4.4 2.1/934=67, 3.6/201=60, 3.0/202=50, 4.8/203=38...(18) HA TYR 52 - H LEU 65 far 0 97 0 - 7.1-8.2 HA PHE 50 - H LEU 65 far 0 60 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.8-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.4-9.9 HA ALA 116 - H LEU 65 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 100 3.9-5.2 3665=80, 2330/931=62, 2349/2352=60, 2329/2340=48...(13) Violated in 8 structures by 0.17 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.98: H GLN 64 + H ARG 66 OK 98 100 100 99 4.3-4.8 3.6/2319=55, 181/4.6=54, 2390/943=39, 3.0/213=20...(17) H LEU 62 - H ARG 66 far 0 93 0 - 5.6-7.0 H LEU 93 - H ARG 66 far 0 100 0 - 8.9-10.0 Violated in 20 structures by 0.24 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.4-2.7 210=96, 952/941=53, 953/942=34, 954/943=24...(19) QE PHE 47 + H ARG 66 OK 28 83 38 90 3.7-4.9 316/944=28, 315/943=26, 2397/946=24, 319/947=24...(12) HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.98: H ARG 66 + H GLU 67 OK 98 99 100 99 2.4-2.7 209=77, 941/952=54, 942/953=34, 943/954=25...(19) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 40 92 48 93 3.3-5.1 2368/946=32, 203/4.6=28, 2369/947=27, 4.8/2319=25...(13) HA GLU 113 - H ARG 66 far 0 100 0 - 6.7-8.0 HD3 PRO 112 - H ARG 66 far 0 97 0 - 7.8-9.4 HA LYS 80 - H ARG 66 far 0 99 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 7.0-8.8 HA GLN 59 - H ARG 66 far 0 73 0 - 7.7-8.4 HA ALA 116 - H ARG 66 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 2 out of 5 assignments used, quality = 0.97: HA ALA 63 + H ARG 66 OK 96 100 100 96 3.5-4.2 2319=66, 3.6/208=41, 2422/940=27, 2421/2439=21...(12) HA GLN 64 + H ARG 66 OK 37 90 43 96 4.2-4.9 3.0/208=47, 214/210=38, 5.4/2319=25, 6.2/943=20...(18) HD2 PRO 112 - H ARG 66 far 0 60 0 - 7.8-9.3 HA TYR 52 - H ARG 66 far 0 100 0 - 9.3-10.5 HA ARG 74 - H ARG 66 far 0 63 0 - 9.9-11.6 Violated in 12 structures by 0.04 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 5 assignments used, quality = 0.92: HA GLN 64 + H GLU 67 OK 89 99 100 91 3.2-3.7 2454/950=38, 2466/951=35, 2453/2468=35, 6.2/954=18...(12) HA ALA 63 + H GLU 67 OK 25 97 35 74 4.3-5.3 2319/210=42, 2422/949=23, 2421/2434=16, 2418/4.5=15...(9) HA ARG 74 - H GLU 67 far 0 83 0 - 8.8-10.2 HD2 PRO 112 - H GLU 67 far 0 81 0 - 9.5-11.6 HA PHE 50 - H GLU 67 far 0 60 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.84: H LEU 68 + H GLU 67 OK 84 85 100 99 2.3-2.8 963=80, 973/3.3=46, 2477/950=29, 2534/956=28...(16) H LEU 89 - H GLU 67 far 0 73 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.6-7.2 HA ARG 46 - H GLN 71 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.48: HA GLU 67 + H GLN 71 OK 48 89 55 99 4.3-5.7 2481=79, 196/222=57, 2591/273=37, 5.4/2516=37...(9) HA3 GLY 39 - H GLN 71 far 0 90 0 - 8.8-12.4 Violated in 19 structures by 0.82 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.92: H ARG 70 + H GLN 71 OK 92 95 100 98 2.4-2.9 3.3/276=51, 4.6=44, 196/220=28, 2607/285=27...(18) H LEU 73 - H GLN 71 far 7 89 8 - 4.3-5.2 H GLU 41 - H GLN 71 far 0 96 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.1-2.6 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(20) H ARG 103 - H GLU 99 far 0 98 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + H ILE 100 OK 100 100 100 100 2.1-2.6 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(20) H GLU 99 - H ARG 103 far 0 99 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.4-2.9 193=94, 3.1/2341=47, 271/2622=30, 2628/2626=29...(13) H TYR 52 - H ILE 100 far 0 73 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 9 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 90 93 100 97 2.3-2.9 315=66, 750/228=28, 4.6/229=24, 289/291=23...(16) H VAL 104 + H ARG 103 OK 86 88 100 98 2.3-2.6 486=70, 3569/3568=28, 738/244=23, 4.7/3566=21...(19) H ARG 70 - H TRP 72 far 7 90 8 - 3.9-4.9 H ARG 124 - H ILE 100 far 0 60 0 - 4.6-9.1 H GLU 41 - H TRP 72 far 0 92 0 - 5.4-8.5 H VAL 104 - H ILE 100 far 0 83 0 - 5.7-6.1 H ARG 124 - H ARG 103 far 0 65 0 - 6.3-11.0 H GLY 121 - H ARG 103 far 0 88 0 - 9.8-10.8 H GLY 121 - H ILE 100 far 0 83 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.8-3.6 1.8/229=74, 2640=69, 750/315=39, 2633/1652=33...(18) QB TYR 52 - H ILE 100 far 0 75 0 - 7.7-8.7 HB2 ASP 37 - H TRP 72 far 0 71 0 - 10.0-14.0 Violated in 3 structures by 0.01 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: HB2 TRP 72 + H TRP 72 OK 98 100 100 98 2.2-3.6 1.8/228=69, 3.9=62, 2646/315=32, 2635/1652=24...(16) QD ARG 123 - H ILE 100 far 0 90 0 - 4.9-7.9 QD ARG 123 - H ARG 103 far 0 94 0 - 7.8-10.1 Violated in 2 structures by 0.03 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.95: H ALA 102 + H ARG 103 OK 95 98 100 97 2.4-2.8 458=66, 2.9/242=52, 3.6/244=33, ~3558=14...(18) H ALA 102 - H ILE 100 far 12 96 13 - 3.9-4.5 H GLY 106 - H ARG 103 far 0 99 0 - 4.5-5.1 H LEU 84 - H TRP 72 far 0 63 0 - 8.0-10.0 H GLY 106 - H ILE 100 far 0 97 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 5 assignments used, quality = 0.94: H GLN 101 + H ILE 100 OK 94 95 100 99 2.2-2.3 454=84, 474/3.0=34, 3494/3495=26, 3535/3532=24...(20) H GLN 101 - H ARG 103 far 0 92 0 - 3.9-4.1 H GLY 127 - H ILE 100 far 0 83 0 - 5.5-15.5 H GLY 127 - H ARG 103 far 0 79 0 - 5.6-17.3 H LEU 68 - H TRP 72 far 0 90 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 3 out of 19 assignments used, quality = 0.99: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 1.8-2.1 2.1/3495=44, 1617/3.0=43, 1674=42, 3.2/233=36...(27) QQG VAL 104 + H ARG 103 OK 53 81 68 97 3.2-4.2 3.2/486=40, 3578/3.0=28, 3.5/495=25, 1586/3.6=21...(20) QD2 LEU 122 + H ARG 103 OK 24 73 48 69 3.4-4.9 2.1/3994=26, 4008/3560=15, 3556/3566=15, 3543/3568=11...(11) QD1 LEU 122 - H ARG 103 poor 17 75 23 - 3.5-4.2 QD1 ILE 100 - H ILE 100 far 7 97 8 - 3.8-4.0 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.0-4.3 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.1-7.2 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.6-7.2 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.7-6.1 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.0-5.9 QG2 ILE 100 - H ARG 103 far 0 96 0 - 5.0-5.3 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.1-8.9 QD2 LEU 118 - H ARG 103 far 0 70 0 - 6.2-9.5 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.3-9.5 QG2 VAL 77 - H TRP 72 far 0 89 0 - 7.2-9.2 QD2 LEU 118 - H ILE 100 far 0 73 0 - 8.1-11.4 QG1 VAL 88 - H TRP 72 far 0 77 0 - 8.8-10.4 QG1 VAL 77 - H TRP 72 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 2.3-3.5 3490=70, 1.8/3492=62, 2.9/3495=52, 424/3.0=50...(22) HG13 ILE 100 - H ARG 103 far 0 98 0 - 4.9-6.4 HG3 LYS 80 - H TRP 72 far 0 89 0 - 7.9-12.7 Violated in 4 structures by 0.01 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - H ARG 103 poor 20 89 23 - 5.0-6.1 QD1 LEU 96 - H ILE 100 far 14 92 15 - 5.3-5.8 Violated in 8 structures by 0.05 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 14 assignments used, quality = 1.00: HB ILE 100 + H ILE 100 OK 99 100 100 99 3.6-3.7 3495=49, 2.9/233=37, 2.1/1674=36, 3494/231=32...(23) HG2 ARG 103 + H ARG 103 OK 74 87 88 97 2.0-3.8 1.8/3562=38, 2.9/3568=35, 2.9/3566=34, 2.5/3560=23...(19) HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.2-6.3 HB3 ARG 124 - H ILE 100 far 0 87 0 - 4.7-11.6 HB ILE 100 - H ARG 103 far 0 99 0 - 4.7-5.2 HG LEU 87 - H TRP 72 far 0 87 0 - 5.3-8.0 HG LEU 84 - H TRP 72 far 0 90 0 - 5.3-8.7 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.4-8.2 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.8-7.3 HB3 ARG 124 - H ARG 103 far 0 83 0 - 6.1-13.6 HB3 GLU 41 - H TRP 72 far 0 67 0 - 7.0-10.4 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.4-10.4 HG LEU 86 - H TRP 72 far 0 84 0 - 8.8-12.8 HG2 GLN 91 - H TRP 72 far 0 67 0 - 10.0-12.3 Violated in 8 structures by 0.16 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 3 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 2.4-3.7 1.8/233=59, 3492=56, 2.9/3495=42, 3482/3.0=38...(23) QB ALA 43 + H TRP 72 OK 43 51 100 85 2.7-3.8 1652=35, 1632/3.0=30, 1628/2632=22, 1630/3.9=17...(10) QG ARG 74 + H TRP 72 OK 22 89 35 71 3.0-5.5 286/193=28, 1265/2671=25, 4.3/291=22, 2655/6.8=10...(8) ?HB3 LEU 73 - H TRP 72 far 1 41 3 - 4.0-6.1 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.4-6.6 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.6-6.5 HB3 LEU 122 - H ILE 100 far 0 96 0 - 4.9-7.7 QG ARG 66 - H TRP 72 far 0 85 0 - 7.8-10.0 Violated in 6 structures by 0.02 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 91 98 100 92 3.0-3.5 3496=27, 3455/4.0=27, 3549/3562=24, 737/486=24...(15) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.99: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.9-2.9 3.0=97, 3.0/3568=36, 3.0/3566=35, 3.6/486=34...(16) HA GLU 99 + H ILE 100 OK 83 87 100 95 3.5-3.5 3.6=55, 2.5/3453=36, 3.0/224=34, 3.4/243=31...(15) HA PRO 98 - H ILE 100 far 0 97 0 - 4.1-4.7 HA GLU 99 - H ARG 103 far 0 90 0 - 4.9-5.7 HA PRO 98 - H ARG 103 far 0 99 0 - 5.8-6.5 HA ARG 103 - H ILE 100 far 0 89 0 - 7.3-7.7 HA LEU 118 - H ARG 103 far 0 71 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 2 out of 9 assignments used, quality = 0.98: QD ARG 103 + H ARG 103 OK 87 99 88 100 2.0-4.4 3552/3.0=47, 3.3/3568=45, 3.3/3566=44, 2.5/3562=43...(22) HD3 PRO 97 + H ILE 100 OK 84 99 88 97 3.9-4.6 2.3/3418=41, 3378/3495=31, 2728/4.9=28, 3.0/3416=28...(15) QD ARG 103 - H ILE 100 far 0 97 0 - 4.3-7.2 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.4-6.4 HA LEU 73 - H TRP 72 far 0 95 0 - 4.8-5.3 QD ARG 124 - H ARG 103 far 0 89 0 - 5.4-13.3 QD ARG 46 - H TRP 72 far 0 82 0 - 5.8-9.1 QD ARG 124 - H ILE 100 far 0 85 0 - 6.3-11.4 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.9-8.0 Violated in 12 structures by 0.10 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 17 assignments used, quality = 0.00: HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.1-5.7 QB ARG 70 + H TRP 72 far 0 60 0 - 4.2-5.4 HB VAL 104 + H ARG 103 far 0 95 0 - 4.3-5.3 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.5-5.4 HB3 GLU 125 + H ILE 100 far 0 85 0 - 4.8-12.3 HB3 GLU 125 + H ARG 103 far 0 89 0 - 5.1-12.8 HB3 PRO 126 + H ILE 100 far 0 57 0 - 5.5-15.4 QB ARG 123 + H ILE 100 far 0 77 0 - 5.8-7.6 HB VAL 104 + H ILE 100 far 0 92 0 - 5.9-7.4 HG LEU 122 + H ARG 103 far 0 87 0 - 6.2-7.3 HG LEU 122 + H ILE 100 far 0 83 0 - 6.8-9.0 QB ARG 46 + H TRP 72 far 0 55 0 - 7.1-9.0 HB3 PRO 126 + H ARG 103 far 0 60 0 - 7.9-16.3 HB2 LEU 93 + H ARG 103 far 0 78 0 - 8.4-10.8 QB ARG 123 + H ARG 103 far 0 81 0 - 8.4-10.0 HG LEU 118 + H ARG 103 far 0 87 0 - 8.9-9.8 HB2 LEU 93 + H ILE 100 far 0 75 0 - 9.2-11.5 Violated in 20 structures by 0.86 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.8-3.0 1794=79, 2.9/230=46, 3558/3.0=35, 5.0/244=18...(17) QB ALA 102 - H ILE 100 far 0 98 0 - 4.8-5.2 HB3 LEU 118 - H ARG 103 far 0 76 0 - 7.2-9.0 QB ALA 42 - H TRP 72 far 0 95 0 - 7.3-8.5 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.7-2.0 2.1/3453=62, 3450=55, 1411/3.6=47, 2230/3492=41...(19) HG2 GLN 101 - H ILE 100 far 8 78 10 - 3.3-6.6 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.0-6.5 QG GLU 99 - H ARG 103 far 0 90 0 - 5.7-6.4 HB2 LEU 87 - H TRP 72 far 0 58 0 - 6.2-8.6 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.9-10.9 HB VAL 88 - H TRP 72 far 0 49 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 101 + H ARG 103 OK 95 97 100 99 3.8-4.2 3.6/230=59, 738/486=51, 5.0/242=37, 516/495=32...(15) HA GLN 101 - H ILE 100 far 0 94 0 - 4.8-5.0 HD3 PRO 109 - H ARG 103 far 0 65 0 - 9.4-10.5 Violated in 20 structures by 0.21 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 1 out of 14 assignments used, quality = 0.89: HD3 PRO 98 + H ILE 100 OK 89 94 100 95 4.5-4.8 3.6/3435=39, 3.8/3416=35, 5.6/224=31, 5.4/3418=29...(13) HD2 PRO 97 - H ILE 100 far 0 97 0 - 4.9-5.5 HA VAL 104 - H ARG 103 far 0 65 0 - 5.0-5.2 QA GLY 128 - H ILE 100 far 0 90 0 - 5.2-16.6 HD2 PRO 40 - H TRP 72 far 0 72 0 - 6.5-9.5 QA GLY 128 - H ARG 103 far 0 93 0 - 7.3-18.0 HA ARG 66 - H TRP 72 far 0 65 0 - 7.4-8.6 HA GLU 54 - H ILE 100 far 0 97 0 - 7.7-10.3 HA VAL 104 - H ILE 100 far 0 62 0 - 7.9-8.7 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.5-9.2 HD2 PRO 126 - H ILE 100 far 0 99 0 - 8.5-13.7 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.5-9.5 HD2 PRO 126 - H ARG 103 far 0 100 0 - 8.9-14.6 HA ARG 48 - H TRP 72 far 0 90 0 - 9.7-11.6 Violated in 20 structures by 0.64 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.89: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 2.7-3.2 2.3/3418=63, 3.8/245=53, 3416=45, 2.3/3419=44...(16) HB2 CYS 69 + H TRP 72 OK 53 95 68 82 4.2-6.1 3.0/247=56, 8276/7.1=20, 7.8/2632=15, 8.0/193=14...(9) HD3 ARG 44 - H TRP 72 far 2 94 3 - 4.9-8.1 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.4-8.1 HG2 MET 83 - H TRP 72 far 0 92 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.95: HA CYS 69 + H TRP 72 OK 95 100 100 96 2.9-4.0 2553/228=45, 2538=43, 2638/229=35, 123/5.7=28...(10) HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 + HE1 TRP 72 OK 57 63 100 91 5.0-5.0 5.0=55, ~119=36, 325/5.3=32, 207/262=23...(9) H TRP 72 - HE1 TRP 72 far 13 73 18 - 3.8-6.9 QE PHE 47 - HE1 TRP 72 far 12 100 13 - 3.9-10.0 H GLU 67 - HE1 TRP 72 far 0 87 0 - 8.2-14.8 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 5.6-11.9 H LEU 86 - HE1 TRP 72 far 0 95 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 87 + HE1 TRP 72 far 0 85 0 - 6.6-9.7 HA PRO 38 + HE1 TRP 72 far 0 99 0 - 9.7-14.3 Violated in 20 structures by 3.09 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 99 4.8-5.0 5.3=71, 220/2.6=51, ~50=50, 2633/258=39...(14) QB PRO 40 + HE1 TRP 72 OK 79 95 85 99 3.5-6.2 1567/2.6=68, ~221=59, ~51=58, ~222=53...(10) HA ARG 44 - HE1 TRP 72 far 16 90 18 - 3.5-7.7 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 8.8-14.9 Violated in 3 structures by 0.01 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 72 far 10 57 18 - 4.3-8.1 HG2 GLU 41 + HE1 TRP 72 far 4 85 5 - 3.7-9.8 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 6.5-13.2 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 8.3-14.2 Violated in 17 structures by 1.22 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 2.8-4.2 186/2.8=63, 3.0/263=54, 3.6/256=52, 1836=51...(12) HB2 CYS 69 - HE1 TRP 72 far 16 92 18 - 2.4-9.0 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 7.3-10.3 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.80: ?HB3 LEU 73 + HE1 TRP 72 OK 80 83 98 98 3.0-5.7 191/2.8=98, 3051/259=4 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.8-14.1 HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 7.9-10.2 Violated in 8 structures by 0.20 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.55: HB2 ARG 44 + HE1 TRP 72 OK 55 89 63 100 2.3-6.8 3.6/253=68, 2.9/263=65, ~199=48, 1.8/261=45...(10) HB3 LEU 68 - HE1 TRP 72 far 17 100 18 - 5.3-12.4 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 8.2-12.7 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 8.3-12.0 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 8.8-13.9 Violated in 16 structures by 0.77 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 6 assignments used, quality = 0.47: QB ALA 43 + HE1 TRP 72 OK 47 99 48 100 4.3-7.5 223/2.6=98, 2633/5.3=54, 1630/5.3=54, 1632/6.4=45...(12) QG ARG 48 - HE1 TRP 72 far 10 100 10 - 5.5-11.3 ?HB3 LEU 73 - HE1 TRP 72 lone 6 46 100 13 3.0-5.7 125/5.3=7, 2635/5.3=5 QG ARG 74 - HE1 TRP 72 far 2 60 3 - 5.7-9.5 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.4-11.0 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 8.6-14.5 Violated in 17 structures by 0.99 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.84: ?HB3 LEU 73 + HE1 TRP 72 OK 76 100 80 96 3.0-5.7 224/2.6=93, 193/2.8=36 QD2 LEU 86 + HE1 TRP 72 OK 32 100 35 93 4.2-8.5 ~190=47, 193/2.8=43, ~3081=41, ~194=23...(9) QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 6.0-9.8 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 7.2-12.4 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.8-12.2 Violated in 6 structures by 0.08 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.81: ?HB3 LEU 73 + HE1 TRP 72 OK 74 91 83 98 3.0-5.7 225/2.6=96, 194/2.8=46, 2650/8.8=26 QD1 LEU 86 + HE1 TRP 72 OK 26 92 30 96 4.2-7.9 3081/2.8=59, 3068/262=51, ~190=48, ~193=28...(9) Violated in 6 structures by 0.12 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.99: HB3 ARG 44 + HE1 TRP 72 OK 94 100 95 100 1.9-5.8 1.8/256=69, 3.6/253=59, 2.9/263=55, 226/2.6=48...(15) QD1 LEU 73 + HE1 TRP 72 OK 78 98 80 100 3.2-6.1 2.1/262=70, 3.1/255=60, ~227=53, ~198=53...(26) ?HB3 LEU 73 - HE1 TRP 72 poor 15 41 95 39 3.0-5.7 1777/262=13, 226/2.6=7, 195/2.8=7, 237/8.8=6...(7) QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 9.7-14.5 Violated in 4 structures by 0.01 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 2.1-4.6 1791=95, 198/2.8=86, 227/2.6=85, 3.1/255=66...(23) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.97: HG3 ARG 44 + HE1 TRP 72 OK 97 100 98 100 3.2-5.4 199/2.8=88, 3.0/253=80, 2.9/256=73, ~186=56...(14) Violated in 1 structures by 0.00 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 1 out of 9 assignments used, quality = 0.21: HB3 GLU 41 + HE1 TRP 72 OK 21 99 33 65 4.3-8.1 ~52=44, 7.6/258=21, 5.8/251=19 HG LEU 87 - HE1 TRP 72 poor 17 85 20 - 3.2-9.0 HG LEU 84 - HE1 TRP 72 far 5 60 8 - 4.9-11.6 QE MET 83 - HE1 TRP 72 far 2 90 3 - 5.5-8.0 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 6.5-10.7 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.7-11.0 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 7.3-9.3 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 7.9-10.8 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 8.5-13.4 Violated in 18 structures by 1.27 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.3-3.7 3.5=100 QB PRO 40 - HE22 GLN 71 far 2 76 3 - 3.7-10.4 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 5.1-10.8 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-3.5 3.5=100 HA ARG 44 - HE21 GLN 71 far 2 83 3 - 3.4-9.8 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 4.6-10.1 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.7-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.35: HG3 GLU 67 + HE22 GLN 71 OK 35 100 35 99 3.7-9.5 270/1.7=81, 2467=62, ~2473=52, 2452/3.5=45...(6) HG2 PRO 40 - HE22 GLN 71 far 0 96 0 - 6.6-14.1 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.5-12.4 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 9.0-18.1 HG3 GLU 76 - HE22 GLN 71 far 0 60 0 - 9.1-16.5 Violated in 20 structures by 2.14 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.2-3.8 3.5=100 Violated in 1 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.64: HG3 GLU 67 + HE21 GLN 71 OK 64 100 65 99 3.1-8.8 2469=70, 268/1.7=69, 1.8/2473=67, 2452/3.5=40...(6) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.5-11.0 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 7.7-13.6 HG3 GLU 76 - HE21 GLN 71 far 0 60 0 - 10.0-15.8 Violated in 12 structures by 1.39 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.8-3.2 2624=78, 2.5/275=66, 1.8/272=65, 1355/2.9=49...(13) QB PRO 40 - H GLN 71 far 0 76 0 - 4.6-7.4 HA ARG 44 - H GLN 71 far 0 83 0 - 5.4-7.4 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.2-3.7 2628=79, 1.8/271=79, 2.5/275=72, 1348/2.9=38...(10) Violated in 2 structures by 0.01 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 70 + H GLN 71 OK 97 97 100 100 3.5-4.7 3.2/276=79, 1.8/274=78, 3.0/285=71, 2597/222=46...(11) HD3 PRO 75 - H GLN 71 far 0 71 0 - 5.4-7.0 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.3-11.2 Violated in 4 structures by 0.03 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.81: HD2 ARG 70 + H GLN 71 OK 81 81 100 100 2.1-4.6 3.2/276=79, 1.8/273=78, 3.0/285=71, 214/3.6=55...(11) HB2 PHE 47 - H GLN 71 far 4 73 5 - 5.1-8.1 QD ARG 46 - H GLN 71 far 2 100 3 - 5.2-9.5 HA LEU 73 - H GLN 71 far 0 93 0 - 6.8-7.4 HB2 PHE 50 - H GLN 71 far 0 97 0 - 9.5-11.8 Violated in 5 structures by 0.02 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 100 2.3-2.7 3.1=93, 2.5/271=49, 2.5/272=45, 2341/225=35...(15) QB GLU 67 - H GLN 71 far 0 98 0 - 5.0-6.5 HG3 PRO 40 - H GLN 71 far 0 83 0 - 7.1-10.5 HG3 MET 83 - H GLN 71 far 0 85 0 - 7.8-11.2 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.70: QB ARG 70 + H GLN 71 OK 70 71 100 98 2.4-3.6 4.0=57, 3.3/222=46, 2.5/285=45, 3.2/273=33...(16) QG PRO 75 - H GLN 71 far 0 89 0 - 6.5-8.1 QB GLU 76 - H GLN 71 far 0 95 0 - 8.6-9.7 Violated in 8 structures by 0.07 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.36: QD1 LEU 84 + H GLN 71 OK 36 93 40 97 4.9-6.4 2996/3.6=74, 2573/4.0=54, 8321/222=41, 2570/274=40...(8) QD1 LEU 87 - H GLN 71 poor 20 93 38 56 4.6-6.7 990/222=23, 3094/8.7=14, 2556/6.9=12, 2560/8.0=10...(6) ?HB3 LEU 73 - H GLN 71 poor 19 96 20 - 4.9-8.1 QD1 LEU 65 - H GLN 71 far 0 100 0 - 9.2-10.6 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.4-11.8 Violated in 20 structures by 0.98 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.76: QD2 LEU 68 + H GLN 71 OK 76 100 78 98 3.8-5.8 809/2516=66, 2507/271=48, 6.5/220=29, 2531/193=27...(10) ?HB3 LEU 73 - H GLN 71 far 15 100 15 - 4.9-8.1 QD2 LEU 87 - H GLN 71 far 11 60 18 - 4.7-8.6 HG LEU 65 - H GLN 71 far 0 99 0 - 9.3-11.4 Violated in 9 structures by 0.37 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.98: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 3.2-4.1 3.9=100 QB GLU 67 + HE21 GLN 71 OK 28 98 30 97 2.7-9.2 2.5/270=69, 2.5/2473=63, ~268=43, ~2467=36 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 7.1-13.5 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.3-10.9 Violated in 1 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 1.9-4.4 3.9=100 QB GLU 67 - HE22 GLN 71 far 15 98 15 - 3.9-9.6 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 6.3-13.7 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.9-12.4 Violated in 10 structures by 0.05 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 68 + HE22 GLN 71 OK 96 100 100 96 2.4-5.1 282/1.7=71, 2507/3.5=50, 2451/268=49, 278/6.6=30...(6) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 8.7-12.0 Violated in 3 structures by 0.04 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 2.2-4.8 281/1.7=88, 2451/270=59, 2457/2473=57, 2507/3.5=56...(8) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 7.7-10.9 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 73 + H TRP 72 OK 83 85 98 100 3.2-6.0 2.1/1341=81, 1928/315=71, 3.1/234=61, 5.0/291=55...(19) HB3 ARG 44 + H TRP 72 OK 73 100 83 88 4.2-6.7 1825/1652=50, 226/5.4=33, 3.0/1843=25, 1812/3.9=20...(9) ?HB3 LEU 73 - H TRP 72 poor 19 42 88 51 4.0-6.1 1777/1341=14, 237/6.3=11, 755/315=9, 1002/291=8...(10) Violated in 1 structures by 0.02 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + H ILE 100 OK 93 98 95 100 3.3-5.9 3465/4.0=77, 3464/3495=62, 3472/4.9=61, 3352/454=58...(19) QD2 LEU 96 - H ARG 103 far 12 100 13 - 4.6-7.3 Violated in 17 structures by 0.27 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 1.9-4.3 2.5/276=79, 1195/3.6=54, 5.0=53, 3.0/273=52...(13) ?HB3 LEU 73 - H GLN 71 far 1 28 5 - 4.9-8.1 QB LEU 84 - H GLN 71 far 0 100 0 - 6.0-8.4 QD LYS 80 - H GLN 71 far 0 90 0 - 6.3-11.2 QE MET 83 - H GLN 71 far 0 90 0 - 6.9-8.5 QB ARG 48 - H GLN 71 far 0 71 0 - 9.1-11.5 Violated in 10 structures by 0.10 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.29: QG ARG 74 + H GLN 71 OK 29 93 60 52 4.0-6.3 2655/3.6=47, 237/193=9 ?HB3 LEU 73 - H GLN 71 far 5 52 10 - 4.9-8.1 QG ARG 66 - H GLN 71 far 0 85 0 - 6.5-8.6 QB ALA 63 - H GLN 71 far 0 76 0 - 9.9-11.0 Violated in 19 structures by 1.16 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.1-3.2 290=100, 997/4.0=43, 2610/319=33, 1001/106=30...(16) H ARG 48 - H LEU 73 far 0 76 0 - 8.9-11.1 Violated in 1 structures by 0.03 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.1-3.2 289=98, 4.0/997=43, 319/2610=32, 106/1001=30...(16) H ARG 70 - H ARG 74 far 3 60 5 - 4.0-6.1 H GLU 41 - H ARG 74 far 0 63 0 - 8.0-10.7 Violated in 1 structures by 0.03 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.97: H TRP 72 + H ARG 74 OK 97 100 98 100 3.1-4.4 315/290=58, 2671/3.0=57, 228/993=51, 229/2647=46...(18) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 6.9-8.8 QE PHE 47 - H ARG 74 far 0 87 0 - 7.2-10.3 Violated in 1 structures by 0.07 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + H ARG 74 OK 99 100 100 100 4.6-5.3 305=77, 310/2706=59, 1741/1739=52, 5.6/2704=45...(9) Violated in 15 structures by 0.23 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-2.2 295=100, 1027/1737=41, 1025/1018=36, 296/294=32...(13) H LEU 84 - H VAL 77 far 0 68 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.2-2.6 307=77, 3.1/1017=42, 296/295=39, 1741/1737=34...(11) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + H ARG 78 OK 99 100 100 99 1.8-2.2 293=86, 1737/1027=38, 1018/1025=32, 294/296=28...(13) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.4-3.9 306=83, 294/295=74, 1741/1027=51, 3.0/300=50...(10) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 3.8-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 100 4.1-4.8 3.6/295=82, 3.0/296=75, 2744/1023=55, 1736/1027=53...(9) Violated in 10 structures by 0.07 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 75 + H ARG 78 far 0 100 0 - 5.9-6.9 HB3 SER 79 + H ARG 78 far 0 100 0 - 6.1-6.9 Violated in 20 structures by 0.85 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.51: HD2 PRO 75 + H VAL 77 OK 51 100 53 98 5.1-6.3 310/294=74, 1735/1737=66, 7.1/1017=35, 2.2/3286=31...(7) HB3 SER 79 - H VAL 77 far 0 100 0 - 8.0-8.7 HA GLN 71 - H VAL 77 far 0 90 0 - 8.9-11.2 Violated in 19 structures by 0.78 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 4.6-5.3 292=100, 2706/310=68, 1739/1741=60, 2704/2705=54...(9) Violated in 1 structures by 0.00 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.4-3.9 296=100, 295/294=81, 1027/1741=58, 300/3.0=57...(10) H LEU 84 - H GLU 76 far 0 87 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.2-2.6 294=100, 1017/3.1=50, 295/296=47, 1737/1741=41...(11) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.6-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H GLU 76 far 0 89 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + H GLU 76 OK 100 100 100 100 3.0-4.2 2.2/2719=65, 1.8/2705=52, 5.6=48, 304/294=47...(12) HA GLN 71 - H GLU 76 far 0 73 0 - 7.2-9.7 HB3 SER 79 - H GLU 76 far 0 99 0 - 8.6-9.4 Violated in 1 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.93: HD3 PRO 75 + H GLU 76 OK 82 83 100 100 4.0-4.7 1.8/310=79, 2.2/2719=66, 5.6=50, 8315/1008=42...(12) QD ARG 74 + H GLU 76 OK 61 100 65 94 2.5-6.0 3.2/1012=42, 5.1/292=37, 5.9/310=33, 2653/6.6=27...(9) Violated in 2 structures by 0.01 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.71: HD2 PRO 75 + H ARG 74 OK 64 100 65 99 3.5-4.7 2706=63, 1.8/2704=56, 2684/3.9=39, 2687/314=35...(17) HA GLN 71 + H ARG 74 OK 20 90 25 89 4.0-6.4 3.6/291=35, 4.9/995=28, 5.4/314=24, 5.8/2647=17...(14) HB3 SER 79 - H ARG 74 far 0 100 0 - 9.8-11.9 Violated in 19 structures by 0.36 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.8-3.9 2610=97, 2.5/995=60, 319/290=41, 2688/2704=40...(15) Violated in 4 structures by 0.05 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.94: H TRP 72 + H LEU 73 OK 94 97 100 98 2.3-2.9 226=46, 228/750=37, 229/2646=32, 2341/751=29...(18) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.62: HD1 TRP 72 + H LEU 73 OK 62 63 100 99 3.0-4.3 3.9/750=54, 3.9/2646=49, 50/3.6=45, 5.4/315=40...(12) Violated in 1 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 70 + H LEU 73 OK 95 98 100 97 3.3-4.3 2610/290=64, 2688/2703=38, 5.3/751=37, 1904/753=32...(10) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H SER 79 OK 97 97 100 99 3.9-5.1 349=82, 4.3/1031=56, 4.6/322=50, 1077/4.6=48...(7) Violated in 14 structures by 0.24 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 3.8-4.4 4.6=82, 2.9/328=81, 4.1/1035=58, 4.3/1036=41...(14) H LEU 73 - H SER 79 far 0 92 0 - 9.8-11.9 Violated in 13 structures by 0.03 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.86: H GLN 82 + H SER 79 OK 86 97 90 99 4.1-5.2 340=90, 1056/1031=58, 338/349=41, 342/3.0=26...(9) H GLU 85 - H SER 79 far 0 96 0 - 7.3-8.6 Violated in 20 structures by 0.64 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.94: HB3 SER 79 + H SER 79 OK 94 97 100 97 2.1-3.5 3.7=82, 1.8/327=36, 332/4.6=26, 6.4/328=16...(12) HD2 PRO 75 - H SER 79 far 0 95 0 - 8.1-9.2 Violated in 1 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 98 100 100 98 2.1-3.6 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=14...(13) HA VAL 77 - H SER 79 far 0 89 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 97 2.6-3.2 3.6=75, 3.0/1035=45, 2.9/321=35, 3.8/2830=26...(10) Violated in 0 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.4-2.8 334=100, 1049/4.0=73, 1048/4.0=64, 346/4.5=53...(15) H ARG 66 - H LYS 80 far 0 63 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 98 100 100 98 2.1-3.6 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=14...(13) HA VAL 77 - H SER 79 far 0 89 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 97 100 100 97 2.5-4.2 4.5=71, 1.8/332=67, 344/334=24, 327/4.6=23...(11) HA VAL 77 - H LYS 80 far 0 89 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 3.1-4.3 4.5=89, 326/4.6=52, 346/334=45, 1.8/331=42...(6) HD2 PRO 75 - H LYS 80 far 0 100 0 - 5.8-7.6 HB3 SER 111 - H LYS 80 far 0 100 0 - 9.3-13.3 Violated in 1 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 HA ARG 66 - H LYS 80 far 0 92 0 - 7.3-10.2 HA LEU 84 - H LYS 80 far 0 78 0 - 7.4-8.1 HD3 PRO 112 - H LYS 80 far 0 81 0 - 9.3-11.7 HA GLU 113 - H LYS 80 far 0 95 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 2.4-2.8 329=69, 4.0/1049=59, 4.0/1048=52, 4.5/346=42...(15) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.3-2.7 339=82, 1062/4.0=38, 4.6/1050=35, 1060/1048=33...(18) H GLU 85 - H GLU 81 far 0 96 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.7-4.3 350=94, 338/335=73, 2918/3.0=59, 2903/3.6=56...(12) Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + H GLU 81 OK 97 97 100 99 4.4-5.1 2917/3.0=81, 353/336=66, 3025/1046=66, 2904/3.6=47...(6) H ARG 78 - H GLU 81 far 0 97 0 - 7.8-8.7 Violated in 1 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H GLN 82 OK 97 99 100 98 2.0-2.4 347=50, 4.3/1056=40, 350/335=34, 1648/1646=29...(16) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.3-2.7 335=93, 4.0/1062=44, 1050/4.6=37, 1048/1060=37...(19) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.79: H SER 79 + H GLN 82 OK 79 93 85 99 4.1-5.2 322=89, 1031/1056=56, 320/338=34, 3.0/342=26...(9) Violated in 20 structures by 0.66 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: HA SER 79 + H GLN 82 OK 96 100 100 96 4.3-4.6 3.0/340=73, 344/335=33, 6.5/1060=29, 2877/1054=23...(10) HB2 SER 79 + H GLN 82 OK 91 100 100 91 2.1-4.2 3.7/340=62, 344/335=32, 7.3/1060=23, 3034/5.0=17...(8) Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.99: HA SER 79 + H GLU 81 OK 94 100 98 96 3.9-4.6 3.0/346=54, 3.6/334=47, 342/335=21, 6.5/1049=21...(13) HB2 SER 79 + H GLU 81 OK 90 100 95 95 2.5-4.9 1.8/346=69, 4.5/334=37, 342/335=20, 7.3/1049=15...(12) Violated in 2 structures by 0.02 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 - H GLU 81 far 0 68 0 - 6.9-9.3 HA2 GLY 110 - H GLU 81 far 0 95 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.83: HB3 SER 79 + H GLU 81 OK 83 89 100 94 3.8-4.7 4.5/334=41, 1.8/344=40, 2846=37, 3.0/344=32...(10) HA GLN 82 - H GLU 81 far 0 65 0 - 5.0-5.3 HB3 SER 111 - H GLU 81 far 0 93 0 - 6.9-10.9 HD2 PRO 75 - H GLU 81 far 0 83 0 - 7.5-9.2 HA PRO 112 - H GLU 81 far 0 100 0 - 9.3-11.6 Violated in 20 structures by 0.38 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + H MET 83 OK 94 97 100 98 2.0-2.4 338=74, 1056/4.3=31, 335/350=29, 322/320=26...(15) H GLU 85 + H MET 83 OK 86 96 100 90 3.2-3.8 355/348=43, 385/3.6=35, 356=30, 1087/3014=23...(10) Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 100 2.2-2.7 353=85, 1078/3.8=39, 3025/1074=34, 3.1/3014=27...(16) H ARG 78 - H MET 83 far 0 68 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H MET 83 OK 98 98 100 100 3.9-5.1 320=96, 322/338=64, 1031/4.3=60, 4.6/1077=55...(7) H LEU 89 - H MET 83 far 0 73 0 - 8.1-8.9 Violated in 9 structures by 0.10 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.7-4.3 336=83, 335/338=70, 3.6/2903=50, 3.0/2918=49...(12) Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-2.7 348=94, 3.8/1078=42, 1074/3025=35, 3014/3.1=33...(16) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 99 100 100 100 2.1-2.9 355=90, 1087/3.1=51, 3024/3025=35, 3021/3022=32...(16) H GLN 82 + H LEU 84 OK 35 68 60 85 3.3-4.4 3.6/2917=32, 4.6/348=30, 335/337=19, 1061/4.3=14...(13) Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + H GLU 85 OK 99 100 100 99 2.1-2.9 354=74, 3.1/1087=54, 3025/3024=37, 3022/3021=34...(17) H ARG 78 - H GLU 85 far 0 68 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.2-3.8 353/355=80, 3.6/385=73, 3014/1087=59, 1074/3024=54...(11) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 100 3.8-4.7 363/360=75, 3011/1087=60, 3017/3.6=56, 1105/1090=43...(16) Violated in 2 structures by 0.01 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.0-2.8 360=91, 3009/1087=42, 363/357=33, 383/3.6=33...(19) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.1-2.6 363=94, 1105/3077=33, 1108/1096=33, 364/362=30...(19) Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.0-2.8 358=94, 1087/3009=43, 3.6/383=36, 357/363=35...(19) H GLN 82 - H LEU 86 far 0 68 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.9-4.5 355/360=75, 3.1/3009=75, 3.0/383=69, 3.6/382=67...(11) Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.3-4.3 364/359=73, 372/3.6=62, 3.9/1092=60, 370=52...(21) Violated in 1 structures by 0.00 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.1-2.6 359=100, 3077/1105=35, 1096/1108=34, 362/364=32...(20) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.3-5.5 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 1.9-2.5 369=88, 3.0/376=46, 1123/1104=38, 4.2/1110=38...(22) Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.5-3.0 401=98, 4.1/1121=45, 3166/2768=40, 366/369=36...(19) H LEU 68 - H VAL 88 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.99: H LEU 89 + H LEU 87 OK 99 99 100 100 3.5-4.5 365/369=73, 3.6/376=68, 3088/3.6=61, 4.1/1107=57...(11) H LEU 68 - H LEU 87 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.5-4.1 405=100, 404/401=78, 407/3.6=69, 8205/2768=66...(14) H ALA 63 - H VAL 88 far 0 90 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 84 85 100 99 4.1-4.6 1160/1121=66, 1159/2768=59, 4.6/405=51, 3155/3.0=48...(10) H GLU 85 + H VAL 88 OK 65 65 100 100 4.2-4.9 3.0/372=82, 4.5/362=56, 3.6/3020=55, 4.0/3015=48...(11) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 1.9-2.5 364=96, 376/3.0=48, 1104/1123=42, 1110/4.2=40...(22) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.3-4.3 362=98, 359/369=73, 3.6/372=62, 1092/3.9=60...(21) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.9-4.2 321=84, 3153/3.0=75, 8203/2768=61, 294/4.0=55...(14) HD1 TRP 72 - H VAL 88 far 0 87 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.2-4.3 3045=97, 3151/1121=60, 3032/4.0=50, 3.6/362=47...(14) HA GLU 90 - H VAL 88 far 0 65 0 - 6.4-6.9 HA LEU 68 - H VAL 88 far 0 100 0 - 9.2-10.7 Violated in 5 structures by 0.04 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 67 - H LEU 87 far 0 71 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.34: HA VAL 88 + H LEU 87 OK 34 92 38 99 4.7-5.1 3.0/364=68, 3.2/1107=51, 3.6/366=42, 5.8/1110=29...(14) HA2 GLY 94 - H LEU 87 far 0 68 0 - 9.9-12.5 Violated in 20 structures by 0.97 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.8-5.2 2.9/359=95, 847/1097=74, 3.6/362=72, 6.2=56...(15) Violated in 2 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.42: HA GLN 82 + H LEU 86 OK 42 100 45 93 5.1-6.4 385/360=61, 4.7/382=54, 6.7/361=29, 8.0/3009=20...(7) HA LEU 89 - H LEU 86 far 0 83 0 - 6.7-7.4 HA PRO 112 - H LEU 86 far 0 73 0 - 8.5-9.3 HA GLN 91 - H LEU 86 far 0 93 0 - 9.3-10.3 Violated in 20 structures by 1.02 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.98: HA MET 83 + H LEU 86 OK 98 99 100 99 3.4-4.4 3062/3080=52, 2975/1098=48, 1784/1101=44, 8316/3023=44...(11) Violated in 12 structures by 0.13 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.2-3.8 2.5/3009=77, 3.6/360=68, 3.0/361=59, 3016=47...(21) HD3 PRO 112 - H LEU 86 far 3 63 5 - 5.1-6.4 HA ARG 66 - H LEU 86 far 0 78 0 - 6.5-8.1 HA LYS 80 - H LEU 86 far 0 96 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.86: HA GLN 82 + H GLU 85 OK 86 96 100 90 3.6-4.4 2930=49, 3.6/356=37, 381/360=31, 6.7/355=17...(11) HA LEU 89 - H GLU 85 far 0 100 0 - 6.6-7.9 Violated in 15 structures by 0.43 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.2-3.5 3.6=100 HD3 PRO 112 - H GLU 85 poor 16 63 25 - 4.3-5.8 HA LYS 80 - H GLU 85 far 7 96 8 - 4.7-5.8 HA ARG 66 - H GLU 85 far 0 78 0 - 5.9-7.5 HA GLU 113 - H GLU 85 far 0 83 0 - 8.5-10.3 HA LEU 62 - H GLU 85 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.9 3.0=100 HA LYS 80 + H LEU 84 OK 90 96 100 94 2.4-3.7 2861/3025=32, 2903/353=26, 1639/1647=24, 3.6/337=24...(14) HA ARG 66 - H LEU 84 far 0 78 0 - 5.6-7.6 HD3 PRO 112 - H LEU 84 far 0 63 0 - 6.5-8.3 HA GLU 113 - H LEU 84 far 0 83 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.6-5.3 907/3.5=83, 908/3.5=82, 909/4.6=70, 910/4.6=70...(14) H LEU 62 - HE22 GLN 64 far 10 100 10 - 5.4-7.9 Violated in 13 structures by 0.19 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.91: HA GLU 60 + H ALA 63 OK 91 97 100 95 3.3-3.6 2225/900=58, 3.6/178=47, 5.1/897=24, 2247/176=19...(10) HA2 GLY 57 - H ALA 63 far 0 68 0 - 8.2-9.3 HA GLU 67 - H ALA 63 far 0 78 0 - 8.3-9.4 HA ALA 117 - H ALA 63 far 0 99 0 - 9.1-11.1 HA THR 56 - H ALA 63 far 0 85 0 - 9.4-10.2 Violated in 3 structures by 0.01 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.2-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 6.9-8.1 HD2 PRO 58 - H ALA 63 far 0 97 0 - 7.9-9.2 HA GLU 114 - H ALA 63 far 0 92 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 113 - H ALA 63 far 0 83 0 - 5.8-7.0 HA ARG 66 - H ALA 63 far 0 78 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 8.7-9.5 HA THR 56 + H GLN 64 far 0 96 0 - 9.9-10.8 Violated in 20 structures by 4.87 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 63 + H GLN 64 OK 72 73 100 98 3.5-3.6 3.6=66, 2.1/1697=65, 3.0/180=48, 2319/208=17...(12) HA TYR 52 - H GLN 64 far 0 73 0 - 7.3-8.3 HA PHE 50 - H GLN 64 far 0 90 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.64: HA GLN 64 + HE22 GLN 64 OK 64 95 68 100 5.0-6.0 396/1.7=83, 1339/3.5=80, 159/3.5=77, 5.5=72...(9) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 7.9-10.7 Violated in 20 structures by 0.76 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.7-5.2 1339/3.5=79, 159/912=78, 394/1.7=71, 5.5=61...(9) HA ALA 63 - HE21 GLN 64 far 0 73 0 - 5.9-6.8 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.7-8.7 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 8.9-10.6 Violated in 19 structures by 0.22 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 98 2.3-2.6 3.4/677=43, 4.6=38, 658/3.0=29, 1961/4.3=29...(18) H LEU 87 - H PHE 47 far 0 87 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.94: H GLU 60 + H GLY 57 OK 94 98 100 96 5.1-5.7 1776/827=65, 2239/824=59, 859/4.8=49, 4.1/823=30 Violated in 20 structures by 0.29 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 59 + H GLY 57 far 0 96 0 - 5.7-10.0 QD PHE 92 + H GLY 57 far 0 90 0 - 7.9-9.5 HZ PHE 92 + H GLY 57 far 0 97 0 - 8.1-11.8 Violated in 20 structures by 2.96 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + H GLY 57 OK 96 96 100 100 2.5-3.6 236/827=67, 48/4.8=64, 2183/2185=60, 46/5.8=50...(13) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.5-3.0 365=95, 1121/4.1=44, 2768/4.1=39, 364/366=35...(19) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.53: QE PHE 47 + H GLU 90 OK 53 99 55 97 4.7-6.0 3205/1143=51, 98/403=48, 2762/8205=35, 425/406=32...(10) HH2 TRP 72 - H GLU 90 far 0 76 0 - 7.3-9.4 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 7.7-11.2 H GLU 67 - H GLU 90 far 0 95 0 - 9.9-11.8 Violated in 20 structures by 0.80 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.95: H GLN 91 + H GLU 90 OK 95 98 100 97 2.1-2.4 1157/3.3=54, 4.6=51, 1159/8205=35, 413/406=31...(14) H ALA 115 - H GLU 90 far 0 83 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.7-2.9 412=94, 3.9/1144=46, 1131/1146=44, 4.1/8205=34...(16) Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.5-4.1 367=91, 401/404=74, 3.6/407=65, 2768/8205=60...(14) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 100 3.8-4.2 413/403=78, 1164/1143=62, 2935/3.6=60, 1169/8205=57...(11) Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 87 + H GLU 90 OK 97 100 100 97 3.5-4.2 847/3092=50, 3.6/405=49, 3204/1143=46, 5.4/408=36...(10) HA ALA 95 - H GLU 90 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.94: HA LEU 86 + H GLU 90 OK 94 96 100 99 3.9-5.1 3087=70, 3088/404=51, 1886/1146=49, 1888/1144=44...(8) Violated in 14 structures by 0.19 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.9-2.9 2.9=100 HA GLU 85 - H GLU 90 far 6 81 8 - 4.2-5.4 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.5 3.6=100 HA GLN 91 - H GLU 90 far 5 65 8 - 4.8-5.1 HA LEU 65 - H GLU 90 far 0 71 0 - 8.2-9.5 HA GLN 82 - H GLU 90 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 7 assignments used, quality = 0.42: HD3 PRO 112 + H GLU 90 OK 42 65 70 92 5.0-6.0 470/404=67, 3754/1146=34, 3753/4.8=33, 3758/1144=28...(6) HA2 GLY 94 - H GLU 90 far 0 78 0 - 6.2-7.9 HA3 GLY 94 - H GLU 90 far 0 98 0 - 6.3-8.8 HA LEU 84 - H GLU 90 far 0 90 0 - 6.5-7.5 HA ARG 66 - H GLU 90 far 0 81 0 - 7.2-9.2 HA LEU 93 - H GLU 90 far 0 65 0 - 7.3-7.8 HA LEU 62 - H GLU 90 far 0 100 0 - 8.2-9.3 Violated in 20 structures by 0.90 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.7-2.9 404=97, 1144/3.9=46, 1146/1131=44, 405/401=33...(16) H GLY 94 - H LEU 89 far 0 87 0 - 6.9-7.8 H GLY 94 - H GLN 101 far 0 70 0 - 8.6-9.7 H ALA 63 - H LEU 89 far 0 60 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 100 2.2-2.5 420=85, 4.0/1158=34, 1169/1159=33, 1164/1157=29...(16) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.87: HA ARG 48 + HE21 GLN 91 OK 87 97 100 90 2.4-5.3 1996=68, 1995/1.7=57, 3.4/1064=12, 5.3/416=10 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.3-11.7 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 9.2-13.2 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.3-11.7 Violated in 8 structures by 0.13 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.98: HA GLN 91 + HE21 GLN 91 OK 96 100 100 96 2.2-3.8 5.5=73, 1858/1.7=70, ~1155=38, 427/6.7=19 HA PHE 92 + HE21 GLN 91 OK 36 81 53 86 3.0-6.5 3232/1064=38, 5.4/1859=34, 1405/3.5=26, 380/4.0=25...(7) HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.2-11.6 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 8.3-10.8 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.96: HA ALA 95 + HE21 GLN 91 OK 94 95 100 100 3.7-6.1 ~1719=80, 2.1/1064=79, ~1162=63, ~446=58...(6) HA CYS 49 + HE21 GLN 91 OK 41 85 80 60 3.4-6.8 5.3/414=55, 5.9/1064=9 HA LEU 87 - HE21 GLN 91 far 2 92 3 - 6.0-9.1 Violated in 3 structures by 0.04 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.6-3.0 421=99, 444/429=53, 422/430=37, 440/4.5=28...(17) H LEU 62 - H PHE 92 far 0 81 0 - 7.3-8.4 H GLN 64 - H PHE 92 far 0 96 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.2-2.5 413=99, 1158/4.0=38, 1159/1169=37, 1157/1164=33...(16) H ALA 115 - H PHE 92 far 0 65 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.0 419=96, 429/444=52, 430/422=35, 4.5/440=27...(17) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-2.8 438=93, 4.0/1176=38, 765/1178=37, 766/1179=35...(19) HE1 HIS 51 - H GLY 94 far 0 89 0 - 9.4-12.2 H LEU 62 - H GLY 94 far 0 81 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.4-2.7 431=100, 1725/1111=37, 422/439=29, 434/3.0=22...(18) Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.6-4.2 4.5=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.0-6.5 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.4-7.9 H PHE 50 - H PHE 92 far 0 92 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 3.7-5.1 2397/1170=82, 319/1171=78, 98/4.6=65, 3154/3158=60...(12) H GLU 67 - H PHE 92 far 0 81 0 - 8.8-10.1 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.5-4.8 3241/3.0=73, 431/430=70, 439/421=68, 1111/1728=64...(12) HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=97, 3.0/413=55, 3219/1170=32, 1863/421=23...(15) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.8-2.9 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 5.2-6.0 HA GLN 59 - H PHE 92 far 0 76 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 62 + H PHE 92 poor 15 73 20 - 4.7-6.2 HA LEU 93 + H PHE 92 far 7 100 8 - 5.2-5.5 HA2 GLY 94 + H PHE 92 far 0 100 0 - 5.5-6.6 HA LEU 84 + H PHE 92 far 0 99 0 - 8.1-9.4 Violated in 20 structures by 0.27 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.84: HB2 PHE 92 + H PHE 92 OK 84 89 100 95 2.1-2.4 4.0=54, 444/421=37, 2.4/129=29, 8286/1170=21...(13) HD2 ARG 66 - H PHE 92 far 0 100 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.8-4.2 419/422=76, 426/431=57, 4.0/437=55, 1728/1725=47...(16) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.4-2.7 423=98, 1111/1725=37, 439/422=29, 3.0/434=22...(18) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.7-6.6 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + H GLY 94 OK 100 100 100 100 3.9-4.2 445/431=79, 3.6/1725=59, 1188/1181=47, 3.6/434=44...(13) QD PHE 92 + H GLY 94 OK 72 93 78 100 4.3-5.5 2.4/437=64, 4.6/422=55, 148/1181=43, 4.5/430=42...(16) Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.24: HE22 GLN 101 + H GLY 94 OK 24 96 25 99 4.4-6.5 456/2.9=61, ~455=59, 3302/2.9=58, 3.5/1174=53...(7) HE21 GLN 91 - H GLY 94 poor 14 60 23 - 4.7-6.4 HE22 GLN 105 - H GLY 94 far 10 99 10 - 4.5-7.9 Violated in 20 structures by 1.35 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.0-5.3 3.0/431=97, 2.1/1725=96, ~1715=59, 6.3=58...(13) HA LEU 87 - H GLY 94 far 0 100 0 - 7.9-8.7 Violated in 1 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 91 + H GLY 94 OK 93 98 100 95 3.4-4.1 3220/2.9=51, 1861=42, 3.6/430=35, 1860/431=32...(12) HA PHE 92 + H GLY 94 OK 64 93 70 99 4.2-4.8 3.6/422=52, 3.0/437=41, 3.0/430=40, 3241/431=35...(17) HA PRO 112 - H GLY 94 far 0 100 0 - 7.2-8.0 HA GLN 105 - H GLY 94 far 0 100 0 - 8.6-10.6 Violated in 6 structures by 0.02 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.8 2.9=100 HA LEU 93 + H GLY 94 OK 94 96 100 98 3.5-3.6 3.6=55, 2.9/422=39, 2.9/1176=36, 2.9/1178=32...(21) HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.3-2.9 2.9=100 HA LEU 62 - H GLY 94 far 0 89 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: HB2 PHE 92 + H GLY 94 OK 99 100 100 99 4.7-5.1 444/422=74, 4.0/430=52, 3.0/435=33, 2.4/432=32...(13) Violated in 20 structures by 0.31 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-2.8 422=99, 1178/765=39, 1176/4.0=39, 1179/766=37...(19) H ALA 117 - H LEU 93 far 0 85 0 - 9.7-10.7 H ALA 61 - H LEU 93 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.1 431/422=74, 3241/3.6=52, 3.4/3309=50, 3.4/3305=50...(17) HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 1.9-3.5 2.4/444=75, 4.6=65, 4.5/421=43, 147/1173=37...(24) H LEU 96 + H LEU 93 OK 26 87 33 92 4.6-5.2 445/439=40, 4.9/768=33, 1864/2.9=25, 432/422=23...(10) HZ PHE 92 - H LEU 93 far 0 71 0 - 5.1-6.6 HE22 GLN 107 - H LEU 93 far 0 89 0 - 9.3-13.3 H PHE 50 - H LEU 93 far 0 78 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 6.5-7.4 Violated in 20 structures by 2.23 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.93: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA PRO 112 - H LEU 93 far 12 100 13 - 4.6-5.3 HA GLN 91 - H LEU 93 far 10 98 10 - 4.5-5.1 HA GLN 105 - H LEU 93 far 0 100 0 - 8.0-9.4 HA GLN 59 - H LEU 93 far 0 76 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.8 2.9=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 92 + H LEU 93 OK 97 98 100 99 2.3-2.8 3249=50, 429/421=47, 2.4/440=43, 437/422=34...(19) HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.93: H LEU 96 + H ALA 95 OK 93 100 100 93 2.1-2.5 452=47, 3.6/1111=44, 1189/1112=21, 4.9/1113=20...(14) QD PHE 92 - H ALA 95 far 2 93 3 - 4.0-5.4 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + H ALA 95 OK 100 100 100 100 3.4-4.8 1719/1111=83, ~1720=62, ~1064=48, 1858/1860=42...(10) Violated in 0 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.91: HE22 GLN 101 + H ALA 95 OK 78 96 83 99 4.1-5.8 433/431=64, 456/3.4=57, 3302/3.4=55, ~455=54...(8) HE21 GLN 91 + H ALA 95 OK 58 60 98 100 3.4-5.5 1720/1111=79, 1.7/446=73, ~1719=55, ~1162=43...(10) HE22 GLN 105 - H ALA 95 far 0 99 0 - 5.9-9.0 Violated in 6 structures by 0.04 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.8-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.7-9.9 HA LEU 87 - H ALA 95 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 92 + H ALA 95 OK 98 99 100 98 3.2-3.8 3232/2.9=55, 3241=53, 3.6/439=42, 3.0/426=39...(16) HA GLN 91 + H ALA 95 OK 84 89 100 95 3.9-4.5 3220/3.4=45, 1860=37, 3.6/426=35, 435/431=33...(10) HA PRO 112 - H ALA 95 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 99 99 100 100 2.9-3.5 3.4=94, 2.9/431=56, 4.9/1111=29, ~1715=24...(19) HA LEU 93 + H ALA 95 OK 93 96 100 97 3.7-4.1 3.6/431=45, 3274/1111=36, 2.9/439=34, 3332/1113=24...(20) HA3 GLY 94 + H ALA 95 OK 73 73 100 100 2.9-3.5 3.4=94, 2.9/431=56, 4.9/1111=29, ~1725=17...(17) HA LEU 62 - H ALA 95 far 0 89 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 9 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.8 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.8-7.1 QA GLY 127 - H GLN 101 far 0 70 0 - 7.4-14.9 HA GLN 82 - H LEU 89 far 0 100 0 - 7.5-8.9 HA GLN 105 - H GLN 101 far 0 58 0 - 8.0-8.9 QA GLY 106 - H GLN 101 far 0 87 0 - 8.8-9.7 HA ALA 115 - H LEU 89 far 0 95 0 - 9.6-10.5 HA ALA 116 - H GLN 101 far 0 56 0 - 9.8-10.5 HA ALA 116 - H LEU 89 far 0 71 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 2.1-2.5 445=100, 1111/3.6=48, 1112/1189=23, 1113/4.9=22...(14) HE21 GLN 101 + H LEU 96 OK 88 100 95 93 2.9-3.8 1198/3.8=30, 1194/1183=29, 1201/1188=26, 3.5/4101=23...(16) Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.5-3.9 224/454=84, 466=80, 3.6/469=78, 3.0/2032=65...(12) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.2-2.3 231=94, 3.0/474=39, 3495/3494=28, 3532/1134=25...(21) H ARG 103 - H GLN 101 far 0 97 0 - 3.9-4.1 QE PHE 47 - H LEU 89 far 0 87 0 - 5.2-6.2 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 7.4-11.7 H GLU 67 - H LEU 89 far 0 64 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.60: HA3 GLY 94 + HE21 GLN 101 OK 60 90 70 94 2.7-6.2 456/1.7=53, ~3302=36, 3307=35, ~433=26...(13) HA LEU 93 - HE21 GLN 101 far 12 83 15 - 4.2-5.9 HA2 GLY 94 - HE21 GLN 101 far 5 92 5 - 3.3-6.2 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 8.4-10.2 Violated in 19 structures by 0.79 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.86: HA3 GLY 94 + HE22 GLN 101 OK 82 90 93 98 1.8-5.9 455/1.7=79, 1.8/3302=53, 3306=42, 2.9/433=40...(8) HA2 GLY 94 + HE22 GLN 101 OK 24 92 28 96 3.4-5.6 ~455=52, 3302=52, 1.8/3306=44, 2.9/433=40...(9) HA LEU 93 - HE22 GLN 101 far 4 83 5 - 4.4-6.7 Violated in 8 structures by 0.08 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.8-3.1 467=99, 1793/2.9=51, 1134/1213=50, 3531/1214=47...(21) H GLY 127 - H ALA 102 far 0 96 0 - 5.8-17.8 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.4-2.8 230=98, 242/2.9=58, 244/3.6=38, ~3558=17...(19) H ILE 100 + H ALA 102 OK 24 100 25 96 3.9-4.5 231/457=46, 3532/1213=38, 3.6/2033=31, 3.0/3497=21...(18) Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 3 out of 5 assignments used, quality = 1.00: HA3 GLY 94 + H LEU 96 OK 88 90 100 97 3.7-4.5 3.4/445=64, 3340/3.8=37, 1715/3.6=32, 2.9/432=30...(12) HA2 GLY 94 + H LEU 96 OK 84 92 98 94 3.9-4.8 3.4/445=64, 2.9/432=30, 4.9/1721=30, 6.5=22...(11) HA LEU 93 + H LEU 96 OK 81 83 100 98 2.9-3.9 3332/1188=48, 3330/1185=47, 3274/3.6=38, 3260/1189=32...(13) HA LEU 62 - H LEU 96 far 0 98 0 - 7.6-9.8 HA VAL 104 - H LEU 96 far 0 71 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.62: HA GLN 101 + H LEU 96 OK 62 100 63 100 5.1-6.3 3331/1188=74, 3521=70, 3509/3.8=70, 434/1183=61...(13) Violated in 20 structures by 0.67 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.6-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.3-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 7.1-8.0 HA ARG 103 - H GLU 99 far 0 68 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 98 + H GLU 99 OK 100 100 100 100 2.7-2.9 2.5/1190=85, 5.6=66, 1.8/3444=64, 245/224=59...(10) HD2 PRO 97 + H GLU 99 OK 68 83 85 97 5.6-6.3 3.6/1190=70, 3.0/1191=39, 5.5/3444=35, 5.5/3445=34...(9) QA GLY 128 - H GLU 99 far 5 100 5 - 4.6-18.4 HD2 PRO 126 - H GLU 99 far 0 90 0 - 8.5-15.3 HA GLU 54 - H GLU 99 far 0 99 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.5-3.9 453=100, 454/224=91, 469/3.6=86, 2032/3.0=76...(13) H GLY 127 - H GLU 99 far 2 100 3 - 5.6-16.9 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.8-3.1 457=93, 1213/1134=48, 2.9/1793=47, 1214/4.0=43...(21) H GLY 106 - H GLN 101 far 0 78 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.42: QD PHE 92 + H LEU 89 OK 42 77 55 99 4.8-6.1 3200/3198=62, 2760/4.1=50, 2.4/473=50, 3192/3.0=49...(9) H LEU 96 - H GLN 101 far 0 100 0 - 6.0-6.7 QD PHE 92 - H GLN 101 far 0 93 0 - 8.3-9.0 Violated in 20 structures by 0.75 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 98 + H GLN 101 OK 99 100 100 99 3.2-4.1 3438=67, 3433/2.9=38, 3435/454=34, 3437/467=31...(20) HA LEU 86 - H LEU 89 far 0 51 0 - 4.4-5.3 HA GLU 99 - H GLN 101 far 0 96 0 - 4.6-5.0 HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-7.0 Violated in 17 structures by 0.42 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 13 assignments used, quality = 0.49: HD3 PRO 112 + H LEU 89 OK 49 51 100 96 2.7-3.8 2.3/3811=55, 2.3/3813=47, 411/404=41, 3754/3.9=25...(10) HA ARG 66 - H LEU 89 far 0 64 0 - 5.2-7.2 HA LEU 84 - H LEU 89 far 0 74 0 - 5.2-6.1 HA LEU 93 - H GLN 101 far 0 65 0 - 6.5-7.0 HA LEU 62 - H LEU 89 far 0 87 0 - 6.6-8.2 HA VAL 104 - H GLN 101 far 0 87 0 - 6.7-7.4 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.8-10.1 HA GLU 113 - H LEU 89 far 0 68 0 - 7.7-8.2 HA LEU 93 - H LEU 89 far 0 51 0 - 8.0-8.7 HA LYS 80 - H LEU 89 far 0 81 0 - 8.3-10.0 HA2 GLY 94 - H GLN 101 far 0 78 0 - 8.5-10.0 HA2 GLY 94 - H LEU 89 far 0 62 0 - 8.6-10.0 HA3 GLY 94 - H LEU 89 far 0 83 0 - 8.7-10.7 Violated in 1 structures by 0.01 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 92 + H LEU 89 OK 100 100 100 100 4.4-5.0 3168/3.0=85, 3185/3198=60, 2.4/468=58, 3238/1133=49...(7) HD2 ARG 66 - H LEU 89 far 0 97 0 - 6.9-10.5 HA CYS 69 - H LEU 89 far 0 90 0 - 7.7-10.3 HE2 LYS 80 - H LEU 89 far 0 85 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.5 3.6=98, 3.0/454=65, 3.0/3494=49, 3.2/1677=44...(22) HA PRO 112 - H LEU 89 far 0 62 0 - 4.6-5.1 HA PHE 92 - H LEU 89 far 0 83 0 - 6.8-7.4 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.3-8.5 HA GLN 105 - H GLN 101 far 0 63 0 - 8.0-8.9 HA PHE 92 - H GLN 101 far 0 98 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.7-5.0 3.0/1197=77, 434/1194=76, 3523=71, 4089/3.5=70...(19) Violated in 2 structures by 0.04 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 98 + HE21 GLN 101 OK 100 100 100 100 2.8-4.6 3436=86, 478/1.7=78, 469/481=60, 3433/475=48...(16) HA GLU 99 - HE21 GLN 101 far 0 96 0 - 6.8-8.4 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 5.2-5.9 475/1.7=87, 434/3.5=78, 4089/3.5=78, 3.0/1205=77...(15) Violated in 20 structures by 0.65 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 98 + HE22 GLN 101 OK 94 100 95 99 3.8-4.8 476/1.7=82, 469/482=51, 3433/477=47, 4094/3.5=30...(11) HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 4.1-5.8 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 3.4-7.6 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.9-4.9 1135/1197=76, 4109/1194=75, 4105/3.5=68, 2.9/475=67...(20) H GLY 127 - HE21 GLN 101 far 0 96 0 - 9.3-21.5 Violated in 2 structures by 0.01 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 5.4-6.0 481/1.7=95, 4109/3.5=87, 4105/3.5=84, 1135/4.5=82...(18) Violated in 19 structures by 0.32 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 6.3-7.5 Violated in 20 structures by 2.55 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 67 83 98 84 3.2-4.0 3438/467=26, 3437=24, 3448/2.9=22, 3433/3.6=22...(14) HA GLU 99 - H ALA 102 far 0 97 0 - 4.3-4.8 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.95: H ARG 103 + H VAL 104 OK 95 97 100 98 2.3-2.6 226=38, 495/494=32, 3568/3569=29, 244/738=28...(19) H TRP 72 - H GLU 41 far 0 62 0 - 5.4-8.5 H ILE 100 - H VAL 104 far 0 100 0 - 5.7-6.1 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.1-4.4 491=99, 1233/4.0=50, 1232/4.5=40, 529/4.8=31...(9) HE21 GLN 107 - H ARG 108 far 9 73 13 - 3.3-6.4 H SER 111 - H ARG 108 far 0 99 0 - 6.8-7.7 Violated in 3 structures by 0.09 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.9-3.7 489/1.7=78, 3588/2.3=66, 3.6/512=49, 3571=48...(14) HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 6.6-12.9 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.5-16.5 HD3 PRO 112 - HE22 GLN 107 far 0 100 0 - 9.4-15.3 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.8-4.0 488/1.7=75, 3588/2.3=64, 3573=49, 3586/1239=36...(16) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 7.6-15.9 HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 8.2-13.3 Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.94: H GLY 106 + H GLN 107 OK 94 99 100 95 2.5-2.6 4.7=59, 3.6/527=30, 4.6/509=29, 524/528=29...(10) H ALA 102 - H GLN 107 far 0 99 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.96: H ARG 108 + H GLN 107 OK 96 99 100 97 2.1-4.4 487=81, 4.0/1233=44, 4.5/1232=34, 4.8/529=26...(9) Violated in 4 structures by 0.14 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.5-2.6 4.7=100 HE21 GLN 107 + H GLY 106 OK 69 73 100 95 3.3-5.2 506/2.5=55, ~503=54, 6.6/490=35, 508/5.9=29...(7) Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.4-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: H VAL 104 + H GLN 105 OK 99 100 100 99 2.5-2.8 637=79, 3.2/1219=44, 728/3577=38, 486/495=33...(17) H ALA 115 - H GLN 105 far 0 73 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.7-4.0 486/494=72, 3.6/513=57, 1794/1218=49, 244/516=40...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.77: HA ALA 102 + HE21 GLN 105 OK 77 100 78 100 3.4-7.0 1591=92, 1587/4.0=72, 497/1.7=71, 2.1/1223=68...(13) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 5.8-9.6 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.7-12.5 Violated in 10 structures by 0.54 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.56: HA ALA 102 + HE22 GLN 105 OK 56 98 58 100 3.7-6.6 496/1.7=84, 1587/4.0=77, 1588/2.3=63, ~1223=57...(14) HA PRO 98 - HE22 GLN 105 far 4 83 5 - 5.5-9.3 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.1-12.4 Violated in 15 structures by 0.74 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.8-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 7.8-11.7 Violated in 20 structures by 5.76 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.22: HA GLN 105 + H ARG 108 OK 22 95 78 30 3.5-7.0 527/491=29 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.1-10.3 HA PRO 112 - H ARG 108 far 0 99 0 - 9.2-10.8 QA GLY 121 - H ARG 108 far 0 97 0 - 9.9-12.0 Violated in 4 structures by 0.47 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.69: HD2 PRO 109 + H ARG 108 OK 69 78 100 88 1.8-2.6 4.8=54, 2.3/1247=41, 2.3/1249=20, 3939/1251=17...(7) Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.94: QA GLY 106 + HE22 GLN 107 OK 94 100 95 99 3.8-6.7 506/1.7=80, ~1232=57, 4.4/504=47, 5.2/512=41...(10) HA ALA 115 - HE22 GLN 107 far 5 95 5 - 3.3-8.0 HA GLN 105 - HE22 GLN 107 far 4 73 5 - 5.0-7.3 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 6.6-9.7 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 7.4-17.8 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.0-10.6 HA LEU 89 - HE22 GLN 107 far 0 93 0 - 9.0-14.5 Violated in 19 structures by 0.32 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 2.7-5.4 508/1.7=91, 5.3=86, ~1232=58, 4.4/503=56...(9) HA LEU 122 - HE22 GLN 107 poor 19 76 25 - 5.4-10.5 HA ARG 108 - HE22 GLN 107 far 4 87 5 - 4.2-8.5 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 7.6-11.7 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 8.3-15.3 Violated in 2 structures by 0.02 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 124 + HE21 GLN 107 far 0 97 0 - 7.9-14.3 HD3 PRO 97 + HE21 GLN 107 far 0 71 0 - 9.5-11.4 Violated in 20 structures by 4.35 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.94: QA GLY 106 + HE21 GLN 107 OK 94 100 95 99 3.8-5.7 503/1.7=75, ~1232=55, 4.4/508=51, 3611=36...(11) HA ALA 115 - HE21 GLN 107 poor 19 83 23 - 4.1-8.5 HA GLN 105 - HE21 GLN 107 far 9 89 10 - 4.8-7.3 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 6.8-8.9 QA GLY 127 - HE21 GLN 107 far 0 97 0 - 7.6-17.9 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 8.7-13.4 Violated in 17 structures by 0.34 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.88: HA ARG 103 + HE21 GLN 107 OK 81 100 95 86 3.1-6.4 5.3/489=46, 3.0/1238=39, 4.5/1240=26, ~1243=22...(6) HA LEU 118 + HE21 GLN 107 OK 34 99 40 85 4.1-6.7 3.0/1239=65, 887/3915=42, 886/3920=27 Violated in 1 structures by 0.05 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 107 + HE21 GLN 107 OK 97 99 100 98 3.3-4.6 504/1.7=65, 5.3=61, ~1232=46, 4.4/506=46...(10) HA ARG 108 - HE21 GLN 107 far 4 87 5 - 4.8-8.6 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 5.6-9.1 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 8.2-10.5 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 10.0-16.0 Violated in 2 structures by 0.01 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 3.8-4.1 3.6/528=74, 3.5/1235=73, 4.6/490=63, 1216/6.2=49...(10) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 5.8-10.4 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 8.3-11.7 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.82: H GLN 105 + HE22 GLN 107 OK 82 92 95 93 4.5-5.8 3.6/488=68, 5.2/503=45, 4.4/1243=32, 509/6.6=18...(7) Violated in 13 structures by 0.32 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.7-3.9 1594=69, 1587/1216=63, 2.1/1218=54, 3.6/495=46...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 7.8-8.5 HA GLU 99 - H GLN 105 far 0 97 0 - 8.7-9.2 Violated in 10 structures by 0.03 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.8-2.9 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.3-4.7 QA GLY 127 - H GLN 105 far 0 97 0 - 8.9-18.7 HA PRO 112 - H GLN 105 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.5 3.6=100 HA3 GLY 94 - H GLN 105 far 0 95 0 - 8.5-11.4 HD2 PRO 97 - H GLN 105 far 0 89 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 3.6-4.4 738/494=65, 3597/1219=53, 3598/3577=53, 244/495=47...(8) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.7-7.1 Violated in 1 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.0-5.0 460/2.3=82, 5.4=75, ~1215=58, ~3605=55...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.1-11.1 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 8.4-11.5 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.6-11.2 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 8.7-11.3 Violated in 6 structures by 0.01 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 + HE21 GLN 105 far 0 99 0 - 8.9-13.7 Violated in 20 structures by 6.07 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.6-5.5 5.4=100 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.5-11.3 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 8.0-12.1 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.2-11.6 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 8.5-11.6 Violated in 2 structures by 0.01 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.54: HA LEU 93 + HE22 GLN 105 OK 54 97 60 93 3.5-7.3 881/1231=73, 3.9/1230=72, 5.3/3306=5 HA2 GLY 94 - HE22 GLN 105 poor 18 92 20 - 4.7-7.8 Violated in 12 structures by 0.81 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 102 + H GLY 106 OK 97 98 100 99 3.7-5.2 1587/4.0=77, 513/4.6=66, 1586/5.6=48, 1588/4.7=43...(7) HA PRO 98 - H GLY 106 far 0 83 0 - 9.3-10.3 HA GLU 99 - H GLY 106 far 0 97 0 - 9.5-10.3 Violated in 1 structures by 0.01 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 8.2-19.6 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 96 4.0-4.4 528/490=76, 6.8=49, 3588/6.9=32, 8.2/522=26...(7) QA GLY 128 - H GLY 106 far 0 78 0 - 9.1-22.2 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.4-5.1 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 6.2-7.5 Violated in 20 structures by 3.06 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 105 + H GLN 107 OK 91 100 100 91 3.5-3.9 3.6/490=39, 500/491=29, 3.0/509=29, 4.7/1235=26...(11) QA GLY 106 + H GLN 107 OK 83 83 100 100 2.9-2.9 2.6=100 QA GLY 127 - H GLN 107 far 0 100 0 - 9.3-20.5 QA GLY 121 - H GLN 107 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 98 3.2-3.9 2.3/1235=68, 3.6/509=41, 3588/1232=40, 524/490=35...(10) HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.87: HD3 PRO 109 + H GLN 107 OK 87 97 100 89 4.3-4.9 4.8/491=49, 3616/3.3=47, 7.2/1232=21, 3708=21...(9) Violated in 20 structures by 0.36 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 103 - H GLN 107 poor 19 87 28 80 4.7-7.7 5.4/1235=55, 7.3/528=35, 8.3/509=24, ~3607=8 QD ARG 124 - H GLN 107 far 0 100 0 - 9.7-16.7 Violated in 15 structures by 1.19 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.92: H VAL 119 + H LEU 118 OK 92 100 100 92 2.3-2.9 3969/8239=27, 1310/4.0=26, 1311/4.0=25, 4.6=24...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.4-6.5 Violated in 2 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.5-2.8 599=100, 807/1312=42, 3968/3967=38, 806/3979=38...(15) Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: H ALA 116 + H ALA 117 OK 100 100 100 100 2.4-2.6 631=85, 2.9/1294=51, 1693/1695=42, 1691/1295=36...(16) H GLN 59 - H ALA 117 far 0 85 0 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.96: H GLU 114 + H ALA 115 OK 96 100 100 96 2.3-2.6 1277/1282=35, 1276/1281=26, 535/564=26, 3.6/567=26...(19) H LEU 118 - H ALA 115 far 0 100 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.3-2.5 536=86, 564/534=38, 1269/4.2=36, 1268/4.2=35...(21) H GLY 110 - H GLU 114 far 0 100 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.3-2.5 535=99, 534/564=43, 4.2/1269=40, 4.2/1268=40...(22) H GLN 82 - H GLU 113 far 0 87 0 - 7.3-9.9 H LEU 118 - H GLU 113 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.4-2.8 538=81, 560/553=41, 4.0/1261=32, 559/3.0=24...(20) H GLU 113 - H SER 111 far 0 99 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.4-2.8 537=99, 553/560=47, 1261/4.0=37, 3.0/559=29...(20) H GLN 107 - H GLY 110 far 0 92 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 + H GLY 110 far 0 100 0 - 6.3-6.9 H LEU 118 + H GLY 110 far 0 98 0 - 8.4-9.2 Violated in 20 structures by 1.34 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.90: H ALA 115 + H GLY 110 OK 90 95 95 100 5.2-5.8 566/537=78, 1283/4.0=76, 573/560=73, 4.9/1253=55...(13) Violated in 20 structures by 0.48 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.9-4.4 563=100, 1277/3857=62, 534/566=61, 3869/1259=48...(15) H LEU 118 - H SER 111 far 0 100 0 - 8.0-8.5 H GLN 82 - H SER 111 far 0 87 0 - 9.3-12.2 Violated in 16 structures by 0.18 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.6-4.0 566=100, 534/563=66, 3859/3857=62, 1284/1263=57...(17) H GLN 91 - H SER 111 far 0 73 0 - 9.8-11.2 Violated in 1 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.7-4.1 564=100, 534/535=83, 567/2.9=71, 3804/3.5=55...(19) H GLN 91 - H GLU 113 far 0 73 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.7-5.0 634=95, 565/564=76, 2.9/1271=70, 3874/3875=63...(16) H LEU 89 - H GLU 113 far 0 100 0 - 5.9-6.5 H GLN 59 - H GLU 113 far 0 85 0 - 9.6-10.4 Violated in 8 structures by 0.03 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 3.9-4.2 3.0/550=74, 3732/549=68, 572/535=51, 3767/5.0=40...(12) Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 112 + H GLU 113 OK 95 100 100 95 3.8-3.9 1.8/549=57, 2.3/3812=31, 3.8/545=28, 3762/550=27...(14) HA LEU 62 - H GLU 113 far 0 83 0 - 6.4-8.4 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.4-8.2 HA ARG 66 - H GLU 113 far 0 100 0 - 7.7-9.2 HA LYS 80 - H GLU 113 far 0 97 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.4-3.5 3.5=100 HB3 SER 111 + H GLU 113 OK 87 92 98 98 4.0-4.6 1.8/550=72, 3.0/545=46, 3733/549=43, 3725=27...(12) HA GLN 82 - H GLU 113 far 0 68 0 - 7.3-9.9 HA GLN 59 - H GLU 113 far 0 76 0 - 7.3-8.4 HA PHE 92 - H GLU 113 far 0 93 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-2.7 3771/1268=43, 2.3/3812=43, 3815=42, 1.8/547=41...(14) HA ALA 63 - H GLU 113 far 0 71 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 111 + H GLU 113 OK 98 100 100 98 2.2-3.9 3736=69, 3.0/545=48, 3763/549=46, 1.8/548=36...(11) HA ARG 108 - H GLU 113 far 0 100 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 3.8-4.1 2.3/1261=67, 560/537=67, 3856/3857=45, 2.3/3702=44...(15) Violated in 13 structures by 0.09 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.98: HB2 SER 111 + H SER 111 OK 98 100 100 98 3.2-3.9 3.8=90, 3734/4.8=32, 3728/4.8=32, 3740/1261=28...(7) HA ARG 108 - H SER 111 far 0 100 0 - 5.4-6.5 HA GLN 107 - H SER 111 far 0 90 0 - 8.9-10.2 Violated in 6 structures by 0.05 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 5.6-6.3 HA GLU 85 + H SER 111 far 0 98 0 - 6.6-8.0 Violated in 20 structures by 1.60 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.8-3.0 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.0 HA GLN 105 - H SER 111 far 0 83 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.3 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.7-4.9 HA GLU 113 - H SER 111 far 0 87 0 - 7.0-7.5 HA GLU 81 - H SER 111 far 0 89 0 - 7.4-10.4 HA VAL 104 - H SER 111 far 0 85 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.8-5.0 3.0/537=96, 3737/1258=57, 6.4=53, ~3722=49...(9) Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 109 + H GLY 110 OK 93 97 100 96 3.4-3.6 3693=75, 553/537=33, 3711/2.9=29, 3.8/1254=21...(12) Violated in 20 structures by 0.49 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.96: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 2.9=100 HA ARG 108 + H GLY 110 OK 54 85 98 65 3.1-4.1 4.8/560=31, 5.7/1254=15, 6.6=14, 3.0/1256=12...(7) HB2 SER 111 - H GLY 110 far 0 95 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-2.9 2.9=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.4-7.1 HA VAL 104 - H GLY 110 far 0 85 0 - 7.7-8.7 HA GLU 81 - H GLY 110 far 0 89 0 - 9.4-12.6 HA GLU 113 - H GLY 110 far 0 87 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.9-4.4 541=94, 3857/1277=60, 566/534=58, 1259/3869=46...(15) Violated in 18 structures by 0.25 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.7-4.1 543=80, 535/534=74, 2.9/567=63, 3.5/3804=50...(19) H GLY 110 - H ALA 115 far 0 97 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.5-2.7 630=61, 1691/2.9=47, 2.9/1285=41, 3874/3.6=37...(20) H LEU 89 - H ALA 115 far 0 100 0 - 8.0-8.6 H GLN 59 - H ALA 115 far 0 85 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.6-4.0 542=86, 563/534=61, 3857/3859=57, 1263/1284=52...(17) H GLN 107 - H ALA 115 far 0 99 0 - 8.8-9.6 Violated in 5 structures by 0.03 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.3-4.7 3.6/534=70, 2.9/564=59, 3842/1285=59, 3837/8310=44...(16) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.6-6.1 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.6-7.1 HA VAL 104 - H ALA 115 far 0 100 0 - 7.3-8.7 HA LEU 62 - H ALA 115 far 0 83 0 - 8.2-9.5 Violated in 20 structures by 0.42 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 7.7-9.0 HA ALA 63 - H ALA 115 far 0 96 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.9 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.0-5.3 HA LEU 89 - H ALA 115 far 0 93 0 - 6.2-6.7 HA GLN 59 - H ALA 115 far 0 99 0 - 7.2-8.6 HA GLN 105 - H ALA 115 far 0 73 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA GLU 85 - H GLU 114 far 0 73 0 - 7.0-8.3 HA ALA 63 - H GLU 114 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.2-5.7 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.4-7.3 HA LEU 62 - H GLU 114 far 0 95 0 - 8.2-9.8 HA VAL 104 - H GLU 114 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.5-4.8 3.0/563=88, 545/535=73, 4.8/3803=47, ~3857=45...(14) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.82: HA PRO 109 + H ALA 115 OK 82 100 83 100 4.2-5.6 2.3/1283=89, 2.3/3704=71, 3856/3859=58, 553/566=58...(15) Violated in 17 structures by 0.50 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 2 assignments used, quality = 0.79: H LEU 118 + H ALA 117 OK 79 100 100 79 2.4-2.6 1694/1695=38, 4.6=17, 3912/1293=16, 531/7.8=11...(13) H GLU 114 - H ALA 117 far 0 98 0 - 4.9-5.4 Violated in 11 structures by 0.02 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 113 + H ALA 117 far 5 71 8 - 5.0-5.7 HD3 PRO 58 + H ALA 117 far 0 99 0 - 7.2-7.9 HA VAL 104 + H ALA 117 far 0 68 0 - 7.6-8.6 HD3 PRO 112 + H ALA 117 far 0 89 0 - 9.4-10.0 Violated in 20 structures by 1.00 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 73 73 100 99 3.7-4.1 2.1/1295=70, 3.6/533=58, 5.0/1294=36, 5.4/577=29...(15) HA LEU 89 - H ALA 117 far 0 76 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.69: HA GLU 114 + H ALA 117 OK 69 73 100 94 3.3-3.9 2.5/1292=55, 3874/533=41, 4.0/1291=35, 4.9/1295=32...(8) HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.5-7.9 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.8-9.4 HA ALA 63 - H ALA 117 far 0 97 0 - 9.0-11.8 Violated in 6 structures by 0.03 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 3.0=100 HA2 GLY 57 - H ALA 117 far 0 81 0 - 9.6-10.0 HA GLU 60 - H ALA 117 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.84: H ARG 44 + H ALA 42 OK 84 87 100 97 3.8-4.7 160/3.6=61, 121/4.6=49, 123=36, 716/5.8=35...(8) Violated in 17 structures by 0.12 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 2.9=100 HA2 GLY 39 - H ALA 42 far 0 97 0 - 4.3-5.0 HA ALA 43 - H ALA 42 far 0 100 0 - 5.0-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.4-5.1 3973/1312=86, 131=67, 3977/3979=64, 2.2/627=62...(12) Violated in 7 structures by 0.04 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.96: HA ALA 115 + H VAL 119 OK 86 99 98 89 3.6-4.4 586/531=43, 3942/5.0=31, 3937/5.0=28, 8118/1310=26...(9) HA ALA 116 + H VAL 119 OK 70 87 100 80 3.3-4.1 624/599=25, 3883/3969=24, 2136/2171=21, 3895/531=19...(10) HA GLN 59 - H VAL 119 far 0 95 0 - 7.4-8.9 QA GLY 106 - H VAL 119 far 0 98 0 - 9.2-10.1 Violated in 1 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA2 GLY 57 - H VAL 119 far 0 100 0 - 8.3-9.4 HA ARG 103 - H VAL 119 far 0 71 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 98 99 100 98 3.2-3.5 3942/3921=52, 3895=49, 3937/3916=47, 584/531=33...(13) HA ALA 116 + H LEU 118 OK 27 87 33 96 4.0-5.0 3.6/574=66, 4.9/1694=36, 3895=31, 584/531=27...(12) HA GLN 59 - H LEU 118 far 0 95 0 - 7.3-9.1 HA ALA 116 - H ARG 123 far 0 35 0 - 8.0-9.0 QA GLY 127 - H ARG 123 far 0 27 0 - 8.5-13.4 HA ALA 115 - H ARG 123 far 0 45 0 - 9.1-10.6 QA GLY 106 - H LEU 118 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 0 100 0 - 8.0-15.3 QA GLY 106 - H GLY 127 far 0 65 0 - 9.4-20.1 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H ARG 124 + H GLU 125 OK 99 99 100 99 1.8-4.3 3.0/605=72, 590=68, 1337/1334=53, 1338/4.3=44...(10) Violated in 7 structures by 0.08 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-4.3 589=99, 605/3.0=85, 1334/1337=67, 4.3/1338=57...(11) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 100 2.7-4.0 609=95, 3.0/608=35, 5.1/3079=30, 1300/4.0=29...(17) H LEU 118 - H ARG 124 far 0 89 0 - 9.8-11.7 Violated in 7 structures by 0.05 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: H GLY 121 + H LEU 122 OK 99 100 100 99 2.3-2.4 617=82, 1319/1326=34, 1318/1324=33, 597/594=29...(14) H VAL 104 - H LEU 122 far 0 100 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.1-2.6 603=75, 3985/2.9=34, 3989/1324=29, 4.6/1326=27...(15) H LEU 118 - H LEU 122 far 0 89 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.8-3.9 597/592=82, 3.6/616=69, 3.0/614=67, 3614/2.5=61...(10) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.4-2.8 597=100, 1494/1493=45, 1496/1495=43, 594/592=36...(15) Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 99 2.4-2.8 596=79, 1493/1494=39, 1495/1496=36, 592/594=30...(12) H VAL 104 - H ASP 120 far 0 100 0 - 7.8-9.1 H ALA 115 - H ASP 120 far 0 73 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.5-2.8 532=91, 3969/807=39, 3979/806=35, 3967/3968=35...(15) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD2 PRO 97 - H ALA 55 far 0 83 0 - 7.0-8.7 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.2-8.3 QA GLY 128 - H ALA 55 far 0 100 0 - 9.8-22.5 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 55 far 0 68 0 - 9.6-11.5 HA HIS 51 + H ALA 55 far 0 92 0 - 9.9-10.2 Violated in 20 structures by 5.15 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.1-2.6 593=96, 2.9/3985=48, 1326/4.6=33, 1327/4.6=32...(15) HE21 GLN 59 - H LEU 118 far 0 22 0 - 4.7-8.8 H LEU 122 - H LEU 118 far 0 46 0 - 5.8-6.7 HE21 GLN 59 - H ARG 123 far 0 60 0 - 8.0-9.1 HE21 GLN 101 - H ARG 123 far 0 68 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.91: HA ARG 124 + H GLU 125 OK 91 97 100 95 2.1-3.2 3.6=67, 3.0/589=38, 3.0/1336=33, 573/4.3=28...(8) Violated in 1 structures by 0.02 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=96, 4083/3.0=75, ~4082=66, 4.8/1334=60...(10) HA GLU 54 - H GLU 125 far 0 57 0 - 7.6-13.8 HD2 PRO 97 - H GLU 125 far 0 89 0 - 7.9-13.8 HA VAL 104 - H GLU 125 far 0 100 0 - 9.2-13.9 Violated in 5 structures by 0.01 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 91 93 100 97 2.3-3.5 3.6=81, 3.0/609=48, 4034/5.3=22, 1232/5.3=22...(12) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 99 2.7-4.0 591=90, 608/3.0=34, 3079/5.1=29, 4.0/1300=29...(17) H ARG 108 - H LEU 118 far 0 43 0 - 6.6-9.2 H ARG 124 - H LEU 118 far 0 45 0 - 9.8-11.7 Violated in 8 structures by 0.07 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 3.5-4.3 4031/3.4=56, 614/593=54, 4027/612=48, 4032/4043=44...(10) HA GLU 125 - H ARG 123 far 0 85 0 - 5.7-9.3 HA ASP 120 - H LEU 118 far 0 45 0 - 6.6-7.0 Violated in 3 structures by 0.01 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 122 + H ARG 123 OK 96 100 100 96 3.2-3.6 3985=58, 2.9/593=44, 3.0/1884=25, 3.0/1881=24...(13) HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 3.0=100 HA GLN 107 - H LEU 118 far 0 37 0 - 7.8-9.7 HA LEU 122 - H LEU 118 far 0 46 0 - 8.1-8.9 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.3-10.8 HA ARG 108 - H LEU 118 far 0 46 0 - 8.9-10.1 HA ARG 123 - H LEU 118 far 0 38 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.4-4.5 2.5/3565=79, 2.5/3563=76, 1235/3.0=75, 4041=71...(18) QD ARG 123 - H LEU 118 far 0 45 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.9-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.5-5.0 HA GLN 107 - H LEU 122 far 0 98 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 3.9-4.2 3.6/592=74, 3.0/594=61, 610/593=61, 3.0/1323=55...(17) HA GLU 125 - H LEU 122 far 2 68 3 - 5.2-10.8 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.9-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 7.8-14.9 HA ALA 115 - H LEU 122 far 0 63 0 - 8.1-8.9 QA GLY 106 - H LEU 122 far 0 95 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 100 2.9-3.4 4006/3995=55, 4002/1324=50, 3963=49, 621/592=41...(13) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.4 592=100, 1326/1319=39, 1324/1318=39, 594/597=34...(14) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.0-7.5 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 118 + H GLY 121 OK 96 99 100 97 3.2-3.7 1857=65, 3.0/3907=36, 4004/1318=35, 4.5/1320=30...(10) HA2 GLY 57 - H GLY 121 far 0 99 0 - 8.1-8.8 HA ARG 103 - H GLY 121 far 0 87 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 HA ALA 115 - H GLY 121 far 0 83 0 - 7.3-8.1 HA GLN 59 - H GLY 121 far 0 100 0 - 9.0-10.3 QA GLY 127 - H GLY 121 far 0 97 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.1-4.3 3.6/597=76, 616/592=74, 4002/1318=54, 3.2/1321=53...(15) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.86: HA ALA 116 + H ASP 120 OK 86 100 100 86 3.9-4.6 1759/806=36, 5.4/625=35, 3959/807=31, 3890/805=20...(9) HA ALA 115 - H ASP 120 far 0 89 0 - 6.0-6.7 Violated in 17 structures by 0.21 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.75: HA ALA 117 + H ASP 120 OK 75 87 100 87 3.4-3.8 3900/1496=41, 3899/4.0=35, 3905=33, 5.4/624=24...(8) Violated in 13 structures by 0.05 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H VAL 119 OK 99 100 100 99 5.1-5.4 3.0/599=89, 1761/3979=59, 5.6/1312=49, 6.1/1309=42...(6) HA GLU 125 - H VAL 119 far 0 68 0 - 9.8-14.9 Violated in 20 structures by 0.62 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.77: HZ PHE 92 + H VAL 119 OK 71 71 100 100 3.6-4.5 2.2/582=68, 174/3969=59, 3966/3967=51, 181/3979=48...(14) HE22 GLN 107 + H VAL 119 OK 20 89 25 92 5.2-7.1 2.3/1308=80, 1244/5.0=45, 3914/5.0=27 HE22 GLN 59 - H VAL 119 far 12 100 13 - 5.2-8.4 QD PHE 92 - H VAL 119 far 0 100 0 - 6.6-7.2 H LEU 96 - H VAL 119 far 0 87 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 3 assignments used, quality = 0.97: HZ PHE 92 + H ASP 120 OK 94 100 95 100 4.8-6.2 174/807=84, 181/806=81, 3966/3968=64, 117/624=57...(9) HE22 GLN 59 + H ASP 120 OK 38 65 95 61 4.2-6.6 868/625=31, 3892/624=21, 3976/806=17, 855/8.9=14 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.5-2.7 565=100, 2.9/1691=52, 1285/2.9=46, 3.6/3874=41...(21) H ARG 70 + H LEU 68 OK 43 65 83 80 3.6-4.5 196/3.6=33, 194/4.6=28, 195/4.6=24, 991/4.5=14...(9) H GLY 121 - H ALA 116 far 0 90 0 - 7.8-8.8 H VAL 104 - H ALA 116 far 0 90 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.4-2.6 533=100, 1294/2.9=55, 1695/1693=47, 1295/1691=40...(17) H ALA 61 - H ALA 116 far 0 73 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.7-5.0 544=100, 564/565=77, 1271/2.9=71, 2.9/975=62...(16) H GLY 110 - H ALA 116 far 0 99 0 - 7.5-8.4 Violated in 4 structures by 0.01 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 2 out of 3 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.5-2.8 494=97, 1219/3.2=43, 3577/728=38, 495/486=32...(16) H GLY 39 + H GLU 41 OK 26 85 50 60 3.1-5.6 646/727=23, 641/1558=22, 1561/1560=18, 6.8/1562=10...(6) H CYS 69 - H GLU 41 far 0 80 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.5-2.9 3.0=100 HA ALA 43 - H GLY 39 far 0 78 0 - 4.5-8.2 HA ALA 42 - H GLY 39 far 0 97 0 - 4.5-6.9 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.76: QD PRO 38 + H GLY 39 OK 76 81 100 94 2.7-3.4 2.0/645=39, 5.0=38, 4.4/642=27, 1476/643=26...(13) Violated in 1 structures by 0.02 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 3.6-4.5 1501/3.0=65, 1506/3.0=64, 1559=55, 1.8/1561=53...(17) Violated in 17 structures by 0.26 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.4-5.8 1.8/643=77, 4.4/640=68, 1498/4.8=46, 7.0=35 HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.8-9.1 Violated in 2 structures by 0.05 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.96: HB3 ASP 37 + H GLY 39 OK 96 100 98 99 2.6-5.9 1.8/642=84, 1476/640=73, 1483/4.8=52, 7.0=38 Violated in 5 structures by 0.13 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.3-4.5 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.2-6.6 Violated in 2 structures by 0.03 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 1.7-3.4 2.0/640=77, 3/3.6=60, 2529=55, 1526/646=36...(14) HB3 PRO 38 + H GLY 39 OK 63 63 100 100 1.9-4.0 3.9=91, 2.9/640=63, 2.2/2529=39, 1503/3.0=30...(12) HB2 GLU 41 - H GLY 39 far 3 100 3 - 4.4-8.2 Violated in 1 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 42 + H GLY 39 OK 98 99 100 99 2.1-3.8 1504/3.0=69, 1510/3.0=65, 1517/3.9=58, 1526/4.8=54...(7) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.97: HD1 TRP 72 + H ARG 44 OK 97 100 98 100 3.1-5.5 54=87, 223/3.6=82, 52/128=56, 226/3.8=41...(8) HZ PHE 47 - H ARG 44 far 0 100 0 - 7.9-10.5 Violated in 5 structures by 0.13 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.62: HD1 TRP 72 + HE ARG 44 OK 62 97 65 98 2.8-7.2 1832/2.9=53, 52/650=46, ~253=44, ~1836=39...(8) HZ PHE 47 - HE ARG 44 far 0 99 0 - 6.2-11.7 H LEU 86 - HE ARG 44 far 0 100 0 - 7.6-12.8 Violated in 15 structures by 0.77 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.82: HA GLU 41 + HE ARG 44 OK 82 100 98 84 1.8-5.8 52/648=52, 6.4/653=35, 128/7.4=29, 130/7.8=27 Violated in 1 structures by 0.03 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 far 5 71 8 - 4.9-10.1 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 8.3-16.6 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 poor 11 65 43 41 4.4-8.9 6.4/650=41 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 7.7-14.4 HB2 MET 83 - HE ARG 44 far 0 83 0 - 7.8-12.1 Violated in 17 structures by 1.25 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HE ARG 44 far 6 55 10 - 4.8-9.9 Violated in 20 structures by 2.73 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HE ARG 44 far 5 46 10 - 4.8-9.9 Violated in 20 structures by 2.70 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.2-3.7 4.0=100 ?HB3 LEU 73 - HE ARG 44 far 9 86 10 - 4.8-9.9 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 4.9-5.2 3.0/397=90, 3.0/662=72, 5.3/664=62, 2487/668=56...(15) Violated in 18 structures by 0.15 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.7-3.7 2.2/664=90, 2.1/1961=63, 1962=55, 1170/2.9=52...(15) HB2 PHE 47 - H ARG 46 far 2 81 3 - 4.7-6.0 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 99 4.1-4.6 675/397=73, 3.0/658=58, 2508/668=48, 6.1/664=41...(11) HB2 CYS 49 - H ARG 46 far 2 60 3 - 5.2-7.5 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 3.6-4.1 3.6/126=78, 3.0/127=71, 1847=63, 1846/397=51...(18) HB3 TRP 72 - H ARG 46 far 2 65 3 - 5.6-9.4 QB PRO 40 - H ARG 46 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 1 assignment used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.0-2.3 3.4=57, 2.2/661=35, 2.1/666=35, 4.0/397=25...(15) Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 46 OK 94 97 98 99 3.2-4.2 1.8/667=64, 1872=50, 685/126=48, 3.1/671=37...(14) QB ARG 48 - H ARG 46 far 13 89 15 - 3.9-5.6 Violated in 14 structures by 0.21 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.89: QG ARG 46 + H ARG 46 OK 84 85 100 99 2.7-3.7 2.1/664=77, 2.1/661=52, 4.2=47, 4.3/397=32...(15) HG LEU 45 + H ARG 46 OK 32 95 35 98 2.3-5.5 3.0/665=50, 3.0/667=45, 2.1/671=41, 2.1/669=41...(13) QG ARG 48 - H ARG 46 far 5 97 5 - 3.9-7.0 QB ALA 43 - H ARG 46 far 2 85 3 - 4.1-4.7 Violated in 9 structures by 0.10 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 3.0-4.3 1.8/665=81, 687/126=52, 4.6=51, 3.1/671=44...(13) Violated in 6 structures by 0.17 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.54: QD2 LEU 68 + H ARG 46 OK 54 95 58 99 4.1-7.3 2505/3.4=74, 2532=64, 2533/397=43, 2508/662=39...(10) HG LEU 65 - H ARG 46 far 0 78 0 - 9.3-12.4 Violated in 20 structures by 1.12 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 2.1-5.0 1952=94, 3.1/665=77, 2.1/671=74, 3.1/667=72...(17) HG LEU 73 - H ARG 46 far 0 65 0 - 9.7-13.7 Violated in 12 structures by 0.29 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.3-4.7 3.1/665=76, 2.1/669=73, 3.1/667=72, 690/126=64...(17) QD1 LEU 87 - H ARG 46 far 0 89 0 - 5.8-9.4 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.7-10.9 QD1 LEU 84 - H ARG 46 far 0 89 0 - 9.9-11.5 Violated in 10 structures by 0.06 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.5-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 4.2-4.8 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(13) HA ARG 66 - H PHE 47 far 0 68 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.7-3.5 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(13) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.3 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(12) HB2 CYS 49 - H PHE 47 far 0 60 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 2.9-3.6 745/132=48, 1846=42, 1810/674=38, 663/397=34...(11) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.4-10.1 QB PRO 40 - H PHE 47 far 0 83 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 98 2.3-3.3 4.0=72, 3.4/397=53, 2505/2533=33, 5.2/673=21...(14) HB2 LEU 65 - H PHE 47 far 0 99 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 3 out of 6 assignments used, quality = 0.96: QB ALA 43 + H PHE 47 OK 70 96 80 92 4.1-5.3 1627/677=54, 1653/397=40, 4.8/676=37, 1633/2533=36...(6) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.2-4.6 4.3=85, 2.1/677=83, 4.2/397=53, 6.7/131=22...(10) QG ARG 48 + H PHE 47 OK 60 100 65 93 3.6-6.4 747/132=57, 1987/131=33, 6.9/674=21, 6.9/675=21...(11) HG LEU 45 - H PHE 47 poor 19 99 25 77 4.5-7.6 758/673=36, 5.7/397=34, 6.5/677=24, 1949/7.4=17 QB ALA 95 - H PHE 47 far 0 98 0 - 9.1-9.9 Violated in 3 structures by 0.01 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 2 97 3 - 5.0-8.5 Violated in 20 structures by 3.02 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 42 + H LEU 45 OK 88 90 100 97 3.2-4.2 1583/685=57, 1948/688=53, 1578=37, 5.4/130=28...(11) HA ALA 43 + H LEU 45 OK 85 100 90 95 3.9-5.0 3.6/124=54, 1584/684=44, 1578=39, 1576/126=32...(10) HA LEU 68 - H LEU 45 far 0 73 0 - 7.3-10.5 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 4.2-5.3 2.2/684=92, 661/126=68, 53/5.8=41, 712/124=39...(13) HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.5-10.4 HA LEU 73 - H LEU 45 far 0 100 0 - 9.5-11.1 Violated in 9 structures by 0.04 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 TRP 72 + H LEU 45 OK 27 65 65 63 4.5-7.5 2643/4.6=21, 2633/6.2=19, 1807/4.6=13, 1812/4.6=12...(7) QB PRO 40 - H LEU 45 far 0 100 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.98: QB ARG 46 + H LEU 45 OK 98 99 100 99 4.1-4.6 664/126=74, 2.2/682=50, 5.9/685=31, 5.9/687=30...(13) Violated in 20 structures by 0.37 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.0-3.0 1.8/687=66, 4.0=55, 3.0/686=46, 665/126=44...(17) QB ARG 48 - H LEU 45 far 7 89 8 - 3.9-5.9 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.92: HG LEU 45 + H LEU 45 OK 92 95 98 100 1.8-4.0 1949=62, 2.1/688=51, 3.0/685=49, 2.1/690=49...(14) QG ARG 48 - H LEU 45 poor 14 97 43 33 3.6-7.4 748/3.0=17, 8.1/684=6, ~747=5, 1943/4.4=5...(6) QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-5.0 QG ARG 46 - H LEU 45 far 0 85 0 - 4.5-6.0 Violated in 14 structures by 0.33 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.1-3.5 1.8/685=77, 4.0=65, 3.0/686=51, 3.1/688=48...(15) QB ALA 42 - H LEU 45 far 3 63 5 - 4.3-5.1 Violated in 1 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.9-4.2 1950=79, 2.1/686=71, 2.1/690=67, 3.1/685=63...(16) Violated in 12 structures by 0.15 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.3-4.2 2.1/1949=74, 2.1/688=73, 4.4=70, 3.1/685=66...(15) QD1 LEU 87 - H LEU 45 far 0 89 0 - 5.1-9.1 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.3-11.1 Violated in 20 structures by 0.25 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.22 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 2.2-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.84: HA TRP 72 + H ALA 43 OK 84 99 85 100 3.8-6.9 1632/2.9=94, ~1652=48, ~1630=45, ~2633=45...(9) Violated in 3 structures by 0.18 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.90: QD ARG 46 + H ALA 43 OK 90 90 100 99 3.9-5.2 ~1584=67, ~1627=65, 1580/3.0=48, 712/121=45...(8) HA LEU 73 - H ALA 43 far 0 100 0 - 8.0-10.0 HD2 ARG 70 - H ALA 43 far 0 97 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 100 100 100 100 5.0-5.4 3.0/121=82, 4.8/1654=61, ~716=41, ~1655=41...(11) QB PRO 40 + H ALA 43 OK 98 100 100 98 4.2-4.9 2.2/740=80, ~1631=52, 5.1/129=42, 7.0/698=28...(11) HB3 TRP 72 + H ALA 43 OK 63 65 98 99 3.4-5.4 3.0/693=56, ~1630=51, 2633/2.9=48, ~2635=42...(13) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 7 57 13 - 4.8-8.8 Violated in 18 structures by 2.58 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.1-7.5 QG ARG 48 - H ALA 43 far 0 97 0 - 7.0-10.8 QG ARG 74 - H ALA 43 far 0 78 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.79: QB ALA 42 + H ALA 43 OK 79 83 100 96 2.5-3.0 3.5=72, 2.1/699=28, 700/4.6=28, 4.6/1654=28...(13) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 88 90 100 97 3.4-3.6 3.6=75, 2.1/698=66, 5.0/1654=26, 5.4/129=17...(13) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.0-6.6 HA LEU 68 - H ALA 43 far 0 73 0 - 6.5-9.9 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 42 + H ALA 42 OK 89 95 100 94 2.0-2.2 2.9=85, 698/4.6=20, 727/4.6=17, 5.7/701=11...(10) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.82: HB3 GLU 41 + H ALA 42 OK 82 100 100 82 3.5-3.9 4.6=47, 733/4.6=37, 5.7/700=25, ~1585=18 QB ARG 48 - H ALA 42 far 0 89 0 - 8.4-10.4 HG LEU 87 - H ALA 42 far 0 98 0 - 9.7-13.2 Violated in 18 structures by 0.17 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.94: QB PRO 40 + H ALA 42 OK 85 95 100 90 4.6-5.1 5.8/701=53, 6.6=48, 7.0/700=38, 695/4.6=19 HB3 TRP 72 + H ALA 42 OK 58 93 85 73 4.8-6.4 2633/5.8=45, 703/579=31, 695/4.6=12, 10/6.9=12 HA ARG 44 - H ALA 42 far 0 90 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.94: HB3 TRP 72 + H ARG 44 OK 77 99 90 86 2.0-5.3 2633/3.6=46, 3.9/54=37, 2643=21, 702/579=10...(11) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 QB PRO 40 - H ARG 44 far 14 81 18 - 4.4-5.4 QB TYR 52 - H GLU 54 far 5 47 10 - 4.5-5.3 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 3.4-5.1 1.8/706=92, 3.6/710=85, 3.0/709=77, 3.0/707=77...(11) QD ARG 74 - H ARG 44 far 0 98 0 - 6.7-9.4 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 2.7-5.1 3.6/710=73, 1.8/705=66, 3.0/709=64, 3.0/707=64...(12) HB2 CYS 69 - H ARG 44 far 2 71 3 - 5.3-9.0 HB3 ASP 37 - H ARG 44 far 0 95 0 - 8.1-12.6 HB3 PHE 50 - H ARG 44 far 0 96 0 - 9.9-11.5 Violated in 3 structures by 0.02 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-4.6 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=67...(12) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.3 3.8=100 QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.9-8.3 QD2 LEU 62 - H GLU 54 far 0 77 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.7-4.4 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=66...(12) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.7-10.6 QD2 LEU 65 - H GLU 54 far 0 49 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.85: HB2 ARG 44 + H ARG 44 OK 85 85 100 100 2.2-3.6 3.8=92, 2.9/709=40, 2.9/707=39, 3.6/706=36...(12) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 15 98 15 - 4.3-6.0 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.6-8.2 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.9-8.4 HA ARG 48 - H ARG 44 far 0 80 0 - 7.8-9.3 HD3 PRO 98 - H GLU 54 far 0 99 0 - 7.9-10.1 HA ARG 66 - H ARG 44 far 0 47 0 - 8.9-11.7 QA GLY 128 - H GLU 54 far 0 97 0 - 9.3-21.5 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.72: QD ARG 46 + H ARG 44 OK 72 81 100 89 4.6-5.7 661/127=40, 682/124=35, 694/121=33, 1580/3.6=31...(7) HD3 PRO 97 - H GLU 54 far 2 76 3 - 5.6-7.3 HB2 PHE 47 - H ARG 44 far 2 72 3 - 5.2-7.8 HA LEU 73 - H ARG 44 far 0 53 0 - 7.2-9.1 HB2 PHE 50 - H ARG 44 far 0 82 0 - 10.0-11.2 Violated in 18 structures by 0.46 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.3-2.8 3.3=100 HB3 PRO 97 - H GLU 54 far 0 83 0 - 5.1-7.3 HG LEU 68 - H ARG 44 far 0 51 0 - 6.1-10.5 HB3 GLU 60 - H GLU 54 far 0 97 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 97 2.2-3.6 3.8=77, 4.6/124=32, 3.6/1834=24, 2.9/709=23...(12) HB3 LEU 68 - H ARG 44 far 2 65 3 - 4.1-7.9 Violated in 13 structures by 0.03 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.2-2.9 1655=85, 2.9/121=49, 223/54=35, 1825/3.8=20...(17) HG LEU 45 - H ARG 44 far 2 79 3 - 3.8-6.7 QG ARG 48 - H ARG 44 far 0 76 0 - 5.0-9.0 QB ALA 95 - H GLU 54 far 0 100 0 - 6.4-7.3 QG ARG 74 - H ARG 44 far 0 60 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.66 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.98: HA GLU 53 + H GLU 54 OK 98 100 100 98 2.1-2.3 3.6=87, 96/4.8=31, 3.0/2097=21, 3.0/2095=20...(12) HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.5-7.0 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.0-9.1 HA THR 56 - H GLU 54 far 0 87 0 - 7.0-7.4 HA GLU 67 - H ARG 44 far 0 55 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 10 69 15 - 4.3-6.0 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.6-8.2 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.9-8.4 HA ARG 48 - H ARG 44 far 0 100 0 - 7.8-9.3 HD3 PRO 98 - H GLU 54 far 0 82 0 - 7.9-10.1 QA GLY 128 - H GLU 54 far 0 81 0 - 9.3-21.5 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 42 + H ARG 44 OK 98 100 100 98 4.1-4.7 3.6/121=58, 2.9/579=53, 5.0/722=43, 5.4/128=36...(12) HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA LEU 68 - H ARG 44 far 0 99 0 - 5.6-8.9 HA LEU 96 - H GLU 54 far 0 80 0 - 5.7-7.2 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.3 3.6=96, 96/4.8=30, 2182/3.0=22, 3.0/1343=20...(11) HA THR 56 - H GLU 54 far 0 81 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.2-2.9 3.6=99, 2.9/121=50, 223/54=34, 1825/3.8=23...(19) HG LEU 45 - H ARG 44 far 2 99 3 - 3.8-6.7 QG ARG 48 - H ARG 44 far 0 97 0 - 5.0-9.0 QB ALA 95 - H GLU 54 far 0 81 0 - 6.4-7.3 QG ARG 74 - H ARG 44 far 0 81 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.4-9.4 HA3 GLY 94 - H VAL 104 far 0 93 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.7-4.7 3591/3.2=80, 3589/728=71, 3356=62, 1220/494=56...(11) Violated in 3 structures by 0.02 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 4 out of 9 assignments used, quality = 0.99: QQG VAL 104 + H VAL 104 OK 95 97 100 98 1.8-2.6 3.2=63, 1.9/728=60, 1219/494=34, 3578/3.6=24...(14) QD1 LEU 122 + H VAL 104 OK 68 95 100 72 2.1-3.2 3994/486=19, 4007/3561=17, 452/3.0=14, 3559/3.6=14...(11) QD1 ILE 100 + H VAL 104 OK 46 100 98 47 2.8-3.3 2732/737=18, 3488/486=12, 3501/738=12, 2731/3.0=7...(6) QD2 LEU 122 + H VAL 104 OK 24 93 53 50 2.9-4.7 4008/3561=18, 3556/4.7=9, 3543/3569=8, ~452=6...(9) QG2 ILE 100 - H VAL 104 far 0 87 0 - 5.2-5.8 QG2 VAL 77 - H GLU 41 far 0 84 0 - 9.0-11.8 QD2 LEU 86 - H GLU 41 far 0 82 0 - 9.2-12.6 QG1 VAL 77 - H GLU 41 far 0 62 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.79: QB ALA 42 + H GLU 41 OK 79 85 100 93 4.1-4.4 700/4.6=43, 5.8=27, 5.7/736=20, 5.7/733=20...(15) QB ALA 102 - H VAL 104 far 15 100 15 - 4.5-5.0 HB3 LEU 118 - H VAL 104 far 0 83 0 - 5.1-6.9 Violated in 20 structures by 0.51 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 7 assignments used, quality = 0.88: HB VAL 104 + H VAL 104 OK 88 100 100 88 2.2-2.7 3576=50, 3577/494=29, 1.9/726=27, 3598/738=22...(9) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.1-5.8 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.4-8.8 QB ARG 123 - H VAL 104 far 0 99 0 - 7.8-9.8 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.1-10.3 HB3 PRO 126 - H VAL 104 far 0 90 0 - 9.3-17.2 QB ARG 70 - H GLU 41 far 0 76 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.6-4.7 3561=91, 3552/3.6=71, 3.3/3569=67, 3.3/3567=53...(13) HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.6-7.7 HA LEU 73 - H GLU 41 far 0 100 0 - 6.6-8.6 QD ARG 124 - H VAL 104 far 0 75 0 - 6.8-13.4 QD ARG 46 - H GLU 41 far 0 85 0 - 7.8-8.6 HD2 ARG 70 - H GLU 41 far 0 99 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.0-3.4 3.6=100 HB3 TRP 72 - H GLU 41 poor 10 96 28 38 3.0-6.1 10/3.5=15, 2633/7.8=14, 702/4.6=13, 695/8.0=3 HA ARG 44 - H GLU 41 far 0 87 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.93: HB3 GLU 41 + H GLU 41 OK 93 96 100 98 2.1-3.6 1.8/736=74, 4.0=49, 3.0/734=46, 3.0/735=43...(8) HG2 ARG 103 - H VAL 104 poor 19 54 35 - 2.9-4.7 HB ILE 100 - H VAL 104 far 2 83 3 - 4.0-4.8 HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.6-9.7 HB3 ARG 124 - H VAL 104 far 0 81 0 - 7.5-13.6 QB ARG 48 - H GLU 41 far 0 71 0 - 9.0-11.3 HG LEU 87 - H GLU 41 far 0 100 0 - 9.3-13.0 Violated in 16 structures by 0.33 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.97: HG2 GLU 41 + H GLU 41 OK 97 100 100 97 1.8-3.5 1.8/735=65, 26/736=65, 3.0/733=55, 4.9=32...(8) QB GLN 107 - H VAL 104 far 0 62 0 - 4.3-5.8 QG GLU 125 - H VAL 104 far 0 72 0 - 6.4-13.3 QG GLU 99 - H VAL 104 far 0 68 0 - 6.8-7.5 HB2 LEU 87 - H GLU 41 far 0 99 0 - 10.0-12.5 Violated in 7 structures by 0.10 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLU 41 + H GLU 41 OK 99 100 100 99 1.9-3.4 1.8/734=78, 3.0/736=63, 3.0/733=61, 4.9=38...(9) HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.9-11.4 Violated in 2 structures by 0.01 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 9 assignments used, quality = 0.94: HB2 GLU 41 + H GLU 41 OK 94 100 100 94 2.6-2.9 1.8/733=63, 26/734=47, 4.0=41, 3.0/735=39...(7) QG PRO 38 - H GLU 41 far 5 98 5 - 3.7-7.5 HB3 PRO 38 - H GLU 41 far 4 71 5 - 3.6-7.9 HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.9-6.1 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.0-5.9 QB GLU 99 - H VAL 104 far 0 81 0 - 7.3-7.9 HB2 GLU 125 - H VAL 104 far 0 84 0 - 8.0-13.5 HB3 PRO 58 - H VAL 104 far 0 64 0 - 8.6-10.9 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.5-10.1 Violated in 4 structures by 0.08 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.71: HA ILE 100 + H VAL 104 OK 71 79 100 90 3.7-4.4 3455/4.7=36, 3549/4.8=31, 3548/4.8=29, 5.4/3526=25...(10) HA ALA 43 - H GLU 41 far 0 68 0 - 6.5-7.4 Violated in 15 structures by 0.21 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 100 3.1-3.7 3526=69, 244/486=58, 3598/728=56, 516/494=51...(14) HD3 PRO 109 - H VAL 104 far 0 78 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 99 - H VAL 104 far 0 65 0 - 6.9-7.7 HA PRO 98 - H VAL 104 far 0 89 0 - 7.1-8.0 HA LEU 118 - H VAL 104 far 0 93 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.82: HA PRO 40 + H ALA 43 OK 82 89 100 93 3.1-3.6 1631/2.9=78, 5.3/129=34, 2.2/695=24, 7.6/698=18...(7) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA ARG 66 - H ARG 48 far 0 90 0 - 8.9-10.3 HA3 GLY 94 - H ARG 48 far 0 63 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + H ARG 48 OK 99 100 100 99 2.1-4.4 4.1=93, 674/132=51, 1810/745=30, ~1998=25...(8) QD ARG 46 - H ARG 48 far 2 78 3 - 4.4-6.5 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.1-5.9 Violated in 18 structures by 0.27 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.6-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 2.3-4.4 2.1/747=86, 1173/3.0=70, 5.2=56, 1981/4.3=42...(9) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.7-10.7 Violated in 12 structures by 0.04 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.84: HA ARG 44 + H ARG 48 OK 84 87 100 96 3.8-4.7 676/132=59, 1810/742=46, 5.3/1958=42, 1809/4.1=42...(7) HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.6-11.2 QB PRO 40 - H ARG 48 far 0 92 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.6 3.3=100 HG LEU 87 - H ARG 48 far 0 93 0 - 6.4-9.6 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.9-10.5 HG LEU 86 - H ARG 48 far 0 97 0 - 9.5-14.1 HG LEU 84 - H ARG 48 far 0 73 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + H ARG 48 OK 97 99 100 98 1.9-4.0 1989=55, 2.1/744=52, 763/138=42, ~1173=29...(12) QG ARG 46 - H ARG 48 far 4 76 5 - 4.3-5.8 HG LEU 45 - H ARG 48 far 0 98 0 - 5.3-7.2 QB ALA 43 - H ARG 48 far 0 92 0 - 6.1-7.0 QB ALA 95 - H ARG 48 far 0 96 0 - 7.7-8.7 Violated in 6 structures by 0.12 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.1-5.0 1954=100, 764/1958=74, 6.4/745=34, 7.8/136=24...(9) QD1 LEU 87 - H ARG 48 poor 12 98 25 49 4.6-7.9 304/4.3=23, 8274/8.1=22, 3095/6.3=15 QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.9-8.2 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.4-11.0 Violated in 6 structures by 0.05 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.6-10.9 QD ARG 46 - H LEU 73 far 0 98 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.99: HB3 TRP 72 + H LEU 73 OK 99 100 100 99 3.4-3.9 2641=68, 1.8/2646=57, 228/315=55, 3.9/316=40...(15) QB PRO 40 - H LEU 73 poor 7 63 33 32 4.4-5.1 1567/5.9=13, 227/3.6=13, 230/2646=6, 251/7.6=5 HD3 ARG 78 - H LEU 73 far 0 99 0 - 8.5-13.2 Violated in 10 structures by 0.04 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.62: QB GLN 71 + H LEU 73 OK 62 100 63 99 4.4-5.8 2341/315=72, 5.3/319=41, 6.3=38, 6.4/750=31...(15) HG3 MET 83 - H LEU 73 far 5 95 5 - 4.9-7.0 HG3 PRO 40 - H LEU 73 far 0 68 0 - 5.9-7.5 HB2 LEU 68 - H LEU 73 far 0 68 0 - 6.6-9.9 QB GLU 67 - H LEU 73 far 0 92 0 - 8.4-10.2 Violated in 17 structures by 0.80 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.7-3.9 1.8/753=71, 4.0=70, 3.1/1928=52, 3.1/106=50...(24) ?HB3 LEU 73 + H LEU 73 OK 85 92 100 92 2.0-3.5 1907=37, 1920/1928=32, 235/3.0=32, 998/290=28...(9) Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.0-3.5 1906=78, 2649/3.0=73, 1895/1928=67, 1900/4.0=66...(12) QD2 LEU 68 - H LEU 73 far 0 100 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 0.96: ?HB3 LEU 73 + H LEU 73 OK 88 98 100 90 2.0-3.5 8277/1928=32, 1931/106=31, 236/3.0=31, 2634/750=26...(10) HG LEU 73 + H LEU 73 OK 70 100 70 100 1.5-4.5 2.1/1928=60, 2.1/106=57, 1936=54, 3.0/753=49...(23) QD1 LEU 45 - H LEU 73 far 0 65 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.6-4.0 1928=98, 2.1/106=71, 2.1/1936=60, 3.1/753=58...(27) ?HB3 LEU 73 - H LEU 73 poor 19 38 100 50 2.0-3.5 237/3.0=13, 1777/106=13, 1002/290=11, 1915/1936=10...(10) HB3 ARG 44 - H LEU 73 poor 19 76 25 - 3.8-6.1 Violated in 4 structures by 0.02 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 50 + H CYS 49 OK 99 100 100 100 4.5-4.7 3.0/141=84, 3.0/2026=46, 3.0/2025=42, 6.0/761=37...(10) Violated in 19 structures by 0.20 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.71: HA ARG 46 + H CYS 49 OK 71 83 100 86 3.3-4.4 2003/761=43, 2002/760=39, 5.4/759=32, 6.9/138=21...(6) HA PHE 92 - H CYS 49 far 0 99 0 - 8.9-10.0 Violated in 7 structures by 0.05 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.23: HA LEU 45 + H CYS 49 OK 23 98 28 84 4.6-5.8 1958/138=53, 5.4/757=38, 748/763=23, 747/4.0=13...(6) HA2 GLY 94 - H CYS 49 far 0 100 0 - 9.3-11.0 Violated in 20 structures by 1.00 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.2-3.6 1.8/761=79, 4.0=75, 773/141=41, 2002/757=28...(10) Violated in 1 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 49 + H CYS 49 OK 97 100 100 97 2.3-3.3 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=25...(10) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.70: QB ARG 48 + H CYS 49 OK 70 71 100 99 3.0-3.4 4.0=85, 2.1/763=64, 3.3/138=60, 5.9/141=26...(10) HG LEU 87 - H CYS 49 far 0 100 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 3.9-4.6 4.3=84, 2.1/762=77, 747/138=62, 6.5/761=24...(13) QG ARG 46 - H CYS 49 far 6 76 8 - 4.5-6.1 HG LEU 45 - H CYS 49 far 0 98 0 - 6.3-8.3 QB ALA 95 - H CYS 49 far 0 96 0 - 6.4-7.5 QB ALA 43 - H CYS 49 far 0 92 0 - 7.4-8.7 Violated in 18 structures by 0.22 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 65 + H LEU 93 far 0 85 0 - 7.0-8.0 HB3 GLN 101 + H LEU 93 far 0 92 0 - 7.4-9.5 HB VAL 104 + H LEU 93 far 0 100 0 - 7.6-8.7 HB2 PRO 109 + H LEU 93 far 0 71 0 - 8.1-10.0 Violated in 20 structures by 3.39 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 2.1-3.2 3282=84, 3.1/766=54, 3.0/2718=54, 3.1/3294=47...(18) HG LEU 62 - H LEU 93 far 0 60 0 - 5.3-8.1 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 1.9-4.2 2.1/2718=65, 3300=61, 2.1/3294=58, 3.1/765=53...(21) QG1 VAL 88 - H LEU 93 far 9 90 10 - 4.2-5.3 HB3 LEU 96 - H LEU 93 far 2 100 3 - 4.3-7.7 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.2-8.2 QD2 LEU 118 - H LEU 93 far 0 99 0 - 7.2-9.8 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.6-10.1 Violated in 11 structures by 0.28 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.0-4.2 2.1/766=64, 2.1/2718=61, 3294=55, 881/2.9=50...(20) QD1 LEU 65 + H LEU 93 OK 34 71 53 93 4.0-4.9 3230/3.6=33, 1170/421=31, 2261/1173=28, 3233/4.7=24...(13) Violated in 9 structures by 0.11 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 3.7-4.5 3332/2.9=71, 3357=61, 3318/3294=61, 3265/3285=49...(19) Violated in 0 structures by 0.00 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 48 + H PHE 50 OK 89 90 100 98 3.4-3.9 3.6/141=76, 1997=57, 6.0/773=34, 6.0/774=34...(8) Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 46 + H PHE 50 poor 17 83 20 - 5.1-6.4 HA PHE 92 + H PHE 50 far 0 99 0 - 7.3-8.1 Violated in 20 structures by 0.99 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: HB2 PHE 50 + H PHE 50 OK 98 100 100 98 2.3-2.7 1.8/775=68, 2021=67, 781/140=25, 2014/779=25...(10) HB2 PHE 47 - H PHE 50 far 0 97 0 - 4.2-6.0 QD ARG 46 - H PHE 50 far 0 98 0 - 5.9-8.7 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.4-4.3 4.4=96, 1.8/774=77, 760/141=70, 6.0/770=29...(9) HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.7-9.5 HB2 PHE 92 - H PHE 50 far 0 73 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.2-4.3 4.4=98, 1.8/773=78, 4.0/141=65, 6.0/770=30...(8) QD ARG 48 - H PHE 50 far 15 85 18 - 4.7-6.8 HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.98: HB3 PHE 50 + H PHE 50 OK 98 99 100 99 2.2-2.7 1.8/772=72, 2017=69, 2370/779=29, 4.6/140=25...(11) HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.1-11.1 HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.64: HG2 GLN 91 + H PHE 50 OK 64 100 100 64 2.9-4.3 8296/779=64 HG LEU 87 - H PHE 50 far 0 65 0 - 8.3-11.5 Violated in 1 structures by 0.01 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.55: QB ALA 95 + H PHE 50 OK 35 100 35 100 4.8-5.9 278/4.5=59, 1714/772=54, 2008/775=52, 8295/779=52...(13) QG ARG 48 + H PHE 50 OK 31 100 33 96 4.8-5.7 763/141=63, 3.4/770=55, 6.5/773=27, 6.5/774=27...(8) HG LEU 45 - H PHE 50 far 0 100 0 - 8.3-10.6 QB ALA 43 - H PHE 50 far 0 99 0 - 8.6-9.6 Violated in 20 structures by 0.33 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 68 + H PHE 50 OK 94 100 95 99 3.8-5.5 2509=83, 279/4.5=66, 2013/772=63, 2009/775=60...(6) Violated in 6 structures by 0.09 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.7-4.8 2370/775=64, 2014/772=57, 281/4.5=54, 2035/3.0=51...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 7.8-10.6 Violated in 7 structures by 0.14 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.6-4.2 3.0/796=86, 4.6=86, 2.5/75=76, 772/140=61...(11) HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.8-9.6 QD ARG 46 - H HIS 51 far 0 100 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.3-2.6 2057=80, 1.8/784=75, 2041/796=38, 4.0/320=35...(11) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 98 2.5-3.7 1.8/782=71, 4.0=70, 2038/796=34, 4.0/320=34...(10) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.7-7.7 Violated in 6 structures by 0.02 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.7-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 51 far 0 97 0 - 6.1-8.4 QG GLU 54 + H HIS 51 far 0 98 0 - 8.7-11.5 Violated in 20 structures by 2.04 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 4.0-4.8 1718/3.0=90, 1722/75=80, 8174/4.0=74, 1727/4.6=67...(15) QG ARG 48 - H HIS 51 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 6 assignments used, quality = 0.68: HD2 PRO 97 + H TYR 52 OK 68 100 70 98 5.2-6.3 3426/149=59, ~3382=47, 2061/791=44, 6.4/1727=43...(7) HA3 GLY 94 - H TYR 52 far 0 63 0 - 7.4-8.3 HA GLU 54 - H TYR 52 far 0 92 0 - 7.5-7.9 HA ARG 48 - H TYR 52 far 0 87 0 - 8.7-10.0 HD3 PRO 98 - H TYR 52 far 0 85 0 - 9.0-10.0 HD3 PRO 58 - H TYR 52 far 0 100 0 - 9.9-11.1 Violated in 20 structures by 0.71 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + H TYR 52 OK 95 96 100 99 4.0-4.3 4.3=73, 3.0/151=70, 782/4.6=39, 2051/792=31...(10) Violated in 20 structures by 0.32 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H TYR 52 OK 99 100 100 99 2.2-2.3 3.4=89, 2.1/62=47, 1713/1727=36, ~41=25...(11) Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.8-2.0 1727=100, 1718/151=54, 1713/791=53, 8166/2.9=52...(15) QG ARG 48 - H TYR 52 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.44: HG LEU 96 + H TYR 52 OK 44 97 50 92 5.4-8.0 ~1749=52, ~2060=49, 3310/1727=43, 6.2/789=39 HG2 GLN 91 - H TYR 52 far 0 71 0 - 6.3-8.3 Violated in 20 structures by 0.96 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 + H TYR 52 far 0 93 0 - 6.9-8.3 QB GLU 54 + H TYR 52 far 0 100 0 - 7.0-8.3 HG LEU 93 + H TYR 52 far 0 73 0 - 9.7-11.6 Violated in 20 structures by 1.41 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.2-2.3 2029=71, 81/75=31, 3.0/140=29, 3.0/781=26...(10) HA GLN 64 - H HIS 51 far 0 73 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + H GLU 53 OK 100 100 100 100 3.4-4.3 72/3.6=83, 262/4.0=72, 60/150=67, 2090/2093=48...(6) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA2 GLY 57 - H GLU 53 far 0 76 0 - 5.9-6.8 HA THR 56 - H GLU 53 far 0 78 0 - 5.9-7.4 HA GLU 60 - H GLU 53 far 0 99 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.1 2073=100, 41/150=35, 2084/2093=34, 72/797=19...(8) HD2 PRO 58 - H GLU 53 far 0 96 0 - 7.1-7.7 HA GLN 64 - H GLU 53 far 0 89 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.5-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-3.4 2093=100, 96/3.0=74, 2.5/803=69, 2.5/802=65...(16) HB3 GLN 64 - H GLU 53 far 0 90 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.2-3.6 4.0=100 HB2 LEU 65 - H GLU 53 far 0 68 0 - 8.4-10.1 QB ARG 123 - H GLU 53 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.2-3.5 4.0=87, 2.5/2093=73, 1.8/802=70, ~96=31...(10) HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.6-11.2 HB ILE 100 - H GLU 53 far 0 93 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 96 2.1-2.5 1.8/1494=65, 1496=52, 4.3/597=30, 3900/625=21...(11) QB TYR 52 - H ASP 120 far 0 99 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 98 100 100 98 2.6-4.0 3968=61, 2.1/806=54, 2.1/807=49, 3967/599=45...(10) HG2 PRO 58 + H ASP 120 OK 80 96 100 83 2.4-3.0 1317/597=31, 1489/1496=30, 1486/1494=28, 3890/624=23...(7) QB GLN 107 - H ASP 120 far 0 68 0 - 7.3-8.4 QG GLU 54 - H ASP 120 far 0 98 0 - 7.6-9.6 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.2-11.0 HG2 PRO 97 - H ASP 120 far 0 97 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.8-3.2 3981=82, 2.1/807=64, 2.1/3968=63, 3979/599=54...(18) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 3.6-4.1 3970=94, 2.1/806=76, 3969/599=70, 2.1/3968=69...(16) Violated in 3 structures by 0.02 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: QB GLU 54 + H ALA 55 OK 99 100 100 99 2.9-3.1 4.0=79, 2.1/809=71, 2115/2.9=43, ~2113=24...(11) HB3 PRO 97 - H ALA 55 far 0 81 0 - 7.7-9.9 HB3 GLU 60 - H ALA 55 far 0 98 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.91: QG GLU 54 + H ALA 55 OK 91 92 100 99 2.5-3.9 2.1/808=66, 4.4=57, 101/3.6=50, 1344/4.6=28...(14) HG2 PRO 97 - H ALA 55 far 0 100 0 - 7.8-10.6 QG GLU 125 - H ALA 55 far 0 71 0 - 7.9-16.8 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.3-10.0 HB VAL 119 - H ALA 55 far 0 98 0 - 10.0-11.6 Violated in 18 structures by 0.17 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.73: HB3 GLU 53 + H ALA 55 OK 73 73 100 99 2.6-4.4 ~1709=57, ~1710=47, ~2077=46, 3.0/3905=43...(12) HG2 ARG 123 - H ALA 55 far 0 99 0 - 6.9-10.1 HB ILE 100 - H ALA 55 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.83: QG2 THR 56 + H ALA 55 OK 83 83 100 100 3.7-4.3 2114/2.9=67, 4.0/153=60, ~8150=46, 2081/810=35...(17) Violated in 0 structures by 0.00 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.6-4.1 2186=96, 3.6/153=75, 2113/1707=65, 2117/3.6=62...(12) HD3 PRO 58 - H THR 56 far 0 81 0 - 6.6-6.9 HD2 PRO 97 - H THR 56 far 0 87 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 2.8-4.1 2.5/815=64, 2077/1707=62, 2091=55, 2078/818=54...(10) Violated in 1 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.0-5.1 2.5/814=71, 2096=67, 1.8/816=64, 2582/818=54...(10) HB3 GLU 60 - H THR 56 far 0 87 0 - 5.8-6.9 QB ARG 123 - H THR 56 far 0 95 0 - 7.6-9.7 Violated in 17 structures by 0.40 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.4-3.7 1.8/815=90, 2.5/814=83, 2094=83, 2081/818=66...(11) Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.6-2.9 1707=99, 2.9/153=49, 2106/3.0=42, 2077/814=38...(11) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.8-2.3 4.0=84, 704/3.0=74, 2.1/2119=60, 2114/3.6=40...(16) HB3 LEU 62 - H THR 56 far 0 71 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.58: HA THR 56 + H GLY 57 OK 58 65 100 89 3.4-3.5 3.6=62, 3.2/827=33, 4.5/826=23, 110/4.4=20...(8) HB THR 56 - H GLY 57 far 7 97 8 - 3.9-4.3 HA ALA 55 - H GLY 57 far 0 100 0 - 4.1-4.6 Violated in 20 structures by 0.39 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.9 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 5.2-5.5 HA GLU 60 - H GLY 57 far 0 100 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.99: HA GLU 54 + H GLY 57 OK 99 100 100 99 2.6-3.1 2.5/822=56, 2185=49, 3.4/825=41, 2113/826=39...(14) HD3 PRO 58 + H GLY 57 OK 40 93 48 91 4.5-4.8 4.8=55, ~2147=39, 859/398=26, 2160/400=24...(8) HD2 PRO 97 - H GLY 57 far 0 97 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.86: QB GLU 54 + H GLY 57 OK 86 87 100 99 4.2-4.6 2.1/825=63, 2.5/2185=55, 5.2/826=41, 2193/400=29...(14) HB2 GLU 53 - H GLY 57 far 7 68 10 - 3.8-6.2 HB3 GLU 60 - H GLY 57 far 0 100 0 - 5.3-6.2 QB ARG 123 - H GLY 57 far 0 68 0 - 6.6-8.4 Violated in 11 structures by 0.12 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.97: QG GLU 53 + H GLY 57 OK 91 98 95 98 3.7-5.6 1710/826=58, 2078/827=51, 814/4.6=36, 5.7/822=30...(10) HB2 GLU 60 + H GLY 57 OK 71 87 88 93 4.1-5.4 3.0/824=50, 2107/3.6=47, 2236/827=46, 4.1/398=38 Violated in 3 structures by 0.02 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLU 60 + H GLY 57 OK 94 99 98 98 3.6-5.6 2229/827=67, 2105/4.4=55, 2108/3.6=53, 2239/398=50 QG GLU 99 - H GLY 57 far 0 76 0 - 9.5-11.2 Violated in 18 structures by 0.40 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.78: QG GLU 54 + H GLY 57 OK 78 78 100 100 4.0-5.2 2.1/822=85, 3.4/2185=58, 5.5/826=47, 2190/400=38...(12) HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.6-6.9 HB VAL 119 - H GLY 57 far 0 90 0 - 8.3-9.6 HG2 PRO 97 - H GLY 57 far 0 100 0 - 8.5-11.0 QG GLU 125 - H GLY 57 far 0 87 0 - 9.6-16.3 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.8-11.9 Violated in 14 structures by 0.18 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 55 + H GLY 57 OK 98 99 100 99 4.3-4.5 8151=53, 4.5/819=46, 817/4.6=40, 8150/4.4=39...(12) Violated in 20 structures by 0.54 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.9-2.6 4.1=90, 3.2/819=70, 2.1/2118=41, 1773/4.6=40...(18) HB3 LEU 62 - H GLY 57 far 0 71 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-4.0 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 6.2-8.5 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 9.3-14.0 Violated in 11 structures by 0.15 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.83: HG2 GLN 59 + HE21 GLN 59 OK 83 85 100 97 2.8-4.1 3.5=89, 835/165=35, 2206/850=28, 2.5/848=21...(7) HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 7.7-10.0 Violated in 9 structures by 0.16 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.8-2.8 3.0=100 HA2 GLY 57 - H GLU 60 far 4 76 5 - 3.9-5.2 HA THR 56 - H GLU 60 far 0 78 0 - 5.9-6.6 HA ALA 117 - H GLU 60 far 0 97 0 - 7.3-9.1 HA GLU 53 - H GLU 60 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.87: HA2 GLY 57 + H GLN 59 OK 87 89 100 98 3.6-4.7 1.8/170=64, 2147/832=56, 3.7/834=51, 5.6/836=34...(7) HA ALA 117 - H GLN 59 far 7 90 8 - 4.7-6.4 HA GLU 60 - H GLN 59 far 0 100 0 - 5.3-5.5 HA THR 56 - H GLN 59 far 0 63 0 - 7.4-8.2 HA GLU 53 - H GLN 59 far 0 99 0 - 9.7-10.1 Violated in 19 structures by 0.44 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 2.8-3.9 2.3/836=75, 1.8/834=66, 2.3/2166=55, 2147/831=44...(9) HA ALA 63 - H GLN 59 far 0 100 0 - 7.5-8.4 HA TYR 52 - H GLN 59 far 0 100 0 - 7.9-8.5 HA GLU 114 - H GLN 59 far 0 98 0 - 8.3-9.7 Violated in 19 structures by 0.06 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 QA GLY 121 - H GLN 59 far 0 89 0 - 8.3-9.2 HA ALA 115 - H GLN 59 far 0 76 0 - 8.7-9.7 HA PRO 112 - H GLN 59 far 0 83 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.3/836=83, 1.8/832=82, 2.3/2166=64, 2164=52...(13) HA GLU 54 - H GLN 59 far 0 92 0 - 6.8-7.2 HA GLU 113 - H GLN 59 far 0 87 0 - 6.8-7.8 HD2 PRO 97 - H GLN 59 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.86: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 3.2-3.8 2.5/837=70, 1.8/2219=50, 2204/2.9=45, 2223=40...(13) HG2 GLU 113 - H GLN 59 far 0 85 0 - 7.7-8.7 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.5-11.1 Violated in 13 structures by 0.06 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.59: HG2 PRO 58 + H GLN 59 OK 59 60 100 98 3.5-3.7 2.3/832=54, 2.3/834=48, 1.8/2166=47, 1621/840=34...(12) HG3 GLU 113 - H GLN 59 far 0 99 0 - 8.1-10.4 Violated in 20 structures by 0.26 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 6 assignments used, quality = 0.94: QB GLN 59 + H GLN 59 OK 94 95 100 99 2.2-2.8 3.2=76, 2.5/835=45, 2.5/2219=31, 8137/840=28...(21) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.8-6.2 HB2 PRO 112 - H GLN 59 far 0 71 0 - 8.9-10.6 HB2 LEU 118 - H GLN 59 far 0 100 0 - 9.2-11.4 QB GLU 114 - H GLN 59 far 0 98 0 - 9.3-10.5 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + H GLN 59 OK 100 100 100 100 4.4-4.8 2198/2.9=84, 3.1/8308=66, 883/161=63, ~1873=58...(14) HG3 ARG 123 - H GLN 59 far 0 100 0 - 7.7-9.8 Violated in 2 structures by 0.00 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 62 + H GLN 59 far 0 99 0 - 5.8-6.8 QB ALA 115 + H GLN 59 far 0 99 0 - 7.3-8.2 Violated in 20 structures by 1.20 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 2.6-3.5 8137/837=80, 1621/836=64, 2138/3.9=54, 1619/8308=52...(16) Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + H GLN 59 OK 99 99 100 100 4.0-4.9 2140/3.9=71, 2131/3.9=70, 1760/832=70, 2156/834=68...(9) HG LEU 65 - H GLN 59 far 0 100 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.7-5.4 2196/2.9=88, 1619/840=84, 8308=81, 3.1/838=73...(20) Violated in 1 structures by 0.01 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.64: HD3 PRO 58 + HE21 GLN 59 OK 64 65 100 98 2.0-4.0 1.8/846=61, 866/1.7=46, 3.0/848=41, 5.6/165=36...(13) HA GLU 113 - HE21 GLN 59 far 0 97 0 - 6.2-9.9 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 8.1-10.1 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 3.4-5.1 3.7/829=68, 1316/3.5=65, 2.9/165=63, 867/1.7=61...(13) HA ALA 116 + HE21 GLN 59 OK 76 81 95 100 3.7-6.9 2.1/850=86, ~856=59, 4.9/849=40, 5.4/845=32...(13) HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.3-10.9 Violated in 3 structures by 0.04 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.76: HA ALA 117 + HE21 GLN 59 OK 76 78 98 100 1.9-5.6 2.1/849=88, 1624/850=72, ~855=63, 868/1.7=56 HA2 GLY 57 - HE21 GLN 59 far 10 97 10 - 3.6-6.7 HA GLU 60 - HE21 GLN 59 far 2 100 3 - 5.8-8.6 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.0-9.5 Violated in 1 structures by 0.05 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 2.2-5.2 1.8/843=93, 832/165=70, ~2162=62, ~866=51...(13) HA GLU 114 - HE21 GLN 59 far 0 98 0 - 6.7-10.5 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 8.6-10.1 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 9.4-11.3 Violated in 4 structures by 0.01 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + HE21 GLN 59 far 0 83 0 - 8.7-10.1 Violated in 20 structures by 4.33 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.94: HB3 PRO 58 + HE21 GLN 59 OK 83 99 85 99 3.1-5.1 2138/850=52, 3.0/843=50, 3.9/165=42, 8254/1.7=42...(15) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.1-4.3 3.9=97, 2.5/829=75, 3.2/165=49, ~867=36...(12) HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 9.4-12.2 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.83: QB ALA 117 + HE21 GLN 59 OK 83 95 95 92 3.3-6.5 2.1/845=60, 4.5/850=54, ~868=47, 4.9/844=19 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 6.7-8.0 Violated in 4 structures by 0.15 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 116 + HE21 GLN 59 OK 94 99 95 100 2.5-5.3 856/1.7=71, 1658=68, 1622/3.5=50, 8137/3.9=50...(17) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 5.4-8.5 Violated in 1 structures by 0.09 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 118 + HE21 GLN 59 far 2 95 3 - 5.8-9.4 QD1 ILE 100 + HE21 GLN 59 far 0 78 0 - 7.3-9.3 QG2 ILE 100 + HE21 GLN 59 far 0 100 0 - 8.9-9.8 QG1 VAL 88 + HE21 GLN 59 far 0 100 0 - 8.9-11.0 HB3 LEU 96 + HE21 GLN 59 far 0 87 0 - 9.8-12.2 Violated in 20 structures by 1.39 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 62 + HE21 GLN 59 OK 81 90 90 100 4.5-6.8 1619/850=83, 857/1.7=74, 2207/3.5=64, 2208/3.5=61...(9) Violated in 16 structures by 0.39 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 + HE21 GLN 59 far 0 99 0 - 7.0-8.8 Violated in 20 structures by 2.56 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.6-4.5 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 76 81 95 100 3.5-5.1 2138/856=51, 3.9/164=47, 8254=46, 3.0/866=44...(15) HB2 GLU 60 - HE22 GLN 59 far 1 57 3 - 3.9-9.8 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 6.5-10.6 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.6-11.4 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 8.3-10.6 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.57: QB ALA 117 + HE22 GLN 59 OK 57 63 95 96 2.8-6.3 2.1/868=70, 4.5/856=58, ~845=50, 5.8/167=18...(8) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.9-11.1 Violated in 1 structures by 0.10 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 59 OK 99 99 100 100 1.8-4.2 850/1.7=77, 1622/3.5=53, 8137/3.9=52, 2206/3.5=45...(18) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 5.1-9.3 Violated in 1 structures by 0.03 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 4.1-5.4 1619/856=79, 852/1.7=67, 2196/867=57, 2207/3.5=47...(12) Violated in 1 structures by 0.03 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.6=100 HA PHE 92 - H GLU 60 far 0 68 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.94: HD3 PRO 58 + H GLU 60 OK 94 99 100 95 4.2-4.7 834/4.7=59, 4.8/398=47, 7.1/2212=34, 2162/6.6=32...(7) HA GLU 54 - H GLU 60 far 0 99 0 - 6.9-7.7 HA GLU 113 - H GLU 60 far 0 71 0 - 8.0-9.0 Violated in 1 structures by 0.03 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 4 assignments used, quality = 0.73: HG2 GLU 60 + H GLU 60 OK 62 73 85 100 1.7-4.5 3.0/862=61, 1.8/2239=57, 3.0/2250=52, 2245=49...(17) HG3 GLU 60 + H GLU 60 OK 30 63 48 100 2.1-4.6 3.0/862=61, 1.8/2245=58, 3.0/2250=52, 2239=41...(17) HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.1-6.2 HG2 GLU 67 - H GLU 60 far 0 99 0 - 9.2-12.4 Violated in 18 structures by 0.33 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.2-3.4 2250=67, 1.8/862=62, 891/172=36, 138/2245=32...(17) QB GLN 59 + H GLU 60 OK 93 99 100 93 2.2-3.1 2212=58, 2.5/2220=28, 837/4.7=23, 2.5/2224=22...(13) HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.9-9.3 QB GLU 67 - H GLU 60 far 0 100 0 - 9.3-11.0 HB2 PRO 112 - H GLU 60 far 0 85 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.5-3.2 2251=71, 1.8/2250=59, 3.0/2245=35, 3.0/2239=34...(20) HB2 GLU 53 - H GLU 60 far 0 83 0 - 7.7-9.8 QB GLU 54 - H GLU 60 far 0 73 0 - 8.2-9.0 QB ARG 123 - H GLU 60 far 0 83 0 - 9.3-10.7 Violated in 2 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 63 + H GLU 60 OK 98 99 100 99 4.0-4.5 2225/3.0=84, 2234/862=61, ~389=38, 5.9/175=34...(7) HB2 LEU 96 - H GLU 60 far 0 96 0 - 10.0-13.7 Violated in 3 structures by 0.01 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H GLU 60 far 0 100 0 - 8.0-8.7 QB ALA 115 + H GLU 60 far 0 63 0 - 9.1-10.0 Violated in 20 structures by 3.15 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.8-4.2 1776=99, 2233/862=68, 2236/2250=61, 894/172=61...(11) Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 5 assignments used, quality = 0.93: HD3 PRO 58 + HE22 GLN 59 OK 89 95 95 100 2.8-5.6 843/1.7=73, 2162=58, ~846=53, 834/164=44...(11) HA GLU 113 + HE22 GLN 59 OK 29 100 33 89 5.0-8.4 1623/856=73, 3837/857=53, 3824/965=13 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 7.3-10.5 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 7.8-9.2 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 9.7-13.1 Violated in 13 structures by 0.10 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.8-4.4 2203/3.5=76, 2204/3.5=73, 2.9/164=61, 5.5=57...(14) HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.5-10.3 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 7.1-8.8 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 117 + HE22 GLN 59 OK 99 100 100 99 1.9-5.5 2.1/855=80, 1624/856=67, ~849=63, 845/1.7=51...(8) HA GLU 60 - HE22 GLN 59 far 5 90 5 - 4.6-8.7 HA THR 56 - HE22 GLN 59 far 0 93 0 - 7.1-12.0 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 10.0-13.7 Violated in 1 structures by 0.04 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.33: QE PHE 92 + H ALA 61 OK 33 95 35 99 5.2-7.6 110/872=58, 109/871=57, 187/177=46, 158/2.9=41...(9) QD PHE 50 - H ALA 61 far 0 96 0 - 6.5-7.1 HD2 HIS 51 - H ALA 61 far 0 100 0 - 7.8-8.9 Violated in 20 structures by 1.24 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.71: QD TYR 52 + H ALA 61 OK 60 60 100 100 3.6-4.7 1665/2.9=90, 2.2/871=78, ~233=63, ~1664=59...(7) HE22 GLN 64 + H ALA 61 OK 28 71 43 94 4.0-6.3 ~185=54, 1770/894=51, 925/4.1=42, 923/5.0=39...(6) Violated in 0 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 4.1-4.4 233/2.9=94, 46/872=66, ~244=60, 236/894=59...(7) Violated in 0 structures by 0.00 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 100 3.5-3.9 1605/2.9=79, 3.5/162=57, 875/177=54, 46/871=53...(9) Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.8 2.9=100 HB THR 56 - H ALA 61 far 0 85 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 7.9-9.0 HA THR 56 + H LEU 62 far 0 60 0 - 8.4-9.6 Violated in 20 structures by 3.94 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 3.3-4.1 1605/882=85, 872/177=72, 3.5/161=59, 5.3/877=52...(10) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.74: HA ALA 63 + H LEU 62 OK 74 100 75 99 5.0-5.2 3.0/176=81, 5.8=38, 6.0/883=32, 6.0/885=32...(14) HA TYR 52 - H LEU 62 far 15 100 15 - 4.9-6.4 HD2 PRO 58 - H LEU 62 far 0 96 0 - 6.4-7.3 HA GLN 64 - H LEU 62 far 0 89 0 - 6.9-7.2 HA GLU 114 - H LEU 62 far 0 90 0 - 9.8-10.9 Violated in 20 structures by 0.87 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 100 3.6-4.0 2215=69, 2198/883=48, 3.6/175=41, 1873/885=40...(18) HA PHE 92 - H LEU 62 far 0 68 0 - 5.3-6.5 HA PRO 112 - H LEU 62 far 0 95 0 - 7.4-8.6 HA GLN 91 - H LEU 62 far 0 100 0 - 9.9-10.7 Violated in 18 structures by 0.15 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLU 113 - H LEU 62 far 0 100 0 - 5.6-7.2 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.5-7.0 HA ARG 66 - H LEU 62 far 0 100 0 - 8.2-9.6 HD2 PRO 97 - H LEU 62 far 0 76 0 - 9.3-10.7 HD3 PRO 112 - H LEU 62 far 0 97 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.95: HG2 GLN 64 + H LEU 62 OK 95 100 95 100 4.3-6.2 1.8/880=96, 2329/3.6=75, 895/176=74, 2326/5.9=52...(11) HB3 ASP 120 - H LEU 62 far 0 100 0 - 9.6-10.8 Violated in 4 structures by 0.14 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.23: HG3 GLN 64 + H LEU 62 OK 23 71 35 93 4.5-7.7 1.8/879=55, 2349/3.6=46, 6.8/876=25, 7.4/887=20...(10) HG3 GLN 59 - H LEU 62 far 0 99 0 - 5.4-6.9 HG2 GLU 113 - H LEU 62 far 0 99 0 - 5.7-8.0 Violated in 20 structures by 1.39 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 2 out of 5 assignments used, quality = 0.70: HB2 GLU 60 + H LEU 62 OK 58 98 60 99 4.7-5.1 891/177=67, 2250/175=53, 5.6/882=34, 2236/1774=31...(15) QB GLN 59 + H LEU 62 OK 27 99 28 100 4.8-5.2 2.5/877=73, 897/176=57, 2214=51, 2212/175=50...(13) HB3 GLN 64 - H LEU 62 far 0 73 0 - 5.7-7.5 HB2 PRO 112 - H LEU 62 far 0 85 0 - 6.0-7.7 QB GLU 67 - H LEU 62 far 0 100 0 - 7.9-9.3 Violated in 20 structures by 0.38 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 61 + H LEU 62 OK 100 100 100 100 2.4-2.7 1670=86, 2.9/177=50, 1671/175=26, 1595/888=25...(26) HB3 PRO 112 - H LEU 62 far 0 97 0 - 6.5-8.7 HG LEU 96 - H LEU 62 far 0 76 0 - 7.2-10.3 HB3 GLU 113 - H LEU 62 far 0 81 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 62 + H LEU 62 OK 99 99 100 100 2.1-2.4 1.8/885=66, 3.0/884=50, 4.0=49, 899/176=43...(17) QB LEU 84 - H LEU 62 far 0 100 0 - 9.2-10.8 HG3 ARG 123 - H LEU 62 far 0 99 0 - 9.4-12.2 QD LYS 80 - H LEU 62 far 0 87 0 - 9.6-14.1 HG LEU 89 - H LEU 62 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.42: HG LEU 62 + H LEU 62 OK 42 100 43 100 3.1-4.6 2300=50, 2.1/888=49, 3.0/883=49, 3.0/885=48...(18) QB ALA 115 - H LEU 62 far 0 95 0 - 7.0-8.1 HB3 LEU 93 - H LEU 62 far 0 76 0 - 9.5-11.8 Violated in 20 structures by 0.63 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.5-3.5 1.8/883=73, 4.0=54, 3.0/884=54, 901/176=43...(17) HB3 LEU 65 - H LEU 62 far 0 85 0 - 6.1-7.2 Violated in 12 structures by 0.10 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.27: QG1 VAL 88 + H LEU 62 OK 27 98 28 99 5.0-6.4 2262/888=79, 2288/884=65, 2270/889=65, 2760/186=43...(7) HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.1-10.8 QD1 LEU 93 - H LEU 62 far 0 85 0 - 8.2-10.9 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.1-10.6 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.3-10.5 QG2 ILE 100 - H LEU 62 far 0 90 0 - 9.6-11.0 Violated in 20 structures by 1.14 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.3-4.5 2368/3.0=74, 2261/888=71, 1598/882=71, 2395/186=56...(21) QD2 LEU 89 - H LEU 62 far 0 63 0 - 8.2-9.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 9.1-12.0 Violated in 1 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.1-4.4 2.1/884=81, 2.1/889=66, 3.1/883=64, 3.1/885=62...(25) Violated in 17 structures by 0.46 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 2.5-4.0 2.1/884=84, 2.1/888=72, 2304=70, 3.1/883=67...(22) Violated in 5 structures by 0.01 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.90: HG2 GLU 60 + H ALA 61 OK 73 73 100 100 1.9-4.1 3.0/891=70, 5.0=54, 3.0/2252=48, 2227/3.6=46...(12) HG3 GLU 60 + H ALA 61 OK 62 63 100 99 2.7-4.2 3.0/891=70, 5.0=54, 1765/894=50, 3.0/2252=48...(12) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.4-6.1 HG2 GLU 67 - H ALA 61 far 0 99 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 99 100 100 99 2.2-2.7 4.1=59, 1.8/2252=48, 2250/172=47, 2465/894=37...(13) QB GLN 59 - H ALA 61 far 0 95 0 - 4.7-5.4 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.1-7.7 HB2 PRO 112 - H ALA 61 far 0 71 0 - 8.6-10.5 QB GLU 67 - H ALA 61 far 0 100 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 96 - H ALA 61 far 0 76 0 - 8.2-11.2 HB3 PRO 112 - H ALA 61 far 0 97 0 - 9.3-11.4 HB3 GLU 113 - H ALA 61 far 0 81 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H ALA 61 far 0 100 0 - 7.1-7.8 QB ALA 115 + H ALA 61 far 0 63 0 - 8.8-9.9 Violated in 20 structures by 3.22 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 99 2.3-3.5 1768/2.9=60, 2465/891=52, 2233/4.1=44, 1776/172=42...(13) HB3 LEU 62 - H ALA 61 far 0 87 0 - 5.2-6.2 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.4-4.6 907/180=86, 2326/900=83, 879/176=57, 2340/202=51...(9) Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 113 + H ALA 63 far 2 92 3 - 5.3-6.8 HG3 GLN 59 + H ALA 63 far 0 100 0 - 5.8-7.2 Violated in 20 structures by 1.21 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.90: QB GLN 59 + H ALA 63 OK 90 99 100 91 4.4-4.9 2.5/2216=51, 2214/176=42, 5.1/389=40, 2213/178=37 HB2 GLU 60 - H ALA 63 far 2 98 3 - 5.0-5.4 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.0-6.4 QB GLU 67 - H ALA 63 far 0 100 0 - 6.0-7.7 HB2 PRO 112 - H ALA 63 far 0 85 0 - 6.7-7.7 Violated in 20 structures by 0.62 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.8-3.2 1.8/901=68, 1878=57, 883/176=55, 3.1/8311=37...(10) QD LYS 80 - H ALA 63 far 0 87 0 - 8.2-12.6 QB LEU 84 - H ALA 63 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + H ALA 63 OK 91 95 100 96 2.0-2.2 2.9=80, 911/180=34, 2225/389=29, 2326/895=14...(12) QG ARG 66 - H ALA 63 far 0 60 0 - 4.0-7.4 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.2-4.3 1.8/899=76, 885/176=56, 2296=46, 3.1/8311=40...(11) HB3 LEU 65 - H ALA 63 far 0 68 0 - 6.2-6.8 Violated in 8 structures by 0.26 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.1-4.8 2311=80, 3.1/899=78, 3.1/901=76, 2.1/8311=74...(18) Violated in 16 structures by 0.15 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 2.4-4.7 8311=98, 3.1/899=78, 3.1/901=76, 2.1/904=74...(15) Violated in 9 structures by 0.11 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 99 4.4-5.1 2368/3.6=69, 2361/904=59, 4.7/202=51, 1598/6.2=39...(11) QD2 LEU 89 - H ALA 63 far 0 100 0 - 8.7-9.9 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.8-11.3 Violated in 6 structures by 0.08 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.6-2.3 2339=99, 1.8/908=70, 3.0/909=58, 3.0/910=58...(22) Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.8-3.7 2351=92, 1.8/907=74, 2334/909=63, 2335/910=62...(21) HG2 GLU 113 - H GLN 64 far 0 96 0 - 7.4-8.7 HG3 GLN 59 - H GLN 64 far 0 63 0 - 8.0-9.4 HG2 GLN 59 - H GLN 64 far 0 71 0 - 8.5-9.8 Violated in 4 structures by 0.03 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.4-3.6 1.8/910=69, 2343=68, 2334/908=48, 3.0/907=46...(21) Violated in 10 structures by 0.14 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.5-3.6 2347=72, 1.8/909=71, 2335/908=48, 3.0/907=47...(22) QB GLU 67 - H GLN 64 far 0 92 0 - 4.3-5.6 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.0-6.3 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.2-8.4 QG GLU 53 - H GLN 64 far 0 90 0 - 6.4-9.4 QB GLN 59 - H GLN 64 far 0 65 0 - 6.5-6.9 Violated in 10 structures by 0.15 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 2.4-2.8 1697=98, 900/180=49, 1698/181=32, 2326/907=29...(17) HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLN 64 + HE21 GLN 64 OK 98 100 100 98 2.1-3.6 3.5=88, 159/396=29, 2329/185=25, 2339/188=23...(9) Violated in 1 structures by 0.01 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.2-3.6 3.5=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 7.4-9.9 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 60 + HE21 GLN 64 OK 81 93 88 99 2.4-5.0 923/1.7=66, 1.8/2242=61, 2238=60, 3.0/916=44...(10) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.2-8.2 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.1-11.0 Violated in 4 structures by 0.15 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.2-4.6 3.0/912=72, 2335/3.5=72, 4.6=69, 3.0/396=49...(10) HB2 GLU 60 + HE21 GLN 64 OK 94 97 98 100 2.2-4.8 1.8/916=70, 3.0/914=67, 138/2242=61, ~925=48...(10) QG GLU 53 - HE21 GLN 64 far 9 90 10 - 4.8-8.0 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.3-7.5 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.4-7.1 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.2-11.2 Violated in 9 structures by 0.03 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 2.1-4.7 3.0/914=73, 3.0/2242=65, 2233/919=47, 925/1.7=46...(11) Violated in 9 structures by 0.07 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE21 GLN 64 OK 100 100 100 100 3.3-4.0 926/1.7=78, 2326/912=66, 1697/188=52, 5.0/396=46...(10) Violated in 0 structures by 0.00 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 8.0-9.2 Violated in 20 structures by 3.64 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.5-4.9 1770/1.7=81, 1772=76, 1765/914=67, 2231/2242=58...(8) HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 9.9-13.8 Violated in 5 structures by 0.05 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 far 2 73 3 - 5.9-8.1 Violated in 20 structures by 2.36 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.6-3.8 3.5=100 Violated in 11 structures by 0.07 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.4-4.0 3.5=100 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 7.7-11.5 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 10.0-13.5 Violated in 4 structures by 0.02 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.68: HG3 GLU 60 + HE22 GLN 64 OK 68 81 85 99 2.2-5.4 914/1.7=79, ~2242=48, 3.0/925=47, 2237=44...(10) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 6.3-9.0 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.6-12.0 Violated in 7 structures by 0.16 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.94: HB3 GLN 64 + HE22 GLN 64 OK 90 100 90 100 3.8-5.4 4.6=85, 2335/3.5=80, ~912=53, 3.0/394=52...(9) HB2 GLU 60 + HE22 GLN 64 OK 41 97 43 100 2.5-5.6 1.8/925=75, 3.0/923=71, ~916=58, ~914=50...(9) QG GLU 53 - HE22 GLN 64 poor 18 90 20 - 4.0-7.4 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.3-8.5 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.5-8.1 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.4-11.6 Violated in 8 structures by 0.11 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.57: HB3 GLU 60 + HE22 GLN 64 OK 57 76 75 100 2.8-5.6 3.0/923=73, ~914=52, 916/1.7=52, ~2242=47...(10) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.7-11.4 Violated in 18 structures by 0.51 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 3.5-5.4 917/1.7=81, 2326/3.5=65, 1697/388=61, 5.0/394=44...(8) Violated in 16 structures by 0.30 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 7.6-9.1 Violated in 20 structures by 3.17 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 2.9-4.5 1770=99, 1772/1.7=94, 1765/923=64, 2233/925=40...(6) HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 10.0-14.3 Violated in 2 structures by 0.00 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 far 2 89 3 - 6.0-8.3 Violated in 20 structures by 2.19 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.1-2.5 4.0=65, 1.8/933=64, 3.0/935=52, 3.1/936=46...(22) QB ARG 70 - H LEU 65 far 0 68 0 - 7.4-9.1 QB ARG 46 - H LEU 65 far 0 63 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 100 2.8-4.3 2344=67, 1.8/2348=64, 909/201=55, 2334/2352=46...(16) HB VAL 88 - H LEU 65 far 0 57 0 - 4.5-8.1 Violated in 10 structures by 0.31 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.9-4.3 2348=86, 1.8/931=73, 910/201=54, 2335/2352=47...(19) QB GLU 67 + H LEU 65 OK 20 78 33 79 4.3-5.3 2.5/2478=29, 2466/3.6=23, 2348=13, 2235/6.9=11...(12) HB2 LEU 68 - H LEU 65 far 0 85 0 - 4.7-6.5 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.0-8.3 QG GLU 53 - H LEU 65 far 0 98 0 - 7.2-9.8 QB GLN 71 - H LEU 65 far 0 100 0 - 9.8-11.0 Violated in 10 structures by 0.13 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.4-3.6 4.0=82, 1.8/930=81, 3.0/935=60, 3.1/936=53...(24) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 4.2-4.4 1698=81, 1697/201=73, 2.9/202=54, 2326/2340=38...(21) HG3 ARG 70 - H LEU 65 far 0 81 0 - 9.0-11.2 Violated in 20 structures by 0.23 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 2.0-4.1 2.1/936=59, 2.1/937=56, 3.0/930=55, 2393=52...(19) QD2 LEU 68 - H LEU 65 far 0 99 0 - 4.9-7.2 QD2 LEU 87 - H LEU 65 far 0 73 0 - 5.9-10.2 QG2 VAL 119 - H LEU 65 far 0 99 0 - 9.2-10.3 Violated in 8 structures by 0.23 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 3.3-3.7 2400=80, 2.1/935=76, 2.1/937=67, 8287/3.0=64...(23) QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.2-8.6 QD1 LEU 84 - H LEU 65 far 0 85 0 - 8.3-9.8 QD2 LEU 89 - H LEU 65 far 0 81 0 - 8.6-9.7 Violated in 2 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.7-4.0 2408=80, 2.1/935=80, 2.1/936=74, 793/3.0=68...(21) Violated in 6 structures by 0.01 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.0-4.9 2315=94, 2261/936=77, 2374/937=73, 3.9/203=73...(19) QD1 LEU 73 - H LEU 65 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.1-4.5 2340=82, 1.8/2352=82, 3.0/931=78, 3.0/2348=68...(16) HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.1-11.1 HA ARG 44 - H LEU 65 far 0 76 0 - 9.2-11.8 Violated in 1 structures by 0.01 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 2.9-4.5 3.2/941=76, 2.5/942=75, 1.8/2439=58, 2441=46...(16) HB3 PHE 92 - H ARG 66 far 0 83 0 - 5.6-6.7 HE2 LYS 80 - H ARG 66 far 0 97 0 - 8.0-12.9 Violated in 11 structures by 0.12 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 66 + H ARG 66 OK 97 98 100 99 2.1-2.7 3.3=69, 2.1/942=45, 952/210=35, 3.2/940=29...(15) QB ALA 61 - H ARG 66 far 0 76 0 - 6.0-7.5 HB2 LYS 80 - H ARG 66 far 0 100 0 - 6.8-10.4 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 1.8-4.0 2.1/941=83, 4.3=59, 2.5/940=52, 8230/944=42...(19) QB ALA 95 - H ARG 66 far 0 60 0 - 7.8-9.2 QB ALA 43 - H ARG 66 far 0 68 0 - 9.1-11.0 QG ARG 74 - H ARG 66 far 0 100 0 - 9.5-12.7 Violated in 2 structures by 0.02 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 2.8-3.4 4.2=79, 3.1/946=52, 2364/945=46, 3.1/947=44...(18) HB3 LEU 89 - H ARG 66 far 0 87 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 88 + H ARG 66 OK 92 100 93 100 2.4-5.0 3162=80, 8234/3.0=74, 2.1/945=69, 2425/941=59...(17) Violated in 3 structures by 0.11 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.96: QG1 VAL 88 + H ARG 66 OK 96 98 98 100 2.4-3.7 2767=83, 2.1/944=71, 3147/941=65, 8198/942=48...(21) QD2 LEU 86 - H ARG 66 far 0 68 0 - 7.4-10.1 QD1 LEU 93 - H ARG 66 far 0 85 0 - 9.0-11.7 Violated in 2 structures by 0.09 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 3.9-4.5 8287/3.6=64, 3.1/943=64, 4.9=63, 2.1/947=61...(19) QD1 LEU 87 - H ARG 66 far 6 85 8 - 4.9-6.9 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.2-7.8 QD2 LEU 89 - H ARG 66 far 0 81 0 - 7.4-8.9 Violated in 15 structures by 0.09 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.8-4.7 4.9=88, 2.1/946=85, 793/3.6=77, 3.1/943=76...(20) Violated in 4 structures by 0.01 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.5-4.4 8209/941=88, 8207/945=79, 2261/946=66, 2374/947=57...(19) QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.0-8.6 HB3 ARG 44 - H ARG 66 far 0 76 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 2.9-5.1 3.2/952=85, 2.5/953=82, 1.8/2434=60, 2436=57...(17) HA CYS 69 - H GLU 67 far 0 97 0 - 6.1-7.1 HE2 LYS 80 - H GLU 67 far 0 71 0 - 7.9-12.9 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.8-10.4 Violated in 10 structures by 0.06 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 1.9-3.9 2.5/951=78, 2472=74, 1.8/2468=62, 1363/3.0=51...(15) HG3 GLU 60 - H GLU 67 far 0 81 0 - 10.0-12.1 Violated in 9 structures by 0.07 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 8 assignments used, quality = 0.99: QB GLU 67 + H GLU 67 OK 99 100 100 99 2.0-2.7 2479=76, 2.5/950=38, 2.5/2468=31, 4.0/217=26...(20) HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.9-5.5 QB GLN 71 - H GLU 67 far 0 87 0 - 7.1-8.6 HB2 PRO 112 - H GLU 67 far 0 71 0 - 7.8-8.8 HG3 MET 83 - H GLU 67 far 0 65 0 - 9.5-13.7 QB GLN 59 - H GLU 67 far 0 95 0 - 9.5-10.2 QB GLU 85 - H GLU 67 far 0 100 0 - 9.7-11.2 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 66 + H GLU 67 OK 97 98 100 99 3.0-3.7 3.8=66, 941/210=51, 2.1/953=47, 3.2/949=30...(22) HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.0-10.2 QB ALA 61 - H GLU 67 far 0 76 0 - 7.6-8.6 Violated in 18 structures by 0.23 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 2.1-4.3 2.1/952=88, 4.5=77, 2235/951=61, 942/210=61...(20) QB ALA 63 - H GLU 67 poor 18 65 28 - 4.7-5.5 QG ARG 74 - H GLU 67 far 0 97 0 - 7.9-11.4 Violated in 1 structures by 0.01 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.7-5.1 943/210=75, 3.1/957=60, 2381=44, 6.2/952=43...(16) HB3 LEU 89 - H GLU 67 far 0 71 0 - 9.9-12.0 Violated in 15 structures by 0.09 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 6.57 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.43: QD2 LEU 68 + H GLU 67 OK 43 92 48 100 3.6-6.3 2534/217=64, 2457/950=50, 2451/2468=45, 2463/951=41...(14) QD2 LEU 87 - H GLU 67 far 7 89 8 - 5.2-9.4 HG LEU 65 - H GLU 67 far 0 99 0 - 5.5-6.5 Violated in 20 structures by 1.11 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.55: QD1 LEU 65 + H GLU 67 OK 55 100 55 100 5.8-6.2 946/210=79, 3.1/954=72, 6.3/952=49, 8287/6.9=40...(15) QD1 LEU 87 - H GLU 67 poor 17 85 20 - 5.0-7.1 QD1 LEU 84 - H GLU 67 far 0 85 0 - 6.1-7.7 QD2 LEU 89 - H GLU 67 far 0 81 0 - 9.6-11.0 Violated in 20 structures by 0.88 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.97: H CYS 69 + H LEU 68 OK 97 100 100 97 2.5-2.9 4.6=39, 987/3.7=39, 2515/971=34, 2535/2534=28...(15) H GLU 60 - H ALA 116 far 0 62 0 - 8.1-9.3 H GLN 105 - H ALA 116 far 0 61 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.2 HA LEU 118 - H ALA 116 far 0 48 0 - 6.9-7.2 HA GLU 60 - H ALA 116 far 0 69 0 - 9.6-10.9 HA GLU 60 - H LEU 68 far 0 99 0 - 9.7-10.8 HA2 GLY 57 - H ALA 116 far 0 70 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 114 + H ALA 116 OK 69 69 100 100 3.7-4.0 3874=96, 3.6/565=53, 2.5/3860=33, 4.9/1691=31...(13) HA ALA 63 - H LEU 68 far 0 78 0 - 6.5-7.7 HA ALA 63 - H ALA 116 far 0 49 0 - 7.7-10.2 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.8-8.6 HA GLU 85 - H ALA 116 far 0 70 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 2.3-2.8 217=85, 3.3/973=56, 956/4.5=27, 3.6/2446=26...(18) QE PHE 47 - H LEU 68 far 4 73 5 - 4.1-5.7 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.3-4.5 162/2.9=83, 1688/1691=79, 130/533=70, 166/977=58...(19) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 4.1-5.6 1687/1691=78, 2.2/964=70, 147/977=56, 3200/979=51...(16) HE22 GLN 59 + H ALA 116 OK 94 99 95 100 4.1-7.7 856/2.9=80, ~850=58, ~1658=53, 857/978=46...(13) HE22 GLN 107 - H ALA 116 far 0 78 0 - 6.6-11.0 H PHE 50 - H LEU 68 far 0 40 0 - 7.6-9.1 QD PHE 92 - H LEU 68 far 0 71 0 - 9.7-10.9 H LEU 96 - H ALA 116 far 0 95 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 5 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 100 100 100 100 3.4-3.5 3.6=85, 2.1/1691=65, 3.0/565=56, 5.4/3874=22...(18) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 3.0=100 HA LEU 65 + H LEU 68 OK 23 53 100 43 3.3-3.8 2485/4.5=29, 5.4/2446=13, 2387/4.6=9 HA GLN 59 - H ALA 116 far 0 87 0 - 4.9-6.3 HA LEU 89 - H ALA 116 far 0 100 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 2 out of 7 assignments used, quality = 0.83: HA CYS 69 + H LEU 68 OK 78 78 100 100 5.0-5.5 2.9/959=94, 6.4=51, 6.3/971=44, 6.3/2534=37...(9) HD2 ARG 66 + H LEU 68 OK 24 100 28 88 5.1-7.4 949/963=61, 184/2446=39, 7.2/973=34, 2441/8.0=24 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.5-7.2 HD2 ARG 66 - H ALA 116 far 0 71 0 - 7.8-13.0 HE2 LYS 80 - H LEU 68 far 0 95 0 - 8.5-14.1 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.9-12.2 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.6-11.1 Violated in 9 structures by 0.03 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.0-4.3 809/2.9=67, 2534=67, 2.1/971=63, 2.1/2528=47...(13) QG2 VAL 119 + H ALA 116 OK 41 65 75 84 3.9-5.9 1759/3.0=32, ~3959=17, ~3883=15, 2140/2176=14...(14) QD2 LEU 87 - H LEU 68 far 0 60 0 - 4.8-8.9 HG LEU 65 - H LEU 68 far 0 99 0 - 5.8-6.5 HG LEU 65 - H ALA 116 far 0 70 0 - 8.9-11.5 Violated in 10 structures by 0.12 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.8-4.2 2514=62, 195/2.9=58, 2.1/2534=56, 2.1/2528=52...(16) Violated in 10 structures by 0.23 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.97: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.1-3.6 3.7=86, 3.1/971=48, 4.1/959=41, 3.1/2534=39...(14) QB ALA 117 + H ALA 116 OK 67 68 100 99 4.0-4.2 1693=76, 1695/533=65, ~1624=26, ~1294=21...(15) HG3 ARG 70 - H LEU 68 far 0 100 0 - 4.8-7.7 QB ALA 63 - H LEU 68 far 0 87 0 - 6.1-7.4 HB2 ARG 44 - H LEU 68 far 0 60 0 - 6.3-11.7 QB ALA 63 - H ALA 116 far 0 56 0 - 7.2-9.1 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.2-10.3 QG ARG 108 - H ALA 116 far 0 72 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 10 assignments used, quality = 0.64: QB GLU 67 + H LEU 68 OK 64 73 100 88 2.2-3.4 4.0=46, 3.3/963=38, 2.5/2477=22, 2.5/2476=21...(9) HB3 PRO 58 - H ALA 116 far 0 48 0 - 4.3-6.2 QB GLU 114 - H ALA 116 far 0 59 0 - 4.5-4.8 QB GLN 59 - H ALA 116 far 0 65 0 - 5.0-7.4 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.3-6.9 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.4-6.1 HB2 LEU 118 - H ALA 116 far 0 48 0 - 6.4-7.2 QB GLU 85 - H ALA 116 far 0 44 0 - 8.3-9.7 QB PRO 75 - H LEU 68 far 0 98 0 - 8.9-11.8 HB2 PRO 112 - H LEU 68 far 0 100 0 - 9.3-10.7 Violated in 7 structures by 0.06 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 1 out of 11 assignments used, quality = 0.53: HG LEU 118 + H ALA 116 OK 53 64 100 83 4.0-4.3 3913/565=40, 1293/533=31, 3888/3.6=19, 6.9/1693=16...(9) HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.0-5.6 HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.3-6.0 QB ARG 46 - H LEU 68 far 0 76 0 - 6.2-8.3 HB VAL 104 - H ALA 116 far 0 56 0 - 6.6-8.5 HB2 LEU 93 - H ALA 116 far 0 58 0 - 7.1-10.1 HB3 GLU 81 - H ALA 116 far 0 69 0 - 8.6-12.1 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.7-9.6 HG LEU 122 - H ALA 116 far 0 64 0 - 8.7-10.1 HB2 ARG 74 - H LEU 68 far 0 68 0 - 8.8-11.6 QB ARG 123 - H ALA 116 far 0 42 0 - 9.7-11.3 Violated in 20 structures by 0.42 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 9 assignments used, quality = 0.74: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.4-4.0 1623/2.9=67, 2.9/544=41, 8213/977=39, 5.4/3874=31...(14) HA ARG 66 + H LEU 68 OK 25 44 65 89 4.1-4.9 3.6/217=38, 2446=35, 5.3/976=33, 8158/4.6=18...(11) HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.2-7.7 HA VAL 104 - H ALA 116 far 0 63 0 - 7.7-8.7 HD3 PRO 58 - H ALA 116 far 0 97 0 - 7.8-8.6 HA ARG 48 - H LEU 68 far 0 68 0 - 8.4-9.7 HA GLU 81 - H ALA 116 far 0 99 0 - 9.0-11.4 HA2 GLY 110 - H ALA 116 far 0 99 0 - 9.2-9.7 HA GLU 81 - H LEU 68 far 0 69 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 10 assignments used, quality = 0.41: QB GLU 67 + H LEU 68 OK 41 46 100 89 2.2-3.4 4.0=58, 3.3/217=31, 2.5/2476=24, 2.5/2477=21...(9) HB3 PRO 58 - H ALA 116 far 0 76 0 - 4.3-6.2 QB GLU 114 - H ALA 116 far 0 90 0 - 4.5-4.8 QB GLN 59 - H ALA 116 far 0 96 0 - 5.0-7.4 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.3-6.9 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.4-6.1 HB2 LEU 118 - H ALA 116 far 0 76 0 - 6.4-7.2 QB GLU 85 - H ALA 116 far 0 71 0 - 8.3-9.7 QB PRO 75 - H LEU 68 far 0 68 0 - 8.9-11.8 HB2 PRO 112 - H LEU 68 far 0 72 0 - 9.3-10.7 Violated in 1 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 4.2-4.9 8208/2.9=88, 2.1/978=82, 1678/1691=66, ~1619=60...(19) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.6-9.1 HB3 ARG 44 - H LEU 68 far 0 62 0 - 6.8-10.7 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.1-8.1 Violated in 1 structures by 0.01 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 2.4-3.7 1619/2.9=87, 2.1/977=67, 8310/565=59, 2305=57...(22) QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.28: QD2 LEU 89 + H ALA 116 OK 28 90 33 97 5.0-5.8 1680/1691=79, 1287/565=70, 3744/3805=22, 3200/965=21 QD1 LEU 87 - H LEU 68 far 3 62 5 - 4.3-7.0 QD1 LEU 84 - H LEU 68 far 0 62 0 - 6.3-8.0 QD1 LEU 65 - H LEU 68 far 0 72 0 - 6.4-6.8 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.8-7.7 Violated in 20 structures by 1.06 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.91: QG2 VAL 119 + H ALA 116 OK 75 100 83 91 3.9-5.9 1759/3.0=40, 3977/964=30, ~3959=20, ~3883=19...(14) QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.0-4.3 809/2.9=73, 2534=66, 2.1/2514=49, 2.1/2528=45...(14) QD2 LEU 87 - H LEU 68 far 0 51 0 - 4.8-8.9 HG LEU 65 - H LEU 68 far 0 72 0 - 5.8-6.5 HG LEU 65 - H ALA 116 far 0 100 0 - 8.9-11.5 Violated in 3 structures by 0.01 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.2-9.3 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.1-12.7 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.8-3.0 1691=88, 2.9/565=53, 1295/533=42, 1680/979=33...(22) HG LEU 62 + H ALA 116 OK 23 99 25 95 3.3-6.5 2.1/978=37, 2.1/977=31, ~1619=25, ~8301=25...(16) HG LEU 62 - H LEU 68 far 0 69 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.0-4.2 1693=92, 1695/533=73, ~1624=30, ~1294=25...(15) HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.1-3.6 3.7=100 HG3 ARG 70 - H LEU 68 far 0 71 0 - 4.8-7.7 QB ALA 63 - H LEU 68 far 0 44 0 - 6.1-7.4 HB2 ARG 44 - H LEU 68 far 0 49 0 - 6.3-11.7 QB ALA 63 - H ALA 116 far 0 71 0 - 7.2-9.1 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.3-11.1 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.2-10.3 QG ARG 108 - H ALA 116 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 99 2.2-3.6 1.8/986=73, 2552=70, 4.7/198=32, 2561/8235=29...(11) HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.8-8.6 HD3 ARG 44 - H CYS 69 far 0 85 0 - 6.9-10.3 HG2 MET 83 - H CYS 69 far 0 99 0 - 9.0-12.9 Violated in 10 structures by 0.02 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 99 2.1-3.6 1.8/984=72, 2545=72, 311/91=33, 4.7/198=32...(12) HG2 PRO 112 - H CYS 69 far 0 78 0 - 9.0-10.4 Violated in 1 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.57: HB2 LEU 68 + H CYS 69 OK 57 57 100 99 2.1-3.5 4.1=79, 3.7/959=53, 3.1/2515=49, 3.1/2535=44...(12) QB GLU 67 - H CYS 69 far 17 97 18 - 4.3-5.5 QB GLN 71 - H CYS 69 far 0 99 0 - 4.8-5.9 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.4-8.5 HG3 MET 83 - H CYS 69 far 0 89 0 - 8.0-11.8 QB GLU 85 - H CYS 69 far 0 97 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.79: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.4-3.6 3.5=100 HD3 ARG 70 + H ARG 70 OK 35 78 45 100 4.2-5.1 3.2/989=70, 3.0/2607=54, 1.8/2599=53, 3.0/2603=47...(16) Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 100 2.0-2.2 3.3=88, 276/222=36, 2.5/2607=35, 2.5/2603=29...(18) QG PRO 75 - H ARG 70 far 0 98 0 - 4.8-8.2 QB GLU 76 - H ARG 70 far 0 100 0 - 8.0-10.5 HB2 GLU 81 - H ARG 70 far 0 87 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + H ARG 70 OK 97 100 98 99 3.3-4.9 2996/3.0=74, 8321=58, 2.3/8249=52, 2573/3.3=50...(10) QD1 LEU 87 + H ARG 70 OK 65 100 78 84 3.6-4.9 3117/8249=45, 304/97=20, 2560/2544=20, 6.6/992=19...(9) ?HB3 LEU 73 - H ARG 70 far 17 95 18 - 4.5-8.1 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.5-9.0 Violated in 4 structures by 0.02 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.65: QD2 LEU 68 + H ARG 70 OK 48 73 68 97 4.6-6.1 4.7/194=53, 2530/97=33, 6.5/196=29, 6.8/2544=26...(13) ?HB3 LEU 73 + H ARG 70 OK 32 100 33 100 4.5-8.1 2555/3.5=85, 8276/4.7=76, 2559/2544=72, 1904/3.0=49...(7) Violated in 16 structures by 0.43 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 88 + H ARG 70 OK 87 100 88 99 4.2-6.7 8235/194=71, 8233/3.5=66, 2557/2544=49, 2561/4.7=48...(7) ?HB3 LEU 73 - H ARG 70 lone 7 99 35 18 4.5-8.1 2554/3.5=8, 2561/4.7=6, 2557/2544=5 Violated in 15 structures by 0.44 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.25: HB3 TRP 72 + H ARG 74 OK 25 100 25 100 5.4-6.6 750/290=73, 1.8/2647=71, 228/291=68, 2642=39...(11) HD3 ARG 78 - H ARG 74 far 0 100 0 - 7.7-12.2 Violated in 20 structures by 1.18 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.95: QD ARG 74 + H ARG 74 OK 90 98 95 96 1.9-4.4 1270/3.9=45, 2653/3.0=42, 5.1=33, ~1265=30...(14) HD3 PRO 75 + H ARG 74 OK 49 68 75 97 2.6-5.0 1.8/2706=55, 2704=42, 2688/314=24, 2703/290=19...(16) HD2 ARG 70 - H ARG 74 poor 15 73 20 - 3.7-6.8 HD2 ARG 44 - H ARG 74 far 0 81 0 - 9.6-11.0 Violated in 2 structures by 0.01 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.77: QB ARG 70 + H ARG 74 OK 77 89 88 99 3.5-5.1 2.5/314=68, 2.5/3659=54, 2.5/2604=46, 3.2/2605=41...(14) QB GLU 76 - H ARG 74 far 12 100 13 - 4.8-6.9 QG PRO 75 - H ARG 74 far 5 98 5 - 4.5-6.1 QB GLN 82 - H ARG 74 far 0 100 0 - 8.4-10.9 Violated in 15 structures by 0.51 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 8 assignments used, quality = 0.92: QE MET 83 + H ARG 74 OK 67 100 70 96 2.4-5.1 8128/290=34, 1782/1001=34, 1730/1739=30, 1635/5.0=30...(12) HB3 ARG 74 + H ARG 74 OK 62 63 100 99 3.4-4.1 3.9=80, 3.2/994=35, 4.8/2704=30, 4.8/2706=30...(14) HG2 ARG 70 + H ARG 74 OK 36 71 53 97 3.0-6.1 2.5/995=54, 3659=48, 3.9/314=41, 1.8/2604=38...(9) QB LEU 84 - H ARG 74 far 0 93 0 - 5.0-7.9 QD LYS 80 - H ARG 74 far 0 63 0 - 5.0-9.7 HG2 ARG 78 - H ARG 74 far 0 100 0 - 7.1-11.2 HB2 LEU 86 - H ARG 74 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 lone 3 56 68 9 2.1-4.6 213/314=8, 1645/996=1 HG3 ARG 70 - H ARG 74 far 0 90 0 - 4.4-6.7 HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.2-8.9 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.0-10.0 Violated in 12 structures by 0.51 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 1.6-4.6 1.8/997=96, 4.6=79, 4.0/290=59, 3.1/1001=51...(15) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 93 2.1-4.6 752/290=40, 235/3.6=37, 1920/5.0=32, 1781/1001=32...(8) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.1-4.6 2681/2704=64, 1900/4.6=61, 2649/3.6=59, 1906/290=55...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.5-10.0 Violated in 7 structures by 0.06 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 3.5-5.4 5.0=89, 3.1/997=89, 1783/3.6=81, 106/290=76...(16) Violated in 7 structures by 0.20 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.7-4.4 3.1/997=87, 5.0=84, 1928/290=75, 2.1/1001=74...(16) ?HB3 LEU 73 + H ARG 74 OK 21 39 100 53 2.1-4.6 237/3.6=16, 755/290=15, 1777/1001=13, 1915/5.4=10...(7) HB3 ARG 44 - H ARG 74 far 0 81 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + H ARG 74 OK 86 97 100 89 2.1-4.6 236/3.6=30, 754/290=29, 2634/993=28, 8277/5.0=26...(8) HG LEU 73 + H ARG 74 OK 73 73 100 100 2.1-4.8 3.0/997=76, 2.1/1001=56, 2.1/1002=48, 5.4=45...(15) QD1 LEU 84 + H ARG 74 OK 59 63 95 99 2.3-4.8 2683/2706=44, 2996/314=38, 8315/2704=38, 3026=37...(14) QD1 LEU 87 - H ARG 74 poor 14 63 23 - 3.7-7.3 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.42: QG2 VAL 77 + H ARG 74 OK 27 100 28 97 4.6-6.5 1739=75, 1741/292=42, 1735/2706=42, 2694/5.9=33...(7) ?HB3 LEU 73 + H ARG 74 OK 21 100 100 21 2.1-4.6 2681/2704=21 QD2 LEU 86 - H ARG 74 far 0 100 0 - 5.2-8.5 QG1 VAL 77 - H ARG 74 far 0 96 0 - 6.9-8.7 QG1 VAL 88 - H ARG 74 far 0 90 0 - 8.1-11.1 Violated in 7 structures by 0.02 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.3-3.0 1.8/1011=78, 2737=69, 2748/3.0=68, ~2743=47...(11) Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 77 + H GLU 76 OK 99 100 100 100 4.5-4.9 2.1/1741=66, 2763/294=59, 2770=58, 2779/1005=55...(11) QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.0-3.4 1741=82, 1737/294=68, 1731/3.1=63, 1027/296=55...(14) QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.84: QD1 LEU 84 + H GLU 76 OK 84 99 85 100 4.6-6.3 3007/3.5=78, 2697/3.9=72, 3006/310=71, 8315/2705=59...(6) QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.2-11.3 Violated in 19 structures by 0.57 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 70 + H GLU 76 far 7 87 8 - 4.8-8.7 HB3 ARG 78 + H GLU 76 far 4 87 5 - 5.4-6.5 HB3 LYS 80 + H GLU 76 far 0 96 0 - 5.9-8.8 Violated in 19 structures by 0.67 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.91: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.2-2.8 3.1=100 QG PRO 75 + H GLU 76 OK 41 76 63 86 3.2-4.3 2.2/310=39, 4.8=33, 2.2/2705=23, 6.1/292=14...(13) QB GLN 82 - H GLU 76 far 0 97 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.2 1.8/1005=74, 2743/3.0=72, 2741=66, 2755/294=46...(12) Violated in 13 structures by 0.05 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.92: HB3 ARG 74 + H GLU 76 OK 84 100 100 84 2.3-3.4 3.9/292=36, 4.8/310=33, 4.8/2705=25, 5.9/2719=22...(7) QE MET 83 + H GLU 76 OK 53 76 100 70 2.6-4.3 1643/3.5=41, 1636/1008=27, 1647/296=16, 1641/5.6=11 HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.4-8.2 HG LEU 84 - H GLU 76 far 0 78 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 0 100 0 - 6.1-8.5 QB ARG 66 + H GLU 76 far 0 97 0 - 9.0-11.8 Violated in 20 structures by 3.47 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 100 2.1-2.8 2.5/1017=77, 2779/2763=63, 1.8/2755=63, 5.0=59...(11) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 3.5-3.6 2.1/1737=75, 2774=72, 2.1/2763=58, 2759/295=47...(14) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.2-7.5 Violated in 20 structures by 0.10 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 100 3.4-3.7 4.0=78, 3.1/294=63, 1731/1737=55, 2.5/1015=52...(13) QG PRO 75 - H VAL 77 far 0 98 0 - 5.1-5.8 QB ARG 70 - H VAL 77 far 0 89 0 - 7.0-9.6 QB GLN 82 - H VAL 77 far 0 100 0 - 7.4-9.2 Violated in 1 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.67: QE MET 83 + H VAL 77 OK 67 71 100 94 2.4-3.8 1730/1737=65, 1025/295=63, 1645/1019=34, 1643/6.4=13...(10) HG2 ARG 78 - H VAL 77 far 10 83 13 - 4.3-6.3 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.5-11.4 QD LYS 80 - H VAL 77 far 0 99 0 - 6.9-9.2 QB LEU 84 - H VAL 77 far 0 99 0 - 8.8-10.2 Violated in 4 structures by 0.03 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.99: HB3 ARG 78 + H VAL 77 OK 99 100 100 99 4.2-4.7 1026/295=69, 1729/1737=66, 2776/1016=49, 1645/1018=46...(10) HG3 ARG 70 - H VAL 77 far 0 100 0 - 7.2-10.8 Violated in 20 structures by 0.46 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.4-4.8 1.8/1021=75, 3.5/1026=75, 3.0/2829=67, 3.0/2831=61...(13) HE2 LYS 80 - H ARG 78 far 0 93 0 - 6.4-8.3 Violated in 15 structures by 0.12 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 2.7-5.0 1.8/1020=83, 3.5/1026=78, 3.0/2829=71, 3.0/2831=65...(13) Violated in 13 structures by 0.12 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.37: HG2 MET 83 + H ARG 78 OK 37 100 38 99 4.8-6.5 3.3/1025=83, 2946/4.1=59, 2780/4.1=46, 2983=25...(7) HB2 CYS 69 - H ARG 78 far 0 100 0 - 9.4-13.0 Violated in 20 structures by 1.03 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + H ARG 78 OK 99 100 100 99 4.1-4.7 5.0/295=59, 2744/300=56, 2737/296=53, 2779/4.3=52...(8) HG2 GLU 81 - H ARG 78 far 0 68 0 - 8.7-11.8 HG2 GLU 85 - H ARG 78 far 0 100 0 - 9.4-10.6 Violated in 3 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 3.5-3.9 2759=84, 2.1/1027=76, 2.1/2764=53, 2774/295=53...(15) Violated in 7 structures by 0.03 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.68: QE MET 83 + H ARG 78 OK 68 71 100 97 1.9-3.2 1730/1027=50, 1018/295=46, 1645/1026=33, 3.3/1022=28...(15) HG2 ARG 78 - H ARG 78 poor 17 83 20 - 3.2-4.7 QD LYS 80 - H ARG 78 far 0 99 0 - 6.7-8.6 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.7-11.9 QB LEU 84 - H ARG 78 far 0 99 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 78 + H ARG 78 OK 100 100 100 100 2.6-2.9 4.1=63, 1729/1027=50, 1019/295=45, 1645/1025=40...(14) HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.3-9.0 HG3 ARG 70 - H ARG 78 far 0 100 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 2.3-2.8 1738=84, 1737/295=57, 2.1/1024=57, 1730/1025=53...(18) QG1 VAL 77 - H ARG 78 far 10 96 10 - 4.2-4.4 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 100 100 100 100 1.8-2.0 1737=88, 2.1/1016=49, 1027/295=42, 2.1/2763=42...(19) QG1 VAL 77 + H VAL 77 OK 94 96 100 99 3.1-3.4 2.1/1737=58, 2.1/1016=49, 2763=46, 672/2.9=45...(13) QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 2.1-5.3 1.8/1030=81, 3.5/1035=74, 3.0/2830=65, 2839=57...(11) HE2 LYS 80 - H SER 79 far 5 93 5 - 5.5-7.5 Violated in 9 structures by 0.19 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.95: HD3 ARG 78 + H SER 79 OK 95 96 100 100 2.8-4.9 1.8/1029=77, 3.5/1035=72, 3.0/2830=63, 2838=52...(11) Violated in 9 structures by 0.06 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.50: QG GLN 82 + H SER 79 OK 50 63 100 80 1.9-4.2 1056/322=45, 2934=40, 4.3/320=32, 1354/326=7 Violated in 15 structures by 0.28 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 + H SER 79 far 0 57 0 - 8.2-9.0 Violated in 20 structures by 5.14 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H SER 79 far 0 81 0 - 6.4-7.5 QB ARG 66 + H SER 79 far 0 98 0 - 8.7-12.5 Violated in 20 structures by 3.19 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: HG2 ARG 78 + H SER 79 OK 96 99 98 99 3.7-4.5 2.9/1035=58, 2830=51, 3.8/328=50, 3.0/1030=41...(11) QE MET 83 + H SER 79 OK 95 97 100 98 2.9-4.2 1645/1035=42, 1070/320=38, 1730/1036=33, 1025/4.6=33...(16) QD LYS 80 - H SER 79 far 0 81 0 - 5.9-8.1 QB LEU 84 - H SER 79 far 0 99 0 - 7.6-8.4 HB2 LEU 86 - H SER 79 far 0 100 0 - 9.2-12.3 HG2 ARG 70 - H SER 79 far 0 87 0 - 9.7-14.1 Violated in 3 structures by 0.01 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.86: HB3 ARG 78 + H SER 79 OK 86 87 100 99 2.1-3.3 3.0/328=61, 4.6=47, 2.9/2830=39, 3.5/1030=35...(12) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.4-7.6 HG3 ARG 70 - H SER 79 far 0 87 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.74: QG2 VAL 77 + H SER 79 OK 74 96 78 100 5.1-6.0 1729/1035=76, 2766=67, 1027/4.6=65, 2817/2830=58...(13) QD2 LEU 86 - H SER 79 far 0 99 0 - 6.0-8.8 QG1 VAL 77 - H SER 79 far 0 100 0 - 7.1-7.5 QG1 VAL 88 - H SER 79 far 0 98 0 - 9.6-12.7 Violated in 20 structures by 0.76 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.9-3.6 1.8/1039=83, 2895=64, 731/2.9=64, 2864/4.0=60...(14) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-3.3 1.8/1037=75, 285/2.9=63, 2893=60, 2868/4.0=58...(15) HD2 ARG 66 - H LYS 80 far 0 99 0 - 5.9-10.7 HD2 ARG 78 - H LYS 80 far 0 87 0 - 5.9-9.1 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.99: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.9-4.3 2.5/1039=60, 5.1=59, 289/4.0=59, 2.5/1041=58...(13) QE MET 83 + H LYS 80 OK 85 87 100 98 3.7-4.7 1639/2.9=73, 1650=42, 8123/1041=41, 1644/3.6=24...(12) QB LEU 84 - H LYS 80 far 0 100 0 - 5.3-6.0 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.4-12.1 HG2 ARG 78 - H LYS 80 far 0 95 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.7-4.0 5.1=82, 3.6/1039=61, 3.6/1037=58, 1047/334=57...(10) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.7-3.6 4.0=100 HG3 ARG 70 - H LYS 80 far 0 87 0 - 5.8-11.9 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.0=100 QB ARG 66 - H LYS 80 far 2 87 3 - 5.1-8.9 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.9-5.1 2.5/2896=75, 3.6/1047=72, 4.8/1049=71, 4.8/1048=64...(10) HD3 ARG 66 - H GLU 81 far 10 78 13 - 5.0-10.1 HD2 ARG 66 - H GLU 81 far 3 60 5 - 5.3-9.8 HD2 ARG 78 - H GLU 81 far 0 100 0 - 6.8-11.0 Violated in 1 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.81: QD1 LEU 84 + H GLU 81 OK 81 100 83 99 4.1-5.6 2861/3.6=60, 2860/1049=50, 1074/350=50, 2849/1048=49...(7) QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.8-9.7 QD2 LEU 89 - H GLU 81 far 0 100 0 - 7.7-10.4 QD1 LEU 65 - H GLU 81 far 0 95 0 - 9.6-12.0 Violated in 10 structures by 0.38 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 1.9-4.7 3.0/1049=85, 3.0/1048=74, 2.5/2896=57, 5.4=54...(14) Violated in 6 structures by 0.08 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H GLU 81 OK 96 96 100 100 2.2-4.2 1.8/1049=89, 4.7=52, 3.0/1047=46, 1060/335=42...(16) HG3 ARG 70 - H GLU 81 far 0 87 0 - 6.6-13.0 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.9-8.2 Violated in 11 structures by 0.12 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.79: HB2 LYS 80 + H GLU 81 OK 79 83 100 95 2.3-3.8 1.8/1048=51, 3.0/1047=30, 4.7=30, 4.0/334=26...(16) HB3 GLU 113 - H GLU 81 far 0 71 0 - 6.6-10.0 HB3 PRO 112 - H GLU 81 far 0 92 0 - 8.6-10.5 HB2 ARG 74 - H GLU 81 far 0 63 0 - 9.6-11.9 Violated in 9 structures by 0.24 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.84: HB2 GLU 81 + H GLU 81 OK 84 87 100 97 2.8-3.6 1.8/2920=48, 4.0=47, 2.9/1051=41, 2.9/2912=33...(16) QB GLN 82 - H GLU 81 far 0 100 0 - 4.1-4.8 QG PRO 75 - H GLU 81 far 0 98 0 - 5.1-6.8 HB2 GLU 113 - H GLU 81 far 0 81 0 - 5.3-8.6 QB ARG 70 - H GLU 81 far 0 89 0 - 6.8-10.2 QB GLU 76 - H GLU 81 far 0 100 0 - 9.8-11.1 Violated in 2 structures by 0.03 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.83: HG3 GLU 81 + H GLU 81 OK 83 83 100 100 1.9-3.6 2.9/1050=66, 1.8/2912=59, 2.9/2920=53, 1375/3.0=49...(15) HG3 GLU 113 - H GLU 81 far 0 73 0 - 5.1-9.1 HB2 MET 83 - H GLU 81 far 0 83 0 - 5.7-7.3 Violated in 1 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 99 99 100 100 2.0-3.5 1.8/1051=75, 2912=69, 2.9/1050=68, 2.9/2920=55...(17) QG GLN 82 + H GLU 81 OK 51 83 70 88 3.7-5.3 4.4/335=40, 4.3/350=32, 7.1/1050=14, 7.1/2920=14...(12) Violated in 1 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.3-3.5 3.6=100 HA2 GLY 110 - H GLN 82 far 0 68 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.59: HE2 LYS 80 + H GLN 82 OK 59 95 65 96 4.3-6.8 2871/1060=61, 2894/335=52, 285/6.4=35, 2868/8.0=24...(8) HD2 ARG 66 - H GLN 82 far 0 100 0 - 7.4-11.6 Violated in 16 structures by 0.95 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.71: QG GLN 82 + H GLN 82 OK 71 81 100 88 2.2-3.1 4.4=39, 1031/322=30, 4.3/338=29, 305/3.0=26...(12) HG2 GLU 113 - H GLN 82 far 0 100 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.40: HG2 GLU 85 + H GLN 82 OK 40 85 100 47 3.6-4.0 3040=26, 2.5/3042=17, ~362=11, ~220=4 HG2 GLU 114 - H GLN 82 far 0 85 0 - 8.4-13.2 Violated in 20 structures by 0.40 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 2.3-4.1 2914=77, 2.9/1062=65, 1375/3.6=56, 1.8/2911=45...(11) HB2 MET 83 - H GLN 82 far 0 99 0 - 4.8-5.9 HG3 GLU 113 - H GLN 82 far 0 100 0 - 6.5-10.8 Violated in 3 structures by 0.02 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 113 + H GLN 82 far 0 96 0 - 8.2-11.4 HB3 PRO 112 + H GLN 82 far 0 100 0 - 8.8-10.4 Violated in 20 structures by 5.69 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.34: HB3 LYS 80 + H GLN 82 OK 34 96 38 96 4.4-5.7 1048/335=61, 2871/1054=35, 3.0/2905=25, 6.7/1062=24...(14) HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.7-6.9 HG3 ARG 70 - H GLN 82 far 0 87 0 - 8.3-14.1 Violated in 20 structures by 1.04 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.87: HB3 MET 83 + H GLN 82 OK 83 89 100 93 4.0-4.6 3.8/338=63, 4.2/1646=41, 6.7/1056=27, 6.9=25...(8) HG2 LYS 80 + H GLN 82 OK 22 71 33 97 4.2-6.6 3.0/1060=64, 3.6/1054=44, 5.4/339=41, 3.7/2905=23...(12) Violated in 2 structures by 0.04 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.58: HB3 GLU 81 + H GLN 82 OK 58 60 100 96 3.1-3.9 2.9/1058=49, 1.8/2922=48, 4.6=43, 4.0/335=40...(11) QG PRO 75 - H GLN 82 far 0 87 0 - 6.2-7.8 QB ARG 70 - H GLN 82 far 0 97 0 - 7.8-11.1 Violated in 19 structures by 0.25 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-3.9 3.5=100 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 5.9-12.7 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + HE21 GLN 91 OK 98 99 100 99 1.8-4.1 1719/1.7=82, 1720=65, ~446=36, 2.1/416=33...(8) QG ARG 48 + HE21 GLN 91 OK 22 100 30 73 3.2-7.2 3.4/414=52, ~1995=30, 1162/1.7=11, 5.9/416=8 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.0-12.4 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.8-11.0 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 6.6-10.5 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 8.0-12.2 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 73 + H MET 83 far 0 71 0 - 7.5-9.6 QD ARG 74 + H MET 83 far 0 92 0 - 8.6-11.2 HD2 ARG 70 + H MET 83 far 0 87 0 - 8.9-13.9 Violated in 20 structures by 2.61 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 0 out of 4 assignments used, quality = 0.00: HE2 LYS 80 + H MET 83 far 9 93 10 - 4.5-7.4 HD2 ARG 78 + H MET 83 far 2 100 3 - 4.5-8.8 HD2 ARG 66 + H MET 83 far 0 78 0 - 7.7-11.5 HD3 ARG 66 + H MET 83 far 0 60 0 - 8.1-12.1 Violated in 19 structures by 1.01 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.96: HG2 MET 83 + H MET 83 OK 96 100 98 99 1.9-4.2 2984=56, 3.3/1070=49, 1.8/2981=43, 2946/1077=31...(14) HB2 CYS 69 - H MET 83 far 0 100 0 - 7.2-9.7 Violated in 17 structures by 0.42 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 8.8-10.4 Violated in 20 structures by 6.23 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.86: QE MET 83 + H MET 83 OK 86 87 100 99 3.4-3.8 1648=54, 3.3/1068=46, 1640/3.0=42, 1645/1077=35...(16) QB LEU 84 - H MET 83 far 13 100 13 - 4.1-4.7 HG2 ARG 78 - H MET 83 far 0 95 0 - 4.8-8.2 QD LYS 80 - H MET 83 far 0 93 0 - 5.1-6.9 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.7-8.2 HG2 ARG 70 - H MET 83 far 0 97 0 - 7.6-12.9 HG LEU 89 - H MET 83 far 0 73 0 - 8.7-12.3 Violated in 20 structures by 0.30 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 73 + H MET 83 OK 65 93 70 100 4.4-6.5 1784/3.0=82, 1782/1070=77, 2.1/1073=73, 3067/1074=71...(15) Violated in 13 structures by 0.49 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H MET 83 OK 99 99 100 100 3.9-5.3 2997/1074=86, 2.1/1072=81, 2972/3.0=77, 1635/1648=76...(15) ?HB3 LEU 73 - H MET 83 far 3 39 8 - 5.4-8.4 QD2 LEU 62 - H MET 83 far 0 96 0 - 8.9-10.3 Violated in 2 structures by 0.01 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 2.8-4.0 8316/3.0=80, 3025/348=71, 1636/1070=64, 3004/3.8=62...(15) QD1 LEU 87 - H MET 83 far 5 99 5 - 5.0-7.9 QD2 LEU 89 - H MET 83 far 0 100 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + H MET 83 far 2 100 3 - 5.4-8.4 Violated in 20 structures by 2.42 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.23: HB2 LEU 73 + H MET 83 OK 23 93 25 99 5.4-7.8 3.1/1072=64, 3.1/1073=61, ~1784=42, ~2973=42...(9) ?HB3 LEU 73 - H MET 83 far 2 91 3 - 5.4-8.4 Violated in 20 structures by 1.69 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.20: HB3 ARG 78 + H MET 83 OK 20 97 23 92 4.5-5.8 1645/1070=59, 2946/1068=49, 4.6/320=34, 2953/2981=34 HG3 ARG 70 - H MET 83 far 0 97 0 - 7.7-13.1 Violated in 20 structures by 1.23 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.94: HB2 MET 83 + H LEU 84 OK 94 95 100 99 1.9-3.5 4.3=51, 3004/3025=47, 3.8/348=43, 3000/3.1=40...(18) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.4-7.0 HG3 GLU 113 - H LEU 84 far 0 89 0 - 6.9-11.0 HB VAL 77 - H LEU 84 far 0 90 0 - 9.3-11.0 Violated in 3 structures by 0.01 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 7 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 98 99 100 99 2.3-2.8 3.1=71, 2.3/3025=42, 321/3022=37, 1087/355=31...(18) QE MET 83 + H LEU 84 OK 45 97 50 94 3.0-4.7 1636/3025=34, 1070/348=31, 8124/1078=28, 1640/3.6=26...(13) QD LYS 80 - H LEU 84 far 0 81 0 - 4.9-6.8 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.2-7.4 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.2-9.3 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.9-10.9 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.6-2.3 3025=99, 2.1/3022=59, 2.3/1079=51, 8316/3.6=46...(20) QD1 LEU 87 + H LEU 84 OK 54 100 55 98 3.5-5.9 3117/3.1=54, 3123/3.0=52, 3097=32, 3115/1081=27...(15) ?HB3 LEU 73 - H LEU 84 far 2 95 3 - 4.1-7.7 QD2 LEU 89 - H LEU 84 far 0 100 0 - 7.1-9.3 QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.4-4.2 2997/3025=95, 2993/3022=77, 2940/3.0=76, 2.1/1082=70...(20) ?HB3 LEU 73 - H LEU 84 poor 17 39 45 - 4.1-7.7 QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.6-9.2 HB3 ARG 44 - H LEU 84 far 0 81 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 3.0-5.3 3067/3025=91, 2938/3.1=86, 2.1/1081=84, 1784/3.6=82...(23) Violated in 2 structures by 0.03 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 2 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 4.2-5.4 HG3 GLU 81 + H GLU 85 far 0 65 0 - 5.8-7.0 Violated in 20 structures by 1.43 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 + H GLU 85 far 5 95 5 - 4.0-6.2 HB2 LEU 87 + H GLU 85 far 0 98 0 - 5.4-7.5 Violated in 20 structures by 1.77 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.72: HG2 GLU 85 + H GLU 85 OK 72 78 100 93 1.8-2.3 1.8/3037=40, 326/3.0=38, ~1389=24, 3029/3024=24...(13) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.5-7.1 HG2 GLU 114 - H GLU 85 far 0 78 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 82 + H GLU 85 far 0 100 0 - 4.9-5.5 HB2 GLU 81 + H GLU 85 far 0 97 0 - 5.2-6.1 HB2 GLU 113 + H GLU 85 far 0 93 0 - 6.7-9.0 QG PRO 75 + H GLU 85 far 0 90 0 - 6.8-9.5 QB ARG 70 + H GLU 85 far 0 73 0 - 7.3-10.3 Violated in 20 structures by 1.41 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.91: QB LEU 84 + H GLU 85 OK 91 93 100 98 2.6-3.2 3012=58, 3.1/355=45, 2.3/3024=40, 2.5/3021=38...(15) HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.4-6.3 QD LYS 80 - H GLU 85 far 0 63 0 - 5.0-8.2 QE MET 83 - H GLU 85 far 0 100 0 - 5.3-6.3 HG2 ARG 78 - H GLU 85 far 0 100 0 - 7.7-11.3 HG2 ARG 70 - H GLU 85 far 0 71 0 - 9.1-12.9 Violated in 2 structures by 0.01 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.96: HB3 LEU 86 + H GLU 85 OK 83 96 88 100 4.5-6.3 1096/360=85, 3.1/1090=66, 1108/357=64, 7.1=39...(10) HB3 LEU 89 + H GLU 85 OK 76 99 98 79 4.6-6.0 1886/6.1=43, 6.4/1089=40, ~325=21, 1120/368=9...(6) HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.9-9.4 HB3 LEU 62 - H GLU 85 far 0 96 0 - 9.5-12.2 Violated in 3 structures by 0.01 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + H GLU 85 OK 99 100 100 99 3.0-4.7 3151/3.0=81, ~3032=50, ~3033=39, 1107/357=34...(12) Violated in 1 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 86 + H GLU 85 OK 97 100 98 99 2.2-4.0 3077/360=69, 1105/357=48, 827/6.1=36, 3031/1085=34...(13) QG1 VAL 88 - H GLU 85 poor 20 90 23 98 3.0-6.2 2.1/1089=69, ~3151=47, 3032/3.0=39, 2998/1087=35...(11) QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.7-10.2 Violated in 3 structures by 0.09 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.7-4.1 3024=87, 2.3/1087=83, 2.1/3021=63, 3025/355=63...(18) QD1 LEU 87 + H GLU 85 OK 47 100 48 99 3.6-6.4 3117/1087=65, 3123/3.6=59, 3049/1090=46, 1104/357=43...(15) QD2 LEU 89 - H GLU 85 far 0 100 0 - 5.4-7.2 QD1 LEU 65 - H GLU 85 far 0 95 0 - 8.1-9.5 Violated in 3 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 - H LEU 86 poor 19 99 25 78 4.4-6.5 3.9/362=38, 3001/3009=36, 6.6/377=16, 7.4/1097=13...(8) HB2 LEU 87 - H LEU 86 far 12 100 13 - 4.3-5.5 Violated in 20 structures by 0.78 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.9-5.9 HG3 GLU 81 + H LEU 86 far 0 95 0 - 8.0-9.6 HG3 GLU 113 + H LEU 86 far 0 89 0 - 8.9-12.4 Violated in 20 structures by 1.50 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 5.8-7.1 QG PRO 75 + H LEU 86 far 0 100 0 - 8.2-11.2 QB ARG 70 + H LEU 86 far 0 100 0 - 8.2-10.8 HG LEU 93 + H LEU 86 far 0 92 0 - 9.8-12.5 Violated in 20 structures by 2.33 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.92: HB2 LEU 86 + H LEU 86 OK 85 87 100 97 2.1-3.6 1.8/1096=47, 3.9=42, 3.0/3075=37, 3.1/3077=34...(18) HG LEU 86 + H LEU 86 OK 45 76 60 98 1.5-4.0 2.1/3077=44, 3075=43, 2.1/1099=42, 3.0/1096=36...(18) HG LEU 87 - H LEU 86 poor 14 68 20 - 2.9-5.9 QB LEU 84 - H LEU 86 far 0 65 0 - 4.1-4.7 QE MET 83 - H LEU 86 far 0 98 0 - 6.2-7.1 HG2 ARG 78 - H LEU 86 far 0 93 0 - 8.4-12.1 QB ARG 48 - H LEU 86 far 0 100 0 - 9.3-11.6 Violated in 8 structures by 0.14 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.2-3.6 3.9=82, 1.8/1095=59, 3.0/3075=58, 3.1/3077=54...(22) HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.7-5.6 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 87 + H LEU 86 OK 96 99 98 100 1.9-4.5 1106/359=73, 3134/1101=65, 847/377=52, 3093/362=50...(20) HG LEU 65 - H LEU 86 far 0 92 0 - 9.2-12.4 Violated in 2 structures by 0.08 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.5-2.7 3077=100, 2.1/3075=70, 827/3.0=70, 2.1/1099=66...(25) QG1 VAL 88 - H LEU 86 far 5 90 5 - 3.4-6.5 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.6-4.1 3080=96, 2.1/3075=74, 2.1/3077=72, 3.1/1096=56...(25) Violated in 8 structures by 0.09 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 86 OK 99 99 100 100 3.3-5.4 2.1/1101=95, 2997/3023=74, 3110/1097=70, 1103/359=69...(16) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.4-8.4 HB3 ARG 44 - H LEU 86 far 0 99 0 - 8.5-10.9 Violated in 3 structures by 0.03 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.67: QD2 LEU 73 + H LEU 86 OK 67 100 68 100 4.1-5.7 3068/3080=67, 1102/359=52, 1784/382=50, 3066/3075=50...(16) Violated in 20 structures by 0.73 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.77: QD2 LEU 73 + H LEU 87 OK 77 100 78 100 3.7-5.6 1788=82, 3134/1106=70, 3133/1104=68, 2.1/1103=66...(13) Violated in 13 structures by 0.39 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + H LEU 87 OK 97 100 98 100 2.9-5.0 1927=89, 3115/1104=83, 2.1/1102=83, 3110/1106=81...(13) HB3 ARG 44 - H LEU 87 far 0 93 0 - 6.5-9.2 QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.5-7.8 Violated in 6 structures by 0.03 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.5-4.1 3096=75, 2.1/3091=62, 2.1/3100=58, 3.1/1110=53...(23) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.4-5.6 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.5-7.5 QD1 LEU 65 - H LEU 87 far 0 83 0 - 6.6-8.4 QD2 LEU 45 - H LEU 87 far 0 100 0 - 9.3-12.6 Violated in 7 structures by 0.11 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.3-3.5 3049/1104=75, 827/3.6=70, 3077/359=63, 2.1/3076=62...(17) QG1 VAL 88 - H LEU 87 far 4 76 5 - 3.1-5.7 QG2 VAL 77 - H LEU 87 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.3-3.4 3091=97, 2.1/1104=74, 847/2.9=66, 2.1/3100=65...(23) HG LEU 65 - H LEU 87 far 0 78 0 - 7.6-10.8 Violated in 2 structures by 0.02 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 88 + H LEU 87 OK 87 87 100 100 3.0-4.0 3.2/376=64, 3161/364=61, 4.1/366=43, 6.6=27...(18) Violated in 0 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 3.3-4.2 3083=75, 1.8/3084=73, 1096/359=61, 3.1/1105=58...(17) HB3 LEU 89 - H LEU 87 far 5 100 5 - 4.8-6.3 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.8-8.0 HB3 LEU 62 - H LEU 87 far 0 85 0 - 10.0-12.2 Violated in 10 structures by 0.11 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 3 out of 7 assignments used, quality = 0.92: HG LEU 87 + H LEU 87 OK 62 68 93 98 1.6-3.9 2.1/1104=52, 2.1/3091=48, 3.0/1110=44, 3100=36...(17) HG LEU 86 + H LEU 87 OK 58 76 80 96 2.3-4.9 2.1/1105=40, 3.0/1108=34, 3.0/3084=32, 3075/359=29...(15) HB2 LEU 86 + H LEU 87 OK 47 87 58 94 2.3-4.3 1.8/1108=42, 3084=35, 3.9/359=33, 3.1/1105=33...(13) QB LEU 84 - H LEU 87 far 0 65 0 - 4.0-4.8 QE MET 83 - H LEU 87 far 0 98 0 - 6.8-7.9 QB ARG 48 - H LEU 87 far 0 100 0 - 7.6-9.6 HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.8-13.3 Violated in 1 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 100 2.5-3.3 4.0=62, 3.1/1104=49, 3.1/1106=45, 3.0/3100=45...(19) HB VAL 88 - H LEU 87 far 18 100 18 - 4.1-5.1 Violated in 1 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.1-2.3 2.9=99, 3.6/445=33, 1725/431=28, 1715/3.4=24...(17) QG ARG 48 - H ALA 95 far 0 100 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 4.3-5.2 2.1/1113=80, 3311/1111=74, 1189/445=67, 1749/1114=47...(16) Violated in 20 structures by 0.29 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.79: QD1 LEU 96 + H ALA 95 OK 79 81 98 100 3.7-5.4 2.1/1112=70, 4.9/445=56, 1181/431=48, 768/439=47...(22) Violated in 15 structures by 0.16 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 4.1-4.8 1713/1111=89, ~246=61, 1749/1112=59, ~8166=54...(10) Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.59: HB3 CYS 69 + H VAL 88 OK 59 99 85 70 3.8-5.4 2557/1121=58, 2560/1123=28 HG2 PRO 112 - H VAL 88 far 8 78 10 - 4.3-6.5 Violated in 11 structures by 0.39 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.99: HB VAL 88 + H VAL 88 OK 97 99 100 98 2.3-3.2 2.1/1121=59, 3.9=49, 2.1/2768=47, 4.5/401=26...(17) HB2 LEU 87 + H VAL 88 OK 76 100 78 98 2.0-4.2 1.8/1119=49, 4.2=41, 1110/369=37, 3.1/1123=35...(16) Violated in 2 structures by 0.02 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.95: HG LEU 87 + H VAL 88 OK 91 96 95 100 2.0-4.3 2.1/1123=66, 3.0/1119=57, 2.1/3093=54, 3100/369=47...(16) HG3 PRO 112 + H VAL 88 OK 46 71 75 86 4.0-5.9 3777/2768=34, 3778/1121=31, 3813/365=26, 2.3/3808=17...(9) HG LEU 86 - H VAL 88 far 5 98 5 - 4.3-6.6 HG LEU 84 - H VAL 88 far 2 78 3 - 4.5-6.6 QE MET 83 - H VAL 88 far 0 76 0 - 7.4-8.6 QB ARG 48 - H VAL 88 far 0 93 0 - 7.7-9.3 Violated in 6 structures by 0.07 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 2.7-4.1 4.2=74, 3.1/1123=54, 4.0/369=48, 3.1/3093=45...(15) HG LEU 89 - H VAL 88 far 0 89 0 - 5.3-7.3 QD LYS 80 - H VAL 88 far 0 65 0 - 7.4-10.5 Violated in 9 structures by 0.07 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H VAL 88 OK 98 99 100 99 4.6-5.2 1131/401=71, 1146/405=50, 6.4/1121=34, 6.4/2768=32...(15) HB3 LEU 65 + H VAL 88 OK 58 97 75 79 4.3-5.8 2364/4.0=59, ~3140=31, 2367/1124=18, 179/1123=10 HB3 LEU 86 - H VAL 88 far 10 100 10 - 5.3-6.2 HB3 LEU 62 - H VAL 88 far 0 71 0 - 8.1-10.2 Violated in 6 structures by 0.02 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.6-2.6 3161=89, 676/3.0=54, 2.1/2768=53, 2.1/3160=46...(22) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.0-3.8 2768=96, 2.1/1121=79, 2.1/3160=59, 3166/365=43...(24) QD2 LEU 86 + H VAL 88 OK 58 81 75 96 2.9-4.8 3049/1123=48, 3052/4.2=33, 5.0/369=33, 3077/362=31...(15) QD1 LEU 93 - H VAL 88 far 0 73 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.2-4.1 3098=61, 3.1/1119=58, 2.1/3093=58, 1104/369=57...(23) QD1 LEU 84 - H VAL 88 far 12 100 13 - 4.5-5.7 QD1 LEU 65 - H VAL 88 far 0 95 0 - 4.9-6.6 QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.8-6.4 QD2 LEU 45 - H VAL 88 far 0 97 0 - 9.8-12.6 Violated in 3 structures by 0.02 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 88 OK 95 100 95 100 4.1-5.7 3115/1123=83, 3110/3093=76, 1103/369=67, 1100/362=52...(10) QD2 LEU 62 + H VAL 88 OK 92 100 93 100 5.0-6.1 8207/4.0=86, 3141/3.0=62, 1133/401=62, 3148/1121=57...(11) HB3 ARG 44 - H VAL 88 far 0 93 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.55: HG2 PRO 112 + H LEU 89 OK 55 60 95 97 2.6-4.6 1.8/3813=57, 2.3/470=49, 3811=38, 3149/4.1=26...(9) HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.0-7.8 Violated in 17 structures by 0.41 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.97: HB VAL 88 + H LEU 89 OK 91 100 100 91 1.8-3.8 2.1/3166=39, 4.5=38, 2.1/1138=36, 3.9/401=34...(11) QG GLU 99 + H GLN 101 OK 67 75 95 93 3.7-4.1 3450/231=32, 1613/1677=30, 3477/3493=26, 3457/3494=25...(14) HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.8-6.6 QG GLU 125 - H GLN 101 far 0 68 0 - 6.2-13.8 QB GLN 107 - H GLN 101 far 0 58 0 - 8.4-9.8 HB2 PRO 126 - H GLN 101 far 0 81 0 - 8.4-17.9 Violated in 6 structures by 0.05 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 100 2.1-2.4 3.9=74, 3184/3198=47, 3.1/3196=42, 1146/404=40...(17) HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.1-6.5 HB3 LEU 86 - H LEU 89 far 0 100 0 - 6.3-6.9 HB3 LEU 62 - H LEU 89 far 0 71 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.25: QD1 LEU 87 + H LEU 89 OK 25 63 48 85 3.4-6.3 5.0/401=32, 4.7/366=28, 6.4/3088=17, 6.6/3166=14...(12) QD1 LEU 65 - H LEU 89 far 0 93 0 - 4.7-6.3 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.3-7.2 HG LEU 73 - H LEU 89 far 0 73 0 - 9.0-10.8 Violated in 19 structures by 1.48 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 4.0-5.0 8207/4.1=82, 3177/3.0=74, 3747/3813=60, 3141/3.6=55...(12) QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.0-7.8 HB3 ARG 44 - H LEU 89 far 0 93 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 8 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.1-3.5 1.8/1135=64, 3535=46, 3.0/4109=34, 1213/467=34...(23) HG3 GLN 101 + H GLN 101 OK 24 97 25 99 1.9-4.5 3.0/1135=45, 1.8/4109=44, 4105=38, 4089/2.9=35...(23) QB GLU 99 - H GLN 101 far 0 87 0 - 5.0-5.3 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.1-6.0 HB2 GLU 125 - H GLN 101 far 0 100 0 - 6.5-14.6 HB3 PRO 58 - H GLN 101 far 0 97 0 - 8.8-10.8 QG PRO 126 - H GLN 101 far 0 100 0 - 8.9-14.7 QB PRO 75 - H LEU 89 far 0 56 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 1 out of 13 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 99 2.2-3.5 1.8/1134=58, 4.0=46, 3.0/4109=38, 3.0/4105=34...(22) HB VAL 104 - H GLN 101 far 0 97 0 - 4.4-6.1 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.8-6.9 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.2-7.6 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.4-6.2 HG LEU 93 - H LEU 89 far 0 64 0 - 5.7-8.8 HG LEU 93 - H GLN 101 far 0 81 0 - 7.1-8.7 QB ARG 123 - H GLN 101 far 0 100 0 - 7.4-8.9 HB3 PRO 126 - H GLN 101 far 0 99 0 - 7.6-16.8 QB ARG 70 - H LEU 89 far 0 87 0 - 8.7-11.2 QB GLN 82 - H LEU 89 far 0 60 0 - 8.8-9.8 HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.7-10.9 QG PRO 75 - H LEU 89 far 0 81 0 - 9.7-13.0 Violated in 4 structures by 0.03 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 99 100 100 100 3.9-4.1 3494=59, 2.1/1677=45, 3.0/474=45, 3495/454=44...(20) HG3 PRO 112 + H LEU 89 OK 77 86 95 94 2.0-4.3 2.3/470=41, 1.8/1129=36, 3777/4.1=31, 3776/3198=31...(10) HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.3-6.4 HG LEU 87 - H LEU 89 far 0 84 0 - 4.7-7.2 HG LEU 86 - H LEU 89 far 0 81 0 - 6.0-7.6 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.0-9.1 HB3 ARG 124 - H GLN 101 far 0 87 0 - 6.6-13.3 HG LEU 84 - H LEU 89 far 0 87 0 - 6.6-8.1 HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.2-8.0 Violated in 3 structures by 0.05 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.7-3.5 3493=57, 3492/454=56, 2.9/3494=56, 2.1/3489=52...(21) HB2 LEU 96 + H GLN 101 OK 56 63 90 99 2.9-4.8 4096/4109=45, 3.1/1140=45, 3.1/1141=35, 3.0/3367=29...(16) HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.5-8.2 QG ARG 66 - H LEU 89 far 0 68 0 - 6.1-8.8 QB ALA 63 - H LEU 89 far 0 60 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.6-3.8 4.1=83, 676/3.6=60, 3161/365=44, 3149/3811=38...(16) QG1 VAL 119 - H GLN 101 far 0 65 0 - 5.0-5.3 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 12 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 99 3.3-3.6 1677=52, 2.1/3494=49, 3.2/474=42, 1674/454=39...(23) QD1 ILE 100 + H GLN 101 OK 96 97 100 99 2.6-3.0 3.2/3494=38, 2732/3.6=37, 3.0/1677=37, 3489=36...(21) QG1 VAL 88 + H LEU 89 OK 72 74 100 98 1.5-3.1 2.1/1138=48, 4.1=47, 2768/365=28, 2.1/1130=27...(18) QQG VAL 104 + H GLN 101 OK 54 85 68 94 3.5-4.4 3597/2.9=29, 3591/1140=27, 3596/4109=26, ~3598=22...(17) HB3 LEU 96 + H GLN 101 OK 39 60 68 96 2.9-6.0 3.1/1140=32, ~3509=24, 3.1/1141=24, 1.8/3365=22...(20) QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.3-7.3 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.3-6.3 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.6-5.8 QD2 LEU 118 - H GLN 101 far 0 73 0 - 7.2-10.5 QQG VAL 104 - H LEU 89 far 0 68 0 - 7.6-8.7 QD2 LEU 118 - H LEU 89 far 0 58 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.9-4.3 3358=81, 3331/2.9=77, 2.1/1141=59, 3463/3494=52...(24) QD1 LEU 96 - H LEU 89 far 0 87 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 2.1-5.3 2.1/1140=89, 3352=83, 3465/1677=76, 3472/3489=69...(24) QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.3-11.1 Violated in 1 structures by 0.01 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 1 assignment used, quality = 0.00: HA CYS 69 + H GLU 90 far 0 68 0 - 8.6-10.7 Violated in 20 structures by 4.61 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.3 3.3=95, 1157/403=36, 3204/407=19, 3205/402=18...(11) Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 89 + H GLU 90 OK 97 100 100 97 2.6-3.0 1.8/1146=58, 3.0/1145=45, 4.6=41, 3.9/404=39...(11) HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.2-7.6 Violated in 1 structures by 0.02 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.86: HG LEU 89 + H GLU 90 OK 86 97 90 99 4.1-5.0 3.0/1144=67, 3.0/1146=58, 363/3.6=51, 3186=38...(10) HG3 PRO 109 - H GLU 90 far 0 65 0 - 8.5-10.7 QD LYS 80 - H GLU 90 far 0 83 0 - 9.8-13.4 Violated in 20 structures by 0.45 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 3.0-4.0 1.8/1144=87, 4.6=63, 3.0/1145=59, 1131/404=57...(13) HB3 LEU 65 - H GLU 90 far 0 97 0 - 5.9-7.3 HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.1-7.1 HB3 LEU 62 - H GLU 90 far 0 71 0 - 8.1-10.2 Violated in 3 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 93 + H GLU 90 far 11 90 13 - 3.8-7.4 QD1 LEU 65 + H GLU 90 far 0 63 0 - 4.9-6.6 HG LEU 73 + H GLU 90 far 0 97 0 - 9.3-11.8 Violated in 17 structures by 1.14 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 93 - H GLU 90 poor 14 89 40 39 4.3-6.0 7.5/406=18, ~3277=16, 3270/5.4=11 HG LEU 65 - H GLU 90 far 0 68 0 - 6.4-9.4 QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.6-10.9 Violated in 19 structures by 0.80 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.57: QD PHE 92 + H GLN 91 OK 57 100 58 100 5.0-6.0 2.4/1158=83, 4.5/413=63, 2760/1159=52, 2395/1154=51...(14) H PHE 50 - H GLN 91 far 0 81 0 - 7.3-8.5 H LEU 96 - H GLN 91 far 0 85 0 - 7.5-8.1 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.2-10.1 Violated in 20 structures by 0.80 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.87: HZ PHE 47 + H GLN 91 OK 87 87 100 100 3.0-4.9 85=73, 8203/1159=53, 87/3.0=51, 3153/3155=44...(15) H LEU 86 - H GLN 91 far 0 99 0 - 6.8-7.6 Violated in 1 structures by 0.04 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 4.9-5.1 HA PRO 112 - H GLN 91 far 0 100 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 + H GLN 91 far 0 93 0 - 5.9-7.1 Violated in 20 structures by 2.33 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.62: QD2 LEU 65 + H GLN 91 OK 62 100 63 100 4.1-6.3 2.1/1154=73, 1171/413=61, 3217/3.3=57, 291/85=55...(18) HG2 ARG 44 - H GLN 91 far 0 98 0 - 8.5-12.5 Violated in 10 structures by 0.57 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.86: QD1 LEU 65 + H GLN 91 OK 86 99 88 100 3.5-5.1 2.1/1153=56, 2401/413=51, 3219/3.0=49, 8286/1158=44...(15) QD1 LEU 87 - H GLN 91 poor 18 99 23 79 3.7-6.8 8274/85=25, 6.3/3155=22, 6.6/1160=22, 6.6/1159=22...(9) QD2 LEU 89 - H GLN 91 far 0 98 0 - 5.0-6.0 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.2-9.3 QD2 LEU 45 - H GLN 91 far 0 89 0 - 9.6-11.7 Violated in 11 structures by 0.37 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.93: HG3 GLN 91 + H GLN 91 OK 93 95 100 98 4.1-4.7 5.2=55, 295/85=40, 5.4/413=39, 3216/1153=39...(13) HB3 LEU 62 - H GLN 91 far 0 78 0 - 6.9-9.5 Violated in 20 structures by 0.22 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 0 100 0 - 5.6-6.9 QB LEU 84 + H GLN 91 far 0 65 0 - 6.9-7.8 HB2 LEU 62 + H GLN 91 far 0 73 0 - 8.7-10.2 HG3 PRO 109 + H GLN 91 far 0 83 0 - 9.7-11.6 Violated in 20 structures by 2.26 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.91: QB GLU 90 + H GLN 91 OK 91 98 100 92 2.7-3.0 4.0=64, 3.3/403=46, 1164/413=28, 6.8/1155=13...(9) HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.2-8.7 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.92: HB2 PHE 92 + H GLN 91 OK 92 95 100 98 4.1-4.4 4.0/413=57, 2.4/1149=56, 8286/1154=40, 3168/6.9=21...(13) HA CYS 69 - H GLN 91 far 0 100 0 - 7.8-9.9 HD2 ARG 66 - H GLN 91 far 0 68 0 - 9.4-12.2 Violated in 19 structures by 0.09 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 88 + H GLN 91 OK 99 100 100 99 3.9-4.3 2.1/1160=72, 1169/413=47, 8203/1150=45, 8205/403=44...(13) QD1 LEU 93 - H GLN 91 far 2 73 3 - 4.7-6.5 QD2 LEU 86 - H GLN 91 far 0 81 0 - 6.0-8.0 HB3 LEU 96 - H GLN 91 far 0 98 0 - 8.2-11.2 Violated in 19 structures by 0.18 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.28: QG2 VAL 88 + H GLN 91 OK 28 97 30 96 4.5-5.0 2.1/1159=70, 3.2/3155=42, 294/85=29, 316/98=25...(10) QG1 VAL 119 - H GLN 91 far 0 99 0 - 9.0-9.8 Violated in 20 structures by 0.91 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 6.7-12.1 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 1.8-2.8 1719=98, 1720/1.7=87, 2.9/446=54, ~416=28...(8) QG ARG 48 - HE22 GLN 91 poor 18 100 23 81 4.5-7.7 3.4/1995=43, ~414=38, ~1996=36, 1064/1.7=15 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 9.3-12.5 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 7.9-11.7 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 90 + H PHE 92 OK 100 100 100 100 4.7-5.1 1157/413=81, 1143/406=60, 6.4=48, 5.4/2935=42...(12) HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.2-10.2 HG3 GLN 64 - H PHE 92 far 0 98 0 - 9.4-12.5 Violated in 14 structures by 0.04 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 4.2-5.4 2.1/1169=91, 3.0/3158=63, 6.1/2935=39, 7.8/406=24 HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.6-8.6 Violated in 12 structures by 0.10 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.82: HB3 PRO 112 + H PHE 92 OK 82 98 95 88 3.9-5.7 2265/2317=51, 3796/1169=49, 3795/1170=25, 144/4.5=22 QB ALA 61 - H PHE 92 far 0 99 0 - 5.5-7.1 HG LEU 96 - H PHE 92 far 0 71 0 - 6.0-9.1 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.4-11.6 HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.5-10.8 Violated in 15 structures by 0.33 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 5.4-6.9 HB3 LEU 87 + H PHE 92 far 0 71 0 - 6.4-7.7 Violated in 20 structures by 1.83 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.92: HB3 LEU 65 + H PHE 92 OK 90 90 100 100 4.0-5.2 3.1/1170=77, 3.1/1171=65, 2364/1169=51, 315/425=42...(9) HB3 LEU 62 + H PHE 92 OK 23 85 33 84 4.8-7.9 3.1/2317=62, ~3228=31, 8197/1169=25, ~2289=16 HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.6-6.2 HB3 LEU 86 - H PHE 92 far 0 100 0 - 10.0-10.7 Violated in 6 structures by 0.08 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 2.9-3.8 2769=72, 1159/413=61, 2.1/1165=55, 2262/2317=55...(13) QD1 LEU 93 - H PHE 92 poor 15 73 20 - 4.0-6.4 HB3 LEU 96 - H PHE 92 far 0 98 0 - 6.3-9.3 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.5-9.5 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.1-10.0 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.2-11.1 Violated in 1 structures by 0.02 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 1.9-3.4 2401=71, 3230/3.0=61, 2.1/1171=51, 8285/4.0=38...(18) QD2 LEU 89 - H PHE 92 far 6 76 8 - 4.4-5.5 QD1 LEU 87 - H PHE 92 far 2 81 3 - 4.4-8.0 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.1-10.1 Violated in 1 structures by 0.01 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 3.3-5.0 2.1/1170=90, 3229/3.0=66, 2409=64, 1153/413=52...(20) Violated in 8 structures by 0.13 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 3.4-4.2 2317=98, 2261/1170=76, 2262/1169=73, 2265/1166=70...(18) QD1 LEU 73 - H PHE 92 far 0 99 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H LEU 93 OK 99 100 100 100 4.2-5.0 147/4.6=65, 2317/421=63, 3238/444=61, 3228/3.6=61...(10) Violated in 1 structures by 0.00 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.31: HG2 GLN 101 + H GLY 94 OK 31 73 48 89 5.0-8.1 3.5/433=69, 3324/1181=32, 3269/1180=27, 1183/432=21 HB VAL 88 - H GLY 94 far 0 65 0 - 8.2-9.2 HB2 LEU 87 - H GLY 94 far 0 76 0 - 9.2-11.0 Violated in 20 structures by 1.01 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 93 poor 15 100 60 25 4.9-6.2 3.1/3197=24 HB VAL 119 - H LEU 93 far 0 100 0 - 8.2-9.3 HG3 GLU 114 - H LEU 93 far 0 100 0 - 9.3-11.8 HG2 PRO 58 - H LEU 93 far 0 99 0 - 9.9-11.2 Violated in 19 structures by 0.73 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.9-3.9 1.8/1178=64, 3280=49, 3.1/1179=45, 4.0/422=44...(19) HB3 GLN 101 - H GLY 94 far 0 100 0 - 6.3-9.0 HB2 LEU 65 - H GLY 94 far 0 100 0 - 8.5-9.6 HB VAL 104 - H GLY 94 far 0 87 0 - 8.5-9.8 Violated in 2 structures by 0.02 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.0-4.4 1725=98, 2.9/431=83, 1715/2.9=64, 3274/3.6=55...(18) QG ARG 48 - H GLY 94 far 0 96 0 - 5.9-9.5 HG12 ILE 100 - H GLY 94 far 0 60 0 - 8.6-9.8 Violated in 1 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.5-4.2 1.8/1176=84, 3283=76, 765/422=57, 3.1/1179=53...(18) HB3 LEU 89 - H GLY 94 far 0 65 0 - 7.3-8.3 HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.9-9.1 Violated in 3 structures by 0.04 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.0-4.7 2.1/1180=71, 3.1/1176=69, 3298=65, 766/422=63...(19) HB3 LEU 96 - H GLY 94 far 10 100 10 - 4.7-7.5 QG1 VAL 88 - H GLY 94 far 0 97 0 - 5.9-7.0 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.5-10.1 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.8-11.6 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.3-11.2 QG2 ILE 100 - H GLY 94 far 0 87 0 - 9.5-10.3 Violated in 18 structures by 0.25 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 1.8-4.6 2.1/1179=74, 3292=72, 3.1/1176=70, 881/3.6=69...(21) QD1 LEU 89 - H GLY 94 far 4 81 5 - 4.6-7.9 Violated in 4 structures by 0.04 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.1-5.4 3332/3.6=81, 3318/1180=75, 768/422=60, 1113/431=59...(15) Violated in 9 structures by 0.06 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.62: HG2 GLN 101 + H LEU 96 OK 62 100 63 100 3.4-6.1 4096/1186=74, 1.8/4101=66, 434/462=57, 3505/1189=49...(13) QG GLN 105 - H LEU 96 far 0 60 0 - 6.6-8.9 HB2 PRO 58 - H LEU 96 far 0 78 0 - 6.9-9.4 HB2 PRO 98 - H LEU 96 far 0 63 0 - 8.3-9.9 Violated in 8 structures by 0.43 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.80: HG3 GLN 101 + H LEU 96 OK 66 76 88 99 4.0-5.6 1.8/1183=69, 3.8/462=48, 4101=44, 4092/1188=38...(13) HB2 GLN 101 + H LEU 96 OK 42 65 65 98 4.0-7.1 3.0/1183=57, 3.0/462=55, 3.0/4101=47, 3506/1188=34...(12) HB3 PRO 97 - H LEU 96 far 0 100 0 - 7.0-7.1 QB GLU 54 - H LEU 96 far 0 96 0 - 8.1-10.1 QB GLU 99 - H LEU 96 far 0 90 0 - 9.7-10.2 Violated in 4 structures by 0.10 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.94: HG LEU 96 + H LEU 96 OK 94 100 95 99 1.6-4.6 2.1/1188=56, 2.1/1189=55, 3.0/1186=51, 3.0/1187=46...(10) QB ALA 61 - H LEU 96 far 0 81 0 - 5.8-7.3 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.6-13.3 Violated in 1 structures by 0.06 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.2-3.6 3.8=76, 1.8/1187=64, 3.0/1185=56, 3.1/1188=47...(15) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.1-6.4 Violated in 3 structures by 0.02 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.1-3.6 3.8=96, 1.8/1186=81, 3.0/1185=64, 3317/1188=56...(20) QD1 ILE 100 - H LEU 96 poor 17 73 23 - 4.1-5.5 QG2 ILE 100 - H LEU 96 far 0 100 0 - 6.3-7.3 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.7-8.6 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.4-11.4 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 2.7-3.9 2.1/1185=78, 2.1/1189=69, 3.1/1186=61, 3317/3.8=58...(22) Violated in 1 structures by 0.02 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 3.1-3.9 2.1/1185=79, 2.1/1188=70, 931/3.0=66, 3.1/1186=61...(22) Violated in 7 structures by 0.01 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.79: HA PRO 97 + H GLU 99 OK 79 87 100 91 3.8-4.0 2.5/3444=41, 2.5/3445=39, 2.3/1191=38, 6.5=26...(9) Violated in 2 structures by 0.01 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.4-2.8 3.2=100 HB3 PRO 97 + H GLU 99 OK 74 100 95 78 3.9-4.1 2.3/1190=42, 3.8/3444=19, 3.8/3445=18, 6.5=13...(10) HG3 GLN 101 - H GLU 99 far 0 90 0 - 4.5-7.6 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.6-6.1 HB2 GLU 125 - H GLU 99 far 0 78 0 - 4.9-15.3 QB GLU 54 - H GLU 99 far 0 85 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.67: QG GLU 99 + H GLU 99 OK 67 68 100 98 1.9-2.2 4.3=77, 243/224=49, 1411/3.0=47, 6.9/453=17...(11) HG2 GLN 101 - H GLU 99 far 15 97 15 - 3.4-7.2 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 3.4-3.8 4.0/224=78, 2034/3.0=74, 1613/4.3=69, 1677/453=59...(15) QD1 ILE 100 + H GLU 99 OK 96 97 100 100 5.3-5.9 4.9/224=65, 3489/453=55, 2732/5.8=52, 6.2/1192=46...(13) HB3 LEU 96 + H GLU 99 OK 35 60 68 88 5.8-8.4 6.1/1190=46, 8.1/3444=23, 8.1/3445=22, 4.8/465=22...(11) QD2 LEU 122 - H GLU 99 poor 9 76 50 24 5.8-8.8 425/5.8=10, 3078/224=9, 431/7.4=4, 4010/7.0=3 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.4-7.4 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.7-8.3 QD2 LEU 118 - H GLU 99 far 0 73 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 99 2.1-3.5 3.5=80, 3.0/1197=42, 1.8/1196=34, 437/4.5=33...(18) HB2 PRO 98 - HE21 GLN 101 far 2 63 3 - 4.1-6.7 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 5.4-7.3 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 8.6-11.4 Violated in 7 structures by 0.09 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 90 + HE21 GLN 101 far 0 60 0 - 8.7-10.9 Violated in 20 structures by 5.65 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.1-3.6 3.5=91, 1.8/1194=75, 3.0/1197=46, 3.8/475=30...(16) HB2 GLN 101 + HE21 GLN 101 OK 88 99 90 99 1.8-4.3 1.8/1197=61, 437/1194=56, 4.5=44, 3.0/475=35...(15) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.2-6.8 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 6.9-8.3 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.86: HB3 GLN 101 + HE21 GLN 101 OK 86 87 100 100 2.7-4.0 3.0/1194=66, 4.5=61, 3.0/475=45, 1135/481=41...(16) HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.0-7.7 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.0-7.3 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 6.4-8.2 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.5-10.8 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 10.0-12.3 Violated in 3 structures by 0.02 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 2.2-4.3 1206/1.7=69, 4096/1194=65, 3.1/1201=52, ~1208=48...(16) HG12 ILE 100 - HE21 GLN 101 poor 17 85 20 - 4.5-6.2 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.2-12.5 Violated in 1 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 93 + HE21 GLN 101 far 4 71 5 - 5.4-7.4 QB ALA 115 + HE21 GLN 101 far 0 97 0 - 7.6-9.0 HG LEU 62 + HE21 GLN 101 far 0 100 0 - 9.7-14.4 Violated in 20 structures by 1.51 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 3 out of 7 assignments used, quality = 0.98: QD1 ILE 100 + HE21 GLN 101 OK 79 87 95 96 3.5-5.2 3472/1202=37, 3489/481=35, 2725/4.5=31, 2731/3428=30...(13) HB3 LEU 96 + HE21 GLN 101 OK 76 78 98 100 2.2-4.6 1.8/1198=77, 1208/1.7=62, 3.1/1201=52, ~1206=52...(18) QQG VAL 104 + HE21 GLN 101 OK 55 68 88 92 4.0-5.6 3596/1194=44, 3591/1201=36, 3597/475=25, 3592/1202=23...(12) QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 5.9-6.6 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.4-9.0 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 9.5-12.2 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 2.7-5.0 3.1/1198=74, 1209/1.7=69, 2.1/1202=68, 3331/475=63...(23) Violated in 1 structures by 0.01 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 1.6-5.3 2.1/1201=85, 3.1/1198=82, 3505/1194=62, ~1209=60...(23) Violated in 1 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.4-4.1 3.5=100 HB2 PRO 98 - HE22 GLN 101 far 2 78 3 - 4.4-6.8 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 5.7-7.8 Violated in 17 structures by 0.28 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.4-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 85 95 90 100 3.3-4.7 437/3.5=58, 4.5=57, 1.8/1205=57, ~1197=49...(15) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.5-7.5 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.6-4.5 4.5=91, 3511/3.5=70, ~1194=53, 3.0/477=51...(15) HB2 LEU 93 - HE22 GLN 101 far 12 100 13 - 4.4-8.3 Violated in 5 structures by 0.03 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.71: HB2 LEU 96 + HE22 GLN 101 OK 71 81 88 100 3.8-5.7 1198/1.7=84, 1.8/1208=72, 4096/3.5=71, 3.1/1209=53...(17) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.0-8.0 Violated in 3 structures by 0.18 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 115 + HE22 GLN 101 far 0 100 0 - 8.1-9.9 Violated in 20 structures by 4.12 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.79: HB3 LEU 96 + HE22 GLN 101 OK 79 90 88 100 2.9-6.0 1.8/1206=86, ~1198=70, 3.1/1209=59, ~1201=48...(20) QD1 ILE 100 - HE22 GLN 101 far 11 73 15 - 5.0-6.4 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 7.2-7.8 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 9.2-10.9 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.9-12.1 Violated in 20 structures by 0.47 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 4.1-5.8 1201/1.7=89, 3.1/1206=78, 4092/3.5=75, 3.1/1208=73...(22) Violated in 16 structures by 0.30 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.1 2.9=97, 1794/230=36, 1793/457=24, 5.6/1213=14...(12) HB3 LEU 118 - H ALA 102 far 0 97 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + H ALA 102 OK 95 100 98 98 4.3-4.8 3489/467=45, 2725/1213=43, 3501/3.6=32, 2732/3497=30...(18) QQG VAL 104 + H ALA 102 OK 94 96 100 99 3.7-4.5 1586/2.9=54, 3597/3.6=43, 3591/1212=36, 5.4/230=36...(17) QG2 ILE 100 - H ALA 102 far 0 90 0 - 5.0-5.7 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.1-7.3 QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.3-6.3 Violated in 5 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.89: QD1 LEU 96 + H ALA 102 OK 89 93 95 100 5.1-5.8 3331/3.6=78, 4062/1213=73, 4065/1214=70, 1140/467=64...(16) Violated in 20 structures by 0.34 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.98: HB2 GLN 101 + H ALA 102 OK 98 100 100 98 2.2-3.8 1.8/1214=64, 3533=49, 1134/467=35, 3.0/4104=29...(18) HG3 GLN 101 - H ALA 102 far 17 100 18 - 3.9-4.6 QB GLU 99 - H ALA 102 far 0 97 0 - 5.5-6.0 HB2 GLU 125 - H ALA 102 far 0 100 0 - 5.9-15.8 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.4-8.4 QG PRO 126 - H ALA 102 far 0 97 0 - 9.2-15.9 Violated in 14 structures by 0.29 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.97: HB3 GLN 101 + H ALA 102 OK 97 97 100 99 2.1-3.7 1.8/1213=77, 3530=53, 3531/457=38, 3.0/4104=34...(19) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.7-6.4 HB VAL 104 - H ALA 102 far 0 71 0 - 5.3-6.8 HB3 GLU 125 - H ALA 102 far 0 100 0 - 5.8-14.9 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.5-10.3 HG LEU 122 - H ALA 102 far 0 99 0 - 8.1-9.7 Violated in 1 structures by 0.01 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 2.1-3.6 2.1/1216=77, 3605=74, 460/3.0=54, 5.3/1219=24...(16) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.5-7.0 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.8-10.7 Violated in 6 structures by 0.03 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.96: QB GLN 105 + H GLN 105 OK 96 100 100 96 2.1-2.5 3.2=72, 2.1/1215=48, 3600/3.5=31, 1587/513=27...(9) HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.6-7.4 HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.9-8.7 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.1-11.1 QB GLU 114 - H GLN 105 far 0 90 0 - 9.4-11.4 HB3 PRO 58 - H GLN 105 far 0 76 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 93 + H GLN 105 far 0 99 0 - 4.2-6.7 HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.7-5.5 HB2 PRO 109 + H GLN 105 far 0 96 0 - 6.7-8.6 HB3 PRO 98 + H GLN 105 far 0 93 0 - 9.8-10.7 Violated in 20 structures by 1.35 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.7-5.0 2.1/513=87, 1794/495=63, ~1587=45, 5.0/516=42...(12) Violated in 20 structures by 0.41 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.8-2.2 3.5=79, 1.9/3577=51, 3.2/494=49, 3601/3.0=47...(16) QD1 LEU 122 - H GLN 105 far 5 99 5 - 4.1-5.2 QD1 ILE 100 - H GLN 105 far 0 100 0 - 4.3-5.1 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.3-6.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 4.3-5.4 3591/1219=86, 3359=80, 725/494=67, 3589/3577=64...(9) Violated in 15 structures by 0.21 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.94: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.2 2.3=100 HG2 GLN 101 + HE21 GLN 105 OK 38 97 58 67 2.5-6.0 ~1229=21, 1228/1.7=17, ~4100=14, 6.1/1223=13...(9) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.2-4.1 4.0=100 HB2 GLN 101 - HE21 GLN 105 poor 14 63 23 - 2.6-7.3 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 5.4-9.4 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 8.6-13.4 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.5-13.0 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 9.6-13.5 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 9.8-13.9 Violated in 3 structures by 0.01 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.45: QB ALA 102 + HE21 GLN 105 OK 45 87 53 99 4.7-7.8 2.1/496=84, ~497=60, ~1588=46, 1796/2.3=45...(8) QB ALA 115 - HE21 GLN 105 far 8 76 10 - 5.3-8.1 Violated in 18 structures by 0.97 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 93 + HE21 GLN 105 OK 86 89 98 100 2.0-5.2 1230/1.7=70, 2.1/1342=65, 3273/2.3=60, 3297=52...(9) HB3 LEU 96 - HE21 GLN 105 far 2 100 3 - 5.0-8.9 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 5.6-8.5 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 7.4-10.6 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 7.6-10.9 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.5-12.0 Violated in 7 structures by 0.15 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.5-2.9 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.3-9.1 HG2 PRO 109 - H GLY 106 far 0 93 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 3.9-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 5 assignments used, quality = 0.94: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 38 97 48 83 2.0-6.3 1.8/1229=39, 1221/1.7=25, 4106=18, 3.0/1229=16...(10) HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 7.3-10.9 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 9.9-14.7 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.75: HG3 GLN 101 + HE22 GLN 105 OK 64 97 85 78 2.1-6.0 4100=39, 1.8/1228=27, ~1221=21, 6.9/497=21...(6) HB2 GLN 101 + HE22 GLN 105 OK 32 99 45 72 2.4-7.7 5.9/497=27, 3.0/4100=25, 3.0/1228=21, ~1221=15...(8) QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.0-12.7 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 10.0-14.6 Violated in 8 structures by 0.13 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 93 + HE22 GLN 105 OK 86 89 98 100 1.9-5.4 1224/1.7=86, 2.1/1231=68, 3273/2.3=65, ~1342=55...(10) HB3 LEU 96 - HE22 GLN 105 far 10 100 10 - 4.6-9.1 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.7-8.9 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 7.6-10.9 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 7.9-11.2 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.2-12.4 Violated in 3 structures by 0.13 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 1.9-4.2 2.1/1230=83, 1342/1.7=78, ~1224=68, ~3297=56...(12) QD1 LEU 89 - HE22 GLN 105 far 5 93 5 - 5.2-8.8 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: QG GLN 107 + H GLN 107 OK 98 99 100 99 1.9-4.0 2.1/1233=76, 4.4=54, 4.5/491=36, 3588/528=25...(15) Violated in 20 structures by 0.33 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.73: QB GLN 107 + H GLN 107 OK 73 73 100 99 2.1-2.3 3.3=94, 2.1/1232=56, 4.0/491=33, 3616/529=15...(11) QG GLU 125 - H GLN 107 far 0 85 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 5.3-6.0 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.7-7.2 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.9-6.8 HG LEU 93 + H GLN 107 far 0 81 0 - 7.0-9.3 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.7-10.0 Violated in 20 structures by 1.67 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.66: QQG VAL 104 + H GLN 107 OK 66 68 100 96 3.6-4.2 2.3/528=63, 3.5/509=37, 5.6/490=29, 3600/6.2=25...(13) QD1 LEU 122 - H GLN 107 poor 4 60 35 20 4.3-5.4 452/528=11, 1240/6.6=5, 3609/2.6=5 QD2 LEU 118 - H GLN 107 far 2 89 3 - 4.7-6.0 QD1 ILE 100 - H GLN 107 far 0 87 0 - 6.6-7.3 QG2 ILE 100 - H GLN 107 far 0 100 0 - 9.3-9.8 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.9-11.9 Violated in 7 structures by 0.05 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.5-3.4 2.3=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 125 + HE21 GLN 107 far 0 68 0 - 5.7-13.5 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 9.2-11.3 Violated in 20 structures by 5.07 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 7 assignments used, quality = 0.74: HB2 ARG 103 + HE21 GLN 107 OK 50 83 83 73 2.3-6.9 3.0/507=36, 1243/1.7=29, 6.2/489=26, 5.2/1240=16 HB VAL 104 + HE21 GLN 107 OK 47 97 50 97 4.0-6.1 3.0/489=59, ~488=39, 1243/1.7=39, 1.9/1240=36...(12) HB2 PRO 109 - HE21 GLN 107 far 5 92 5 - 3.4-8.7 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 6.8-11.7 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.8-10.7 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.0-10.4 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 9.5-18.7 Violated in 3 structures by 0.01 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 2.0-4.9 ~1244=58, 3586/489=53, ~3936=52, ~3934=51...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.54: QQG VAL 104 + HE21 GLN 107 OK 35 68 53 98 2.2-5.1 2.3/489=53, ~488=37, ~3588=30, 1.9/1238=30...(15) QD2 LEU 118 + HE21 GLN 107 OK 29 89 33 99 1.9-6.5 3934/2.3=60, ~1244=45, 3933/3.8=44, ~3936=40...(14) QD1 LEU 122 - HE21 GLN 107 poor 20 60 100 33 1.9-3.9 3559/507=12, 452/489=11, 3543/1238=7, 456/1238=4 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 5.1-6.5 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 7.2-9.0 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.5-11.9 Violated in 8 structures by 0.39 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 125 + HE22 GLN 107 far 0 68 0 - 6.2-13.4 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 8.6-12.4 HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 8.7-18.7 Violated in 20 structures by 4.41 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-3.5 2.3=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 2 out of 7 assignments used, quality = 0.94: HB VAL 104 + HE22 GLN 107 OK 84 97 88 99 4.0-5.7 3.0/488=66, ~489=47, 4.4/512=44, 1238/1.7=42...(11) HB2 ARG 103 + HE22 GLN 107 OK 63 83 95 80 2.5-8.5 1238/1.7=44, 6.2/488=32, ~507=30, 7.6/512=20 HB2 PRO 109 - HE22 GLN 107 far 5 92 5 - 1.9-8.1 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 6.6-11.3 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 8.1-17.8 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.3-11.6 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.6-10.9 Violated in 1 structures by 0.03 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.61: QD1 LEU 118 + HE22 GLN 107 OK 61 63 100 98 2.0-4.3 3936/2.3=44, ~3934=42, 2.1/3914=37, 3935/3.8=33...(14) QD2 LEU 118 - HE22 GLN 107 poor 19 97 20 - 2.5-6.1 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 4.9-6.8 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.7-9.9 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.4-11.0 Violated in 4 structures by 0.08 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 2.6-4.7 4.5=100 QG GLN 105 - H ARG 108 poor 19 71 28 - 5.0-8.3 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.81: HG2 PRO 109 + H ARG 108 OK 81 83 100 98 4.1-5.1 2.3/501=91, 6.7=38, 1.8/1249=29, 473/5.9=19...(8) HB2 LEU 118 - H ARG 108 poor 12 100 23 55 4.8-7.7 3.1/1251=34, 3.1/1251=31 QB GLU 114 - H ARG 108 far 5 96 5 - 5.7-8.9 Violated in 9 structures by 0.09 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 0 93 0 - 5.5-7.7 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.8-10.0 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.6-11.7 HG LEU 122 + H ARG 108 far 0 93 0 - 8.7-10.5 Violated in 20 structures by 2.37 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.97: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 3.0-4.1 3.9=100 HG3 PRO 109 + H ARG 108 OK 42 63 73 92 4.5-5.2 2.3/501=72, 1.8/1247=48, 6.7=22, 1276/2.9=17...(7) Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 9.4-11.3 Violated in 20 structures by 6.55 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 118 + H ARG 108 OK 86 100 88 99 3.4-6.0 3933/4.0=73, 3934/4.5=63, 3939/501=63, 3914/7.3=19...(11) QD1 LEU 118 + H ARG 108 OK 80 81 100 99 2.6-4.6 3935/4.0=61, 3940/501=58, 3936/4.5=51, 3670/4.8=39...(14) QD1 LEU 93 - H ARG 108 far 7 73 10 - 5.6-8.6 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 100 3.9-5.3 1.8/1253=90, 3867/560=67, 3868/537=67, 3870/540=48...(9) QG GLN 105 - H GLY 110 far 0 76 0 - 6.1-8.8 HG2 GLU 85 - H GLY 110 far 0 95 0 - 9.3-11.4 Violated in 3 structures by 0.02 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.42: HG3 GLU 114 + H GLY 110 OK 42 60 73 98 4.2-6.5 1.8/1252=67, 4.9/540=38, 3863/537=37, 3866=35...(10) HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.3-8.3 HG3 GLU 85 - H GLY 110 far 0 87 0 - 9.0-11.2 Violated in 20 structures by 0.85 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.94: HG2 PRO 109 + H GLY 110 OK 91 99 100 92 1.7-3.9 3.8/560=54, 5.0=41, 1.8/1256=30, 1260/537=21...(13) QB GLU 114 + H GLY 110 OK 34 100 35 98 4.2-6.1 3857/537=56, 2.5/1253=47, 3856/560=47, 2.5/1252=39...(12) QB GLU 85 - H GLY 110 far 0 97 0 - 6.3-8.0 QB GLN 105 - H GLY 110 far 0 89 0 - 7.2-8.7 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.0-9.4 QG GLU 90 - H GLY 110 far 0 63 0 - 8.2-11.4 HB2 LEU 118 - H GLY 110 far 0 98 0 - 8.2-9.0 Violated in 1 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.4-3.3 4.0=100 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.9-9.7 HG LEU 118 - H GLY 110 far 0 81 0 - 7.2-7.9 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.8-9.0 HB3 GLU 81 - H GLY 110 far 0 68 0 - 8.4-12.4 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.89: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.8-3.7 5.0=86, 3.8/560=81, 1.8/1254=71, 1262/537=67...(13) HB2 ARG 108 + H GLY 110 OK 46 99 53 87 4.5-6.3 6.0/560=45, 3.0/561=33, 7.3=29, 6.5/1254=26...(7) Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + H GLY 110 OK 99 100 100 100 5.2-5.8 3879/1252=61, 3689/4.0=54, 3939/5.6=53, 3685/4.0=49...(12) QD1 LEU 118 + H GLY 110 OK 80 81 100 99 4.6-5.5 3924/3693=65, 3940/5.6=47, 3670/5.6=38, 3689/4.0=36...(13) QD1 LEU 93 + H GLY 110 OK 52 73 90 79 3.7-6.3 3275/5.6=40, 3270/5.0=36, 3299/540=34, 1265/537=10 QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.4-9.4 QD2 LEU 86 - H GLY 110 far 0 81 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 2.6-5.1 3194/537=71, 3713/2.9=69, 3715/2.9=67, 3737/559=47...(7) QD2 LEU 93 - H GLY 110 far 14 97 15 - 4.8-7.7 Violated in 1 structures by 0.01 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.3-3.5 2.5/3857=79, 3868=76, 1.8/3863=69, 3869/541=55...(10) HG2 GLU 81 - H SER 111 far 0 68 0 - 7.1-11.8 QG GLN 105 - H SER 111 far 0 98 0 - 7.5-10.1 HG2 GLU 85 - H SER 111 far 0 100 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 7 assignments used, quality = 0.85: QB GLU 114 + H SER 111 OK 76 100 78 98 2.7-4.4 3857=66, 2.5/1259=36, 3.4/563=33, 2.5/3863=31...(15) HG2 PRO 109 + H SER 111 OK 39 99 43 92 2.4-4.5 2.3/1261=43, 1.8/1262=32, 3.8/553=29, 1254/537=26...(14) QB GLU 85 - H SER 111 far 0 97 0 - 4.8-6.8 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.4-7.1 HB2 LEU 118 - H SER 111 far 0 98 0 - 8.4-9.2 QG GLU 90 - H SER 111 far 0 63 0 - 8.5-10.8 QB GLN 105 - H SER 111 far 0 89 0 - 9.0-10.6 Violated in 10 structures by 0.07 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.1-2.3 2.3/553=67, 2.3/1262=53, 4.0/537=53, 3700=47...(16) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.3-7.0 QB ARG 66 - H SER 111 far 0 71 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.7-4.5 2.3/1261=84, 3.8/553=62, 2.3/3702=62, 5.0/537=52...(15) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.0-8.6 QB LEU 84 - H SER 111 far 0 93 0 - 8.6-10.8 QD LYS 80 - H SER 111 far 0 63 0 - 9.4-14.7 HB2 LEU 62 - H SER 111 far 0 89 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 3.2-4.1 1284/566=74, 3686/1261=58, 5.0/3857=48, 1682/1262=40...(19) HG LEU 62 - H SER 111 far 0 63 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.75: QD1 LEU 89 + H SER 111 OK 75 81 95 98 3.2-4.7 3737/3.0=55, 3194=53, 2.1/3199=49, 3713/3.5=36...(8) QD2 LEU 93 - H SER 111 far 0 100 0 - 5.1-8.0 Violated in 8 structures by 0.09 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 3 out of 5 assignments used, quality = 0.98: QD2 LEU 118 + H SER 111 OK 90 100 90 100 5.0-5.6 3917/566=60, 3879/1259=58, 3685/1261=39, 3880/3857=38...(14) QD1 LEU 118 + H SER 111 OK 70 93 78 97 4.8-6.0 3924/553=52, 3922/566=27, 3685/1261=26, 3681/1262=22...(14) QD1 LEU 93 + H SER 111 OK 23 89 35 76 4.3-6.7 3299/566=43, 3270/1262=33, 3275/8.4=15, 1257/537=11...(6) QG1 VAL 88 - H SER 111 far 0 97 0 - 6.1-7.5 QD2 LEU 86 - H SER 111 far 0 63 0 - 8.7-11.7 Violated in 4 structures by 0.01 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 2.8-3.9 1.8/1267=79, 3.0/1269=70, 3.0/1268=69, 3818=68...(22) HG2 GLN 59 - H GLU 113 far 0 78 0 - 7.7-11.2 QB GLU 90 - H GLU 113 far 0 98 0 - 9.8-10.1 HB3 CYS 69 - H GLU 113 far 0 63 0 - 9.9-11.9 Violated in 8 structures by 0.03 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.90: HG3 GLU 113 + H GLU 113 OK 90 100 90 100 2.9-4.6 1.8/1266=68, 3820=67, 3.0/1269=65, 3.0/1268=63...(20) HG3 GLU 81 - H GLU 113 far 0 99 0 - 5.8-9.3 Violated in 5 structures by 0.15 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.65: HB2 GLU 113 + H GLU 113 OK 65 65 100 99 2.1-2.5 1.8/1269=71, 4.0=49, 3.0/1267=43, 3.0/1266=40...(20) Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.95: HB3 GLU 113 + H GLU 113 OK 95 96 100 99 2.4-3.6 1.8/1268=67, 3827=54, 3.0/1267=41, 3.0/1266=38...(20) HB3 PRO 112 - H GLU 113 far 7 100 8 - 3.5-4.3 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.3-6.3 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.9-11.0 HG LEU 118 - H GLU 113 far 0 63 0 - 8.0-8.5 QB ALA 61 - H GLU 113 far 0 95 0 - 8.3-10.1 Violated in 20 structures by 0.35 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.4-4.9 2.9/564=77, 3742/3.5=59, 3.6/544=57, 4.6/1271=48...(21) HG LEU 62 + H GLU 113 OK 35 100 35 100 3.6-6.9 2.1/1274=77, 2.1/1275=73, ~8213=56, ~3837=51...(15) HB3 LEU 93 - H GLU 113 far 0 71 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.6-5.0 1663=96, 1623/2.9=87, 1285/564=64, 8301/1274=63...(17) Violated in 16 structures by 0.16 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 7.0-7.8 QD2 LEU 86 + H GLU 113 far 0 95 0 - 8.0-10.3 QD1 ILE 100 + H GLU 113 far 0 100 0 - 10.0-10.6 Violated in 20 structures by 2.01 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 113 far 0 93 0 - 6.4-7.6 QD1 LEU 84 + H GLU 113 far 0 63 0 - 7.4-9.7 QD1 LEU 87 + H GLU 113 far 0 63 0 - 7.7-10.5 Violated in 20 structures by 1.48 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.6-4.9 3837/2.9=78, 2307=77, 2.1/1275=71, 3791/3.7=63...(22) Violated in 3 structures by 0.03 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 3.4-4.4 2316=94, 8213/2.9=83, 2.1/1274=80, 2265/3.7=77...(21) QD1 LEU 73 - H GLU 113 far 0 93 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.7-3.5 2.5/1277=71, 3869=68, 1.8/3864=52, 504/3.0=43...(16) HG2 GLU 81 - H GLU 114 far 0 100 0 - 7.2-10.5 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.8-10.1 HG2 GLU 85 - H GLU 114 far 0 78 0 - 8.1-10.5 QG GLN 107 - H GLU 114 far 0 68 0 - 8.4-9.8 Violated in 6 structures by 0.05 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 7 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.1-2.9 3.4=64, 2.5/1276=44, 1282/534=34, 2.5/3864=32...(17) HG2 PRO 109 - H GLU 114 far 0 99 0 - 4.8-6.8 HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.1-5.9 QB GLU 85 - H GLU 114 far 0 71 0 - 5.6-7.5 QB GLN 59 - H GLU 114 far 0 96 0 - 7.1-9.5 HB2 LEU 118 - H GLU 114 far 0 76 0 - 7.9-9.1 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.9-9.9 Violated in 5 structures by 0.01 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.86: QD2 LEU 118 + H GLU 114 OK 86 89 98 100 4.8-5.4 3882/3.0=72, 3879/3869=65, 3917/534=65, 3880/3.4=41...(10) QG1 VAL 88 - H GLU 114 far 0 98 0 - 5.9-6.5 QQG VAL 104 - H GLU 114 far 0 68 0 - 6.3-7.0 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.3-10.1 QD1 ILE 100 - H GLU 114 far 0 87 0 - 9.5-10.1 QD2 LEU 86 - H GLU 114 far 0 99 0 - 9.5-12.0 Violated in 20 structures by 0.45 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.75: QD2 LEU 89 + H GLU 114 OK 75 76 100 99 4.6-5.0 1287/534=81, 3744/3803=48, 1680/5.7=46, 3199/563=41...(9) QD1 LEU 65 - H GLU 114 far 0 99 0 - 8.0-8.9 QD1 LEU 84 - H GLU 114 far 0 81 0 - 9.2-11.7 QD1 LEU 87 - H GLU 114 far 0 81 0 - 9.6-12.4 Violated in 20 structures by 0.14 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 7 assignments used, quality = 0.98: HB3 GLU 113 + H GLU 114 OK 97 100 100 97 2.9-3.7 4.2=51, 1269/535=50, 3.0/3817=35, 1.8/3828=35...(14) HB3 PRO 109 + H GLU 114 OK 33 65 65 79 3.7-4.6 1283/534=44, ~3856=18, 3700/563=16, 3686/5.7=12...(9) HB3 GLU 81 - H GLU 114 far 0 68 0 - 5.0-8.6 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.4-6.1 HG LEU 118 - H GLU 114 far 0 81 0 - 6.2-6.8 HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.4-11.3 QB ALA 61 - H GLU 114 far 0 83 0 - 9.3-10.8 Violated in 4 structures by 0.02 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.0-4.5 3870=83, 2.5/3859=76, 1276/534=72, 1.8/3865=71...(19) HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.6-8.5 QG GLN 105 - H ALA 115 far 0 100 0 - 8.3-10.4 HG2 GLU 81 - H ALA 115 far 0 96 0 - 9.4-12.6 HG2 GLU 85 - H ALA 115 far 0 92 0 - 9.6-11.5 Violated in 6 structures by 0.07 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 7 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.5-3.5 3859=65, 1277/534=53, 2.5/1281=38, 2.5/3865=35...(20) HG2 PRO 109 + H ALA 115 OK 22 100 23 99 3.4-4.7 2.3/1283=52, 2.3/3704=40, 1685/2.9=26, 3.8/573=25...(21) HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.3-5.9 HB2 LEU 118 - H ALA 115 far 0 90 0 - 6.4-7.2 QB GLU 85 - H ALA 115 far 0 87 0 - 6.6-8.2 QB GLN 59 - H ALA 115 far 0 100 0 - 7.1-9.6 QB GLN 105 - H ALA 115 far 0 97 0 - 9.4-11.0 Violated in 4 structures by 0.03 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.3-3.2 1.8/3704=55, 2.3/573=44, 3701=43, 3686/2.9=43...(23) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.0-5.7 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.5-5.9 QB ALA 61 - H ALA 115 far 0 99 0 - 8.6-10.1 HG LEU 96 - H ALA 115 far 0 71 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H ALA 115 OK 90 90 100 99 2.1-2.2 2.9=90, 3.6/565=32, 1680/1287=30, 3686/1283=23...(22) HG LEU 62 - H ALA 115 far 0 63 0 - 4.9-7.8 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 100 4.1-4.3 2.9/565=68, 3842/567=47, 4.6/1284=44, 8301/8310=42...(21) Violated in 20 structures by 0.40 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.3-4.1 3917=98, 3937/3.0=65, 2.1/3913=61, 1681/2.9=48...(25) QD1 LEU 118 + H ALA 115 OK 81 81 100 100 3.5-4.4 2.1/3917=71, 2.1/3913=61, 3942/3.0=60, 3922=39...(25) QD1 LEU 93 - H ALA 115 far 4 73 5 - 5.0-7.2 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.2-6.7 HB3 LEU 96 - H ALA 115 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.73: QD2 LEU 89 + H ALA 115 OK 73 76 100 96 3.7-4.3 1680/2.9=72, 979/565=42, 1279/534=42, 3744/3804=41...(8) QD1 LEU 65 - H ALA 115 far 0 99 0 - 7.7-8.4 Violated in 19 structures by 0.33 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 115 OK 100 100 100 100 3.7-5.2 8310=99, 8301/1285=76, 978/565=68, 3837/567=65...(17) Violated in 3 structures by 0.03 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.66: HB2 ASP 120 + H ALA 117 OK 66 73 90 100 4.5-5.7 3900/3.0=62, ~1485=58, ~3899=57, 1490/1695=55...(11) QB TYR 52 - H ALA 117 far 0 100 0 - 9.8-10.9 Violated in 19 structures by 0.45 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 58 + H ALA 117 poor 20 100 20 - 4.9-6.5 HG2 GLU 114 + H ALA 117 far 10 99 10 - 5.6-7.2 HG2 GLU 60 + H ALA 117 far 0 99 0 - 9.5-13.6 Violated in 20 structures by 0.60 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.20: HG3 GLU 114 + H ALA 117 OK 20 60 35 97 4.5-6.6 2.5/1292=75, 4.0/577=60, 6.2/1295=32, 8.2/533=15...(10) HG2 PRO 58 - H ALA 117 poor 17 83 20 - 5.2-6.1 HB VAL 119 - H ALA 117 far 11 60 18 - 4.8-7.2 HG3 GLU 113 - H ALA 117 far 0 89 0 - 6.6-8.6 Violated in 20 structures by 1.33 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.73: QB GLU 114 + H ALA 117 OK 73 96 78 99 4.4-5.1 2.5/577=73, 2.5/1291=59, 3860/533=40, 5.0/1295=39...(11) QB GLN 59 - H ALA 117 far 7 90 8 - 4.5-7.5 HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.2-5.7 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.1-8.2 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.8-8.6 Violated in 20 structures by 0.73 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.98: HG LEU 118 + H ALA 117 OK 98 99 100 99 3.3-3.6 3912/574=79, 974/533=45, 2.1/1297=42, 2.1/1297=27...(14) HB3 GLU 113 - H ALA 117 far 0 98 0 - 6.0-6.7 HG LEU 122 - H ALA 117 far 0 99 0 - 7.6-8.8 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.7-9.2 HB2 LEU 93 - H ALA 117 far 0 100 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 100 2.9-3.0 1659=90, 2.9/533=49, 1624/3.0=36, 4.5/1695=31...(17) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + H ALA 117 OK 99 100 100 99 4.4-4.6 1691/533=59, 4.6/1294=41, 1688/130=37, 4.9/577=33...(15) HG LEU 62 - H ALA 117 far 0 99 0 - 5.4-8.2 Violated in 20 structures by 0.75 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.1 1695=100, 1694/574=44, 1693/533=26, 4.5/1294=19...(12) QB ALA 63 - H ALA 117 far 0 71 0 - 7.8-10.1 QG ARG 108 - H ALA 117 far 0 100 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + H ALA 117 OK 97 97 100 100 3.2-3.7 3916/574=82, 2.1/1293=76, 1681/1295=49, 5.8/1695=40...(15) QD1 LEU 118 + H ALA 117 OK 62 63 100 99 4.1-4.9 2.1/1293=76, 4.8/574=61, 5.8/1695=40, 6.2/1298=29...(15) QD1 ILE 100 - H ALA 117 far 0 73 0 - 7.1-7.7 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.1-9.0 QG2 ILE 100 - H ALA 117 far 0 100 0 - 9.3-10.4 HB3 LEU 96 - H ALA 117 far 0 90 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.63: QG1 VAL 119 + H ALA 117 OK 63 65 100 97 4.6-5.3 8239/574=51, 163/130=41, 3883/3.6=32, 6.7/1289=27...(12) QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.8-11.1 Violated in 20 structures by 0.27 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 117 OK 100 100 100 100 4.2-5.1 1619/1294=95, 978/533=75, 2303=60, 3885/3.6=50...(8) Violated in 2 structures by 0.00 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 3 out of 12 assignments used, quality = 0.97: QB ARG 123 + H ARG 123 OK 94 96 100 98 2.1-3.0 3.4=63, 2.5/3565=33, 2.5/3563=31, 4.0/609=26...(18) HG LEU 122 + H ARG 123 OK 39 65 68 88 1.9-4.5 3.7/3985=29, 3.0/1884=24, 3.0/1881=23, 3988/593=20...(14) HG LEU 118 + H LEU 118 OK 21 24 100 85 1.7-1.8 888/3.0=21, ~887=19, 2.1/3916=19, ~530=18...(13) HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.5-5.4 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.7-7.6 HG LEU 122 - H LEU 118 far 0 24 0 - 5.6-6.6 HB VAL 104 - H LEU 118 far 0 46 0 - 5.7-7.3 HB VAL 104 - H ARG 123 far 0 100 0 - 6.3-8.1 HG LEU 118 - H ARG 123 far 0 65 0 - 7.5-8.7 QB ARG 123 - H LEU 118 far 0 41 0 - 8.1-9.5 HB3 PRO 126 - H ARG 123 far 0 83 0 - 8.5-13.2 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 9 assignments used, quality = 0.99: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 2.0-3.6 3565=50, 4034/3.0=46, 1.8/3563=44, 2.5/1300=39...(16) HB2 LEU 122 + H ARG 123 OK 47 73 68 96 2.1-4.3 3.0/3985=43, 4.0/593=35, 4.6=34, 1.8/1881=33...(18) HB ILE 100 - H ARG 123 poor 18 98 35 53 3.0-5.4 1231/3.0=17, 2.1/1302=13, ~3484=13, ~4039=11...(8) HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.6-6.5 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.3-8.2 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.2-7.3 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.0-10.3 HB ILE 100 - H LEU 118 far 0 43 0 - 8.3-9.0 HG2 ARG 103 - H LEU 118 far 0 43 0 - 9.0-11.6 Violated in 3 structures by 0.01 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 3 out of 10 assignments used, quality = 0.96: QD1 LEU 122 + H ARG 123 OK 71 99 73 99 3.6-4.9 3995/593=54, 933/3.6=50, 4014/4.6=43, 4013/4.6=40...(22) QD2 LEU 122 + H ARG 123 OK 68 98 70 99 2.0-4.8 564/3.6=58, 3991/593=47, 3079/609=47, 3.1/1884=40...(17) QG2 ILE 100 + H ARG 123 OK 53 76 83 84 2.7-4.9 4039/3.4=32, 1675/593=24, 1676/4.6=23, ~3484=20...(11) QQG VAL 104 - H LEU 118 poor 15 46 60 53 3.8-5.2 3593/4.0=45, 3595/4.0=7, 1681/1689=6, 3946/6.3=2 QD1 ILE 100 - H ARG 123 far 10 100 10 - 4.4-6.1 QD1 LEU 122 - H LEU 118 far 1 44 3 - 4.5-5.2 QQG VAL 104 - H ARG 123 far 0 100 0 - 6.0-7.3 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.2-7.2 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.3-6.8 QG2 ILE 100 - H LEU 118 far 0 29 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.8-3.3 4.0=62, 3.0/3912=48, 3.1/3916=48, 3.1/3921=46...(16) QB GLU 114 - H LEU 118 far 0 100 0 - 4.7-5.7 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.5-8.3 HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.1-8.2 QB GLN 59 - H LEU 118 far 0 98 0 - 6.3-9.4 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.5-8.6 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.6-10.4 QB GLN 105 - H LEU 118 far 0 73 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.4-2.9 1694=97, 1695/574=68, 5.8/1303=16, 5.8/3916=15...(13) HB2 LEU 96 - H ARG 123 far 0 24 0 - 7.1-11.3 QB ALA 117 - H ARG 123 far 0 46 0 - 7.6-8.6 QG ARG 108 - H LEU 118 far 0 97 0 - 7.8-10.8 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.8-2.4 3916=85, 887/3.0=63, 2.1/3921=57, 2.1/3912=57...(17) QD1 LEU 118 + H LEU 118 OK 81 81 100 100 2.9-3.5 2.1/3916=61, 3921=61, 2.1/3912=57, 3.1/1303=49...(19) QG2 ILE 100 - H ARG 123 poor 18 42 58 77 2.7-4.9 1676/4.6=24, 1675/593=24, 4039/3.4=21, ~3484=16...(10) QD2 LEU 118 - H ARG 123 far 0 46 0 - 5.9-8.7 HB3 LEU 96 - H ARG 123 far 0 43 0 - 6.1-11.4 QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.8-8.2 QD1 LEU 93 - H LEU 118 far 0 73 0 - 7.0-9.4 QG2 ILE 100 - H LEU 118 far 0 97 0 - 8.5-9.3 HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.2-10.9 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.3-12.4 QG1 VAL 88 - H LEU 118 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 92 + H VAL 119 far 0 57 0 - 9.0-9.9 HB2 PHE 92 + H VAL 119 far 0 81 0 - 9.2-9.9 Violated in 20 structures by 3.09 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 8.5-9.7 Violated in 20 structures by 4.76 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.33: QG GLN 107 + H VAL 119 OK 33 92 53 69 4.6-6.3 3936/5.0=40, 3934/5.0=40, 2.3/627=14 HG3 GLN 59 - H VAL 119 far 0 100 0 - 6.4-8.6 Violated in 20 structures by 0.95 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.89: HB VAL 119 + H VAL 119 OK 89 90 100 99 2.3-3.6 3967=74, 2.1/1312=67, 2.1/3979=52, 3968/599=33...(14) HG2 PRO 58 - H VAL 119 far 7 99 8 - 3.9-4.9 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.0-9.7 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.7-9.8 QG GLU 54 - H VAL 119 far 0 97 0 - 9.0-10.3 Violated in 18 structures by 0.38 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.69: HB2 LEU 118 + H VAL 119 OK 69 71 100 98 2.6-4.2 1.8/1311=68, 4.0/531=44, 4.6=41, 3.1/1313=26...(12) Violated in 17 structures by 0.54 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 98 2.7-4.0 1.8/1310=75, 4.0/531=47, 4.6=45, 3.1/1313=28...(11) Violated in 3 structures by 0.07 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.8-2.6 3969=98, 2.1/1309=58, 2.1/3979=47, 3958/3.0=46...(18) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 97 99 100 98 2.4-3.7 3.1/1310=47, 3.1/1311=45, 3921/531=45, 886/3.6=38...(15) QD2 LEU 118 + H VAL 119 OK 96 97 100 98 2.2-4.0 887/3.6=48, 3.1/1310=47, 3916/531=47, 3.1/1311=45...(13) QD1 LEU 93 - H VAL 119 far 0 97 0 - 6.2-8.4 QG2 ILE 100 - H VAL 119 far 0 71 0 - 6.3-7.4 HB3 LEU 96 - H VAL 119 far 0 100 0 - 6.9-8.7 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.4-10.2 Violated in 6 structures by 0.02 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.5-5.2 3319/1312=82, 1754/3979=76, 2.1/1315=69, 3947/3.0=62...(9) Violated in 13 structures by 0.15 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.86: QD2 LEU 96 + H VAL 119 OK 86 99 88 100 4.5-6.7 3949/1312=91, 3351=87, 2.1/1314=83, 1753/3979=81...(8) Violated in 8 structures by 0.30 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.92: HG2 PRO 58 + H GLY 121 OK 92 99 98 95 4.7-5.3 1489/1495=56, 1486/1493=52, 1566=49, 805/597=35...(6) HB VAL 119 - H GLY 121 poor 20 100 20 - 4.9-5.7 QG GLU 54 - H GLY 121 far 0 100 0 - 8.1-10.8 HG3 GLU 114 - H GLY 121 far 0 100 0 - 9.1-12.8 HG2 PRO 97 - H GLY 121 far 0 90 0 - 9.6-10.6 Violated in 20 structures by 0.56 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.5-4.1 1324/592=81, 2.1/1322=75, 4003/2.5=66, 3.0/1319=62...(13) HG LEU 118 - H GLY 121 far 0 100 0 - 5.5-6.1 HB3 GLU 125 - H GLY 121 far 0 100 0 - 5.5-11.4 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 100 4.4-4.8 1326/592=83, 3.1/1322=63, 3.0/1318=63, 1882/621=39...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 9.6-11.6 Violated in 20 structures by 0.26 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 117 + H GLY 121 OK 96 100 98 98 4.5-5.6 1487/1493=62, 1490/1495=61, 4.5/619=60, 5.8/3907=32...(8) HB2 LEU 96 - H GLY 121 far 0 65 0 - 9.6-11.9 Violated in 10 structures by 0.13 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 119 + H GLY 121 OK 83 83 100 100 5.1-5.4 4.1/597=80, 3.2/621=74, 6.3=52, 6.0/619=47...(13) Violated in 19 structures by 0.21 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.78: QD1 LEU 122 + H GLY 121 OK 78 78 100 99 4.2-4.8 2.1/1318=69, 3.1/1319=57, 3995/592=54, ~4003=40...(12) QD2 LEU 122 - H GLY 121 poor 15 76 20 - 4.1-5.5 QD2 LEU 118 - H GLY 121 far 2 73 3 - 4.9-6.1 QD1 ILE 100 - H GLY 121 far 0 97 0 - 5.9-6.7 QQG VAL 104 - H GLY 121 far 0 85 0 - 5.9-7.1 QG2 ILE 100 - H GLY 121 far 0 98 0 - 6.3-7.4 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.2-12.0 Violated in 20 structures by 0.34 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 4.7-5.0 1493/592=76, 3.0/614=73, 1494/594=64, 1488/3978=42...(7) Violated in 16 structures by 0.07 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 122 + H LEU 122 OK 99 99 100 99 1.9-2.8 2.1/3995=46, 3.0/1326=45, 3988=42, 3.0/1327=41...(17) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.8-9.4 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.3-7.9 HG LEU 118 - H LEU 122 far 0 99 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.3-2.9 1.8/1327=58, 3.0/1324=46, 3986=44, 4014/3995=41...(17) HG LEU 96 - H LEU 122 far 0 98 0 - 8.1-10.9 Violated in 1 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.7 1.8/1326=78, 3.0/1324=56, 4.0=51, 4013/3995=45...(18) HG12 ILE 100 - H LEU 122 far 0 100 0 - 6.1-8.3 Violated in 20 structures by 0.47 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.7-5.2 3958/616=80, 2.1/3978=69, 807/594=57, 5.6/614=40...(8) Violated in 20 structures by 0.39 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.2-3.7 3995=74, 2.1/1324=68, 4014/1326=58, 4013/1327=46...(19) QD2 LEU 122 + H LEU 122 OK 86 98 88 100 2.9-4.1 2.1/1324=68, 2.1/3995=55, 564/2.9=53, 3.1/1326=50...(18) QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.4-5.9 QG2 ILE 100 - H LEU 122 far 0 76 0 - 4.4-5.9 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.5-6.7 Violated in 14 structures by 0.04 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ARG 124 far 0 87 0 - 8.3-13.1 Violated in 20 structures by 7.81 A. Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H GLU 125 far 0 71 0 - 9.1-15.5 Violated in 20 structures by 9.17 A. Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.95: QG GLU 125 + H GLU 125 OK 95 96 100 99 2.7-4.3 4.4=87, 2.5/1334=83, 4.5/606=38, 6.2/605=30...(7) QG GLU 99 - H GLU 125 poor 16 78 20 - 4.1-9.1 HB2 PRO 126 - H GLU 125 far 2 100 3 - 4.6-7.6 QB GLN 107 - H GLU 125 far 0 89 0 - 9.8-14.4 Violated in 7 structures by 0.03 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.9-4.1 3.9=100 QG PRO 126 + H GLU 125 OK 48 100 50 96 4.3-6.2 2.2/606=52, ~4082=40, ~4083=40, 6.0/1334=27...(10) QB GLU 99 - H GLU 125 far 11 87 13 - 3.0-9.4 HB3 PRO 97 - H GLU 125 far 0 60 0 - 7.0-13.8 HG3 GLN 101 - H GLU 125 far 0 97 0 - 9.8-17.2 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.92: HB3 GLU 125 + H GLU 125 OK 92 99 100 94 2.1-3.4 3.9=64, 2.5/1332=43, 1337/589=36, 4.8/606=22...(7) HG LEU 122 - H GLU 125 far 0 99 0 - 5.4-10.4 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.3-11.1 Violated in 2 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.4-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.4-4.4 4.3=90, 3.0/605=79, 4.0/589=53, 4052/5.3=32...(8) HB2 LEU 122 - H GLU 125 far 6 73 8 - 4.8-9.3 HG2 ARG 103 - H GLU 125 far 0 98 0 - 5.2-9.7 HG2 ARG 123 - H GLU 125 far 0 100 0 - 5.3-9.0 HB ILE 100 - H GLU 125 far 0 98 0 - 6.1-9.8 Violated in 8 structures by 0.02 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.75: HB3 GLU 125 + H ARG 124 OK 75 99 100 76 3.4-4.1 1334/589=51, 6.3/1339=20, 6.6/1338=19, 6.6=19 HG LEU 122 - H ARG 124 far 5 99 5 - 4.4-7.0 HB3 ARG 103 - H ARG 124 far 0 97 0 - 5.5-9.5 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.0-13.5 Violated in 15 structures by 0.11 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.94: HB3 ARG 124 + H ARG 124 OK 94 96 100 98 2.6-3.7 4.0=68, 2.5/1339=53, 4.3/589=34, 4052/5.0=31...(11) HB ILE 100 - H ARG 124 far 12 100 13 - 3.6-7.1 HG2 ARG 123 - H ARG 124 far 5 97 5 - 4.2-5.6 HG2 ARG 103 - H ARG 124 far 0 78 0 - 4.7-9.3 Violated in 7 structures by 0.02 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 100 2.1-4.1 4.2=81, 2.5/1338=73, 573/3.0=57, 4.3/589=43...(12) Violated in 2 structures by 0.02 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 2.1-5.4 3079=95, 3992/591=64, 564/6.9=39, 3991/7.1=34...(12) QG2 ILE 100 + H ARG 124 OK 69 76 100 91 1.9-5.6 1676=48, 4039/4.0=47, 1675/7.1=23, 1302/609=21...(8) QD1 LEU 122 + H ARG 124 OK 62 99 63 100 4.8-6.5 2.1/3079=99, 5.1/609=61, 933/6.9=37, 3995/7.1=35...(10) QD1 ILE 100 - H ARG 124 far 12 100 13 - 5.3-7.8 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 73 + H TRP 72 OK 92 95 98 100 4.7-5.8 1789/315=74, 3.1/234=57, 5.0/291=51, 227/5.4=47...(19) Violated in 19 structures by 0.52 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 2.0-5.1 2.1/1224=83, 1231/1.7=66, ~1230=57, ~3273=51...(9) QD1 LEU 89 - HE21 GLN 105 far 2 100 3 - 5.5-9.3 Violated in 6 structures by 0.10 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.92: HB2 LEU 45 + H ARG 44 OK 75 83 93 97 4.3-5.5 685/124=63, 665/127=48, 1583/720=25, 6.9/710=24...(13) HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.7-4.6 4.6=80, 3.0/721=75, ~2085=29, 1.8/2097=26...(12) HB3 GLU 41 - H ARG 44 far 14 83 18 - 4.9-5.9 HG3 ARG 123 - H GLU 54 far 0 55 0 - 5.3-8.4 QB ARG 48 - H ARG 44 far 0 99 0 - 5.7-7.5 QB LEU 84 - H ARG 44 far 0 83 0 - 9.0-11.2 QE MET 83 - H ARG 44 far 0 100 0 - 9.4-11.0 HB2 LEU 62 - H GLU 54 far 0 55 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 7 assignments used, quality = 0.81: QG GLU 54 + H GLU 54 OK 81 82 100 98 1.8-4.0 101/3.0=73, 4.4=70, 809/4.6=35, 6.2/721=25...(11) HG2 PRO 97 - H GLU 54 far 0 63 0 - 5.4-8.1 HG2 PRO 40 - H ARG 44 far 0 100 0 - 5.9-7.2 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.7-11.1 HB VAL 119 - H GLU 54 far 0 81 0 - 8.2-10.0 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.3-8.9 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.5-13.9 Violated in 6 structures by 0.01 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.70: QE PHE 47 + HE ARG 48 OK 70 71 100 99 2.2-4.5 2.2/1346=71, 1982/2.5=68, 1988/2.9=50, ~1981=48...(7) HH2 TRP 72 - HE ARG 48 far 15 100 15 - 3.8-8.8 HZ2 TRP 72 - HE ARG 48 far 3 60 5 - 4.5-10.5 H GLU 67 - HE ARG 48 far 0 99 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.77: HZ PHE 47 + HE ARG 48 OK 77 83 100 93 3.5-5.1 2.2/1345=78, ~1982=48, ~1988=38 H LEU 86 - HE ARG 48 far 0 97 0 - 7.3-10.1 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.9-12.4 Violated in 10 structures by 0.06 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.4 2.9=100 QB ALA 95 - HE ARG 48 far 0 90 0 - 5.4-9.2 HG LEU 45 - HE ARG 48 far 0 95 0 - 6.2-10.4 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.3-10.0 QG ARG 46 - HE ARG 48 far 0 85 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.4-4.0 4.2=100 HG LEU 86 - HE ARG 48 far 3 63 5 - 4.7-10.9 HB2 LEU 86 - HE ARG 48 far 2 95 3 - 5.5-10.1 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 6.9-9.9 QB LEU 84 - HE ARG 48 far 0 78 0 - 7.7-9.8 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 7.8-12.6 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-4.5 1173/2.5=96, 5.8=76, ~747=55, ~744=55...(7) Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 5.5-9.2 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.83: * QG PRO 38 + HA PRO 38 OK 83 100 100 83 3.5-3.5 3.5=70, 2529/3.6=22, 1522/4.8=22, 803/5.3=7 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 4.9-10.4 Violated in 20 structures by 0.39 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 4.7-10.8 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 61 65 100 93 2.2-5.1 3.9/51=76, 2633/1631=47, ~227=15, 695/740=12...(7) HA ARG 44 - HA PRO 40 far 0 100 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.7-9.0 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 8.7-14.0 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 6.2-10.9 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.5-9.3 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 5.0-9.4 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 5.1-9.8 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.5-2.6 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.5-9.4 HG LEU 87 - HA GLU 41 far 0 95 0 - 6.6-10.9 QE MET 83 - HA GLU 41 far 0 78 0 - 8.8-11.0 HG LEU 86 - HA GLU 41 far 0 97 0 - 8.9-14.3 HG LEU 84 - HA GLU 41 far 0 76 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.2-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 7.3-10.4 Violated in 6 structures by 0.02 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 8.0-11.0 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 8.3-13.2 QE MET 83 - HB2 GLU 41 far 0 78 0 - 9.4-12.2 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.75: * HG2 GLU 41 + HB2 GLU 41 OK 75 100 100 75 2.5-2.7 3.0=64, 734/736=30 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 8.2-12.6 Violated in 8 structures by 0.04 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.5-2.6 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.1-9.5 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QG PRO 38 - HB3 GLU 41 far 2 99 3 - 3.8-8.9 HB3 PRO 38 - HB3 GLU 41 far 2 63 3 - 3.9-9.7 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 4.2-5.2 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.8-10.5 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 2 out of 8 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 31 94 43 78 2.0-5.8 2.1/1948=52, 3.0/1583=37, 1949/680=14, ~1951=11 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.3-8.0 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.9-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.2-10.7 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.8-10.0 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 8 83 10 - 3.1-6.1 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 4.6-6.9 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.5-2.7 3.0=90, 884/883=38, 145/3.0=21, ~147=17...(9) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 5.4-6.7 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.4-7.3 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.5-8.0 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.3-6.7 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 6.1-8.7 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 2 65 3 - 3.5-5.6 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 5 100 5 - 4.0-6.8 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.3-7.6 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 5.7-7.4 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 7.2-9.4 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.2-7.9 HG LEU 118 - HA GLN 59 far 0 53 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-3.2 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 4.5-7.1 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: * QD ARG 46 + HA ARG 46 OK 99 100 100 99 3.1-4.3 4.4=90, 661/2.9=69, ~664=47, ~1961=40...(6) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.8-6.4 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.1-8.4 Violated in 1 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 poor 16 29 58 - 2.3-4.6 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 4.7-15.9 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.1-6.4 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 7.1-9.4 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.3-8.3 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.5-9.7 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.1-7.4 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.1-2.6 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.4-5.4 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.4-7.7 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.0-9.8 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 PHE 50 + HA PHE 47 OK 89 93 100 95 2.6-4.4 2013/2486=67, 2014/2379=61, 2026/6.8=32, 297/101=31...(6) QD ARG 46 + HA PHE 47 OK 23 85 28 98 2.5-6.5 ~677=66, 661/658=53, 6.7=51, 1170/5.3=44...(8) Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 8.6-11.4 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.5-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.5-10.8 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 50 - HB3 PHE 47 far 16 93 18 - 4.3-6.3 QD ARG 46 - HB3 PHE 47 far 6 85 8 - 3.1-6.7 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.4-8.8 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 6.0-8.4 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 QD ARG 103 - HA GLU 99 poor 15 74 20 - 4.0-6.7 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 5.1-7.8 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.2-10.0 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 7.5-10.9 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 poor 11 93 23 54 3.6-6.2 2359/2370=16, 2484/2009=14, ~297=13, 4.4/312=12...(6) QD ARG 46 - HB3 PHE 50 far 0 100 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.1-9.0 QB TYR 52 - HA GLN 64 far 0 71 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 6.4-7.5 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.9-10.5 HA GLN 64 - QB TYR 52 far 0 85 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.4-8.9 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.4-8.4 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.0-10.4 HB VAL 104 - HA ALA 117 far 0 96 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.4 3.3=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.1-6.4 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.3-8.3 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.2-3.4 3.3=89, 3.0/2093=48, 718/4.8=26, 67/2089=20...(15) HA THR 56 - QG GLU 53 far 0 83 0 - 4.2-5.9 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.6-7.6 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.2-9.3 Violated in 1 structures by 0.01 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.0-10.6 QB ARG 123 - QG GLU 53 far 0 100 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 6.2-8.6 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.7-8.8 QB GLU 99 - HA GLU 54 far 0 63 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.98: * QG GLU 54 + HA GLU 54 OK 98 100 100 98 2.5-2.6 3.4=80, 1344/3.0=38, 809/3.6=33, 2190/2183=31...(13) HG2 PRO 97 - HA GLU 54 far 0 83 0 - 5.8-8.4 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.9-6.7 HB VAL 119 - HA GLU 54 far 0 99 0 - 6.6-8.2 Violated in 2 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 4.3-6.1 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 5.2-6.8 QA GLY 128 - QB GLU 54 far 0 99 0 - 7.3-17.3 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 7.3-9.1 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 7.4-14.5 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 4.1-6.7 HB VAL 119 - QB GLU 54 far 0 99 0 - 6.2-8.4 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.7-4.0 HA THR 56 - QB ALA 55 far 0 68 0 - 3.9-4.0 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.96: * HB THR 56 + HA THR 56 OK 96 100 100 96 2.3-2.6 112=80, 2.1/704=42, 2119/3.0=21, 2118/3.6=16...(13) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 7.2-8.8 Violated in 6 structures by 0.03 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 704=100, 2.1/110=78, 1773/3.0=39, 827/3.6=30...(17) Violated in 20 structures by 0.14 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.3-2.6 110=100, 704/2.1=49, 3.0/2119=26, 3.6/2118=19...(13) HA GLU 53 - HB THR 56 far 0 83 0 - 4.7-7.4 HA ALA 55 - HB THR 56 far 0 68 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 60 - HA PRO 58 far 12 95 13 - 4.4-7.7 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 7.7-9.8 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 7.8-8.9 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 9.8-13.0 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 6.9-9.2 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 7.0-10.1 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 8.7-10.8 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB2 PRO 58 OK 85 98 88 99 2.6-5.0 2.1/2131=52, 2.1/2133=40, ~2140=36, ~2139=32...(16) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 5.6-7.6 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 6.9-9.4 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 5.9-9.7 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 8.4-12.5 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.2-12.7 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 26 98 28 97 2.4-5.3 2.1/2140=40, 2.1/2139=33, ~2131=26, 122/1.8=26...(15) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.6-7.8 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 7.1-10.1 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 8 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.6-6.5 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 6.9-8.6 QB GLU 114 - HA GLN 59 far 0 100 0 - 8.2-9.6 QB GLU 67 - HA GLN 59 far 0 96 0 - 9.0-10.9 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.1-14.1 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.4-12.7 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.3-9.9 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 8.7-11.9 Violated in 12 structures by 0.09 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HA ALA 115 - QB GLN 59 far 0 85 0 - 7.8-10.2 HA PRO 112 - QB GLN 59 far 0 73 0 - 8.0-10.0 QA GLY 121 - QB GLN 59 far 0 81 0 - 8.5-9.8 HA LEU 89 - QB GLN 59 far 0 83 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 11 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.7-3.0 3.0=88, 2250/3.0=40, 138/2227=40, 3.0/2226=36...(18) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.5 2.5=100 QB GLN 59 - HA GLU 60 far 7 90 8 - 3.7-3.9 QB GLN 71 - HA GLU 67 far 0 79 0 - 5.8-7.3 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.0-7.3 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.2-9.3 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.6-7.7 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.0-8.9 HG3 MET 83 - HA GLU 67 far 0 61 0 - 8.5-13.2 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 9.7-11.0 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.6 2227=100, 1.8/2226=72, 138/3.0=67, 2245/3.0=46...(16) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.5-8.5 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 9.9-13.8 Violated in 2 structures by 0.01 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.7-3.0 3.0=96, 3.0/2250=43, 2227/138=43, 2226/3.0=37...(17) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.5 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 4.5-6.5 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.0-7.3 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.6-7.7 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.0-8.9 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.3-8.3 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 1 out of 5 assignments used, quality = 0.97: * HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.6-3.0 3.0=76, 2227/3.0=34, 298/1.8=28, 2245/2250=25...(17) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.8-8.7 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.8-8.4 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.6-10.6 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 10.0-14.1 Violated in 18 structures by 0.15 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.6-5.7 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.3-8.8 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.4-8.7 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.3-11.9 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 9.1-11.5 HB3 PRO 112 - HA ARG 108 far 0 63 0 - 9.6-12.2 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 0 68 0 - 4.6-6.6 HA ARG 123 - QB ALA 61 far 0 97 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-2.9 2.9=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.7-8.7 HG LEU 89 - HA LEU 62 far 0 81 0 - 7.6-10.6 QD LYS 80 - HA LEU 62 far 0 97 0 - 7.7-12.9 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-3.9 2.1/147=63, 884/3.0=57, 4.3=50, 2.1/778=32...(18) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 2.9=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 6.3-7.6 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.1-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.8-2.8 3.9=69, 888/3.0=50, 2.1/145=38, 2361/2368=37...(26) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 5.1-5.6 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.6-10.8 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.3-2.9 2.9=100 HA GLU 113 - HB2 LEU 62 far 16 89 18 - 3.6-5.2 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 7.5-9.8 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.8-9.3 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.5-2.7 3.0=90, 884/883=38, 145/3.0=21, ~147=17...(9) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 5.4-6.7 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-2.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.1-3.2 3.1=100 HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 5.3-6.6 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.8-11.7 QB ALA 117 - HA ALA 63 far 0 65 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 2 out of 9 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 + QB ALA 117 OK 25 55 93 49 2.8-3.5 577/2.9=26, 2062=17, ~1292=10, 3874/983=8 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.7-3.8 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.0-7.8 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.6-9.0 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.8-8.4 HA GLU 114 - QB ALA 63 far 0 93 0 - 8.3-10.7 HA ALA 63 - QB ALA 117 far 0 64 0 - 8.8-11.2 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 poor 15 60 35 71 1.9-5.1 1.8/2454=37, 2.5/2466=30, 2453=22, 5.2/214=15 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.4-7.7 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.7-9.0 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 8.3-9.9 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 8.4-9.3 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-3.9 1337=95, 1.8/1339=78, 907/3.0=57, ~2335=37...(17) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 5.9-8.9 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.9-9.7 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.6-12.6 Violated in 11 structures by 0.16 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.8-6.6 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 6.2-8.1 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.1-11.1 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.9-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 7.2-8.6 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.6-3.2 3.7=100 QD2 LEU 68 - HA LEU 65 poor 20 98 20 - 4.0-5.6 QD2 LEU 87 - HA LEU 65 far 4 76 5 - 4.3-8.7 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.7-3.9 8287=99, 2.1/793=77, 936/3.0=56, 946/3.6=43...(19) QD1 LEU 87 - HA LEU 65 far 5 93 5 - 4.4-7.1 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 7.0-8.8 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 9.0-9.8 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 10.0-11.4 Violated in 19 structures by 0.09 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.7-2.5 793=100, 2.1/8287=70, 937/3.0=49, 303/2386=35...(16) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 5.8-7.8 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.0-9.2 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 87 - HB2 LEU 65 far 4 76 5 - 4.6-9.0 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.1-7.9 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 4.9-7.6 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.6-7.9 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.4-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-2.7 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.1-7.0 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 8.4-11.4 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.7-11.0 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.9-10.4 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 65 far 11 76 15 - 3.4-7.6 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.1-7.4 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-2.6 3.1=100 QD1 LEU 87 + HB3 LEU 65 OK 22 93 35 66 3.5-6.2 304/302=22, 6.6/2364=19, 318/315=19, 2431/6.1=15...(7) QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.5-8.1 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-3.2 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.1-8.4 QB ARG 66 - HA GLU 113 far 0 58 0 - 5.4-7.0 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.7-7.6 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.0-8.3 HB2 LYS 80 - HA GLU 113 far 0 51 0 - 8.2-12.7 HG LEU 96 - HA GLU 113 far 0 50 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 8 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.4-3.4 3.4=100 QG ARG 66 - HA GLU 113 far 0 58 0 - 5.1-7.9 QG ARG 74 - HA ARG 66 far 0 100 0 - 7.5-10.6 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.8-9.7 QG ARG 48 - HA ARG 66 far 0 65 0 - 8.1-11.7 QB ALA 95 - HA ARG 66 far 0 81 0 - 8.9-10.3 QB ALA 95 - HA GLU 113 far 0 40 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.7-5.2 1.8/1292=73, 5.3=70, 940/3.0=67, 949/3.6=53...(13) HA CYS 69 - HA ARG 66 poor 18 65 28 - 4.8-6.1 HD2 ARG 66 - HA GLU 113 poor 17 58 30 - 4.4-9.6 HE2 LYS 80 - HA ARG 66 far 2 99 3 - 5.5-10.7 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.5-7.5 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.5-8.8 HE2 LYS 80 - HA GLU 113 far 0 55 0 - 8.6-13.9 Violated in 7 structures by 0.15 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.3 2.5=100 HA LYS 80 - QB ARG 66 far 2 97 3 - 4.3-7.7 HA LEU 62 - QB ARG 66 far 2 85 3 - 3.9-6.4 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 5.1-7.5 HA GLU 113 - QB ARG 66 far 0 100 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 0 100 0 - 7.0-10.2 QB ALA 95 - QB ARG 66 far 0 81 0 - 8.2-9.8 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.3-10.2 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.0 3.2=100 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 4.6-9.0 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.1-7.5 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 98 100 100 98 2.8-4.2 1.8/191=63, 1363=58, 950/3.0=46, 2477/3.6=27...(10) HG3 GLU 60 + HA GLU 60 OK 68 70 98 99 3.6-4.2 3.7=73, 1.8/2227=64, 2239/3.0=33, ~138=31...(15) HG2 GLU 67 - HA GLU 60 far 0 91 0 - 6.7-10.0 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.5-8.5 Violated in 15 structures by 0.04 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.0-3.6 1364=71, 1.8/1363=62, 2468/3.0=47, ~950=33...(10) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 5.7-7.1 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.7-7.8 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 7.4-11.3 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 8.7-9.0 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 8.8-11.1 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 8.9-11.0 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 9.3-15.6 Violated in 1 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.6-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 33 78 63 67 2.5-4.9 2.5/2488=40, 3.1/2516=37, 2506/809=13 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.2-3.6 3.7=100 QG PRO 38 - HA LEU 68 far 0 99 0 - 9.1-15.3 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.7-4.0 2.1/809=85, 3.9=81, 971/2.9=55, 2515/3.6=43...(13) Violated in 16 structures by 0.17 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.8-2.9 809=100, 2.1/195=55, 2534/2.9=41, 2535/3.6=36...(15) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.6-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 0 83 0 - 6.0-8.9 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 2 98 3 - 4.5-6.7 Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 ARG 44 - HA CYS 69 far 7 99 8 - 4.5-7.9 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.6-9.9 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 6.5-9.6 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 5.4-9.4 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 5.3-9.9 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 6.5-10.0 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.3 2.5=100 QG PRO 75 - HA ARG 70 far 12 99 13 - 3.8-6.1 QB GLU 76 - HA ARG 70 far 0 96 0 - 5.8-8.2 QB GLN 82 - HA ARG 70 far 0 83 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.0-4.2 3.9=83, 1.8/1195=73, 3.0/214=55, ~2581=50...(15) ?HB3 LEU 73 - HA ARG 70 poor 16 59 40 69 2.8-6.4 997/314=69 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.1-8.2 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 7.2-10.5 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.3-10.0 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.9-11.3 Violated in 12 structures by 0.19 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.4-4.2 3.0/1195=57, 3.0/213=49, 2570/2996=41, 2599/3.0=39...(16) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.0-6.1 QD ARG 46 - HA ARG 70 far 0 68 0 - 8.0-12.0 Violated in 16 structures by 0.22 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.8-7.0 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 7.1-10.6 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.2-8.9 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.6-10.5 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 8.9-10.6 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 85 - HA GLN 82 poor 18 45 85 46 3.1-3.9 ~1057=15, 4.0/381=14, 3.3/385=11, 3042/3.0=10...(6) HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.7-7.3 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.8-8.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.5-8.8 HG3 MET 83 - HA GLN 71 far 0 98 0 - 8.5-12.1 QB GLU 114 - HA GLN 82 far 0 32 0 - 8.6-11.3 QG GLU 90 - HA GLN 82 far 0 59 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.5-3.8 1355=100, 271/2.9=59, 1.8/1348=53, 2622/3.6=34...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 6.8-9.0 Violated in 14 structures by 0.08 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 7.0-8.3 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.3-9.6 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 8.1-10.7 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.7-10.1 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.2-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 5 65 8 - 4.0-6.6 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.3-10.5 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.4 3.0=100 QB PRO 40 + HA TRP 72 OK 40 65 100 60 1.9-3.0 220/50=28, 1629/1632=15, ~10=11, 251/6.4=9...(7) HA ARG 44 - HA TRP 72 far 9 57 15 - 4.3-8.8 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 3 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 + HB2 TRP 72 OK 33 57 83 70 2.5-7.7 4.8/2635=27, ~2643=24, ~703=19, 1842/3.9=12...(7) QB PRO 40 + HB2 TRP 72 OK 23 65 63 56 2.0-5.0 1567/3.9=24, 227/3.0=15, ~10=12, 251/5.3=11...(6) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.2-3.0 239=46, 752/3.0=43, 1920/1922=38, 243/1783=38...(8) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.6-3.8 4.3=93, 2.1/1783=89, 2.1/1922=75, 3.0/2650=65...(39) ?HB3 LEU 73 + HA LEU 73 OK 94 98 100 96 2.2-3.0 754/3.0=52, 1931/1783=41, 8277/4.1=38, 241/2.9=29...(9) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 3.3-4.0 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 23 39 100 58 2.2-3.0 755/3.0=15, 1777/1783=15, 1002/3.6=13, 1915/4.3=11...(11) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.7-4.1 1783=100, 2.1/1922=53, 106/3.0=48, 1781/2.9=48...(35) Violated in 10 structures by 0.29 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.0 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.2-3.0 235=47, 3.0/752=44, 4.1/1920=40, 1783/243=40...(8) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 92 98 100 94 1.8-1.8 754/4.0=43, 1931/3.1=41, 8277/3.1=41, 236/2.9=39...(9) HG LEU 73 +?HB3 LEU 73 OK 87 92 100 95 2.4-3.0 1910=44, 2.1/1920=44, 2.1/243=40, 1936/752=34...(8) QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 89 92 100 97 1.9-3.1 1920=46, 2.1/1910=41, 2.1/243=41, 1928/752=38...(10) ?HB3 LEU 73 + HB2 LEU 73 OK 21 39 100 54 1.8-1.8 1777/3.1=15, 237/2.9=15, 1915/3.0=12, 755/4.0=12...(8) HB3 ARG 44 -?HB3 LEU 73 far 2 82 3 - 4.7-7.5 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 6.0-8.4 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.0-3.2 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 89 100 96 1.9-3.2 2.1/1920=46, 2.1/1910=43, 106/752=40, 1783/235=39...(9) Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 + HA PRO 75 OK 43 100 48 91 4.7-5.4 1731/2694=51, 5.5=41, 6.3/2714=25, 1017/6.4=24...(9) QB ARG 70 - HA PRO 75 far 0 99 0 - 5.4-7.4 QB GLN 82 - HA PRO 75 far 0 96 0 - 6.1-7.0 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 75 far 0 99 0 - 4.3-6.2 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.7-5.4 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.6-6.7 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.2-4.6 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.9-9.5 QB GLN 82 - HA GLU 76 far 0 99 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 67 - QB GLU 76 far 0 85 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.6-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-2.2 672=100, 2763/2.9=37, 2764/3.6=29, ~1737=20...(12) QG2 VAL 77 + HA VAL 77 OK 88 89 100 100 3.1-3.1 3.2=84, 2.1/672=63, 1737/2.9=42, 1027/3.6=34...(19) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 100 100 100 100 3.1-3.1 3.2=84, 2.1/672=63, 1737/2.9=47, 1027/3.6=35...(18) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.1-2.2 672=89, 2763/2.9=33, 2764/3.6=26, ~1737=20...(12) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.6-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 8.0-8.4 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-3.8 3.8=82, 2816/3.0=68, 2829/2.9=41, 2830/3.6=35...(13) QE MET 83 + HA ARG 78 OK 71 100 73 99 3.6-4.7 1645/3.0=64, 1025/2.9=50, 1642/5.4=24, 277/3.0=24...(20) HB3 ARG 74 - HA ARG 78 far 0 60 0 - 7.1-9.5 QD LYS 80 - HA ARG 78 far 0 65 0 - 7.6-9.4 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.5-10.4 Violated in 2 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-4.8 5.4=72, 1020/2.9=71, 1029/3.6=63, 3.0/272=51...(12) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-4.6 5.4=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 100 100 100 100 2.8-4.1 1645/1.8=92, 1642/3.5=52, 1025/4.1=44, 3.3/2780=37...(19) HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 7.0-10.1 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 7.5-9.5 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.9-9.1 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.0-3.7 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 QB ARG 66 - HA LYS 80 far 2 96 3 - 4.3-7.7 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-4.2 3.7=100 ?HB3 LEU 73 - HA LYS 80 far 1 45 3 - 4.6-8.3 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.4-11.9 Violated in 3 structures by 0.05 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 3.1-4.5 289/3.0=66, 741=61, 2.5/285=42, 2.5/731=40...(17) QB LEU 84 + HA LYS 80 OK 90 93 100 96 3.2-4.2 2.3/2861=51, 3.1/387=29, 3014/2903=25, ~2860=24...(15) HG2 ARG 70 - HA LYS 80 far 0 100 0 - 4.7-10.0 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 5.9-8.6 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.1-10.2 HG LEU 89 - HA LYS 80 far 0 97 0 - 9.5-14.2 Violated in 5 structures by 0.01 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.6-4.9 727=100, 2.5/741=78, 1.8/731=76, 2868/3.0=74...(16) HD2 ARG 66 - HA LYS 80 far 2 99 3 - 5.1-9.8 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 6.1-9.5 Violated in 7 structures by 0.02 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB2 LYS 80 far 2 97 3 - 5.1-8.4 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.6 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 7.3-11.8 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-2.8 3.3=87, 2.5/2868=37, 2.5/2864=36, 741/3.0=32...(14) QB LEU 84 - HB2 LYS 80 poor 19 93 20 - 3.2-5.5 HG2 ARG 70 - HB2 LYS 80 far 2 100 3 - 3.9-10.7 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 8.3-11.0 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-4.3 4.8=100 HD2 ARG 66 - HB2 LYS 80 lone 1 99 35 3 3.7-8.9 ~2850=1, 2857/1.8=1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 GLU 113 - HA GLU 81 far 5 100 5 - 3.8-6.8 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.5 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 5.3-8.3 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-3.8 3.8=91, 1.8/1375=81, 2912/3.0=50, 298/3.0=38...(14) HG2 GLU 85 + HA GLU 81 OK 34 65 100 51 3.9-4.5 1085/2916=22, 2906=21, 3040/3.6=12, 8.0/2917=10 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.7-6.0 HG2 GLU 114 - HA GLU 81 far 0 65 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLU 81 - HB2 GLU 113 far 5 67 8 - 3.8-6.8 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 5.2-7.6 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.0 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.9-7.4 HA2 GLY 110 - HB2 GLU 81 far 0 93 0 - 6.8-12.3 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.7-8.8 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 3.6-7.1 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 3.9-7.3 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.5-9.8 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.6-10.5 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 8.7-11.9 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 97 100 100 97 2.3-3.0 2.9=91, 2906/3.0=26, 2912/1050=22, ~1375=19...(8) HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.3-3.0 3.0=82, 138/1.8=63, 2227/3.0=35, 2245/2251=23...(16) HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 3.8-6.3 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.3-7.0 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 4.8-10.4 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 5.1-8.1 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 5.2-6.2 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 6.9-11.6 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 7.2-9.6 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.8-9.0 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 4.7-7.8 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 5.3-8.3 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.8-7.3 HA2 GLY 110 - HB3 GLU 81 far 0 93 0 - 6.4-10.9 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 6.9-12.0 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 far 3 59 5 - 3.0-5.4 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 3.6-7.1 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 3.9-7.3 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.0-5.4 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.3-6.1 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.4-9.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.6-9.1 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 9.0-13.3 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.0-11.9 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 9.4-13.6 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 2.9=100 QG GLN 82 - HB3 GLU 81 poor 14 63 53 43 3.0-6.2 4.4/2919=19, 1052/2920=11, 7.1=9, ~308=5...(6) HG2 GLU 76 - HB2 ARG 74 far 5 43 13 - 3.4-6.9 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.4-6.9 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 4.5-10.7 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 4.8-5.9 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 5.9-9.2 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.6-10.9 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 8.1-11.3 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 12 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 93 - HA LEU 89 far 10 82 13 - 3.4-6.7 QB ARG 70 - HA GLN 71 far 4 43 10 - 3.7-4.7 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.8-5.7 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.7-8.4 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.1-8.9 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.3-8.9 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 7.4-10.2 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.5-8.5 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 8.2-10.3 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.4-10.2 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 8 assignments used, quality = 0.97: * QG GLN 82 + HA GLN 82 OK 93 100 100 93 2.2-3.4 3.3=87, 1056/3.0=40, 1052/6.3=4, ~1354=4 HG3 GLN 71 + HA GLN 71 OK 54 59 98 95 2.3-3.9 3.9=52, 272/2.9=43, 1.8/1355=40, 2626/3.6=27...(7) HG2 GLU 81 - HA GLN 82 far 3 63 5 - 3.9-6.6 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.4 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.4-8.8 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 9.1-11.7 QB GLU 90 - HA GLN 82 far 0 68 0 - 9.3-11.4 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.4 2.5=100 HA PRO 112 - QB GLN 82 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 + QB GLN 82 OK 33 63 65 80 3.2-6.7 ~1058=23, ~2914=21, 2911/3.4=15, ~1062=15...(13) HG2 GLU 113 - QB GLN 82 far 0 83 0 - 9.5-12.1 QB GLU 90 - QB GLN 82 far 0 68 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.1-8.8 HB VAL 77 - HA MET 83 far 0 60 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.6 3.8=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.0-9.5 HD3 ARG 44 - HA MET 83 far 0 95 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 2 99 3 - 5.2-8.1 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 9 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 ?HB3 LEU 73 - HA LEU 84 far 5 28 18 - 3.6-6.6 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.2-6.3 QE MET 83 - HA LEU 84 far 0 87 0 - 4.3-6.0 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.3-8.5 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.9-9.7 HG LEU 89 - HA LEU 84 far 0 73 0 - 7.1-10.3 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 8.3-11.3 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.8 321/2.5=77, 3.7=73, 3022/3.0=48, 2.1/816=45...(13) HG LEU 87 + HA LEU 84 OK 77 97 80 99 1.7-4.4 2.1/3123=62, 2.1/3124=46, 3128=37, 3.0/3131=34...(17) HG LEU 86 - HA LEU 84 poor 18 95 25 75 3.3-6.5 3075/383=27, 3076/3017=18, 3066/2941=18, 342/9.0=17...(9) HG3 PRO 112 - HA LEU 84 far 0 100 0 - 5.0-7.2 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 8.4-10.2 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.7-10.0 Violated in 6 structures by 0.04 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.5-3.7 3123=76, 3117/2.5=55, 2.1/3124=40, 3049/8.8=33...(17) * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.8-2.8 816=62, 3025/3.0=45, 2.1/812=40, 2997/2940=29...(19) ?HB3 LEU 73 - HA LEU 84 far 17 95 18 - 3.6-6.6 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.5-8.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 HA LYS 80 + QB LEU 84 OK 53 65 93 87 3.2-4.2 816/2.3=26, 387/3.1=22, 284=20, 3.0/2851=19...(14) HA LEU 62 - QB LEU 84 far 0 87 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 6 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.1-2.4 2.5=88, 3022/3.1=23, 812/2.5=21, 3021/1087=16...(12) HG LEU 87 - QB LEU 84 far 12 97 13 - 2.8-5.7 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 3.3-5.1 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.9-7.3 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.2-9.0 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 72 100 73 100 1.7-4.2 3117=85, 3123/2.5=45, 2.1/3114=39, 3133/2938=24...(26) QD2 LEU 89 - QB LEU 84 far 0 100 0 - 5.8-7.3 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 PRO 112 - HA GLU 85 far 4 71 5 - 3.9-5.3 QG GLU 90 - HA GLU 85 far 0 89 0 - 5.8-8.0 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.8-9.0 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 7.8-10.7 QB GLU 114 - HA GLU 85 far 0 98 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 2 out of 3 assignments used, quality = 0.97: * HG3 GLU 85 + HA GLU 85 OK 95 100 98 98 3.6-3.7 1389=72, 1.8/326=70, 3037/3.0=41, ~1085=29...(8) HB2 LEU 89 + HA GLU 85 OK 40 99 83 49 2.2-4.4 1888/5.4=18, 6.4/3151=13, 6.4/3032=13, ~1088=9 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 7.1-10.9 Violated in 15 structures by 0.11 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.97: * HG2 GLU 85 + HA GLU 85 OK 97 100 100 97 3.6-3.8 1390=79, 1.8/1389=60, 1085/3.0=42, ~3037=25 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 5.9-8.8 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 7.0-9.7 Violated in 20 structures by 0.47 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HA GLU 114 - QB GLU 85 far 0 93 0 - 8.0-10.0 HA ALA 63 - QB GLU 85 far 0 63 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 GLU 81 - QB GLU 85 far 2 65 3 - 3.6-6.7 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 5.1-8.3 QG GLN 105 - QB GLU 85 far 0 97 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 99 2.5-3.8 3544=63, 2.5/3552=42, 1.8/3545=37, 3562/3.0=32...(18) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-6.8 QB ARG 48 - HA LEU 86 far 0 87 0 - 8.0-11.2 QE MET 83 - HA LEU 86 far 0 98 0 - 8.3-9.3 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.9-11.0 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.9-13.3 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.4-12.1 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.6-12.7 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 9 assignments used, quality = 0.97: * HG LEU 86 + HA LEU 86 OK 95 100 95 100 2.5-4.2 2.1/827=74, 3.7=71, 342/2.9=62, 2.1/825=47...(17) HG2 ARG 103 + HA ARG 103 OK 37 38 98 99 2.6-3.9 1.8/3544=64, 3.9=58, 2.5/3552=44, 2.9/443=26...(16) HG LEU 87 - HA LEU 86 far 0 100 0 - 4.8-7.3 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 6.1-8.0 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.5-7.1 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 7.5-14.2 QB ARG 48 - HA LEU 86 far 0 76 0 - 8.0-11.2 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.4-9.1 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.0-12.0 Violated in 3 structures by 0.00 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 2 out of 10 assignments used, quality = 0.96: * QD2 LEU 86 + HA LEU 86 OK 95 100 95 100 2.9-4.0 827=100, 2.1/825=42, 2.1/337=42, 3077/3.0=41...(16) QD1 LEU 122 + HA ARG 103 OK 29 49 73 82 3.4-4.9 3994/3.0=22, 3556/3.0=21, 4007/3552=21, 3543/3.0=16...(17) QD2 LEU 122 - HA ARG 103 poor 9 47 20 - 3.5-5.7 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.5-4.9 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.7-7.3 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 5.7-6.1 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 6.0-9.0 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 6.8-7.3 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.6-11.0 Violated in 18 structures by 0.22 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 5 assignments used, quality = 0.98: * HG LEU 86 + HB2 LEU 86 OK 98 100 100 98 2.3-3.0 3.0=81, 2.1/3055=55, 337/2.9=27, 3075/3.9=24...(11) HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.3-7.4 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.0-9.4 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 7.1-9.9 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 7.6-11.2 Violated in 12 structures by 0.11 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.1-8.7 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 HB VAL 88 + HA LEU 87 OK 62 100 63 100 5.6-6.1 3160/3.6=77, 1092/377=56, ~1107=53, ~376=45...(11) HG2 GLU 41 - HA LEU 87 far 0 97 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.9-4.3 3.7=87, 2.1/847=75, 2.1/348=59, 3100/2.9=50...(13) HG LEU 86 + HA LEU 87 OK 43 100 45 97 3.3-6.5 3076/2.9=39, 3075/377=27, ~3052=27, ~1105=26...(15) QB ARG 48 - HA LEU 87 far 0 68 0 - 5.0-7.2 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.0-7.3 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 6.9-9.2 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.0-9.3 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 9.7-13.1 Violated in 9 structures by 0.14 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.1-4.1 4.0=88, 2.1/847=84, 1104/2.9=64, 2.1/347=53...(17) QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.9-7.8 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 6.0-7.9 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 7.3-10.8 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 7.4-7.8 Violated in 12 structures by 0.11 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.0-4.0 4.0=100 HG LEU 65 - HA LEU 87 far 0 76 0 - 7.0-10.5 Violated in 2 structures by 0.01 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 351 from c13no.peaks (2.33, 2.33, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 Peak 352 from c13no.peaks (1.81, 2.33, 42.26 ppm; 3.77 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 86 + HB2 LEU 87 OK 53 100 55 96 2.8-7.5 2.1/3052=55, 3076/1110=42, ~3049=36, 3111/3.1=22...(15) HG LEU 84 - HB2 LEU 87 far 2 97 3 - 4.0-8.5 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 5.5-8.2 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 5.6-7.6 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 6.2-9.4 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 8 100 8 - 3.5-6.5 ?HB3 LEU 73 - HB2 LEU 87 far 2 95 3 - 4.3-7.7 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 5.7-8.7 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 6.8-10.3 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 87 far 7 100 8 - 4.3-7.7 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.6-11.0 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 poor 20 100 20 - 3.8-5.7 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.1 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 85 + HA GLN 82 OK 57 80 100 71 1.8-4.0 ~1057=33, 3037/385=33, 5.8/381=16, ~3040=12...(6) HG3 GLU 85 - HA LEU 89 far 0 99 0 - 7.0-8.2 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 7.1-9.3 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 7.5-9.2 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 7.7-13.7 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-3.6 2.1/856=89, 2.1/859=74, 4.3=73, 1145/3.6=48...(9) QB LEU 84 - HA GLN 82 far 0 54 0 - 5.5-6.5 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.8-7.5 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.0-7.6 QB LEU 84 - HA LEU 89 far 0 73 0 - 6.3-7.4 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.3-9.2 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 7.0-8.5 HG LEU 89 - HA GLN 82 far 0 83 0 - 7.2-10.9 QD LYS 80 - HA LEU 89 far 0 97 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-3.9 859=85, 2.1/856=79, 2.1/363=57, 3196/3.0=42...(8) QD2 LEU 93 - HA LEU 89 poor 11 87 33 38 2.4-6.1 6.7/3168=14, 6.8/3192=12, 3278=8, 7.5/2935=6 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 5.5-8.4 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.6-10.7 Violated in 19 structures by 0.35 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-2.4 856=100, 2.1/859=57, 3184/3.0=56, 2.1/363=51...(11) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.4-5.6 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.4-6.8 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.5-8.3 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 5.8-8.8 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.3-9.9 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 7.5-9.2 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.9-10.2 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-2.7 3.0=100 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 5.7-7.5 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.5-8.9 QD LYS 80 - HB2 LEU 89 far 0 97 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-2.5 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 7 87 8 - 4.5-7.4 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.1-8.0 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 6.3-7.9 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.7 3.4=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 0 89 0 - 5.4-7.3 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.4-11.4 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.3-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.2-3.9 3.9=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.3-9.1 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 8.3-10.2 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.3-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 75 76 100 99 3.7-4.3 5.6=69, ~413=42, ~420=41, ~1158=38...(11) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.9-7.6 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.0-9.4 HA GLN 59 - QB GLN 91 far 0 93 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HG LEU 87 - QB GLN 91 poor 17 60 28 - 3.6-6.5 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 6.1-7.5 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.4-7.4 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 90 95 100 96 3.2-4.0 3744/3185=40, 108/2.4=40, 111/4.4=38, 3746/3238=35...(10) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.6-5.7 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 9.0-10.0 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 5.1-6.9 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 6.1-8.3 HG LEU 118 - HA LEU 93 far 0 100 0 - 7.9-8.9 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.9-11.8 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.0-11.8 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.6 2.1/881=82, 874=73, 3285/2.9=60, 3265/3332=41...(17) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 8.0-9.6 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.8-10.8 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 9.4-12.1 QB GLU 54 - HA LEU 93 far 0 81 0 - 9.7-11.6 QB ARG 123 - HA LEU 93 far 0 76 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-4.0 3.9=100 HB3 LEU 96 + HA LEU 93 OK 84 92 93 98 2.0-5.6 3.1/3332=68, 3.0/3330=53, 3.1/3260=45, 5.7/3274=27...(11) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 6.1-7.5 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.3-7.4 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.8-3.6 881=100, 2.1/389=51, 3318/3332=48, 3294/2.9=39...(20) QD1 LEU 89 - HA LEU 93 far 4 87 5 - 4.0-8.0 Violated in 3 structures by 0.04 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 HA2 GLY 94 + HB2 LEU 93 OK 47 100 48 100 4.0-6.0 2.9/1176=61, ~1178=41, ~3283=38, 3305/4.0=37...(19) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.8-10.0 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 9.2-14.0 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 96 - HB2 LEU 93 far 2 92 3 - 4.4-7.8 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 5.3-8.0 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.8-8.0 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 11 87 13 - 2.0-7.2 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 11 71 15 - 1.6-5.8 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-9.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.8-9.6 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.2-10.8 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.5-20.0 QB GLU 54 - HA PRO 98 far 0 60 0 - 9.8-11.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 5 97 5 - 4.0-5.7 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 7.0-8.0 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 9.2-21.5 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 9.3-11.8 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 3 structures by 0.01 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 + HB3 PRO 98 OK 54 97 85 65 4.1-5.7 5.5=24, 416/6.3=15, ~3444=15, ~3445=14...(8) HA ARG 103 - HB VAL 104 far 0 53 0 - 5.6-6.1 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.1-7.1 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.9-7.8 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.8-9.6 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.1-9.8 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 4.2-8.5 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.5-6.6 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.8-7.0 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.6-8.1 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.0-10.8 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 5.7-7.4 Violated in 17 structures by 0.09 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLU 125 - HA GLU 99 far 5 95 5 - 2.4-14.1 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.3-8.2 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.4-6.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 5.6-14.7 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 6.1-8.6 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.7-6.8 QB GLU 54 - HA GLU 99 far 0 63 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 3.3-3.3 1411=100, 243/3.6=39, 1192/3.0=30, 1613/2034=25...(10) HB2 PRO 126 - HA GLU 99 far 2 68 3 - 4.1-17.4 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 9.6-12.7 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 3.9-4.4 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.3-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 PRO 126 - QB GLU 99 far 2 68 3 - 2.9-14.5 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-2.3 3.0=100 HG2 ARG 103 + HA ILE 100 OK 86 87 100 99 2.0-4.0 3548=82, 1.8/3549=64, 2.9/3455=55, 2.5/3551=38...(15) HG2 ARG 123 - HA ILE 100 far 7 99 8 - 4.5-7.3 HB3 ARG 124 - HA ILE 100 far 2 90 3 - 4.0-10.6 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.5-2.7 3.2=90, 3.0/2732=42, 1674/3.0=37, 3.2/424=37...(28) QD1 ILE 100 + HA ILE 100 OK 80 83 98 100 3.2-3.5 2732=57, 2.1/424=48, 3.0/1617=46, 2.1/3482=40...(29) QQG VAL 104 - HA ILE 100 far 0 63 0 - 4.2-5.3 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.5-8.2 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.5-4.2 3.9=100 HB3 LEU 122 + HA ILE 100 OK 64 99 85 76 2.3-4.9 3.1/4005=58, 3.1/425=13, 429/3.0=12, 1611/3.2=11...(8) Violated in 5 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 3.6-4.2 2734=87, 2.1/2732=73, 1.8/3482=64, 233/3.0=61...(22) Violated in 4 structures by 0.10 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 97 100 98 100 3.2-3.5 2732=68, 2.1/424=48, 3.0/1617=46, 2.1/3482=40...(29) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.5-2.7 3.2=90, 3.0/2732=42, 3.2/424=37, 3.2/3482=32...(28) QD1 LEU 122 + HA ILE 100 OK 72 97 93 80 2.7-4.0 4005=49, 4007/3551=16, 3.1/423=13, 3994/238=12...(12) QD2 LEU 122 + HA ILE 100 OK 56 96 78 76 1.9-4.7 2.1/4005=44, 4008/3551=18, 3.1/423=13, 4036/3549=10...(12) QQG VAL 104 - HA ILE 100 far 0 99 0 - 4.2-5.3 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 99 2.1-2.2 3.2=78, 2732/3.0=32, ~1611=23, 2728/3378=20...(23) QQG VAL 104 - HB ILE 100 far 3 63 5 - 3.8-4.9 HB3 LEU 96 - HB ILE 100 far 0 83 0 - 4.2-7.4 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 5.5-8.8 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 LEU 122 - HB ILE 100 poor 20 99 35 58 2.3-5.1 423/3.0=17, ~4005=16, 1611/2.1=11, 3.1/431=11...(11) Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 4 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-2.2 3.2=78, 2732/3.0=38, 2728/3378=24, 3472/3464=23...(23) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HB ILE 100 OK 52 97 100 54 1.9-3.6 4005/3.0=33, 2.1/3050=8, 3.1/429=6, 4007/3459=5...(10) QD2 LEU 122 + HB ILE 100 OK 35 96 68 54 1.8-5.4 ~4005=17, 3050=11, 425/3.0=8, 3.1/429=6...(12) QQG VAL 104 - HB ILE 100 far 5 99 5 - 3.8-4.9 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-2.9 4089=62, 1.8/434=58, 4105/2.9=37, ~437=28...(29) HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.2-8.3 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.4-7.5 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 8.0-10.2 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 8.6-15.4 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.2-3.7 3.8=86, 1.8/4089=68, 437/3.0=68, 3511/3.0=65...(28) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.2-6.6 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 7.8-9.9 Violated in 1 structures by 0.01 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 8.6-15.4 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 5 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 99 2.2-3.0 3.0=87, 3511/1.8=63, 434/3.0=34, 4109/1134=24...(17) QG GLU 99 - HB2 GLU 125 far 2 49 5 - 3.7-11.4 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.2-6.8 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 8.7-11.7 HG2 GLN 101 - HB2 GLU 125 far 0 80 0 - 8.9-17.8 Violated in 6 structures by 0.04 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 far 2 60 3 - 3.4-4.7 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.6-4.1 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 9 assignments used, quality = 0.99: * HB2 ARG 103 + HA ARG 103 OK 99 100 100 99 2.3-3.0 3.0=99 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 7.0-17.2 QB GLN 82 - HA LEU 86 far 0 69 0 - 7.2-8.9 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.4-11.2 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.7-11.1 QB ARG 123 - HA ARG 103 far 0 78 0 - 9.3-11.2 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.6-10.9 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.6-11.1 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.8-10.8 Violated in 14 structures by 0.02 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 6.1-12.6 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.1-8.1 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.9-9.3 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 8.2-14.2 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.4-11.1 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.8-9.8 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-4.1 3552=99, 2.5/3544=74, 3.3/443=69, 2.5/3545=45...(17) QD ARG 124 - HA ARG 103 far 0 76 0 - 5.5-14.2 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 8.8-13.4 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.5-10.5 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 9.6-12.5 Violated in 6 structures by 0.03 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.8-9.8 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.91: * HG2 ARG 103 + HB2 ARG 103 OK 91 100 100 91 2.3-2.6 2.9=68, 3.9/443=24, ~3544=15, 5.0/3568=13...(13) HB2 LEU 122 - HB2 ARG 103 far 11 92 13 - 3.3-5.6 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 3.6-5.4 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.3 3.3=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 4.6-12.3 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.0-9.3 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.0-6.4 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.2-8.2 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 2 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.4 2.3=100 QD1 LEU 122 + HA VAL 104 OK 54 100 100 54 2.0-3.2 3994/3572=14, 726/3.0=14, 456/3.0=12, 3559/3570=7...(12) QD2 LEU 122 - HA VAL 104 far 2 100 3 - 3.7-5.3 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 4.0-4.8 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.7 3.0=100 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.3-12.3 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 7.4-8.6 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.7 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 8.5-11.1 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 9.2-10.9 HA GLU 113 - HB VAL 104 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 3 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 + HB VAL 104 OK 46 100 100 46 1.9-3.5 452/3.0=15, 726/728=14, 4015=10, 3994/7.3=6...(8) QD1 ILE 100 + HB VAL 104 OK 26 99 100 27 2.0-3.2 3501/3598=10, 726/728=9, 2731/3.0=7, 3488/3442=3 QD2 LEU 122 - HB VAL 104 far 17 100 18 - 3.5-5.8 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 5.3-6.2 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.6-7.2 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 7.4-8.1 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.4-8.5 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.3-10.9 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 4.0-5.5 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.6-9.3 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-2.9 3.3=89, 1215/3.0=48, ~1216=25, 2.3/517=23...(9) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.8-9.1 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 58 78 100 74 3.5-3.7 4.5=31, 5.2/1216=20, 3606/2.1=19, 5.9/3600=15...(8) QA GLY 127 - QB GLN 105 far 0 99 0 - 8.4-17.9 HA PRO 112 - QB GLN 105 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLN 101 - QB GLN 105 far 2 68 3 - 3.7-7.2 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.9-10.1 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 8 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 - HA ALA 61 poor 17 84 20 - 3.2-5.5 QB GLN 107 - HA ARG 108 poor 14 61 23 - 3.8-4.9 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.8-9.4 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.8-12.1 HB VAL 88 - HA ALA 61 far 0 67 0 - 8.0-11.7 QG GLU 125 - HA GLN 107 far 0 100 0 - 8.7-16.9 HB VAL 119 - HA ALA 61 far 0 54 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-2.7 3.4=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.1-6.4 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.3-9.7 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 70 96 83 89 3.8-4.9 4.8=46, 3.8/3616=33, ~491=20, ~487=20...(12) HA LEU 122 - QB GLN 107 far 0 89 0 - 7.2-8.7 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.6-10.8 HA ARG 123 - QB GLN 107 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 7.1-9.4 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.8-9.3 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.8-11.5 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 97 100 100 97 3.9-4.0 3.8=89, 1254/560=38, 6.4/3711=18, 3931/3924=18...(8) QB GLU 114 + HA PRO 109 OK 97 99 100 98 2.1-4.5 3856=65, 3857/553=44, 2.5/3867=44, 2.5/3862=41...(11) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.3-7.1 QB GLU 85 - HA PRO 109 far 0 89 0 - 8.3-10.2 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.4-10.1 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 37 99 58 66 2.3-4.4 3856/2.3=21, 1282/3704=16, 3857/3702=12, ~3867=11...(10) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.7-5.5 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 7.4-9.0 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 7.4-16.7 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 8.1-10.0 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.3-9.1 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 8.7-21.1 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 9.7-12.0 Violated in 7 structures by 0.11 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.0-6.7 HA GLU 81 - HA3 GLY 110 far 0 93 0 - 7.9-12.0 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 109 - HA PRO 112 far 2 99 3 - 4.4-6.0 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.2-6.4 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.4-6.4 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 7.1-8.6 QB GLN 59 - HA PRO 112 far 0 96 0 - 8.0-10.0 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 9.1-10.3 QB GLN 105 - HA PRO 112 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 CYS 69 - HA PRO 112 far 0 63 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.6-6.7 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.9-7.3 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 6.9-8.6 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.0-8.9 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 8.8-10.6 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 5.2-8.3 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.2-8.5 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 6.8-9.7 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.3-8.4 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 8.0-9.8 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.3-12.1 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.4-11.4 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.9-3.4 1431=100, 1.8/1429=63, 3851/3.0=60, 1267/2.9=49...(18) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.0-7.1 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 6.0-9.7 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.9-8.2 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.1-9.2 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 7.1-11.3 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 8.0-10.9 HG3 GLU 67 - HA GLU 113 far 0 57 0 - 9.7-13.9 Violated in 4 structures by 0.02 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-2.2 1429=100, 1.8/1431=82, 1266/2.9=50, 3817/3.6=40...(20) HG3 GLN 59 - HA GLU 113 far 0 90 0 - 5.4-8.2 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 6.8-8.4 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.4-9.9 QB GLU 90 - HA ARG 66 far 0 56 0 - 8.0-9.8 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.7-9.7 QG GLN 82 - HA GLU 113 far 0 83 0 - 9.5-13.5 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 9.6-12.9 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 4.9-12.0 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 5.2-7.6 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 5.2-8.3 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.0 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 6.0-6.6 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 6.8-9.7 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 6.8-7.2 HA2 GLY 110 - HB2 GLU 81 far 0 47 0 - 6.8-12.3 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 7.1-9.5 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 8.0-9.8 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 8.1-11.2 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.2-9.3 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 8.8-12.7 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 6 assignments used, quality = 0.99: * HG3 GLU 113 + HB2 GLU 113 OK 97 100 100 97 2.2-3.0 3851=86, 1431/3.0=37, 1267/3829=24, 3819/4.2=18...(7) HG3 GLU 81 + HB2 GLU 81 OK 65 66 100 98 2.3-3.0 2.9=92, 2907/3.0=36, 2913/4.0=20, 1058/4.6=18...(8) HG3 GLU 113 - HB2 GLU 81 far 12 67 18 - 2.6-6.6 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 4.3-8.8 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.9-9.4 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 4.0-7.3 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.3-7.0 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 6.9-11.6 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.94: * HG3 GLU 114 + HA GLU 114 OK 94 100 95 99 2.8-4.1 1446=80, 1.8/504=67, 3864/3.0=36, 3865/3.6=30...(11) QG GLU 54 - HA TYR 52 far 0 67 0 - 5.4-7.7 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.7-9.0 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.3-8.9 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.0-10.4 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 8.3-9.9 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 8.4-9.3 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.4-9.8 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.7-9.6 Violated in 10 structures by 0.22 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 11 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.0-7.8 QB GLN 59 - HA GLU 114 far 0 100 0 - 6.1-9.1 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.1-7.7 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 6.3-7.7 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 6.9-9.2 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.6-8.5 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 7.7-9.1 QB GLU 85 - HA GLU 114 far 0 98 0 - 8.0-10.0 QB GLN 59 - HA TYR 52 far 0 68 0 - 8.7-9.4 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.5-4.1 1444=91, 1.8/502=74, 3869/3.0=50, 3870/3.6=33...(9) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 6.2-8.7 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 6.3-7.5 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.6-9.6 HG2 GLU 81 - HA GLU 114 far 0 65 0 - 9.1-12.6 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 9.7-12.6 Violated in 20 structures by 0.62 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 7.9-9.6 HA ALA 63 - QB GLU 114 far 0 93 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.3-6.9 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.0-10.4 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 8.2-9.9 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.1-10.1 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 8.0-11.2 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.2-10.1 QG GLN 105 - QB GLU 114 far 0 97 0 - 8.7-11.2 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + HA ALA 116 OK 89 95 100 94 3.8-3.9 1691/3.0=44, 1295/3.6=33, 5.0=24, ~1285=20...(18) HG LEU 62 - HA ALA 116 far 13 88 15 - 3.5-6.7 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.8-3.9 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.1-4.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 6.5-7.7 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.4-8.1 HA GLN 82 - QB ALA 115 far 0 90 0 - 9.7-11.5 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.4-7.4 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 7.6-10.7 QB ALA 63 - HA ALA 117 far 0 65 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 2 out of 6 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 + QB ALA 63 OK 25 49 100 52 2.0-2.4 389/2.9=29, 2225=16, 3.0/863=8, 2247/3.6=8 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.0-7.1 HA ALA 117 - QB ALA 63 far 0 64 0 - 8.0-10.4 HA THR 56 - QB ALA 63 far 0 57 0 - 8.2-8.8 HA GLU 60 - QB ALA 117 far 0 87 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.6-7.7 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 7.2-10.2 QB GLN 59 - HA LEU 118 far 0 97 0 - 8.2-10.9 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.6-3.6 2.1/887=83, 888=68, 2.1/886=62, 3912/3.0=51...(12) HG LEU 122 + HA LEU 118 OK 21 100 25 86 3.6-5.1 4004=47, 4017/3.0=42, 1318/619=33, 4002/5.3=22...(6) HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.8-9.5 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.8-13.8 Violated in 15 structures by 0.04 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.8-3.6 887=89, 2.1/886=47, 2.1/528=41, 3916/3.0=35...(11) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 3.9-4.1 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 8.4-10.6 Violated in 17 structures by 0.22 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.8-3.6 887=100, 2.1/886=47, 2.1/528=41, 3916/3.0=39...(11) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 3.9-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 7.9-8.7 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 8.4-10.6 Violated in 17 structures by 0.22 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 + HB2 LEU 118 OK 23 100 25 93 3.4-6.0 4017/1.8=71, 4004/3.0=52, 1318/3907=32, 4002/6.0=26 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.2-9.1 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.7-14.7 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 9.1-12.9 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.1-2.8 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.9-9.4 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.1-2.8 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 6.9-9.4 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 7.0-9.2 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 poor 8 26 30 - 2.7-5.3 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 5.4-8.2 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.2-7.8 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.6-9.2 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 9.4-11.8 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 91 100 100 91 3.3-4.6 4017=63, 4004/3.0=50, 4002/6.0=25, 1318/3909=19...(6) HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.2-7.8 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.9-13.3 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.9-11.7 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.6-8.7 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.6 3.1=100 QD2 LEU 86 -?HB3 LEU 73 poor 9 32 28 - 3.4-6.4 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 6.6-8.7 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 7.3-8.8 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 17 98 18 - 4.4-5.5 QB GLN 107 - HA VAL 119 far 0 60 0 - 5.7-7.0 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.6-7.3 QG GLU 54 - HA VAL 119 far 0 99 0 - 7.6-8.9 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.5-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.5-2.8 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.5-2.8 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 8.5-14.6 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.0-7.4 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.1-6.8 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.6-3.8 2.1/565=72, 3.7=65, 2.1/933=57, 1324/2.9=55...(20) HB3 GLU 125 - HA LEU 122 lone 4 100 38 11 2.0-8.9 1337/6.9=10, 3607/4.4=1 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.3-6.7 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.3-8.9 Violated in 16 structures by 0.41 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 2.0-3.6 934=66, 2.1/563=49, 2.1/933=45, 3991/2.9=30...(23) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.1-7.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.4-7.8 Violated in 15 structures by 0.49 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.99: * QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 2.0-3.6 934=66, 2.1/563=49, 2.1/933=45, 3991/2.9=30...(23) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.1-7.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.4-7.8 Violated in 15 structures by 0.49 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 123 + HB2 LEU 122 OK 28 90 33 96 4.1-5.8 3.0/1884=42, ~1881=28, 934/3.1=23, ~3985=22...(19) HA GLN 107 - HB2 LEU 122 far 0 89 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 36 87 50 84 3.1-5.8 4011/3.1=25, 3556/3.1=23, 4000/1.8=22, ~4008=15...(17) HB3 GLU 125 - HB2 LEU 122 far 7 100 8 - 3.9-9.1 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.1-7.0 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 poor 11 97 28 41 2.5-6.0 2730/1882=20, 3484/6.2=12, ~1611=4, 4026/7.6=4...(9) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.5-6.1 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 poor 11 96 28 41 2.5-6.0 2730/1882=19, 3484/6.2=11, ~1611=4, 4026/7.6=4...(9) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.5-6.1 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.1-3.3 3.4=95, 2.1/1247=42, 4.3/605=34, 1339/3.0=34...(8) Violated in 0 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.3 1247=100, 2.1/573=94, 4051/3.0=89, 4052/3.0=88...(8) QD ARG 103 - HA ARG 124 far 0 76 0 - 5.6-10.1 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 7.7-11.4 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 4.0-10.3 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.7 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.1-2.6 3.3=100 QD ARG 124 - HB3 ARG 103 far 1 46 3 - 4.5-12.2 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 5.3-11.1 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.0-9.8 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 2 99 3 - 3.9-6.2 QG GLU 99 - HA PRO 126 far 2 68 3 - 3.9-12.4 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 6.7-15.5 QB GLN 107 - HA PRO 126 far 0 95 0 - 9.2-18.0 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 2 90 3 - 4.9-6.2 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 8.2-18.6 HA GLU 54 - HA PRO 126 far 0 98 0 - 8.3-17.4 HA VAL 104 - HA PRO 126 far 0 71 0 - 9.3-17.8 HD2 PRO 97 - HA PRO 126 far 0 100 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 8.5-11.2 HB2 SER 79 - HB VAL 88 far 0 90 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 7 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 7 49 15 - 2.3-4.7 QB GLU 99 - HB2 PRO 126 far 2 78 3 - 2.9-14.5 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.3-7.1 HG LEU 68 - HB VAL 88 far 0 54 0 - 7.6-11.9 QB PRO 75 - HB VAL 88 far 0 71 0 - 8.5-11.1 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 4 out of 8 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 112 + HB VAL 88 OK 63 80 80 99 3.6-6.6 ~3149=41, ~3777=40, ~3789=35, ~3778=34...(16) HA ARG 66 + HB VAL 88 OK 29 68 43 100 2.3-5.3 2429/2.1=60, ~3147=40, ~8199=39, ~2425=36...(20) QA GLY 128 + HB2 PRO 126 OK 20 90 43 53 3.8-6.1 2.5/3152=43, 7.7=12, ~3704=5 HA GLU 81 - HB VAL 88 far 0 88 0 - 4.7-7.4 HA GLU 113 - HB VAL 88 far 0 64 0 - 6.7-8.4 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.5-10.0 HD3 PRO 98 - HB2 PRO 126 far 0 95 0 - 8.3-20.4 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 4.0-4.8 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.4-5.7 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.3-6.0 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.9-8.9 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.1-7.9 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 + QG2 ILE 100 OK 58 99 78 75 2.2-4.6 2.5/4039=26, 1.8/3554=20, 5.3/1676=14, ~2729=14...(12) HB3 ARG 124 - QG2 ILE 100 far 2 90 3 - 3.5-7.6 HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.9-5.7 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 ARG 123 + HG12 ILE 100 OK 30 99 45 67 3.2-6.2 ~2729=26, 625/3.2=19, 631/2.1=16, ~4026=14...(8) HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.0-8.1 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 7.0-11.6 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 10 99 10 - 3.4-7.4 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.0-7.3 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 6.7-12.2 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.2 3.2=92, 3.0/2732=43, 3378/2728=28, 3464/3472=26...(26) HG2 ARG 123 + QD1 ILE 100 OK 32 99 40 80 3.2-5.8 2.5/2729=43, 3.7/3484=25, 625/3.0=19, 627/2.1=14...(9) HG2 ARG 103 - QD1 ILE 100 far 2 87 3 - 3.8-6.0 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.5-10.3 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 9.1-11.0 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-2.6 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.3-7.2 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 5.9-8.4 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.7 434=97, 4089/1.8=68, 3.0/437=65, 3.0/3511=65...(28) HA GLN 101 + QG GLN 105 OK 31 71 58 76 3.2-5.7 516/1215=30, 5.4/1588=17, 3597/5.3=15, 5.0/1796=15...(10) Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.1-3.1 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.2-7.0 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.1-2.2 3.2=81, 2.9/2763=36, 265/2.1=32, 3.6/2764=28...(14) HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.2-8.9 HA SER 79 - QG1 VAL 77 far 0 83 0 - 8.1-8.4 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 8.2-11.8 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 9.1-10.1 HA SER 79 - QG1 VAL 88 far 0 82 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-3.1 3.2=96, 3.0/1121=48, 88/294=33, 3.6/1138=32...(15) Violated in 1 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.2-2.6 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.2-2.4 2.3=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 5.4-7.2 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.9-6.9 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 7.0-7.9 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.0-8.0 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.1-7.9 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 7.5-8.8 HA LEU 62 - QQG VAL 104 far 0 90 0 - 7.9-8.8 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 7 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.2-2.4 3.0=100 HA PRO 112 + HB3 PHE 92 OK 61 95 73 89 4.0-5.2 108/2.4=40, 111/4.4=37, 385/1.8=36, 3746/3237=24...(7) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.4-5.7 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.8-6.3 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.3-9.7 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.9-9.4 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.4-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.2-9.8 QB GLN 91 - HA MET 83 far 0 81 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 3.1-3.2 111=81, 110/2.1=70, 3.0/1773=33, 3.6/827=25...(16) HA GLU 53 - QG2 THR 56 far 0 83 0 - 3.9-4.6 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.7-5.3 HA ALA 117 - QG2 THR 56 far 0 96 0 - 9.6-10.9 Violated in 20 structures by 0.34 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.6-4.9 285=100, 741/2.5=78, 731/1.8=76, 3.0/2868=74...(16) HA ARG 66 - HE2 LYS 80 far 2 97 3 - 5.5-10.7 HA LEU 84 - HE2 LYS 80 far 2 65 3 - 5.1-9.8 HA GLU 113 - HE2 LYS 80 far 0 99 0 - 8.6-13.9 HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 9.1-13.5 Violated in 7 structures by 0.02 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.7 3.0=100 HG3 ARG 78 - HA LYS 80 far 2 85 3 - 4.5-8.6 ?HB3 LEU 73 - HA LYS 80 far 2 63 3 - 4.6-8.3 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.0 3.7=100 ?HB3 LEU 73 - HA LYS 80 far 2 97 3 - 4.6-8.3 Violated in 6 structures by 0.05 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-4.9 1.8/285=82, 2.5/741=80, 2864/3.0=76, 2872/3.0=75...(14) Violated in 6 structures by 0.02 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.3-4.0 3.7=100 HA ARG 66 - HG3 LYS 80 far 10 97 10 - 4.3-9.1 HA LEU 84 - HG3 LYS 80 far 2 65 3 - 5.1-8.2 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 6.7-12.4 HA GLU 113 - HG3 LYS 80 far 0 99 0 - 6.9-13.5 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.6-4.2 3.7=100 HA ARG 66 - HG2 LYS 80 far 15 97 15 - 4.2-9.5 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 5.4-8.4 HA GLU 113 - HG2 LYS 80 far 0 99 0 - 6.4-12.3 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 7.5-11.8 HA LEU 62 - HG2 LYS 80 far 0 98 0 - 8.8-14.3 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 66 - HB3 LYS 80 far 12 97 13 - 3.8-7.5 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.5-6.9 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 7.3-11.2 HA GLU 113 - HB3 LYS 80 far 0 99 0 - 8.6-12.3 HA LEU 62 - HB3 LYS 80 far 0 98 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB2 LYS 80 far 2 97 3 - 5.1-8.4 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.6 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 7.3-11.8 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 3.1-4.5 4.4=99 HA ARG 66 - QD LYS 80 far 10 97 10 - 4.5-8.2 HA GLU 113 - QD LYS 80 far 0 99 0 - 6.2-10.9 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.3-8.5 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 6.6-11.2 HA LEU 62 - QD LYS 80 far 0 98 0 - 7.7-12.9 Violated in 8 structures by 0.03 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.5-4.9 731=100, 285/1.8=93, 741/2.5=90, 3.0/2864=86...(14) HA ARG 66 - HE3 LYS 80 far 0 97 0 - 6.6-10.6 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 6.6-9.9 HA GLU 113 - HE3 LYS 80 far 0 99 0 - 8.5-13.1 HD3 PRO 112 - HE3 LYS 80 far 0 90 0 - 8.9-13.8 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 + HA LEU 62 OK 82 82 100 99 2.5-3.9 884/3.0=57, 4.3=49, 2.1/147=41, 150/3.0=30...(18) QB ALA 115 - HA LEU 62 far 0 71 0 - 6.3-7.6 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-2.9 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.9-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 49 65 100 74 1.8-4.0 3.3/1958=33, 4.0/759=29, 2.1/748=24, 6.1/673=13...(7) QB LEU 84 - HA LEU 62 far 0 83 0 - 6.7-8.7 HG LEU 89 - HA LEU 62 far 0 54 0 - 7.6-10.6 QD LYS 80 - HA LEU 62 far 0 72 0 - 7.7-12.9 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.7 2.1/764=85, 758=77, 2.1/761=66, 1949/3.0=55...(21) QG ARG 48 + HA LEU 45 OK 68 100 88 78 1.9-5.1 747/1958=36, 763/759=34, 2.1/747=16, 1987/103=14...(8) QG ARG 66 - HA LEU 62 far 9 54 18 - 4.1-6.9 QB ALA 95 - HA LEU 62 far 0 82 0 - 4.9-7.2 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.8 HG2 LYS 80 - HA LEU 62 far 0 80 0 - 8.8-14.3 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.6-11.2 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.1-4.1 761=100, 2.1/764=89, 1939/2.9=71, 2.1/758=64...(20) QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.2-9.5 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 7.1-9.9 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.6-13.6 Violated in 12 structures by 0.12 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.0-3.3 764=100, 2.1/761=49, 2.1/758=43, 1942/2.9=34...(21) QD1 LEU 65 + HA LEU 62 OK 48 54 100 88 1.7-2.6 2368=26, 2.1/2369=22, 2361/3.9=22, 906/3.6=22...(16) QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.7-9.7 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 6.6-7.8 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.8-9.7 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.6-10.7 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.9 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.9-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-3.7 764/2.1=92, 4.3=80, 761/2.1=76, 3.0/1949=64...(21) HA LYS 80 - QG ARG 74 far 0 32 0 - 5.7-8.2 HA LEU 84 - QG ARG 74 far 0 60 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.1 749=95, 764/2.1=87, 2.9/1939=70, 758/2.1=63...(20) HA LEU 93 - QD1 LEU 89 far 3 56 5 - 4.0-8.0 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.1-8.3 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.4-9.8 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.4-9.5 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 7.1-9.9 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 7.5-11.7 HA LEU 84 - QD1 LEU 45 far 0 100 0 - 9.6-14.1 Violated in 18 structures by 0.18 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 8 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.0-3.3 750=53, 761/2.1=41, 758/2.1=36, 2.9/1942=29...(20) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.5-6.0 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 6.6-7.8 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.2-9.0 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.2-9.1 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 7.5-8.8 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 9.1-11.5 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 10.0-12.8 Violated in 6 structures by 0.09 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 113 + HB3 LEU 62 OK 39 89 45 97 3.1-5.8 3837/3.1=51, 8156/3.1=51, 3842/8139=37, ~1274=23...(11) HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.1-10.2 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.3-9.1 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 7.2-9.0 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.1-13.7 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.4-13.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.4-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.5-3.9 4.3=100 HA GLU 113 + HG LEU 62 OK 66 89 75 100 2.0-5.6 8156/2.1=75, 3837/2.1=74, 3.9/3840=45, ~1274=39...(14) HA ARG 66 - HG LEU 62 far 0 85 0 - 6.0-8.7 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 6.2-8.2 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.3-9.5 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 9.5-12.5 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.8-11.7 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.1-4.1 3.9=77, 147/2.1=71, 3.0/889=51, 145/2.1=40...(21) HA GLU 113 + QD1 LEU 62 OK 89 89 100 100 1.6-3.5 3837=67, 8156/2.1=52, 3842/8301=48, 2.9/1274=39...(22) HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.5-6.8 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.5-8.0 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.0-8.2 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 7.4-10.5 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 7.6-10.6 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.0-11.0 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.2-11.2 HA LYS 80 - QD1 LEU 62 far 0 98 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.8-2.8 147=73, 3.0/888=41, 145/2.1=31, 2368/2361=29...(25) HA GLU 113 + QD2 LEU 62 OK 84 89 95 99 2.8-4.2 8156=41, 3837/2.1=40, 3842/8208=33, 3.9/8211=28...(22) HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.6-5.0 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.9-5.8 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.6-6.3 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.6-8.3 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 7.9-9.1 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 8.0-8.9 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 8.3-10.1 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.1-3.2 3.1=100 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 4.6-6.7 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.0-6.2 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 6.1-7.9 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 6.2-9.5 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.3-10.7 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 9.3-11.9 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.6-3.2 3.7=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 6.7-8.9 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.7-3.9 167=100, 793/2.1=80, 3.0/936=59, 3.6/946=46...(19) HA LEU 89 - QD1 LEU 65 poor 20 87 23 - 4.4-5.6 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.3-7.3 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.7-9.4 Violated in 11 structures by 0.01 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-2.5 168=87, 8287/2.1=65, 3.0/937=45, 2386/303=32...(16) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 6.1-7.6 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 poor 19 83 23 - 4.2-7.7 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 7.6-11.5 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.2-3.6 3.7=100 HA2 GLY 39 + QG PRO 38 OK 98 99 100 99 4.0-4.5 1503/2.2=50, 1504/1526=39, 3.0/2529=38, ~640=35...(16) HA ALA 42 + QG PRO 38 OK 48 97 63 78 3.2-7.4 2.1/1526=67, ~1517=35 HA ALA 43 - QG PRO 38 far 2 81 3 - 3.1-8.9 HA ALA 43 - HG LEU 68 far 0 83 0 - 4.8-9.9 HA ALA 42 - HG LEU 68 far 0 99 0 - 9.0-14.0 HA LEU 68 - QG PRO 38 far 0 99 0 - 9.1-15.3 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.7-4.0 3.9=100 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.7-8.0 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 9.0-11.1 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.8-2.9 196=73, 195/2.1=43, 2.9/2534=33, 3.6/2535=28...(14) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 4.0-7.8 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.5-11.4 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.8 3.7=87, 2.5/321=83, 3.0/3022=54, 816/2.1=49...(13) HA LYS 80 + HG LEU 84 OK 30 65 55 83 1.7-5.0 2861/2.1=30, 319/321=23, ~2860=22, 387/3022=22...(9) HA LEU 62 - HG LEU 84 far 0 87 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 3 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 98 100 100 98 1.8-2.8 318=43, 3.0/3025=41, 812/2.1=36, 3.6/3024=26...(18) HA LYS 80 + QD1 LEU 84 OK 60 65 100 92 1.6-2.9 1639/1636=34, 3.0/2860=23, 3.6/1046=22, 3.0/2849=21...(15) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.7-4.1 4.0=98, 827/2.1=93, 2.9/3055=80, 3.0/3080=64...(14) Violated in 10 structures by 0.05 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 6 assignments used, quality = 0.86: * HA LEU 86 + QD2 LEU 86 OK 86 100 88 98 2.9-4.0 339=61, 337/2.1=36, 825/2.1=35, 3.0/3077=35...(15) HA ARG 103 - QD2 LEU 122 far 9 75 13 - 3.5-5.7 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.4-6.2 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.2-9.9 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 7.2-11.3 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 8.3-10.7 Violated in 20 structures by 0.69 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.5-4.2 3.7=95, 827/2.1=84, 2.9/342=72, 825/2.1=59...(17) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.6-3.9 3.9=78, 3544/1.8=75, 443/2.9=66, 445/2.5=55...(16) HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 5.1-7.1 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.7-8.7 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 7.1-10.3 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.1-9.8 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.0-12.0 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.6-7.3 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 5.8-8.0 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 6.9-9.8 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 QB GLN 91 + HA LEU 87 OK 52 100 100 52 3.8-4.6 5.2/3204=28, 6.2/407=25, 3218/4.0=12 HB3 MET 83 - HA LEU 87 far 0 68 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.9-4.3 3.7=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.1-4.1 4.0=100 HA GLU 41 - QD1 LEU 87 far 2 60 3 - 5.2-9.3 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.94: * HA LEU 87 + QD2 LEU 87 OK 94 100 95 99 2.0-4.0 4.0=50, 348/2.1=48, 2.9/3091=43, 347/2.1=38...(16) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.9-9.3 Violated in 13 structures by 0.31 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 6.8-8.5 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 8.1-9.2 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 9.3-10.5 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.1 3.1=100 HG LEU 73 +?HB3 LEU 73 OK 21 31 100 68 2.4-3.0 2.1/1781=56, 1935/191=27 QD2 LEU 93 - HB3 LEU 89 far 4 87 5 - 4.3-7.6 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 9 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.8-2.4 365=71, 3.0/3184=45, 859/2.1=44, 363/2.1=39...(11) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.5-5.6 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 5.8-8.8 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.0-7.2 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.2-11.3 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 7.7-9.5 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 8.4-9.9 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 9.0-9.8 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.8-3.9 364=90, 856/2.1=85, 363/2.1=63, 3.0/3196=47...(8) QD PRO 38 - QD1 LEU 45 far 7 58 13 - 4.0-10.3 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.1-7.3 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 5.5-8.4 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.1-9.4 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.3-10.3 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 8.8-11.8 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 9.1-11.4 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.6-12.9 Violated in 19 structures by 0.18 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.7-3.6 4.3=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.6-8.6 HA GLN 82 - HG LEU 89 far 0 89 0 - 7.2-10.9 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.1-10.4 QA GLY 106 - HG LEU 89 far 0 90 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 5.6-7.8 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 5.9-8.8 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.1-7.0 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 6.8-8.5 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HA2 GLY 94 + HB3 LEU 93 OK 42 100 43 98 4.3-5.6 2.9/1178=51, ~1176=36, 3305/765=31, ~3280=30...(18) HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.6-3.6 389=100, 881/2.1=85, 2.9/3285=63, 3332/3265=44...(16) HA2 GLY 94 + HG LEU 93 OK 25 100 25 99 4.1-7.0 3305/3285=37, ~1179=33, ~1180=33, 5.3/389=32...(19) HA LEU 84 - QG PRO 75 far 0 92 0 - 5.6-8.9 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.3-9.5 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.6-4.0 3.9=100 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.1-6.4 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 7.0-9.7 HA LEU 84 - QD1 LEU 93 far 0 97 0 - 8.9-11.6 Violated in 3 structures by 0.01 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-3.6 391=97, 389/2.1=50, 3332/3318=47, 2.9/3294=39...(20) HA2 GLY 94 - QD2 LEU 93 far 10 100 10 - 2.7-6.1 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.2-9.5 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 9.3-12.9 Violated in 3 structures by 0.05 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.9-4.1 887/2.1=88, 3.9=82, 888/2.1=60, 3.0/3921=55...(13) HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.7-6.8 Violated in 20 structures by 0.49 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.95: * HA LEU 118 + QD2 LEU 118 OK 95 100 98 97 2.8-3.6 530=78, 886/2.1=39, 528/2.1=34, 3.0/3916=33...(11) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 6.0-9.0 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 9.9-11.2 Violated in 20 structures by 0.45 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.6-3.6 887/2.1=94, 528=82, 886/2.1=77, 3.0/3912=64...(13) HA ARG 103 - HG LEU 118 far 0 97 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.5 3.0=100 HA ARG 123 - HB3 LEU 122 far 5 90 5 - 4.2-5.1 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.8 3.7=100 HA ARG 123 + HG LEU 122 OK 60 90 68 99 3.5-6.6 3.0/3989=56, 5.4/563=35, ~3992=34, 934/2.1=32...(18) HA GLN 107 - HG LEU 122 far 0 89 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 6.9-11.0 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-2.7 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 6.7-10.3 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-2.9 3.1=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 4 85 5 - 5.0-8.0 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.2-11.3 HB2 ARG 124 - HB3 LEU 96 far 0 76 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 6.8-10.4 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.3-2.7 3.0=100 QG2 ILE 100 + HA LEU 96 OK 22 83 28 96 4.7-5.7 3465/931=59, 1616/3.8=43, 1614/3.8=36, 4.4/3367=33...(13) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 6.4-8.7 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.2-9.9 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 8.2-11.6 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-3.7 4.3=100 QB ALA 61 - HA LEU 96 far 8 85 10 - 5.0-6.6 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.8-3.7 4.3=100 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 7.5-9.4 HA GLU 90 - HG LEU 96 far 0 60 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.7-4.1 3.7=100 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 6.1-7.6 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.5-7.6 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.6-9.5 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.8-3.5 3.7=74, 3.0/1189=44, 3.8/1751=37, 3.8/3327=34...(21) HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 4.5-7.7 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.1-9.3 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.8-11.8 Violated in 3 structures by 0.02 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 565/2.1=81, 563/2.1=70, 3.0/4014=69, 4.0=62...(22) HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.6-5.8 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 4.8-6.2 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.6-8.6 Violated in 20 structures by 0.59 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.0-3.6 565=91, 563/2.1=46, 933/2.1=42, 2.9/3991=28...(23) HA ARG 123 + QD2 LEU 122 OK 51 90 68 83 2.2-6.0 3.0/3992=24, 3.6/3079=16, 5.4/565=14, ~3989=14...(18) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 5.2-8.4 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.4-10.8 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 8.5-11.6 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.7-5.3 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.8-7.7 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA2 GLY 57 far 0 93 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 5.7-8.7 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 5.9-7.5 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 95 97 100 97 4.7-5.4 41/42=88, 2068/46=75, 7.6/979=12 HA LEU 96 - HA PRO 58 far 11 71 15 - 5.9-7.1 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 54 + HA PRO 58 OK 58 90 73 88 4.9-5.4 2183/46=61, 2184/42=42, 2185/5.8=26, 1603/1605=17...(6) HD2 PRO 97 - HA PRO 58 far 0 100 0 - 6.4-7.6 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 10 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.7 2.3=100 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 4.2-20.5 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.7-7.2 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.9-8.2 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.5-8.0 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 8.8-12.5 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 9.0-10.2 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 9.4-10.8 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.0-8.9 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.5-9.2 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.8 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 8.9-9.9 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 7.9-17.0 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HD2 PRO 58 far 12 100 13 - 4.3-6.8 HB VAL 119 - HD2 PRO 58 far 10 98 10 - 4.0-5.7 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 0 100 0 - 5.8-6.8 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 QD ARG 74 - HA PRO 75 far 7 89 8 - 4.6-7.3 HD3 ARG 70 - HA PRO 75 far 5 93 5 - 5.6-10.5 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 20 structures by 0.35 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 98 99 100 100 2.1-4.2 2.5/2688=57, 2.5/2678=54, 2583=47, 2573/8315=46...(14) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.4-6.3 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.9-9.0 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 + HA PRO 109 OK 54 92 70 84 4.8-6.1 6.0=45, 7.3/3693=26, 8.1/3711=18, 3644/7.9=18...(8) HG LEU 89 - HA PRO 109 far 0 89 0 - 7.0-9.3 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 98 99 100 99 4.7-4.7 5.3=47, 567/3804=45, 8213/3746=43, 3837/3745=41...(16) HA LEU 62 - HA PRO 112 far 0 71 0 - 5.8-7.3 HA GLU 81 - HA PRO 112 far 0 65 0 - 6.6-8.9 HA ARG 66 - HA PRO 112 far 0 99 0 - 7.7-9.6 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.8-8.1 HA VAL 104 - HA PRO 112 far 0 98 0 - 8.7-10.2 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LEU 93 - HA PRO 112 far 12 78 15 - 4.5-7.6 HB3 PRO 109 - HA PRO 112 far 2 78 3 - 4.6-5.5 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.7-6.6 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.8-7.5 QB ALA 61 - HA PRO 112 far 0 92 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 8.8-10.5 HG LEU 87 - HA PRO 112 far 0 95 0 - 9.0-11.9 HG LEU 84 - HA PRO 112 far 0 100 0 - 9.5-11.5 Violated in 19 structures by 0.01 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 4.5-5.6 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.3-8.1 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.9-8.0 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 7.8-11.3 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 8.1-9.9 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 5.4-6.6 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.8-7.1 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 7.2-9.4 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.3-9.1 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 8.4-10.1 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.5-6.5 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 6.6-8.6 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.8-9.0 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 8.3-9.4 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 8.9-10.8 HB3 SER 79 - HG2 PRO 112 far 0 89 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=98, 3744/3776=60, 3746/3747=38, 3743/3777=34...(10) HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.8-6.6 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 6.4-8.0 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 7.2-8.8 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 8.2-10.4 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 8.3-10.2 Violated in 20 structures by 0.19 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.4-14.2 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.5-10.0 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 7.7-19.2 HB VAL 104 - HA PRO 126 far 0 90 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 - HA PRO 126 poor 8 98 23 36 4.7-5.1 6.0=29, ~1453=9 QB GLU 99 - HA PRO 126 far 4 78 5 - 2.4-12.5 HB2 GLN 101 - HA PRO 126 far 0 97 0 - 9.2-18.4 HG3 GLN 101 - HA PRO 126 far 0 92 0 - 9.3-20.0 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.4-4.9 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 3.4-12.9 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-7.0 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 6.8-16.1 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 11 90 13 - 3.5-6.7 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.1-6.3 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 5.5-9.2 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.3-8.5 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 7.5-9.0 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 9.1-11.2 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 9.2-12.8 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.2-11.5 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 QA GLY 128 - HA PRO 98 far 0 100 0 - 6.6-20.2 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.69: * HG3 PRO 98 + HA PRO 98 OK 69 100 100 69 3.9-4.0 3.8=62, 3403/4.5=12, 7.5/3435=8 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.6-6.9 QB GLN 105 - HA PRO 98 far 0 99 0 - 7.3-8.3 Violated in 20 structures by 0.72 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-9.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.8-9.6 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.2-10.8 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.5-20.0 QB GLU 54 - HA PRO 98 far 0 60 0 - 9.8-11.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 3 structures by 0.02 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 5.3-7.6 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.7-5.9 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 7.9-9.7 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.2-9.1 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 8.5-18.3 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 8.2-13.4 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.3-2.5 2.5=100 HA GLU 54 - HA PRO 97 far 0 95 0 - 7.8-10.2 QA GLY 128 - HA PRO 97 far 0 83 0 - 7.8-20.5 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.6-11.3 QD ARG 124 - HA PRO 97 far 0 92 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 + HA PRO 97 OK 95 97 100 98 5.8-6.1 3.2/1190=76, ~3444=47, ~3445=45, 7.5=39...(7) HB2 GLN 101 + HA PRO 97 OK 47 78 83 73 4.2-6.7 3506/6.4=35, 3507/6.4=31, 1184/5.7=21, 3316/6.1=15 HG3 GLN 101 - HA PRO 97 poor 19 87 25 87 4.1-7.2 4101/5.7=41, 4092/6.4=40, 4090/6.1=33, 4094/4.5=27...(7) QB GLU 54 - HA PRO 97 far 0 89 0 - 6.8-8.4 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 7.5-17.8 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.4-4.5 4.6=100 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 9.5-12.2 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 QG GLU 54 + HA PRO 97 OK 30 83 75 49 5.0-9.6 3380/3.6=23, 2188/3.6=20, 3344/4.8=16 QG GLU 125 - HA PRO 97 far 4 83 5 - 5.9-16.2 HB VAL 119 - HA PRO 97 far 0 93 0 - 8.4-11.2 HB2 PRO 126 - HA PRO 97 far 0 63 0 - 10.0-20.7 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.93: * HD3 ARG 44 + HA ARG 44 OK 90 100 93 97 4.3-5.5 5.2=65, 706/3.0=53, ~705=38, ~709=32...(10) HB2 CYS 69 + HA ARG 44 OK 31 99 80 39 3.3-6.9 312/1843=11, 1813/3.0=11, 246/1843=7, 6.0/1152=6...(7) HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.5-9.4 Violated in 2 structures by 0.03 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 4.4-5.2 5.2=100 QD ARG 74 - HA ARG 44 far 0 96 0 - 7.5-10.2 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 9.2-11.4 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 9.6-12.3 Violated in 1 structures by 0.01 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 QD1 LEU 73 - HA ARG 44 far 7 93 8 - 5.1-7.5 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 + HA ARG 44 OK 21 95 58 39 2.3-6.3 2524/1843=16, 3.1/2497=12, 3.1/2507=9, 6.0/1149=9 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-3.6 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-3.2 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 2 out of 7 assignments used, quality = 0.89: * HA ARG 46 + QD ARG 46 OK 85 100 95 90 3.1-4.3 53=51, 2.9/661=45, ~664=27, ~1961=24...(6) HA ILE 100 + QD ARG 103 OK 24 53 55 84 2.0-5.0 3548/2.5=33, 4005/4007=24, 3455/3.3=23, 3549/2.5=18...(13) QA GLY 127 - QD ARG 103 far 4 90 5 - 3.2-14.6 QA GLY 106 - QD ARG 103 far 4 55 8 - 4.0-7.3 HA GLN 71 - QD ARG 46 far 0 100 0 - 5.6-10.0 QA GLY 121 - QD ARG 103 far 0 97 0 - 5.9-9.2 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.8-9.0 Violated in 6 structures by 0.02 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 1.9-3.8 1185=91, 744/3.0=50, 2.5/1350=35, ~747=34...(8) Violated in 2 structures by 0.00 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 5.7-9.0 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.1-8.7 HG LEU 86 - HA ARG 48 far 0 76 0 - 8.5-13.1 QB LEU 84 - HA ARG 48 far 0 65 0 - 8.7-10.6 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-3.1 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.5-6.8 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.5-8.1 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.3-9.3 QB ALA 43 - HA ARG 48 far 0 98 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-3.1 3.4=100 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-3.8 1173=100, 3.0/744=53, 1350/2.5=38, ~747=36...(8) HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + HA ARG 70 OK 91 93 98 100 2.0-4.3 2688=73, 1.8/2687=64, 8315/2996=60, 2704/314=40...(12) * HD3 ARG 70 + HA ARG 70 OK 70 100 70 100 2.1-5.1 1.8/214=77, 3.0/1195=60, 3.0/213=52, 5.2=41...(14) HD2 ARG 44 - HA ARG 70 far 0 85 0 - 9.6-12.3 Violated in 3 structures by 0.02 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.1-4.1 1195=100, 2.5/2581=88, 213/1.8=65, 214/3.0=57...(14) Violated in 2 structures by 0.04 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-4.1 1193=96, 2581/2.5=87, 1.8/213=64, 3.0/214=56...(14) QE MET 83 - HA ARG 70 poor 12 60 20 - 4.1-5.8 ?HB3 LEU 73 - HA ARG 70 poor 12 29 40 - 2.8-6.4 QD LYS 80 - HA ARG 70 far 7 100 8 - 4.0-8.8 QB LEU 84 - HA ARG 70 far 7 97 8 - 4.3-7.3 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.0-12.6 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 9.3-12.4 Violated in 2 structures by 0.05 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-3.7 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 1.9-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.3-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.5-5.3 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 6.8-11.9 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 5.2-7.7 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 6.1-12.2 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.0-8.3 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.6 4034=91, 1.8/1232=72, 2.5/1235=48, 4044/3.0=43...(14) HB ILE 100 + HA ARG 123 OK 55 99 95 59 2.9-4.4 3.2/3484=29, ~4039=19, 2.1/4021=10, ~1302=6...(9) HB2 LEU 122 - HA ARG 123 poor 14 68 20 - 4.1-5.8 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.6-6.3 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 4.8-7.6 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.5 4033=80, 1.8/4034=66, 2.5/1235=46, 4043/3.0=41...(13) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 5.1-7.8 Violated in 1 structures by 0.01 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-4.1 1232/2.5=77, 4034/2.5=74, 4.4=73, 3.0/612=47...(14) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.1-7.4 HA ALA 61 - QD ARG 123 far 0 97 0 - 9.0-10.5 Violated in 14 structures by 0.07 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 5.8-7.1 HB ILE 100 - HA ARG 124 far 0 90 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.4-4.3 574=94, 573/2.1=92, 3.0/4051=88, 3.0/4052=86...(8) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.3-4.2 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.93: * QG ARG 74 + HA ARG 74 OK 93 100 100 93 2.0-3.4 3.4=80, 2.1/2653=40, ~1270=22, ~994=14...(6) QB ALA 43 - HA ARG 74 far 0 76 0 - 6.8-8.3 QG ARG 66 - HA ARG 74 far 0 100 0 - 7.0-9.7 Violated in 6 structures by 0.06 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.2 3.2=100 QE MET 83 - QD ARG 74 far 4 73 5 - 3.9-6.5 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 6.5-12.5 HG LEU 84 - QD ARG 74 far 0 81 0 - 6.7-9.7 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.1-11.4 HG LEU 86 - QD ARG 74 far 0 99 0 - 9.1-14.0 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.5-12.0 Violated in 1 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ARG 74 + QD ARG 74 OK 97 100 100 97 2.0-3.3 3.2=91, 3.0/2653=33, ~1265=22, 3.9/994=21...(8) QB ARG 46 - QD ARG 74 far 0 100 0 - 8.6-11.7 Violated in 1 structures by 0.01 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-4.2 3636=91, 1.8/3635=83, 3641/3.0=67, ~3644=44...(9) HD3 ARG 108 - HA GLN 107 far 6 61 10 - 2.4-7.9 Violated in 5 structures by 0.02 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-4.0 3635=100, 1.8/1273=88, 3644/3.0=80, 3642/3.0=77...(9) HD2 ARG 108 - HA GLN 107 far 8 61 13 - 2.5-7.4 QD ARG 103 - HA GLN 107 far 2 33 5 - 5.0-8.8 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.5-7.3 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 8.1-11.5 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 108 + HA GLN 107 OK 32 61 75 71 4.1-5.9 3647=28, 1.8/3648=24, ~468=13, 3642/8.2=11...(8) HG LEU 89 - HA ARG 108 far 0 78 0 - 6.7-10.0 QB GLN 91 - HA ALA 61 far 0 46 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 44 92 58 84 4.2-4.9 ~501=29, 5.7=28, ~3706=25, ~1247=23...(10) HB2 ARG 108 + HA GLN 107 OK 21 61 53 67 3.9-5.7 3648=24, 1.8/3647=22, ~468=11, 3644/8.2=9...(10) HB3 GLU 53 - HA ALA 61 far 1 42 3 - 4.5-7.5 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-5.8 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 5.9-9.8 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.2-7.8 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-3.4 3.4=100 QG ARG 108 - HA GLN 107 poor 14 61 23 - 3.2-6.1 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.7-5.0 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.0-11.8 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.3-10.1 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.0-10.3 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.2-6.7 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.4-5.2 1292=100, 184/1.8=90, 3.0/2439=76, ~940=64...(13) HA LEU 62 - HD3 ARG 66 far 15 85 18 - 5.3-8.5 HA GLU 113 - HD3 ARG 66 poor 8 100 30 25 4.4-9.1 3836/8212=16, 1290/1.8=8, 3845/2808=2 HA LYS 80 - HD3 ARG 66 far 5 97 5 - 5.8-10.0 HD3 PRO 112 - HD3 ARG 66 far 2 99 3 - 5.8-11.4 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 6.1-9.5 Violated in 2 structures by 0.01 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.7-5.2 184=100, 1292/1.8=86, 3.0/940=76, 3.6/949=63...(13) HA LEU 62 + HD2 ARG 66 OK 25 85 33 92 4.6-8.8 4.8/2422=56, 2369/8.8=21, 203/8.9=21, 211/940=21...(12) HA GLU 113 - HD2 ARG 66 poor 14 100 40 34 4.4-9.6 3837/2277=17, 8156/2268=12, 1289/1.8=6, 3845/2808=3 HA LYS 80 - HD2 ARG 66 far 7 97 8 - 5.1-9.8 HA LYS 80 - HD2 ARG 78 far 2 63 3 - 6.1-9.5 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 6.6-11.5 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.4-5.2 1.8/184=86, 1289=85, 2439/3.0=72, ~940=60...(13) HD3 ARG 66 - HA GLU 113 poor 14 58 25 - 4.4-9.1 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 6.1-7.2 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 6.4-8.0 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.0-8.2 Violated in 8 structures by 0.05 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.9-4.2 4.0=100 HB2 MET 83 - HA GLU 41 far 0 68 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-3.5 2203=100, 1.8/2204=72, 2219/2.9=53, 2220/3.6=40...(11) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 5.1-6.2 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.4 3.0=100 QB ARG 70 + HA GLU 67 OK 43 57 95 81 2.0-4.0 3.2/2593=27, 3.2/2591=24, 989/196=24, 2.5/2596=22...(8) QG PRO 75 - HA GLU 67 far 0 74 0 - 4.9-8.2 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 8.7-12.4 QB GLU 76 - HA GLU 67 far 0 81 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.99: * HG3 GLU 60 + HA GLU 60 OK 97 100 98 100 3.6-4.2 2226=89, 1.8/2227=69, 2239/3.0=40, ~138=31...(16) HG2 GLU 67 + HA GLU 67 OK 67 70 100 96 2.8-4.2 4.1=53, 1.8/191=51, 950/3.0=37, ~2468=25...(10) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 6.7-10.0 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 8.2-11.9 Violated in 15 structures by 0.04 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.8-4.1 1339=100, 159/1.8=66, 3.0/2335=64, 3.0/2334=64...(15) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.9-6.8 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.0-9.6 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 6.8-9.7 Violated in 5 structures by 0.15 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.6-3.9 159=100, 1339/1.8=80, 3.0/907=59, ~2335=39...(17) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.8-5.8 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 5.9-8.9 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 7.5-9.4 Violated in 11 structures by 0.12 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-4.1 1336=97, 1.8/159=65, 2335/3.0=63, 2334/3.0=63...(14) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.0-9.6 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.5-9.9 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 8.6-10.2 Violated in 5 structures by 0.15 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-3.0 3.0=86, 2335/1339=40, 910/3.0=39, 3.0/159=35...(15) QB GLU 67 + HA GLN 64 OK 63 85 100 75 2.0-3.1 2466=33, 2.5/2454=26, 2.5/2453=26, 3.3/214=23...(7) QG GLU 53 + HA TYR 52 OK 45 63 93 78 3.2-4.7 2093/3.6=29, 2084=24, 2088/3.7=19, 96/5.3=14...(9) HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.3-6.9 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 6.3-7.7 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 6.9-9.2 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.1-8.8 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.1-10.9 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 4.4-8.7 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 4.4-6.4 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.7-6.4 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 4.7-7.6 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.97: * HG3 GLN 71 + HA GLN 71 OK 93 100 98 96 2.3-3.9 1.8/1355=57, 3.9=50, 2628/2.9=41, 2626/3.6=27...(7) QG GLN 82 + HA GLN 82 OK 53 59 100 91 2.2-3.4 3.3=83, 1056/3.0=43, ~1354=3, 1052/6.3=3 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 9.1-11.7 QB GLU 90 - HA GLN 82 far 0 40 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 7 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.3-3.9 1348=64, 1355/1.8=61, 2.9/2628=44, 3.6/2626=29...(7) HA GLN 82 + QG GLN 82 OK 65 67 100 96 2.2-3.4 3.3=92, 3.0/1056=46, ~305=7, ~1348=4 HB3 SER 79 + QG GLN 82 OK 32 86 100 37 1.9-3.8 326/2934=31, 346/7.1=10 HB3 SER 111 - QG GLN 82 far 0 91 0 - 6.2-11.2 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.5-10.0 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 8.2-11.8 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.5-3.8 221=99, 2.9/271=58, 1348/1.8=53, 3.6/2622=34...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.3-9.5 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.1-10.7 Violated in 14 structures by 0.09 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 2 60 3 - 3.2-6.1 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 2 85 3 - 3.0-5.2 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.9-9.4 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 8.5-12.1 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 8.5-11.9 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.8-4.2 4.1=93, 191/1.8=85, 3.0/950=65, 3.6/2477=41...(11) HA GLU 60 - HG2 GLU 67 far 0 97 0 - 6.7-10.0 Violated in 1 structures by 0.01 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.0-3.6 191=100, 1363/1.8=77, 3.0/2468=59, ~950=42...(11) HA GLU 60 - HG3 GLU 67 far 0 97 0 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.7-3.0 3.0=96, 3.0/2250=41, 135/138=38, 3.6/891=33...(17) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 4.5-6.5 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.0-7.3 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.6-7.7 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.0-8.9 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.3-8.3 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.4-3.7 2907=95, 1.8/2906=49, 1051/3.0=42, 1058/3.6=40...(14) HG3 GLU 113 - HA GLU 81 far 17 100 18 - 3.6-7.6 HB2 MET 83 - HA GLU 81 far 0 100 0 - 6.0-7.5 Violated in 20 structures by 0.22 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.50: HB2 PHE 92 + HA LEU 89 OK 50 56 100 89 2.5-3.4 4.0/2935=37, 2.4/3192=33, 473/3.0=31, ~468=29...(8) HA CYS 69 - HA GLN 71 far 0 56 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 100 100 99 3.6-3.7 326/1.8=83, 4.0=77, 3.0/3037=52, ~1085=37...(8) Violated in 19 structures by 0.05 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.6-3.8 326=100, 1389/1.8=70, 3.0/1085=48, ~3037=30 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 5.9-8.8 HA GLU 114 - HG2 GLU 81 far 0 56 0 - 9.1-12.6 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 9.8-13.3 Violated in 20 structures by 0.21 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 7.9-11.5 Violated in 20 structures by 4.77 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.2-3.9 3.9=100 HA PHE 92 + HG2 GLN 91 OK 71 76 100 93 3.6-5.7 3229/8296=51, 3230/3213=42, 6.6=42, 380/2.5=31...(8) HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.6-9.4 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 7.2-9.3 Violated in 20 structures by 2.98 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.5-3.6 3.9=100 HA PHE 92 + HG3 GLN 91 OK 26 76 35 96 3.2-6.3 3229/3216=46, 3230/3215=44, 6.6=41, 6.3/1155=36...(8) HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.5-10.6 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 HIS 51 + HA GLN 91 far 0 90 0 - 8.0-9.1 HB3 CYS 49 + HA GLN 91 far 0 99 0 - 8.3-10.1 Violated in 20 structures by 2.41 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 3.3-3.3 416=97, 3.6/243=38, 3.0/1192=29, 2034/1613=26...(11) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.9-5.1 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.6-8.3 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 9.6-12.7 Violated in 17 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.9 3.3=100 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.9-5.3 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.8-9.1 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.4-10.4 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 7.5-9.8 HA PRO 112 - QG GLN 105 far 0 99 0 - 7.8-10.7 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.4-11.6 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.5-19.4 HA PHE 92 - QG GLN 105 far 0 85 0 - 9.2-10.9 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.3-13.1 HA GLN 91 - QG GLN 105 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-2.7 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 5.1-6.4 HA LEU 122 - QG GLN 107 far 0 89 0 - 6.1-8.0 HA ARG 123 - QG GLN 107 far 0 100 0 - 8.6-11.2 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-2.2 492=99, 1431/1.8=82, 2.9/1266=50, 3.6/3817=40...(20) HA LEU 62 - HG2 GLU 113 far 0 89 0 - 4.8-7.5 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 5.9-7.5 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 6.8-8.4 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.9-3.4 491=98, 1429/1.8=62, 3.0/3851=59, 2.9/1267=48...(18) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.6-8.3 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 6.0-9.7 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 6.2-9.0 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 6.9-11.5 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 9.8-11.2 Violated in 4 structures by 0.03 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 4.7-7.8 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.6-6.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.8-7.3 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 6.1-9.8 HA2 GLY 110 - HB3 GLU 81 far 0 32 0 - 6.4-10.9 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 6.6-8.4 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 7.1-9.8 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 7.4-10.6 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 7.9-10.6 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 8.6-11.1 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 8.9-10.5 HA LYS 80 - HB3 GLU 113 far 0 99 0 - 9.2-12.5 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.5-4.1 504=100, 502/1.8=77, 3.0/3869=53, 3.6/3870=36...(9) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 7.0-9.7 Violated in 20 structures by 0.52 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.8-4.1 502=100, 504/1.8=76, 3.0/3864=42, 3.6/3865=35...(11) HD2 PRO 58 - QG GLU 54 far 5 99 5 - 4.3-6.8 HA LEU 96 - QG GLU 54 far 0 79 0 - 4.6-8.1 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.4-7.7 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 7.1-10.9 Violated in 10 structures by 0.09 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.3-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 6.9-13.9 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 6.7-12.3 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.7-11.7 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.9-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, ~606=50...(7) QB GLU 99 - HA GLU 125 lone 0 95 25 1 4.1-11.0 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 7.1-15.9 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 8.4-12.6 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 6.6-12.0 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 4.7-6.0 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 6.2-7.3 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 67 + QB ARG 70 OK 51 64 100 79 2.0-4.0 2593/3.2=26, 2596/2.5=22, 2481/4.0=21, 2591/3.2=19...(8) HA THR 56 - HB2 GLU 53 far 0 83 0 - 4.1-7.7 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.2-8.8 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HB ILE 100 - HA ALA 117 far 0 70 0 - 9.4-10.5 HB ILE 100 - HA GLU 53 far 0 73 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 99 2.0-2.2 1521=95, 2.0/1522=30, 1497/3.0=24, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.5 1530=83, 1521/3.0=82, 1497/1.8=74, 2.0/1483=53...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB2 ASP 37 far 0 78 0 - 9.0-14.7 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.6-5.0 2.0/1476=92, 1498/1.8=87, ~1497=71, ~1475=67...(11) HB3 PRO 38 - HB3 ASP 37 far 17 99 18 - 5.3-6.8 HB2 GLU 41 - HB3 ASP 37 far 2 81 3 - 5.0-11.8 Violated in 2 structures by 0.02 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 9 95 10 - 2.9-10.5 Violated in 19 structures by 3.76 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.95: HA ALA 117 + HB3 ASP 120 OK 95 97 100 98 2.8-4.1 3900/1.8=71, 3899=53, 2.1/1487=50, ~1490=34...(7) HA2 GLY 57 - HB3 ASP 120 far 0 76 0 - 6.2-7.4 Violated in 3 structures by 0.05 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.89: HG2 PRO 58 + HB3 ASP 120 OK 89 96 100 93 3.6-4.2 1489/1.8=74, 1317/1493=35, 1536=30, 805/1494=22...(6) HB VAL 119 - HB3 ASP 120 far 0 81 0 - 5.4-6.7 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.7-10.3 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 9.6-12.8 Violated in 6 structures by 0.05 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 117 + HB3 ASP 120 OK 97 100 98 100 4.2-5.2 2.1/1485=88, 1490/1.8=75, ~3900=62, ~1492=60...(9) Violated in 17 structures by 0.25 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 119 + HB3 ASP 120 OK 95 96 100 100 3.9-5.0 1491/1.8=76, 806/1494=74, 1761/3.0=72, 3978/1323=38...(10) Violated in 2 structures by 0.03 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.91: HG2 PRO 58 + HB2 ASP 120 OK 91 99 100 91 1.9-2.9 1486/1.8=75, 1317/1495=39, 805/1496=24, 1755/1491=19 HB VAL 119 - HB2 ASP 120 far 16 90 18 - 4.2-5.8 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.9-9.5 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.3-11.6 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.0-5.1 2.1/3900=90, 1487/1.8=80, ~1485=64, ~3899=62...(8) HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 8.6-12.0 Violated in 17 structures by 0.31 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.8-4.0 1488/1.8=83, 1761/3.0=76, 3981/1496=73, 3957=43...(11) Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.3-3.7 3900=97, 1485/1.8=75, 2.1/1490=50, ~1487=37...(9) HA2 GLY 57 - HB2 ASP 120 far 0 76 0 - 5.2-6.5 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.2-10.6 HA THR 56 - HB2 ASP 120 far 0 78 0 - 9.5-11.1 Violated in 1 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H GLY 121 + HB3 ASP 120 OK 100 100 100 100 2.6-3.1 1495/1.8=74, 4.3=71, 597/1494=63, 592/1323=37...(10) H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.97: H ASP 120 + HB3 ASP 120 OK 97 99 100 98 2.6-3.2 804/1.8=73, 4.0=53, 597/1493=38, 806/1488=24...(12) Violated in 1 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 3.2-3.9 1493/1.8=75, 4.3=72, 597/1496=60, 1317/1489=36...(10) H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.5-9.6 H VAL 104 - HB2 ASP 120 far 0 100 0 - 9.9-11.3 Violated in 2 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 99 2.1-2.5 1494/1.8=73, 804=65, 597/1495=39, 625/3900=34...(12) Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.2 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=58...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.6 2.0/1497=87, 1483/1.8=69, ~1476=61, ~1530=59...(11) HB3 PRO 38 - HB2 ASP 37 far 10 99 10 - 5.2-6.6 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 5.8-11.7 Violated in 8 structures by 0.04 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 1.9-3.3 1555=96, 1.8/1556=79, 1506/1.8=70, 641/3.0=48...(17) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.98: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.1-5.3 2.3/1556=97, 2.3/1501=95, ~1557=71, ~1505=70...(19) HB2 PRO 38 + HA2 GLY 39 OK 57 96 60 100 5.4-6.1 1.8/1503=82, 5.4=69, ~1509=51, 1517/1504=50...(13) Violated in 2 structures by 0.01 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 38 + HA2 GLY 39 OK 100 100 100 100 3.7-4.9 1509/1.8=65, 5.4=63, ~640=41, 2.2/803=35...(14) HB2 GLU 41 - HA2 GLY 39 far 7 68 10 - 5.1-7.4 Violated in 8 structures by 0.09 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 42 + HA2 GLY 39 OK 96 100 98 98 4.2-5.2 1510/1.8=72, 646/3.0=57, 1526/5.7=37, 1517/5.4=35...(9) Violated in 19 structures by 0.37 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.6-3.5 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=47...(17) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 1.9-3.6 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(15) Violated in 11 structures by 0.02 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.7-5.2 2.9/1505=91, 2.9/1506=91, 1511/1.8=77, 5.5=75...(16) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.5-9.4 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.4-11.9 Violated in 18 structures by 0.14 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-5.6 2.3/1505=95, 2.3/1506=95, ~1556=76, ~1501=72...(17) HB2 PRO 38 + HA3 GLY 39 OK 40 100 40 100 5.4-6.4 5.4=72, 1.8/1509=69, ~1503=63, 1517/1510=51...(13) Violated in 12 structures by 0.13 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.94: HB3 PRO 38 + HA3 GLY 39 OK 92 100 93 100 3.8-5.4 1503/1.8=74, 5.4=57, ~640=38, ~1534=32...(14) HG3 PRO 40 + HA3 GLY 39 OK 24 60 40 100 4.4-5.7 2.3/1505=89, 2.3/1506=89, ~1556=67, ~1501=63...(17) HB2 GLU 41 - HA3 GLY 39 far 4 57 8 - 5.2-7.5 Violated in 4 structures by 0.01 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + HA3 GLY 39 OK 99 100 100 99 3.5-4.7 1504/1.8=83, 646/3.0=62, 1526/5.7=41, 1517/5.4=38...(9) Violated in 2 structures by 0.01 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-5.0 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 5.5=81...(18) HB3 TRP 72 - HA2 GLY 39 far 2 87 3 - 5.7-9.0 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.89: QB ALA 42 + HB2 PRO 38 OK 89 99 93 97 2.5-5.7 1526/2.2=84, 646/3.9=49, 1504/5.4=36, 1510/5.4=35...(6) Violated in 12 structures by 0.21 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 9.1-15.8 Violated in 20 structures by 8.02 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 2 out of 7 assignments used, quality = 0.99: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 76 87 98 90 2.0-3.7 3177/2266=22, ~1129=19, ~3787=18, ~3813=17...(15) HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.6-7.5 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 6.9-8.6 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.3-8.4 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.4-8.0 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 8.8-10.6 Violated in 3 structures by 0.02 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-2.2 1475=100, 1522/2.0=32, 3.0/1497=25, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.9-4.1 1475/2.0=95, 4.8/3=39, 5.2=38, ~1497=33...(11) Violated in 20 structures by 0.22 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.5-11.3 HA LEU 87 - HG LEU 68 far 0 61 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 5 90 5 - 3.2-5.7 QD PRO 38 - HG LEU 68 far 0 99 0 - 9.1-15.8 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLN 64 - HG LEU 68 far 6 79 8 - 3.3-6.9 HG3 GLU 67 - HG LEU 68 far 5 97 5 - 2.3-7.8 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 5.7-8.5 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.83: QB ALA 42 + QG PRO 38 OK 83 100 98 85 1.8-4.7 1517/2.2=55, 646/4.8=30, 1504/5.7=25, 1510/5.7=24 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.8-12.1 Violated in 2 structures by 0.08 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 8 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.1-11.3 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 6.4-10.9 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 6.7-12.5 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.8-9.8 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 8.5-15.8 HB3 LYS 80 - HG LEU 68 far 0 64 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 12 assignments used, quality = 0.00: QB ALA 43 + QG PRO 38 far 7 100 8 - 3.5-7.7 QB ALA 43 + HG LEU 68 far 7 99 8 - 4.4-7.9 HG LEU 45 + QG PRO 38 far 0 100 0 - 5.4-11.4 QG ARG 66 + HG LEU 68 far 0 79 0 - 5.8-8.7 QG ARG 48 + HG LEU 68 far 0 98 0 - 6.1-10.6 HG LEU 45 + HG LEU 68 far 0 99 0 - 7.7-13.0 QG ARG 48 + QG PRO 38 far 0 99 0 - 8.3-13.1 QG ARG 74 + QG PRO 38 far 0 68 0 - 8.3-12.7 QB ALA 95 + HG LEU 68 far 0 99 0 - 8.5-11.0 HG2 LYS 80 + HG LEU 68 far 0 96 0 - 9.1-16.9 QG ARG 74 + HG LEU 68 far 0 66 0 - 9.1-12.2 Violated in 20 structures by 1.04 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.2 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=67...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.5 1476=91, 3.0/1475=87, 1.8/1497=83, 1483/2.0=54...(7) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 5.7-10.1 HG LEU 68 - QD PRO 38 far 0 99 0 - 9.1-15.8 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.7-3.4 5.0=85, 645/2.0=57, 643/1476=49, 642/4.4=48...(13) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 40 far 9 60 15 - 2.2-6.1 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.0-12.1 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 58 OK 72 81 100 89 3.6-4.2 1.8/1489=55, 1486=49, 4.3/1317=28, 1494/805=19...(6) HB3 TRP 72 - HG2 PRO 40 far 13 73 18 - 2.1-6.5 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 11 73 15 - 3.4-7.2 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.9-7.0 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 7.2-13.0 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 7.4-10.6 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.7 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 5.6-22.0 HD2 PRO 126 - HG3 PRO 98 far 0 35 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 40 + HG3 PRO 40 OK 98 99 100 99 3.9-4.0 3.8=93, 1547/1.8=71, 51/222=44, 3.5/1562=38 Violated in 20 structures by 0.26 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=99, 1546/1.8=76, 51/221=42, 3.5/1566=21...(6) Violated in 20 structures by 0.02 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 37 + HD3 PRO 40 poor 19 76 25 - 4.4-9.3 HB3 TRP 72 + HD3 PRO 40 far 12 99 13 - 4.2-8.0 Violated in 20 structures by 1.22 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 5.4-8.3 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HD2 PRO 40 far 5 99 5 - 4.8-8.0 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.9-9.5 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 7.6-8.5 Violated in 20 structures by 1.80 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 10 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 + HD2 PRO 126 OK 24 48 70 70 1.9-4.8 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 4.4-4.7 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 4.8-15.9 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 5.7-10.2 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.0-8.7 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 8.1-14.9 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 8.6-14.2 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.0-14.4 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.6 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(15) Violated in 8 structures by 0.02 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.3 1501=100, 1556/1.8=80, 1.8/1554=72, 3.0/641=49...(17) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.0-8.4 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.2-3.0 3.7=65, 1.8/1557=63, 1501/1.8=62, ~1506=39...(18) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.6-6.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.2-8.6 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.6-3.5 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(17) HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.2-16.3 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 8.5-11.2 Violated in 2 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.9 1560/1.8=79, 1562/2.3=74, 5.6=59, 1566/2.3=36...(12) H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.6-4.5 641=98, 3.0/1501=85, 3.0/1554=84, 1561/1.8=79...(17) Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.9 1558/1.8=79, 1562/2.3=74, 5.6=60, 1566/2.3=36...(12) H ARG 124 - HD2 PRO 126 far 6 48 13 - 4.8-7.4 H GLY 121 - HD2 PRO 126 far 0 68 0 - 6.4-14.4 H ARG 124 - HD3 PRO 98 far 0 68 0 - 7.7-13.0 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.0-9.2 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.7-5.1 641/1.8=93, 4.8=91, 3.0/1556=89, 3.0/1557=85...(18) Violated in 18 structures by 0.13 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 2.2-4.2 5.0=76, 3.5/1546=71, 1558/2.3=70, 1560/2.3=69...(11) H LEU 73 - HG3 PRO 40 far 0 83 0 - 5.9-7.5 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 98 far 0 58 0 - 5.6-7.1 H GLY 127 + HG3 PRO 98 far 0 47 0 - 8.5-20.8 Violated in 20 structures by 2.34 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.2-3.8 1562/1.8=73, 5.0=69, 3.5/1547=67, 1558/2.3=60...(13) H GLY 121 + HG2 PRO 58 OK 97 99 98 100 4.7-5.3 1317=100, 1495/1489=57, 1493/1486=53, 597/805=36...(6) H LEU 73 - HG2 PRO 40 far 3 68 5 - 5.3-7.6 H ALA 115 - HG2 PRO 58 far 0 83 0 - 8.1-9.2 H VAL 104 - HG2 PRO 58 far 0 99 0 - 9.0-10.3 H ARG 70 - HG2 PRO 40 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.7-4.4 221/2.2=94, 51/2.2=91, 222/2.2=83, 52/5.1=42...(11) Violated in 1 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.0-3.4 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.7-11.3 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 9.7-17.6 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.9-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.2-4.2 4.0=100 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.99: H ARG 46 + HA ALA 43 OK 98 100 100 98 3.1-3.9 664/1584=64, 127/3.6=47, 668/1582=37, ~1627=32...(10) H ARG 46 + HA ALA 42 OK 56 95 63 94 4.0-5.4 665/1583=59, 669/1948=49, 126/680=28, 127/6.8=19...(8) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 80 83 100 96 3.4-3.6 3.6=73, 698/2.1=59, 1654/5.0=24, 129/5.4=15...(13) HE21 GLN 71 - HA ALA 43 far 5 97 5 - 3.1-8.5 H ALA 42 - HA ALA 43 far 0 100 0 - 5.0-5.4 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 7.3-13.1 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.95: H LEU 45 + HA ALA 43 OK 80 87 98 95 3.9-5.0 124/3.6=51, 680=43, 684/1584=42, 126/1576=33...(10) H LEU 45 + HA ALA 42 OK 77 79 100 97 3.2-4.2 685/1583=54, 4.4/1948=51, 680=44, 130/5.4=27...(11) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.91: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.4-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 65 66 100 99 4.1-4.7 121/3.6=64, 579/2.9=63, 134=46, 716/5.0=45...(12) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.95: QD ARG 46 + HA ALA 43 OK 83 84 100 98 1.9-3.4 2.2/1584=77, ~1627=51, 694/3.0=43, 712/3.6=38...(7) QD ARG 46 + HA ALA 42 OK 68 92 88 85 3.4-5.9 694/3.6=39, 1797/2.1=38, 682/680=19, 712/6.8=18...(7) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.0-11.4 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.2-11.5 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 45 + HA ALA 42 OK 91 94 98 100 1.9-4.3 1948=98, 3.1/1583=52, 1951/2.9=27, 688/680=21...(9) QD1 LEU 45 - HA ALA 43 far 5 99 5 - 3.8-6.8 Violated in 2 structures by 0.06 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.68: QD2 LEU 68 + HA ALA 43 OK 68 100 70 97 4.0-7.8 2504/2.1=90, 2505/1584=58, 668/1576=29, 2507/5.4=8 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 7.1-10.1 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.5-11.4 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 7.6-11.4 Violated in 13 structures by 0.74 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.77: HB2 LEU 45 + HA ALA 42 OK 77 95 98 83 1.9-4.4 3.1/1948=59, 685/680=24, 665/1576=16, 3.0/36=16...(7) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.6-6.6 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.6-9.1 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.7-8.6 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 8.3-11.1 QB LEU 84 - HA ALA 43 far 0 100 0 - 9.8-12.7 Violated in 2 structures by 0.05 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.89: QB ARG 46 + HA ALA 43 OK 89 99 100 91 1.9-3.5 1627/2.1=50, 2505/1582=33, 664/1576=29, 2.2/1580=25...(7) QB ARG 46 - HA ALA 42 far 5 93 5 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.53: HG2 GLU 41 + HA ALA 42 OK 53 66 100 80 4.1-4.9 ~701=44, 7.1=32, 734/6.2=26, 26/6.4=21 HB2 PRO 38 - HA ALA 42 far 8 63 13 - 4.1-8.0 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 6.0-11.5 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.1-8.8 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-8.9 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.1-8.9 Violated in 13 structures by 0.06 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: QQG VAL 104 + HA ALA 102 OK 100 100 100 100 4.0-4.5 1219/513=64, 4.7/1587=50, 3578/5.4=38, 1211/2.9=32...(20) QD1 ILE 100 - HA ALA 102 far 0 99 0 - 5.8-6.2 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.0-6.8 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.4-7.6 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.3-7.7 Violated in 9 structures by 0.05 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.95: QB GLN 105 + HA ALA 102 OK 95 99 100 96 2.6-3.5 1216/513=47, 2.1/1588=36, 4.0/496=28, 4.7/1586=27...(12) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 9.0-9.9 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.1-11.0 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.83: QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.6-5.0 2.1/1587=86, 1215/513=56, 2.3/496=56, 2.3/497=49...(12) HG2 GLN 101 + HA ALA 102 OK 30 100 30 100 3.4-6.1 ~4091=45, 3596/1586=45, 4097/2.1=38, ~4104=36...(18) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 7.0-8.0 Violated in 1 structures by 0.02 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.4-10.5 Violated in 20 structures by 5.57 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.79: HE21 GLN 105 + HA ALA 102 OK 79 99 80 100 3.4-7.0 496=99, 1.7/497=75, 4.0/1587=75, 1223/2.1=70...(13) Violated in 10 structures by 0.48 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.5-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 - HA ALA 102 far 7 92 8 - 3.7-5.2 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.7-3.9 513=98, 1216/1587=77, 1218/2.1=69, 1219/1586=59...(12) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 62 + QB ALA 61 OK 95 100 95 100 3.3-5.4 8215/8145=78, 888/882=75, 2.1/1596=75, 8216/8146=72...(18) Violated in 17 structures by 0.38 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.78: QD1 LEU 62 + QB ALA 61 OK 78 87 90 100 2.6-5.5 2.1/1595=74, 889/882=71, 6.0=42, 3.9/1603=36...(13) Violated in 10 structures by 0.32 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 2.8-4.7 2.1/1598=91, 2.1/1599=83, 281/277=68, 272/266=62...(13) Violated in 1 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 2.3-4.1 2.1/1599=60, 2.1/1597=51, 284/277=50, 271/266=49...(15) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 7.3-8.8 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 8.1-10.9 Violated in 6 structures by 0.10 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.53: HG LEU 65 + QB ALA 61 OK 53 83 65 99 3.3-6.2 2.1/1598=81, 2.1/1597=63, 283/277=36, 2375/1595=33...(9) QG2 VAL 119 - QB ALA 61 far 7 93 8 - 4.9-5.6 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.3-9.4 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.4-11.6 Violated in 10 structures by 0.65 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.96: QG2 THR 56 + QB ALA 61 OK 93 93 100 99 2.2-3.8 1768=68, 894/2.9=50, 236/233=40, 248/244=39...(15) HB3 LEU 62 + QB ALA 61 OK 43 89 53 93 4.0-5.3 4.0/882=45, 3.1/1596=38, 3.1/1595=38, 3.0/1603=28...(8) HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.1-8.7 Violated in 3 structures by 0.02 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QB ALA 61 far 0 97 0 - 5.7-6.9 QB ALA 115 + QB ALA 61 far 0 87 0 - 6.4-7.8 Violated in 20 structures by 2.47 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 2.0-3.5 2.1/1665=98, 3.9/233=78, 262/266=71, ~870=31...(10) Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 2 out of 8 assignments used, quality = 0.88: HA LEU 62 + QB ALA 61 OK 81 81 100 100 3.7-3.9 3.0/882=84, 4.9=66, 2368/1598=51, 3.9/1596=49...(15) HA GLU 54 + QB ALA 61 OK 40 60 78 86 4.8-5.5 2183/233=42, 2184/244=34, 979/1605=18, 7.6/1602=18...(8) HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.3-6.0 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 6.0-6.9 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.7-8.5 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.1-9.7 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 8.9-9.9 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.75: HA PHE 92 + QB ALA 61 OK 66 71 98 95 3.5-5.0 84/266=53, 3230/1598=47, 3240/277=38, 3228/1595=27...(9) HA GLN 59 + QB ALA 61 OK 26 96 28 100 5.1-5.6 877/882=75, 3.6/1671=62, 5.3/1605=45, 2196/1596=44...(15) HA PRO 112 - QB ALA 61 far 0 96 0 - 7.0-9.0 HA GLN 91 - QB ALA 61 far 0 100 0 - 7.1-8.6 Violated in 8 structures by 0.06 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 58 + QB ALA 61 OK 93 100 100 93 2.5-3.0 46/233=52, 42/244=43, 872/2.9=37, 875/882=30...(10) Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.59: HG3 GLU 60 + QB ALA 61 OK 59 63 98 97 3.5-5.0 3.0/1607=36, 5.1/1671=36, ~891=31, ~2252=30...(13) HB VAL 88 - QB ALA 61 far 0 100 0 - 6.7-9.9 QG GLU 99 - QB ALA 61 far 0 96 0 - 9.3-10.0 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 9.7-13.1 QG GLU 125 - QB ALA 61 far 0 78 0 - 9.9-15.3 Violated in 8 structures by 0.11 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 2 out of 7 assignments used, quality = 0.98: HB2 GLU 60 + QB ALA 61 OK 91 92 100 99 3.7-4.1 891/2.9=51, 3.0/1606=46, 2250/1671=41, ~2252=34...(16) QG GLU 53 + QB ALA 61 OK 81 96 95 89 2.1-4.6 2088/244=36, 2.5/8142=33, 2078/1768=30, 2087/233=28...(9) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 4.9-6.6 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.6-8.6 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.9-9.7 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.9-11.2 QG GLU 90 - QB ALA 61 far 0 100 0 - 9.9-11.6 Violated in 2 structures by 0.01 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.6-6.1 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 8.6-10.6 Violated in 20 structures by 1.75 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + QG2 ILE 100 far 0 100 0 - 4.6-5.0 Violated in 20 structures by 1.92 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 119 + QG2 ILE 100 far 0 63 0 - 4.1-4.8 Violated in 20 structures by 1.49 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.0-2.7 3.2=100 HB3 LEU 122 - QG2 ILE 100 poor 19 100 30 64 2.9-5.6 1327/1675=24, 423/3.2=14, ~4005=13, 429/2.1=10...(15) HB2 LEU 96 - QG2 ILE 100 far 2 65 3 - 3.7-6.0 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.6-4.2 1.8/3396=48, 3.0/1616=44, 3.0/1614=38, 2.3/3405=34...(29) QB GLU 99 + QG2 ILE 100 OK 91 92 100 99 3.2-3.5 2.1/1613=55, 2.5/2034=40, 4.0/1674=37, ~3457=28...(19) QB GLU 54 - QG2 ILE 100 far 12 95 13 - 3.6-5.4 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 4.5-9.6 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 4.6-7.1 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.0-6.5 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 99 1.7-1.9 3477/3.2=55, 3457/2.1=51, 3475/3.2=49, 3.4/2034=47...(15) QG GLU 125 - QG2 ILE 100 far 12 78 15 - 3.6-8.8 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 6.0-11.9 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 2.4-3.5 1.8/1616=70, 2728/3.0=68, 3378/2.1=58, 3327/3465=54...(32) QD ARG 103 + QG2 ILE 100 OK 26 100 30 85 3.3-6.4 3551/3.2=34, ~3548=28, ~3549=27, ~3455=21...(10) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 4.9-7.8 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.81: HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 3.5-4.2 1.8/1614=64, 1751/3465=62, 3.0/3396=52, ~2728=46...(29) HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 6.0-10.0 HA VAL 104 - QG2 ILE 100 far 0 100 0 - 6.7-7.3 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 6.8-8.2 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.4-10.8 Violated in 3 structures by 0.01 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.5-2.7 3.2=97, 2732/3.0=44, 3.0/1674=39, 2734/3.2=37...(29) HA PHE 92 - QG2 ILE 100 far 0 60 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 3.1-3.8 2.1/1619=75, 8208=65, 3.1/8139=48, 8213/1623=47...(21) Violated in 13 structures by 0.16 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + QB ALA 116 OK 99 99 100 100 1.6-2.1 8301=90, 2.1/1618=54, 3.1/8139=38, 3837/1623=31...(28) Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 2 out of 7 assignments used, quality = 0.98: HB3 PRO 58 + QB ALA 116 OK 97 100 98 100 1.8-3.7 2138=67, 2.3/1621=55, 1.8/2132=44, 2.3/1625=33...(21) QB GLN 59 + QB ALA 116 OK 51 57 93 97 2.0-4.2 2.5/1622=50, 2.5/2206=35, 3.2/840=33, 3.9/850=32...(13) HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.5-5.4 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.6-7.9 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 9.3-10.7 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 9.4-11.0 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.81: HG2 PRO 58 + QB ALA 116 OK 81 89 93 98 3.5-4.7 2.3/2138=59, 2.3/2132=49, 836/840=37, 3890/2.1=36...(15) HB VAL 119 - QB ALA 116 far 12 68 18 - 3.9-6.0 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 4.5-6.0 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.7-7.0 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.1-9.7 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 8.7-9.7 HG3 GLU 67 - QB ALA 116 far 0 97 0 - 8.8-12.8 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 8.9-12.3 Violated in 20 structures by 0.40 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.70: HG3 GLN 59 + QB ALA 116 OK 70 71 100 99 2.4-3.8 2.5/8137=71, 1.8/2206=50, 3.5/850=46, 3.5/856=44...(12) HG2 GLU 60 - QB ALA 116 far 0 87 0 - 5.7-8.6 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.8-8.8 QG GLN 105 - QB ALA 116 far 0 73 0 - 9.3-10.9 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 9.4-12.1 Violated in 14 structures by 0.11 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.90: HA GLU 113 + QB ALA 116 OK 90 92 100 98 2.5-3.3 3842=70, 8213/1618=38, 3837/1619=35, 2.9/1663=28...(11) HD3 PRO 58 - QB ALA 116 far 0 100 0 - 4.5-5.3 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.9-7.7 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.8-8.6 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.9-8.7 HA GLU 81 - QB ALA 116 far 0 83 0 - 8.1-10.0 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.7-9.9 HA ARG 66 - QB ALA 116 far 0 95 0 - 8.8-9.7 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.6-10.2 Violated in 3 structures by 0.01 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.8-3.9 3.0/1294=75, 2075=53, 868/856=37, ~1693=36...(10) HA GLU 60 - QB ALA 116 far 0 99 0 - 5.7-6.8 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 6.2-7.0 HA THR 56 - QB ALA 116 far 0 73 0 - 9.3-10.0 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.8-4.3 2.3/2138=89, 2.3/2132=81, 3.8/1621=70, 3.5/840=64...(17) Violated in 0 structures by 0.00 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QB ARG 66 + QB ALA 43 far 0 100 0 - 8.3-10.2 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.9-10.3 Violated in 20 structures by 4.64 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.71: QB ARG 46 + QB ALA 43 OK 71 73 100 97 3.3-4.4 1584/2.1=58, 2505/2504=56, 3.4/1653=41, ~694=22...(14) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.5-8.2 Violated in 18 structures by 0.33 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.68: QB GLN 71 + QB ALA 43 OK 68 97 100 71 1.8-3.4 2341/1652=39, 5.2/1632=27, 6.4/1630=15, 6.4/2633=15 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.3-6.8 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.2-8.8 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.8-11.2 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.8-11.1 Violated in 1 structures by 0.00 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + QB ALA 43 OK 90 93 100 96 3.6-3.9 3.0/716=58, 4.8=39, 3.0/1825=26, ~121=21...(15) HB3 TRP 72 + QB ALA 43 OK 88 90 98 99 1.8-4.3 3.0/1632=59, 1.8/1630=56, 2633=56, 3.9/223=44...(18) QB PRO 40 + QB ALA 43 OK 81 97 93 91 3.2-4.5 2.2/1631=69, 1567/223=33, ~740=25, 695/2.9=14...(11) Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.59: HB2 TRP 72 + QB ALA 43 OK 59 65 90 100 2.3-4.8 3.0/1632=76, 1.8/2633=75, 3.9/223=59, 3.9/1652=53...(12) HB2 PHE 47 - QB ALA 43 poor 18 81 23 - 4.4-6.7 Violated in 4 structures by 0.09 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.73: HA PRO 40 + QB ALA 43 OK 73 96 100 77 2.1-3.6 51/223=45, 740/2.9=39, 2.2/1629=20, ~695=8 Violated in 1 structures by 0.01 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.75: HA TRP 72 + QB ALA 43 OK 75 93 85 95 1.9-5.3 50/223=47, 3.0/1652=42, 3.0/1630=37, 3.0/2633=36...(10) Violated in 4 structures by 0.22 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.77: QD2 LEU 68 + QB ALA 43 OK 77 100 78 99 2.9-6.3 2504=87, 2505/1627=62, 1582/2.1=61, 2532/1653=31...(8) HG LEU 65 - QB ALA 43 far 0 99 0 - 9.4-11.5 Violated in 10 structures by 0.55 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 73 + QE MET 83 OK 95 100 95 100 1.6-4.2 2.1/1782=57, 2997/1636=56, 2.1/8122=50, 1921=33...(25) ?HB3 LEU 73 - QE MET 83 poor 7 39 53 35 2.1-5.0 1777/1782=11, 1915/1912=7, 755/8128=7, 237/2648=5...(8) HB3 ARG 44 - QE MET 83 far 0 92 0 - 7.8-9.6 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.3-10.7 Violated in 13 structures by 0.26 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 1 out of 5 assignments used, quality = 0.86: QD1 LEU 84 + QE MET 83 OK 86 100 90 95 1.8-3.8 2994=42, 2997/1635=33, 8316/1640=26, 3067/1782=25...(16) ?HB3 LEU 73 - QE MET 83 poor 11 95 28 42 2.1-5.0 1932/1782=13, 1918/1635=12, 2954/3.3=9, 2968/8124=8...(7) QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.2-7.0 QD2 LEU 89 - QE MET 83 far 0 100 0 - 9.4-11.1 QD1 LEU 65 - QE MET 83 far 0 95 0 - 10.0-11.5 Violated in 13 structures by 0.29 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.4-3.3 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.1-7.9 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 0 99 0 - 4.2-5.5 HB2 LEU 68 + QE MET 83 far 0 81 0 - 9.6-12.1 Violated in 20 structures by 1.80 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.83: HA LYS 80 + QE MET 83 OK 83 98 95 89 2.3-3.9 3.7/8123=30, 2861/1636=26, 2.9/1650=20, 2903/1648=19...(17) HA LEU 84 - QE MET 83 far 0 87 0 - 4.3-6.0 HA ARG 66 - QE MET 83 far 0 85 0 - 6.9-9.1 HD3 PRO 112 - QE MET 83 far 0 71 0 - 9.1-10.9 Violated in 14 structures by 0.24 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.8-4.1 2976=80, 8316/1636=61, 3.0/8124=56, 3.0/1070=52...(12) Violated in 20 structures by 0.49 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.82: HD3 PRO 75 + QE MET 83 OK 59 63 100 94 3.2-4.5 3.6/1643=56, 8315/1636=46, 6.9/1782=19, 6.9/1635=18...(12) HA LEU 73 + QE MET 83 OK 57 60 95 99 3.1-4.7 3.0/8128=57, 4.1/1782=53, 4.1/1635=52, 4.3/1912=42...(15) QD ARG 74 - QE MET 83 far 10 97 10 - 3.9-6.5 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.4-9.0 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.8-11.4 Violated in 2 structures by 0.01 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.40: HD2 ARG 78 + QE MET 83 OK 40 92 45 96 3.4-5.8 3.5/1645=64, 2804=27, 1020/1025=27, 3.5/277=25...(14) HD3 ARG 66 - QE MET 83 far 0 97 0 - 7.8-11.5 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.5-11.9 Violated in 15 structures by 0.80 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 75 + QE MET 83 OK 93 99 100 94 1.7-2.6 3007/1636=42, 2676/1645=40, 2694/1730=35, 2714/1025=26...(13) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 3 out of 4 assignments used, quality = 1.00: HA SER 79 + QE MET 83 OK 98 100 100 99 3.9-4.5 4.8/1639=55, 3.6/1650=46, 5.8/1645=38, 3.0/1034=37...(14) HB2 SER 79 + QE MET 83 OK 55 100 60 92 4.7-5.8 4.5/1650=39, 6.2/1639=34, 3.7/1034=31, 7.3/1645=21...(12) HA VAL 77 + QE MET 83 OK 32 76 43 98 4.7-6.0 3.2/1730=61, 2.9/1018=54, 3.6/1025=52, 6.1/1645=34...(13) HA GLU 41 - QE MET 83 far 0 87 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.95: HB3 ARG 78 + QE MET 83 OK 95 100 100 95 1.8-3.0 3.5/1642=26, 1729/1730=24, 1026/1025=23, 2946/3.3=20...(17) ?HB3 LEU 73 - QE MET 83 poor 5 58 40 21 2.1-5.0 997/996=20, 2953/3.3=1 HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.3-8.7 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.6-12.1 Violated in 3 structures by 0.04 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.91: H GLN 82 + QE MET 83 OK 91 92 100 99 4.6-5.2 338/1648=64, 1061/4.2=40, 6.4/1639=36, 6.3/1640=36...(13) H GLU 85 - QE MET 83 far 2 99 3 - 5.3-6.3 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.1-12.6 Violated in 20 structures by 0.34 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 2 assignments used, quality = 0.99: H LEU 84 + QE MET 83 OK 90 100 90 100 3.0-4.7 3025/1636=57, 1078/8124=51, 3.6/1640=48, 348/1070=47...(14) H ARG 78 + QE MET 83 OK 86 87 100 99 1.9-3.2 1025=62, 1026/1645=48, 1738/1730=42, 2714/1643=39...(20) Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 3.4-3.8 1070=81, 3.0/1640=62, 1068/3.3=55, 3.8/8124=51...(17) Violated in 2 structures by 0.01 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: H GLU 81 + QE MET 83 poor 20 100 20 - 4.9-6.1 Violated in 20 structures by 0.98 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.81: H LYS 80 + QE MET 83 OK 81 81 100 100 3.7-4.7 2.9/1639=97, 5.1/8123=61, 3.6/1644=38, 1040=33...(15) Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.74: HD1 TRP 72 + QB ALA 43 OK 74 98 75 100 2.7-5.6 223=93, 50/1632=63, 51/1631=53, 54/716=46...(16) HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.7-9.3 Violated in 14 structures by 0.51 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.97: H TRP 72 + QB ALA 43 OK 97 98 100 99 2.7-3.8 3.0/1632=68, 2341/1628=51, 228/2633=45, 3.9/1630=41...(12) QE PHE 47 - QB ALA 43 far 0 93 0 - 5.6-7.6 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 6.5-8.6 Violated in 1 structures by 0.00 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 99 4.1-4.7 3.4/1627=70, 2532/1633=47, ~1584=42, 127/3.6=38...(17) H LEU 87 - QB ALA 43 far 0 100 0 - 8.8-10.7 Violated in 14 structures by 0.08 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.0-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 10 100 10 - 2.7-6.2 H ALA 42 - QB ALA 43 far 0 97 0 - 4.0-4.5 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.2-2.9 716=100, 121/2.9=54, 54/223=40, 3.8/1825=23...(19) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.8-4.2 856=83, 1.7/850=69, 3.5/1622=48, 3.9/8137=47...(18) QD PHE 92 + QB ALA 116 OK 74 100 75 98 3.1-4.8 2.2/162=54, 147/1618=46, 3.8/176=38, 1687/4.6=33...(14) HZ PHE 92 + QB ALA 116 OK 73 76 98 99 3.1-4.3 176=57, 2.2/162=54, 117/2.1=40, 170/2138=32...(15) H LEU 96 - QB ALA 116 far 0 83 0 - 7.6-9.3 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.2-3.9 2.2/176=73, 162=71, 2309/1618=54, 2302/1619=48...(22) QD PHE 50 - QB ALA 116 far 0 100 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.94: HE21 GLN 59 + QB ALA 116 OK 94 99 95 100 2.5-5.3 850=97, 1.7/856=84, 3.5/1622=63, 3.9/8137=63...(17) HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.5-9.3 H GLY 57 - QB ALA 116 far 0 97 0 - 7.6-8.1 H LEU 122 - QB ALA 116 far 0 85 0 - 7.8-8.3 H ALA 95 - QB ALA 116 far 0 96 0 - 8.3-9.7 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 9.7-11.6 Violated in 1 structures by 0.07 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.9-3.0 1294=94, 533/2.9=48, 3.0/1624=37, 1695/4.5=31...(17) H ALA 61 - QB ALA 116 far 0 90 0 - 5.2-6.0 H GLY 94 - QB ALA 116 far 0 100 0 - 8.5-10.0 H GLU 90 - QB ALA 116 far 0 68 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 + QB ALA 116 far 17 100 18 - 4.6-5.2 H GLN 91 + QB ALA 116 far 0 96 0 - 8.7-9.8 Violated in 20 structures by 1.12 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 116 OK 100 100 100 100 3.7-4.6 889/1619=81, 885/8139=80, 888/1618=77, 2214/8137=57...(9) H GLN 64 - QB ALA 116 far 0 93 0 - 6.4-7.7 H LEU 93 - QB ALA 116 far 0 85 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 3 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 100 100 100 100 2.0-2.2 2.9=92, 533/1294=39, 565/1285=27, 978/1619=23...(18) H GLN 59 + QB ALA 116 OK 89 92 100 96 2.6-3.5 837/8137=37, 840=29, 836/1621=27, 3.9/2138=25...(15) H LEU 89 - QB ALA 116 far 0 100 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.6-5.0 1271=97, 2.9/1623=91, 1274/1619=65, 544/2.9=63...(17) H GLY 110 - QB ALA 116 far 0 96 0 - 8.4-9.1 H VAL 88 - QB ALA 116 far 0 60 0 - 9.4-10.3 Violated in 16 structures by 0.15 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.75: QE TYR 52 + QB ALA 61 OK 75 76 100 99 2.6-3.5 2.2/244=73, 233=73, 46/1605=36, 871/2.9=27...(12) Violated in 10 structures by 0.04 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 1.8-2.4 244=77, 2.2/233=70, 60/1667=33, 2.1/1602=32...(14) Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 3 assignments used, quality = 0.88: QD PHE 50 + QB ALA 61 OK 78 78 100 99 3.4-4.0 2.2/266=69, 277=68, ~71=37, 284/1598=34...(13) QE PHE 92 + QB ALA 61 OK 48 100 50 97 3.2-5.6 109/233=42, 158=40, 187/882=35, 110/1605=34...(12) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 4.7-6.1 Violated in 8 structures by 0.06 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.68: QE PHE 50 + QB ALA 61 OK 68 68 100 99 1.8-2.0 266=65, 2.2/277=58, 60/244=51, 2258/2.1=45...(13) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 6.4-7.5 H GLU 67 + QB ALA 61 far 0 93 0 - 7.6-8.6 H ILE 100 + QB ALA 61 far 0 96 0 - 9.9-10.7 Violated in 20 structures by 3.02 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.2 2.9=100 H GLU 114 - QB ALA 61 far 0 76 0 - 9.3-10.8 H LEU 118 - QB ALA 61 far 0 65 0 - 9.4-10.5 H ARG 123 - QB ALA 61 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.4-2.7 882=99, 177/2.9=55, 175/1671=29, 888/1595=28...(25) H GLN 64 - QB ALA 61 far 0 100 0 - 4.7-5.0 H LEU 93 - QB ALA 61 far 0 98 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 4.3-4.5 172/2.9=73, 2256/2.1=59, 175/882=57, 5.1/1606=35...(14) H CYS 69 - QB ALA 61 far 0 100 0 - 8.8-10.6 Violated in 20 structures by 0.34 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 80 83 98 100 4.7-5.2 3.5/1605=70, 162/2.9=54, 4.7/1671=46, 161/1670=43...(14) H GLU 53 + QB ALA 61 OK 74 78 100 95 1.9-3.3 4.8/244=53, 4.0/1602=44, 4.0/8142=35, 797/266=35...(8) H GLN 101 - QB ALA 61 far 0 65 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + QG2 ILE 100 far 0 98 0 - 6.3-7.3 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 6.7-9.9 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 7.6-8.3 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 9.2-10.6 Violated in 20 structures by 1.51 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.8-2.1 4.0=88, 3495/2.1=72, 3.0/1617=71, 233/3.2=58...(28) H ARG 103 - QG2 ILE 100 far 0 89 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.69: H LEU 122 + QG2 ILE 100 OK 69 99 93 75 4.4-5.9 5.5/4039=32, 7.1/1676=31, 593/1302=16, 1327/1611=15...(7) HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 5.9-6.6 H GLY 57 - QG2 ILE 100 far 0 78 0 - 7.0-8.8 H ALA 95 - QG2 ILE 100 far 0 73 0 - 8.3-9.1 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 8.9-9.8 Violated in 17 structures by 0.51 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.38: H ARG 124 + QG2 ILE 100 OK 38 63 80 76 1.9-5.6 4.0/4039=37, 7.1/1675=21, 5.3/625=18, 5.3/3554=17...(8) H VAL 104 - QG2 ILE 100 far 7 99 8 - 5.2-5.8 H GLY 121 - QG2 ILE 100 far 0 99 0 - 6.3-7.4 Violated in 12 structures by 0.45 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.3-3.6 4.4=71, 3494/2.1=70, 3.6/1617=62, 231/1674=58...(24) H GLY 127 - QG2 ILE 100 far 0 83 0 - 5.7-11.9 H GLN 59 - QG2 ILE 100 far 0 83 0 - 8.6-9.7 H ALA 116 - QG2 ILE 100 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 115 OK 100 100 100 100 3.2-4.3 147/1687=65, 166/1688=62, 8208/4.6=55, 977/1691=53...(19) Violated in 0 structures by 0.00 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.74: QD1 LEU 96 + QB ALA 115 OK 74 81 100 91 3.2-4.3 165/1688=46, 3320=42, 148/1687=40, 182/178=28...(11) Violated in 3 structures by 0.05 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 4 assignments used, quality = 0.53: QD2 LEU 89 + QB ALA 115 OK 53 65 100 81 2.2-3.2 1287/2.9=34, 3744/3742=22, 979/1691=22, 1942=18...(11) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.8-6.5 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.9-10.8 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 9.7-11.1 Violated in 8 structures by 0.07 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 9 assignments used, quality = 0.87: QD2 LEU 118 + QB ALA 115 OK 80 81 100 99 2.4-3.9 3937/2.1=38, ~3942=31, 3917/2.9=29, 2.1/1683=24...(28) QQG VAL 104 + QB ALA 115 OK 34 78 100 44 1.8-2.4 3591/1679=18, 3580/1688=17, 3579/1687=7, 1.9/1684=5...(6) QD1 ILE 100 - QB ALA 115 far 0 93 0 - 4.4-5.3 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 4.8-5.8 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 4.9-5.6 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.8-7.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.3-7.7 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 7.3-8.3 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 8 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.8-2.9 2.3/3686=56, 2.3/1686=48, 1.8/1685=47, 2.3/1684=44...(20) HG LEU 89 - QB ALA 115 far 4 89 5 - 3.9-5.3 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 5.4-6.7 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.1-10.2 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.3-8.1 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.1-9.5 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.1-10.8 QD LYS 80 - QB ALA 115 far 0 99 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 9 assignments used, quality = 0.94: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.8-2.6 2.3/1682=60, 1283/2.9=53, 3686=48, 1.8/1684=47...(18) HG LEU 118 + QB ALA 115 OK 73 73 100 99 3.3-3.7 2.1/1681=52, ~3942=38, 3888/2.1=35, ~3937=34...(15) HB2 LEU 93 + QB ALA 115 OK 24 83 40 71 3.6-5.9 158/1688=25, 3.1/3252=16, ~3299=16, 3.1/3253=15...(7) HB3 PRO 112 - QB ALA 115 far 7 100 8 - 4.1-5.0 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.2-6.7 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.4-7.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.7-8.2 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.9-9.7 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 9 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.0-3.1 2.3/1682=61, 1.8/3686=58, 3704/2.9=45, 2.3/1685=39...(19) HG LEU 93 + QB ALA 115 OK 39 100 55 72 2.9-6.1 2.1/3252=21, ~3299=21, 3284/1687=20, 2.1/3253=19...(7) HB VAL 104 - QB ALA 115 poor 13 60 60 35 3.2-5.0 1.9/1681=24, 3589/1679=14 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.9-6.3 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.3-9.4 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.5-10.3 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.4-10.1 QB GLN 82 - QB ALA 115 far 0 100 0 - 9.9-12.0 QB GLU 54 - QB ALA 115 far 0 76 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 9 assignments used, quality = 0.99: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 1.9-3.1 1.8/1682=68, 2.3/3686=51, 2.3/1686=43, 2.3/1684=41...(19) QB GLU 114 + QB ALA 115 OK 62 100 63 99 3.7-4.6 3859/2.9=52, 1292/1295=36, 5.0=32, 3857/1263=30...(20) HB2 PRO 112 - QB ALA 115 far 2 85 3 - 4.3-5.1 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 4.6-5.7 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.0-7.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.2-7.4 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.7-8.6 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.3-8.7 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.5-4.1 2.3/1682=87, 3.0/3686=70, 1.8/3671=64, 3674=64...(18) Violated in 0 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + QB ALA 115 OK 99 100 100 99 2.4-3.5 145=71, 2.2/1688=65, 147/1678=36, 148/1679=31...(20) HE22 GLN 107 - QB ALA 115 far 4 78 5 - 3.1-7.6 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.3-8.8 H LEU 96 - QB ALA 115 far 0 95 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.7-1.9 180=75, 2.2/1687=70, 2.2/178=45, 111/3742=39...(19) QD PHE 50 - QB ALA 115 far 0 71 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: H GLU 114 + QB ALA 115 OK 96 97 100 100 4.0-4.3 534/2.9=75, 1279/1680=48, 1277/5.0=41, 563/1263=37...(24) H LEU 118 + QB ALA 115 OK 87 92 100 95 4.4-4.8 574/1295=58, 586/2.1=55, 4.8/1681=31, 1304/6.2=23...(10) H ARG 123 - QB ALA 115 far 0 93 0 - 8.2-9.7 H ALA 61 - QB ALA 115 far 0 60 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.5-6.7 H GLY 121 - QB ALA 115 far 0 97 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.8-3.0 3.6=86, 565/2.9=57, 533/1295=45, 979/1680=36...(23) H LEU 89 - QB ALA 115 far 0 100 0 - 6.1-6.9 H GLN 59 - QB ALA 115 far 0 95 0 - 7.3-8.2 H GLN 101 - QB ALA 115 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.4-4.9 564/2.9=81, 1270=70, 544/1691=63, 3.5/3742=62...(21) H GLY 110 + QB ALA 115 OK 90 90 100 100 3.6-4.9 4.0/3686=69, 537/1263=61, 5.0/1682=59, 540/2.9=58...(14) H VAL 88 - QB ALA 115 far 0 71 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.0-4.2 533/1695=76, 983=59, ~1624=32, ~1294=27...(16) H GLN 59 - QB ALA 63 far 0 45 0 - 5.6-6.2 H GLN 59 - QB ALA 117 far 0 81 0 - 5.7-7.0 H LEU 68 - QB ALA 63 far 0 64 0 - 6.1-7.4 H ALA 116 - QB ALA 63 far 0 63 0 - 7.2-9.1 H LEU 89 - QB ALA 63 far 0 64 0 - 9.0-10.7 Violated in 20 structures by 0.32 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 5 assignments used, quality = 0.94: H LEU 118 + QB ALA 117 OK 94 97 100 96 2.4-2.9 1304=79, 574/1695=61, 1303/5.8=13, 3916/5.8=13...(11) H GLU 114 - QB ALA 117 far 0 93 0 - 5.0-5.6 H GLU 114 - QB ALA 63 far 0 55 0 - 8.1-10.0 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.9-12.8 H LEU 118 - QB ALA 63 far 0 59 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.98: H ALA 117 + QB ALA 117 OK 98 100 100 98 2.0-2.1 1296=91, 574/1694=41, 533/1693=24, 1294/4.5=18...(11) H ALA 61 - QB ALA 63 far 0 40 0 - 4.4-4.7 H ALA 117 - QB ALA 63 far 0 63 0 - 7.8-10.1 H ALA 61 - QB ALA 117 far 0 73 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 14 assignments used, quality = 0.00: HA GLU 113 + QB ALA 63 far 0 87 0 - 5.2-7.1 HA GLU 113 + QB ALA 117 far 0 49 0 - 5.2-6.3 HA ARG 66 + QB ALA 63 far 0 90 0 - 6.6-7.2 HD3 PRO 58 + QB ALA 117 far 0 64 0 - 6.7-7.6 HA VAL 104 + QB ALA 117 far 0 48 0 - 7.2-8.0 HD3 PRO 58 + QB ALA 63 far 0 100 0 - 7.6-8.2 HA GLU 81 + QB ALA 63 far 0 89 0 - 8.5-10.7 HA2 GLY 110 + QB ALA 117 far 0 64 0 - 9.0-9.9 HD2 PRO 126 + QB ALA 117 far 0 62 0 - 9.2-16.9 HD3 PRO 112 + QB ALA 63 far 0 97 0 - 9.4-11.0 HD3 PRO 112 + QB ALA 117 far 0 59 0 - 9.5-10.0 QA GLY 128 + QB ALA 117 far 0 43 0 - 9.6-20.1 HA GLU 54 + QB ALA 63 far 0 92 0 - 9.6-10.2 HA LYS 80 + QB ALA 63 far 0 68 0 - 9.9-12.5 Violated in 20 structures by 0.69 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.99: H GLN 64 + QB ALA 63 OK 99 99 100 99 2.4-2.8 911=88, 180/2.9=44, 181/1698=29, 2339/2326=25...(16) H LEU 62 - QB ALA 63 far 0 92 0 - 4.0-4.2 H LEU 62 - QB ALA 117 far 0 54 0 - 8.4-9.4 H LEU 93 - QB ALA 63 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.81: H LEU 65 + QB ALA 63 OK 81 81 100 100 4.2-4.4 934=75, 181/1697=72, 202/2.9=41, 3.6/2062=32...(21) H ARG 66 - QB ALA 63 poor 19 68 28 - 4.6-5.2 Violated in 20 structures by 0.33 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 5 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 68 73 100 93 2.0-2.2 2.9=73, 180/1697=30, 389/2225=19, 202/934=15...(11) H ALA 117 + QB ALA 117 OK 56 61 100 91 2.0-2.1 2.9=73, 574/3.6=32, 1294/4.5=19, 533/983=11...(10) H ALA 117 - QB ALA 63 far 0 99 0 - 7.8-10.1 H ALA 63 - QB ALA 117 far 0 40 0 - 8.6-10.2 H HIS 51 - QB ALA 63 far 0 65 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.6-2.9 817=97, 153/2.9=49, 3.0/2106=42, 814/2077=37...(11) H HIS 51 - QB ALA 55 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.2 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.2-4.4 H GLU 53 - QB ALA 55 far 0 65 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.90: HB2 GLU 53 + QB ALA 55 OK 90 97 100 92 2.7-3.7 2.5/1710=62, 2096/1707=31, ~810=26, 2082/5.2=24...(10) QB ARG 123 - QB ALA 55 far 0 97 0 - 7.0-9.1 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 7.8-19.2 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 8.7-15.7 Violated in 17 structures by 0.06 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.66: QG GLU 53 + QB ALA 55 OK 66 99 68 99 3.4-4.9 2077=90, 2.5/1709=60, 814/1707=37, 2078/5.2=25...(12) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.4-7.3 Violated in 19 structures by 0.76 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 3.0-4.4 8295=99, 2.1/1712=77, 281/278=70, 272/267=48...(16) Violated in 7 structures by 0.05 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 65 + QB ALA 95 OK 98 98 100 99 2.7-3.8 2.1/8295=69, 284/278=61, 8288/1716=52, 8283=50...(12) QD1 LEU 87 - QB ALA 95 far 0 76 0 - 6.4-10.0 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QB ALA 95 OK 100 100 100 100 1.9-2.9 2.1/246=66, 2059=61, 2.5/8166=57, 791/1727=53...(17) HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.31: HB2 PHE 50 + QB ALA 95 OK 31 97 33 100 3.7-6.4 2.5/1722=95, 2012=82, 1.8/2008=77, 4.4/1723=59...(14) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 7.5-9.3 QD ARG 46 - QB ALA 95 far 0 90 0 - 9.8-12.3 Violated in 18 structures by 0.92 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.98: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.2-5.0 3.4/1111=80, 4.9=71, 2.9/1725=69, ~431=38...(14) HA LEU 62 - QB ALA 95 far 11 90 13 - 4.9-7.2 HD2 PRO 97 - QB ALA 95 far 8 81 10 - 5.0-5.9 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 8.6-10.2 HA ARG 66 - QB ALA 95 far 0 100 0 - 8.9-10.3 HA GLU 113 - QB ALA 95 far 0 100 0 - 9.2-11.0 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.4-11.0 Violated in 19 structures by 0.55 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.62: HA PHE 92 + QB ALA 95 OK 62 63 100 98 2.0-3.5 3232=43, 8288/1712=42, 3.0/1728=31, 3240/278=26...(20) HA GLU 90 - QB ALA 95 far 0 89 0 - 6.5-7.3 HA ILE 100 - QB ALA 95 far 0 97 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.81: HA TYR 52 + QB ALA 95 OK 73 73 100 100 3.3-4.0 2.5/1713=78, 2.9/1727=72, 3.7/246=59, 72/267=59...(10) HA PHE 50 + QB ALA 95 OK 27 90 30 100 4.8-5.8 81/278=72, 3.0/1714=54, 3.0/2008=52, 4.8/1718=46...(13) HA ALA 63 - QB ALA 95 far 0 73 0 - 8.8-10.7 HA GLN 64 - QB ALA 95 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: HA HIS 51 + QB ALA 95 OK 98 100 100 99 1.8-2.6 3.0/8174=54, 151/1727=53, 3.0/787=34, 3.0/2051=32...(14) Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 91 + QB ALA 95 OK 97 99 100 98 1.8-2.8 1.7/1720=78, 1162=64, 446/1111=44, ~416=23...(9) Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.63: HE21 GLN 91 + QB ALA 95 OK 63 65 100 96 1.8-4.1 1.7/1719=74, 1064=43, ~446=31, 447/1111=20...(8) HE22 GLN 101 - QB ALA 95 far 0 93 0 - 5.3-6.4 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.2-9.6 Violated in 2 structures by 0.02 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 3 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 97 98 100 99 2.5-3.3 3.6=89, 445/1111=57, 1189/3311=31, 1185/3310=23...(12) QD PHE 92 + QB ALA 95 OK 28 68 43 97 2.9-5.1 2.2/160=47, 3.7/1716=42, 2395/1712=37, 2402/8295=32...(16) HE22 GLN 59 - QB ALA 95 far 0 57 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 100 100 100 100 2.8-4.0 278=97, 2.2/1723=50, 281/8295=37, 284/1712=36...(18) HD2 HIS 51 - QB ALA 95 far 2 97 3 - 3.7-5.6 QE PHE 92 - QB ALA 95 far 0 78 0 - 4.6-6.3 Violated in 13 structures by 0.15 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.82: QE PHE 50 + QB ALA 95 OK 82 89 93 100 2.4-4.9 267=88, 2.2/278=85, 60/246=53, 271/1712=40...(17) Violated in 18 structures by 0.50 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.3 2.9=100 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 5.2-5.9 H GLY 57 - QB ALA 95 far 0 96 0 - 8.3-9.3 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.4-10.4 H PHE 47 - QB ALA 95 far 0 78 0 - 9.1-9.9 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.0-4.4 1177=80, 431/1111=75, 2.9/1715=56, 3.6/3274=50...(18) H ALA 61 - QB ALA 95 far 0 81 0 - 6.5-7.9 H GLU 90 - QB ALA 95 far 0 81 0 - 7.3-7.9 H ALA 117 - QB ALA 95 far 0 99 0 - 9.9-11.6 Violated in 18 structures by 0.13 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.99: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.4-5.3 3.6/1716=80, 2.9/3274=77, 422/1725=73, 439/2.9=72...(21) HE1 HIS 51 + QB ALA 95 OK 67 96 75 93 4.1-6.2 5.3/8174=52, 5.3/2051=40, 6.4/1718=39, 255/6.4=31...(6) H LEU 62 - QB ALA 95 far 2 68 3 - 5.7-7.5 H GLN 64 - QB ALA 95 far 0 89 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.8-2.0 792=99, 151/1718=54, 791/1713=52, 2.9/8166=52...(15) Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.1-5.1 3.0/1716=93, 1170/1712=79, 426/1111=70, 1171/8295=67...(15) Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.97: HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 2.9-3.5 1026/1027=46, 2776/2.1=46, 2.9/2817=42, 1019/1737=39...(16) HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 6.7-10.4 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 7.2-9.5 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 9.9-12.3 Violated in 8 structures by 0.04 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 7 assignments used, quality = 0.60: QE MET 83 + QG2 VAL 77 OK 60 73 100 81 2.1-3.4 1025/1027=37, 1018/1737=35, 1645/1729=26, 1643/2694=19...(9) HG2 ARG 78 - QG2 VAL 77 poor 17 85 20 - 2.9-4.5 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.7-10.2 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.6-8.8 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.6-8.9 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 8.5-11.7 Violated in 5 structures by 0.06 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.6-4.1 2.5/8159=54, 1017/1737=52, 2.5/1736=47, 3.1/1741=44...(19) QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.5-6.5 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 6.1-8.1 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.4-8.8 Violated in 20 structures by 0.23 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.7-6.6 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 6.9-10.9 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 8.3-11.0 Violated in 20 structures by 4.58 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.32: HD2 PRO 75 + QG2 VAL 77 OK 32 99 33 99 5.0-6.8 3.6/2694=70, 310/1741=60, 304/1737=59, 2706/1739=56...(8) HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.1-9.8 HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.3-8.4 Violated in 20 structures by 1.17 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.5-4.7 2.5/1731=81, 3.6/1737=73, 3.0/1741=64, 3.9/8159=56...(14) Violated in 20 structures by 0.27 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.8-2.0 1016/2.1=52, 1028=51, 2763/2.1=47, 295/1027=45...(19) Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.3-2.8 1027=93, 1024/2.1=57, 295/1737=57, 2764/2.1=54...(18) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.52: H ARG 74 + QG2 VAL 77 OK 52 98 55 97 4.6-6.5 1004=54, 292/1741=50, 2706/1735=49, 5.9/2694=39...(7) Violated in 19 structures by 0.79 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.0-3.4 294/1737=76, 3.1/1731=71, 3.0/1736=61, 296/1027=61...(14) Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.9-3.2 3.1=95, 3317/2.1=67, 3.0/931=43, 1187/1189=29...(21) QG2 ILE 100 + QD2 LEU 96 OK 89 97 93 100 3.3-4.0 3465=81, 3.0/3472=42, 2.1/3464=29, 1616/1751=26...(24) QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 4.4-6.3 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.9-6.4 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.1-8.2 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.7-9.3 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.7-3.4 3949=100, 3951/2.1=70, 2.1/1753=64, 3952/2.1=48...(15) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.2-10.7 Violated in 3 structures by 0.02 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 5 98 5 - 4.1-7.1 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.4-10.1 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.1-10.2 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.4-11.7 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 3 out of 7 assignments used, quality = 0.97: HB3 PRO 58 + QD2 LEU 96 OK 77 93 88 95 3.2-7.4 2140/1753=52, 2139/3949=49, 2175/167=35, 2173/240=31...(7) HB2 GLN 101 + QD2 LEU 96 OK 77 100 78 100 1.8-7.0 4062/2.1=62, 3.0/1752=47, ~3513=44, 2725/3472=44...(38) HG3 GLN 101 + QD2 LEU 96 OK 37 99 38 100 1.5-5.9 4092/2.1=65, 1.8/3505=46, ~4096=42, 3476/3469=42...(33) HB3 PRO 97 - QD2 LEU 96 far 10 68 15 - 4.2-6.5 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.6-7.9 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 7.3-12.5 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 2.6-5.0 2.3/1751=86, 2.3/3327=80, 3411=64, 1.8/3410=61...(18) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.2-8.3 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 7.2-11.7 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.6-11.7 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.8-14.1 Violated in 1 structures by 0.03 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.5-4.8 2.1/252=90, 2060=78, 229/240=64, 1713/3311=52...(12) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.8-8.7 Violated in 3 structures by 0.09 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.5-4.2 3413=66, 1.8/3327=66, 3.8/931=51, 2.3/1748=50...(21) HA3 GLY 94 - QD2 LEU 96 far 2 90 3 - 3.6-7.2 HA GLU 54 - QD2 LEU 96 far 2 65 3 - 4.6-7.8 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 5.3-9.0 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.7-9.2 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 5.9-6.5 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 7.8-11.2 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.4-11.8 Violated in 1 structures by 0.03 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.7-5.1 3500/2.1=95, 3502=82, 3509/3.1=82, 2.9/3352=63...(31) Violated in 1 structures by 0.01 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + QG2 VAL 119 OK 90 100 90 100 1.9-4.9 3949/2.1=71, 2.1/1754=66, 2.1/3956=58, 240/238=44...(18) Violated in 3 structures by 0.19 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 2.9-3.7 2.1/1753=68, 3319/2.1=67, 2.1/3956=59, ~3949=40...(17) Violated in 5 structures by 0.03 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 97 100 100 97 1.7-2.0 2.3/1758=37, 2.3/1760=33, 2.3/2140=33, 2.3/2131=32...(19) HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.3-7.0 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 4.6-6.5 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-9.3 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.83: QD ARG 123 + QG2 VAL 119 OK 83 85 100 98 1.8-3.9 4025=84, 4027/1761=42, 4040/238=30, 4042/806=29...(9) Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.5-3.2 3.2=100 Violated in 4 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.93: HD3 PRO 58 + QG2 VAL 119 OK 93 93 100 100 3.5-4.2 2156=71, 1.8/1760=68, 3.0/2140=53, 3.0/2131=52...(14) HA GLU 54 - QG2 VAL 119 far 2 100 3 - 4.7-6.4 HD2 PRO 97 - QG2 VAL 119 far 2 97 3 - 4.7-6.6 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.1-10.6 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 9.0-16.7 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 9.3-13.2 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.4-10.8 Violated in 18 structures by 0.19 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.94: HA ALA 116 + QG2 VAL 119 OK 91 93 100 97 1.9-3.7 624/806=49, 3959/2.1=46, 2136/2131=35, 3.0/980=33...(14) HA ALA 115 + QG2 VAL 119 OK 37 68 65 84 4.3-6.4 3883/2.1=34, 3.6/980=29, 586/8191=16, 584/3979=16...(11) HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.0-9.2 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 99 99 100 100 2.1-3.7 1.8/1758=81, 2145=70, 3.0/2140=60, 3.0/2131=59...(13) HA LEU 96 - QG2 VAL 119 far 11 85 13 - 4.8-6.2 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.4-8.8 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.5-7.6 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 8.4-10.6 Violated in 1 structures by 0.01 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.9-3.3 3.0/806=65, 4027/4025=55, 3.0/1488=46, 3.0/1491=44...(13) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 2 out of 3 assignments used, quality = 0.87: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 + QG2 THR 56 OK 35 100 43 82 3.1-4.5 2.1/1768=41, 2.9/894=28, 3.6/1774=16, 2256/1776=16...(9) HA ARG 123 - QG2 THR 56 far 0 92 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.0-4.4 2183/236=73, 813/818=61, 2185/827=59, 3.6/812=58...(18) HD3 PRO 58 + QG2 THR 56 OK 78 81 100 97 5.3-5.9 4.8/827=61, 859/865=50, 2160/236=42, 7.1/704=35...(7) HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.7-2.0 2229=72, 1.8/2231=68, 3.0/2233=52, 2105/2.1=52...(20) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.4-6.9 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 100 1.7-3.6 2078=71, 2.5/2081=45, 2.5/2582=45, 814/818=36...(16) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.9-2.6 1.8/2233=62, 2236=56, 3.0/1765=51, 3.0/2231=47...(19) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.3-7.8 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 3.0-3.9 2233=72, 1.8/2236=61, 2102/2.1=54, 3.0/1765=50...(19) HB2 GLU 53 + QG2 THR 56 OK 77 78 100 98 2.0-4.3 2.5/2078=51, 1.8/2081=51, 2582=50, 815/818=34...(15) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.3-5.5 QB ARG 123 - QG2 THR 56 far 0 78 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 99 2.2-3.8 2.9/894=49, 1600=48, 233/236=45, 244/248=41...(14) Violated in 4 structures by 0.02 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 3.2-3.7 236=100, 233/1768=83, 2.2/248=81, 871/894=54...(17) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 2.9-4.5 928=93, 1.7/1772=93, 923/1765=61, 925/2233=38...(6) HZ PHE 92 - QG2 THR 56 far 0 65 0 - 7.1-10.7 Violated in 4 structures by 0.02 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + QG2 THR 56 far 0 76 0 - 9.5-10.8 Violated in 20 structures by 5.28 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.64: HE21 GLN 64 + QG2 THR 56 OK 64 76 90 93 3.5-4.9 1.7/1770=55, 919=41, 914/1765=35, 916/2233=28...(8) Violated in 18 structures by 0.67 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.8-2.3 4.0=78, 3.0/704=72, 2119/2.1=61, ~110=36...(16) H ALA 63 - QG2 THR 56 far 0 89 0 - 5.5-6.5 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.88: H LEU 62 + QG2 THR 56 OK 88 90 98 100 4.6-5.9 3.6/1768=83, 173/894=76, 175/1776=57, 881/2236=43...(11) H GLN 64 - QG2 THR 56 far 2 99 3 - 5.7-6.7 HE1 HIS 51 - QG2 THR 56 far 0 78 0 - 7.0-9.3 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.9-11.9 Violated in 16 structures by 0.35 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + QG2 THR 56 OK 99 100 100 100 4.6-4.9 4.8/2078=54, 4.6/2081=51, 4.6/2582=51, 4.6/812=42...(13) H GLU 53 + QG2 THR 56 OK 94 95 100 99 2.2-3.6 2093/2078=64, 4.0/2081=58, 4.0/2582=58, 150/248=50...(10) Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.8-4.2 865=96, 862/2233=67, 2250/2236=66, 172/894=66...(11) Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD2 LEU 73 poor 18 39 100 47 1.9-3.2 1915/2.1=11, 237/1783=8, 755/106=8, 242/3.1=5...(13) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.2-6.2 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-3.2 1894=78, 1895/2.1=75, 1896/2.1=74, 1911/3.1=68...(15) QD2 LEU 87 + QD2 LEU 73 OK 83 87 95 100 1.6-3.8 3134=87, 3110/2.1=64, 2.1/3133=57, 2.1/3132=40...(27) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 7.0-10.1 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.46: ?HB3 LEU 73 + QD2 LEU 73 OK 46 87 100 53 1.9-3.2 191/198=30, 998/1001=11, 853/2.1=10, 3169/3133=6...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 1 out of 9 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 2.5-3.8 2937=71, 1635/2.1=66, 8122/2.1=55, 1636/3067=49...(23) HB2 LEU 86 - QD2 LEU 73 far 17 98 18 - 3.4-5.8 QB LEU 84 - QD2 LEU 73 far 2 87 3 - 4.0-5.9 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.0-8.0 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 5.4-7.5 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 6.1-9.6 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 6.7-8.7 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.8-10.0 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 8.9-10.5 Violated in 15 structures by 0.24 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.7-4.1 238=92, 1922/2.1=50, 3.0/106=46, 2.9/1781=46...(35) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 6.8-9.4 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.9-11.5 Violated in 10 structures by 0.33 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.87: HA MET 83 + QD2 LEU 73 OK 87 92 95 100 2.9-4.9 2973=91, 3062/3068=64, 8316/3067=63, 2972/2.1=52...(22) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 7.8-9.6 Violated in 7 structures by 0.18 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.40: HA LEU 86 + QD2 LEU 73 OK 40 89 45 100 5.7-7.2 4.0/3068=88, 3.0/1101=86, 2.9/3065=81, 3.6/1102=74...(12) HA GLU 76 - QD2 LEU 73 far 0 93 0 - 7.9-9.9 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 8.0-10.0 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 9.1-11.7 Violated in 20 structures by 1.11 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.82: HD1 TRP 72 + QD2 LEU 73 OK 64 96 68 100 3.1-5.3 227=88, 225/3.1=60, 2.6/262=48, 316/106=44...(18) H LEU 86 + QD2 LEU 73 OK 49 72 68 100 4.1-5.7 1101=73, 4.8/3068=49, 3.9/3065=46, 3.0/1785=42...(16) HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 6.4-8.4 Violated in 10 structures by 0.10 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.3-3.7 198=99, 2.5/207=74, 191/3.1=68, 2.8/262=52...(22) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.5-4.1 2.5/198=76, 2.4/218=70, 207=65, 325/211=52...(23) H TRP 72 - QD2 LEU 73 poor 19 70 28 - 4.7-5.8 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.6-7.5 H GLU 67 - QD2 LEU 73 far 0 87 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: H LEU 87 + QD2 LEU 73 OK 92 100 93 100 3.7-5.6 1102=100, 1106/3134=77, 1104/3133=74, 1103/2.1=74...(13) H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.7-10.5 Violated in 8 structures by 0.24 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.8-3.9 106=99, 1928/2.1=77, 3.0/1783=69, 1936/2.1=65...(27) H ARG 78 - QD2 LEU 73 far 0 59 0 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 3.5-5.4 5.0=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 8.4-10.6 Violated in 7 structures by 0.09 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 2.1-4.6 262=99, 2.8/198=88, 2.6/227=87, 255/3.1=67...(23) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.98: H ALA 42 + QB ALA 42 OK 94 100 100 94 2.0-2.2 700=87, 4.6/727=17, 4.6/698=15, 701/5.7=11...(10) H ALA 43 + QB ALA 42 OK 63 78 100 80 2.5-3.0 3.5=46, 4.6/700=18, 699/2.1=16, 1654/4.6=15...(10) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.3-10.7 H VAL 119 - QB ALA 102 far 0 43 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 99 4.4-4.6 457/2.9=66, 5.3=44, 469/3448=40, 1135/5.6=33...(19) H GLY 127 - QB ALA 102 far 1 52 3 - 4.2-15.1 Violated in 20 structures by 0.48 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.8-3.0 242=97, 230/2.9=52, 3.0/3558=41, 495/1218=24...(17) H ILE 100 - QB ALA 102 far 0 100 0 - 4.8-5.2 H TRP 72 - QB ALA 42 far 0 47 0 - 7.3-8.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.6-10.4 QE PHE 47 - QB ALA 42 far 0 67 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.1 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-5.1 H GLY 106 - QB ALA 102 far 0 76 0 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 2 out of 3 assignments used, quality = 0.69: QG GLN 105 + QB ALA 102 OK 51 78 65 99 4.1-6.0 ~1587=55, 1588/2.1=53, 1215/1218=48, 2.3/1223=44...(13) HG2 GLN 101 + QB ALA 102 OK 37 100 38 100 4.1-6.2 1.8/4091=53, 5.5/1210=39, 4097=38, 4109/5.3=38...(21) HB2 PRO 98 - QB ALA 102 far 12 81 15 - 4.8-6.0 Violated in 8 structures by 0.06 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.93: QD ARG 46 + QB ALA 42 OK 82 99 100 82 2.9-4.8 694/3.5=42, 1580/2.1=33, 712/6.0=28, 1580/4.5=25 QD ARG 103 + QB ALA 102 OK 61 66 95 96 2.1-5.7 3552/3558=60, 3560/242=51, 6.4=32, 3561/6.2=29...(10) QD ARG 124 - QB ALA 102 far 0 38 0 - 5.3-12.7 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.2-8.4 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 8.1-10.1 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.2-10.8 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.5-12.1 Violated in 1 structures by 0.01 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.1-3.6 3.6=100 ?HB3 LEU 73 - HD3 ARG 44 far 10 58 18 - 5.3-8.2 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.5-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 11 85 13 - 5.3-8.2 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.94: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 1.9-3.8 3.6=100 QD1 LEU 73 + HD3 ARG 44 OK 31 100 43 73 4.6-7.4 206/200=37, 1926/186=29, 8.4/1832=20, 261/1836=18 ?HB3 LEU 73 - HD3 ARG 44 far 7 39 18 - 5.3-8.2 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 6.0-10.2 HB3 ASP 37 - HD2 ARG 44 far 0 76 0 - 8.1-15.6 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.0-3.9 3.6=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 6.6-11.1 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 poor 17 87 20 - 4.6-7.7 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 54 68 88 91 2.5-7.0 5.3/256=38, 2643/3.8=35, 2633/5.8=31, 1812/1.8=27...(9) QB PRO 40 - HB2 ARG 44 far 17 100 18 - 4.3-7.5 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-3.9 3.6=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.0-11.1 HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 9.7-13.8 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.1-3.7 1.8/1810=88, 4.1/1846=53, 4.1/745=52, 662/663=44...(10) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.94: HB2 PHE 47 + HA ARG 44 OK 94 99 98 97 3.0-5.3 1.8/1809=71, 674/1846=49, 742/745=47, 7.0/663=27...(8) QD ARG 46 - HA ARG 44 far 12 71 18 - 4.4-6.5 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.3-8.9 Violated in 6 structures by 0.09 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 11 89 13 - 4.7-8.5 ?HB3 LEU 73 - HB3 ARG 44 far 11 63 18 - 4.7-7.5 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 65 68 98 97 1.9-5.4 3.9/226=41, 2643/3.8=34, 2633/5.8=30, 1807/1.8=27...(15) QB PRO 40 + HB3 ARG 44 OK 32 100 50 64 3.8-6.5 1567/226=35, 1629/1825=14, 1827/2.9=12, 695/7.0=11...(6) Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 1.9-3.8 3.6=100 HB2 CYS 69 + HB3 ARG 44 OK 29 92 85 37 3.3-8.0 1149/3.0=21, 246/283=9, 1826/2.9=7, 2550/206=3 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 9.5-11.8 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.57: HB2 LEU 45 + HD2 ARG 44 OK 57 97 100 58 3.4-4.9 685/6.2=24, 7.3/705=16, 1872/8.9=10, 9.0=10...(7) HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 8.1-11.2 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 9.5-12.6 QE MET 83 - HD2 ARG 44 far 0 63 0 - 9.8-11.4 Violated in 19 structures by 0.35 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: HB2 MET 83 + HD3 ARG 44 far 0 90 0 - 8.5-11.3 Violated in 20 structures by 4.67 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.98: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-2.9 2.9=100 QD1 LEU 73 + HG3 ARG 44 OK 29 73 73 55 4.4-7.2 195/199=29, 261/263=21, 7.3/1827=10, 1801/3.0=9 ?HB3 LEU 73 - HG3 ARG 44 poor 19 43 45 - 5.1-8.8 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG3 ARG 44 far 4 85 5 - 5.1-8.8 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.2-9.7 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 5 assignments used, quality = 0.73: QB ALA 43 + HG3 ARG 44 OK 73 85 88 98 3.4-6.2 3.6/707=69, 1825/2.9=55, 6.6=50, 258/263=28...(10) HG LEU 45 - HG3 ARG 44 poor 19 71 30 89 3.4-8.0 ~1818=48, 1949/4.8=47, 758/6.3=32, 8.3=25 ?HB3 LEU 73 - HG3 ARG 44 poor 17 50 35 - 5.1-8.8 QG ARG 48 - HG3 ARG 44 poor 9 63 68 22 2.4-8.7 1825/2.9=10, 748/6.3=9, 686/4.8=3 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.1-11.2 Violated in 4 structures by 0.17 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.7-4.7 716/3.8=81, 5.8=65, 1651/226=43, 1824/2.9=42...(15) QG ARG 48 - HB3 ARG 44 poor 19 90 65 32 3.7-8.4 748/6.5=14, 6.9/3237=7, 686/4.6=6, 1824/2.9=5 ?HB3 LEU 73 - HB3 ARG 44 poor 18 48 38 - 4.7-7.5 HG LEU 45 - HB3 ARG 44 far 5 95 5 - 5.4-7.6 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 6.6-10.0 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.8 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 11 92 40 29 4.4-8.2 1149/4.0=16, 1813/2.9=14 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.3-12.3 HB3 ASP 37 - HG3 ARG 44 far 0 76 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.8-3.9 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 55 68 88 92 2.1-7.7 5.3/263=39, 6.5/199=34, 2643/4.9=28, 2633/6.6=24...(10) QB PRO 40 + HG3 ARG 44 OK 34 100 73 47 3.4-8.3 251/263=19, 1629/6.6=11, 1812/2.9=11, 695/7.7=9 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.1-11.3 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 9.6-13.3 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.6-3.6 4.0=100 HB3 TRP 72 + HG2 ARG 44 OK 48 68 90 78 3.2-7.6 2643/4.9=27, 2633/6.6=23, 1827/1.8=23, 1807/2.9=22...(7) QB PRO 40 - HG2 ARG 44 poor 17 100 45 38 4.2-8.3 1827/1.8=14, 1812/2.9=11, 1629/6.6=11, 695/7.7=9 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 5.1-9.2 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 8.3-15.3 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.68: HD1 TRP 72 + HD3 ARG 44 OK 68 68 100 100 3.3-5.2 2.6/1836=76, 648/2.9=72, 5.0/186=68, ~263=47...(10) HZ PHE 47 - HD3 ARG 44 far 4 76 5 - 5.5-11.1 H LEU 86 - HD3 ARG 44 far 0 95 0 - 8.5-11.2 Violated in 1 structures by 0.01 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.99: HH2 TRP 72 + HD3 ARG 44 OK 92 92 100 100 3.6-5.3 200=92, 2.5/186=91, 184/1.8=83, ~199=46...(9) HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 3.3-4.2 186=87, 2.5/200=84, 199/3.0=66, ~184=60...(11) QE PHE 47 - HD3 ARG 44 poor 15 93 28 59 3.6-8.7 ~1837=48, 1838/1.8=11, 1843/5.2=10 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 2.7-5.1 715/3.6=84, 5.8=79, 3.0/1149=62, 705/1.8=59...(12) Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 2.8-4.2 2.8/186=94, 253=76, 2.6/1832=72, 263/3.0=67...(12) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.24: QD PHE 47 + HD2 ARG 44 OK 24 99 70 35 4.5-7.4 103/7.5=21, 2.2/1838=12, ~1833=5 Violated in 11 structures by 0.64 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 3 assignments used, quality = 0.97: HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 4.8-5.9 186/1.8=86, 199/3.0=70, 2.5/184=70, ~200=66...(10) HH2 TRP 72 + HD2 ARG 44 OK 66 92 73 100 4.8-6.3 200/1.8=88, 184=74, ~186=72, ~199=51...(6) QE PHE 47 + HD2 ARG 44 OK 26 93 38 74 4.6-8.9 2.2/1837=68, 1843/5.2=11, 1833/1.8=7 Violated in 2 structures by 0.03 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.2-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.2-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.51: HD1 TRP 72 + HA ARG 44 OK 39 87 45 99 3.8-6.9 54/3.0=74, 223/4.8=62, 226/3.0=47, ~256=43...(10) HZ PHE 47 + HA ARG 44 OK 20 92 25 88 5.6-7.9 5.8/1810=45, 5.8/1809=43, 2.2/1843=36, 8.2/1846=23 H LEU 86 - HA ARG 44 far 0 100 0 - 9.6-11.0 Violated in 15 structures by 0.38 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 3 out of 4 assignments used, quality = 0.98: QE PHE 47 + HA ARG 44 OK 89 97 95 96 3.3-6.2 4.4/1810=61, 4.4/1809=56, 6.3/745=35, 6.5/1846=35...(9) H TRP 72 + HA ARG 44 OK 75 95 93 85 4.6-6.2 1652/4.8=66, 5.4/1842=30, 283/3.0=28, 229/230=10 HZ2 TRP 72 + HA ARG 44 OK 22 99 23 98 5.5-8.0 199/4.0=70, 186/5.2=60, ~256=42, 195/3.0=35...(9) H GLU 67 - HA ARG 44 far 0 60 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 2.9-3.6 676=76, 397/663=73, 674/1810=71, 4.1/1809=62...(14) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.6-4.1 663=99, 126/3.6=92, 127/3.0=86, 397/1846=64...(19) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 3.3-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 1.8-3.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 2.6-4.3 147/147=75, 186/3.0=68, 2395/2368=63, 107=60...(13) HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.0-7.9 H PHE 50 - HA LEU 45 far 0 52 0 - 6.6-7.9 H LEU 96 - HA LEU 62 far 0 92 0 - 7.6-9.8 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 7.8-9.2 H PHE 50 - HA LEU 62 far 0 71 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 0.99: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.8-5.3 234/2.9=85, 291/3.6=78, 315/3.0=74, 1341/1783=70...(12) HZ2 TRP 72 + HA LEU 73 OK 82 99 83 100 4.6-6.7 191/2.9=92, 198/1783=87, ~255=48, 1935/4.3=42...(9) QE PHE 47 - HA LEU 73 far 0 97 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.77: H GLY 121 + HA LEU 118 OK 77 78 100 98 3.2-3.7 619=77, 3907/3.0=47, 1318/4004=31, 3909/3.0=29...(10) H VAL 104 - HA LEU 118 far 0 78 0 - 7.2-8.4 H ALA 115 - HA LEU 118 far 0 100 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-4.1 5.5=94, 1.7/1859=87, 446/1860=52, ~1155=46 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.79: HE21 GLN 91 + HA GLN 91 OK 79 81 100 98 2.2-3.8 5.5=81, 1.7/1858=75, ~1155=41, 447/1860=21...(6) HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.3-9.2 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H ALA 95 + HA GLN 91 OK 99 100 100 100 3.9-4.5 3.4/3220=81, 426/3.6=64, 431/1861=51, 3241/5.4=49...(11) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: H GLY 94 + HA GLN 91 OK 99 100 100 99 3.4-4.1 2.9/3220=67, 435=58, 430/3.6=48, 431/1860=44...(13) H GLU 90 + HA GLN 91 OK 55 63 100 88 4.8-5.1 403/3.0=45, 6.4=30, ~1157=29, 406/3.6=27...(7) Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.92: H LEU 93 + HA GLN 91 OK 92 92 100 100 4.5-5.1 421/3.6=78, 439/1860=51, 5.9/3220=50, 444/5.9=50...(13) H LEU 62 - HA GLN 91 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 2.9-3.9 1188/3332=69, 1185/3330=60, 3.6/3274=58, 1189/3260=49...(15) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.8-4.0 148/3332=63, 2.2/112=52, 440/2.9=52, 3296/3.9=47...(20) Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.7-4.1 431/3.6=89, 2.9/3274=82, 439/2.9=80, 1113/3332=59...(22) HE21 GLN 101 + HA LEU 93 OK 95 100 98 97 4.2-5.9 1201/3332=68, 455/5.3=59, 1202/3260=48, 3361/3330=28...(7) Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.3-7.8 H ALA 117 - HA LEU 93 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 62 - HA LEU 93 far 0 96 0 - 8.4-9.7 HE1 HIS 51 - HA LEU 93 far 0 68 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 4 78 5 - 4.5-7.5 Violated in 20 structures by 1.98 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 3.0-4.3 665/1.8=90, 4.6=86, 125/1870=63, 669/1939=58...(14) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.1-3.5 4.0=87, 685/1.8=86, 686/3.0=60, 688/3.1=57...(15) Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-2.4 883=99, 885/1.8=73, 884/3.0=56, 176/899=48...(17) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-3.0 685=91, 687/1.8=63, 686/3.0=45, 688/3.1=41...(17) H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.1-5.6 H LEU 93 - HB2 LEU 62 far 0 98 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 3.2-4.2 665=91, 667/1.8=81, 125/685=64, 671/3.1=52...(16) Violated in 2 structures by 0.01 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 59 + HB3 LEU 62 OK 95 100 95 100 3.8-4.8 2198/1.8=80, 2196/3.1=58, 877/885=55, 2195/3.1=47...(15) HA PRO 112 - HB3 LEU 62 far 2 76 3 - 4.6-6.2 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 5.6-7.8 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.8-9.5 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.8-11.0 Violated in 16 structures by 0.26 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.6-3.1 2198=99, 1873/1.8=76, 877/883=62, 2196/3.1=58...(14) HA ARG 46 - HB2 LEU 45 far 4 73 5 - 4.9-5.6 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 5.6-10.4 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 5.6-6.9 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 7.0-8.5 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.8-9.2 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 4 78 5 - 4.6-6.6 Violated in 20 structures by 1.71 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.5-3.5 4.0=90, 883/1.8=87, 884/3.0=69, 176/901=57...(18) H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.1-6.3 H LEU 93 - HB3 LEU 62 far 0 100 0 - 5.3-8.9 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.8-3.2 899=96, 901/1.8=86, 176/883=72, 905/3.1=52...(10) H ALA 117 - HB2 LEU 62 far 0 78 0 - 6.4-7.5 H HIS 51 - HB2 LEU 62 far 0 95 0 - 9.7-11.8 H THR 56 - HB2 LEU 62 far 0 78 0 - 9.7-10.7 H GLU 90 - HB2 LEU 62 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.5-4.7 4006/4013=85, 1882/1.8=83, 616/1327=75, 4002/3.0=73...(9) Violated in 2 structures by 0.00 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 2.8-4.4 4.6=94, 593/1327=82, 1884/1.8=77, 3989/3.0=59...(20) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.0-4.1 4006/3.1=79, 1879/1.8=73, 4002/3.0=69, 616/1326=68...(9) Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.1-4.3 4.6=94, 593/1326=78, 1881/1.8=77, 3985/3.0=58...(19) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.4-4.8 1319=87, 617/3986=83, 1318/3.0=81, 1322/3.1=81...(11) H VAL 104 + HB2 LEU 122 OK 42 98 73 58 4.5-6.5 726/3.1=28, 4.7/568=19, ~452=19, 726/3.1=10 H GLY 128 - HB2 LEU 122 far 0 89 0 - 8.6-16.8 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.81: HA LEU 86 + HB3 LEU 89 OK 81 100 85 96 4.4-5.6 1888/1.8=71, 3088/1131=57, 408/1146=52, 6.9/1120=16...(6) Violated in 18 structures by 0.37 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.89: HA LEU 86 + HB2 LEU 89 OK 89 97 98 94 3.3-4.6 1886/1.8=70, 3088/3.9=53, 408/1144=47, 5.4/325=14 Violated in 2 structures by 0.07 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.6-3.0 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 3.0-4.0 4.6=99, 1144/1.8=96, 1145/3.0=74, 412/1131=72...(13) H GLY 94 - HB3 LEU 89 far 0 87 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-3.2 2.1/1895=94, 2.1/1896=94, 3.1/1900=89, 106/753=83...(17) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.1 2.1/1896=91, 2.1/1894=89, 3.1/1900=85, 1928/753=80...(15) HB3 ARG 44 -?HB3 LEU 73 far 2 83 3 - 4.7-7.5 Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.4-3.0 2.1/1895=92, 2.1/1894=89, 3.0/1900=87, 1936/753=74...(9) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 2 out of 9 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.1-5.0 1782/1894=91, 1635/1895=87, 1912/1896=84, 3.3/1898=81...(12) QB LEU 84 +?HB3 LEU 73 OK 31 95 33 100 4.3-7.7 2938/1894=78, 2939/1895=72, 2.3/1933=49, 6.8/1898=47...(10) HG2 ARG 70 -?HB3 LEU 73 far 6 73 8 - 5.2-9.7 Violated in 5 structures by 0.05 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.95: HG3 MET 83 +?HB3 LEU 73 OK 95 98 98 100 2.7-5.3 2956/1894=83, 3.3/1897=69, 2955/1895=68, 1.8/2961=52...(9) QB GLN 71 -?HB3 LEU 73 far 11 87 13 - 5.7-8.5 Violated in 5 structures by 0.10 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-3.0 2649=100, 3.0/753=95, 2.9/1900=94, 1783/1894=86...(11) Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76, 1895/3.1=75, 2649/2.9=75...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 85 97 100 88 1.8-1.8 8277/3.1=37, 754/4.0=36, 236/2.9=27, 1003/4.6=24...(10) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.2-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 64 69 100 94 2.4-3.0 2.1/1920=44, 2.1/243=39, 1910=39, 4.3/235=30...(8) Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 4 out of 18 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.8-3.9 1782/3.1=84, 1635/3.1=81, 1912/3.0=72, 8128/4.0=60...(20) QE MET 83 +?HB3 LEU 73 OK 85 90 100 94 2.1-5.0 1635/1920=41, 1782/243=41, 1912/1910=37, 8128/752=36...(8) QB LEU 84 + HB2 LEU 73 OK 40 95 43 100 4.9-7.9 8247/1.8=84, 2938/3.1=69, 2939/3.1=58, ~2997=53...(20) HB3 ARG 74 + HB2 LEU 73 OK 23 60 45 85 5.1-7.1 3.9/998=32, 6.8=32, 6.8/1900=30, 4.8/2679=26...(7) QB LEU 84 -?HB3 LEU 73 poor 18 83 33 66 4.3-7.7 2938/243=36, 2939/1920=34, 6.8/1903=18 HG2 ARG 70 - HB2 LEU 73 far 9 73 13 - 5.0-9.7 HG2 ARG 70 -?HB3 LEU 73 far 5 62 8 - 5.2-9.7 QD LYS 80 - HB2 LEU 73 far 2 65 3 - 5.1-10.6 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.0-9.1 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.6-9.1 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 13 assignments used, quality = 0.96: HG3 MET 83 + HB2 LEU 73 OK 91 93 98 100 2.4-5.2 2956/3.1=62, 2955/3.1=46, ~2949=43, 2981/1076=43...(27) HG3 MET 83 +?HB3 LEU 73 OK 54 82 98 68 2.7-5.3 2956/243=34, 2955/1920=30, 3.3/1902=28, 6.8/1902=3 QB GLN 71 -?HB3 LEU 73 far 2 90 3 - 5.7-8.5 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.2-8.9 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 6.7-9.8 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 7.8-13.6 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 8.3-10.6 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 8.6-12.9 Violated in 1 structures by 0.03 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.90: HA ARG 70 +?HB3 LEU 73 OK 90 95 95 100 2.8-6.4 319/753=85, 2610/999=68, 1905/1900=50, 2996/1933=50...(9) Violated in 10 structures by 0.28 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.90: HA ARG 70 + HB2 LEU 73 OK 78 95 83 99 2.7-6.5 1904/1.8=80, 2610/4.6=67, 319/4.0=56, 2688/2679=38...(8) HA ARG 70 +?HB3 LEU 73 OK 57 83 90 76 2.8-6.4 2610/998=42, 319/752=39, 2688/2679=33 Violated in 4 structures by 0.03 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.0-3.5 753=100, 3.0/2649=91, 1928/1895=86, 4.0/1900=85...(13) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.7-3.9 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 97 2.0-3.5 752=46, 3.0/235=41, 1928/1920=41, 290/998=37...(9) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 87 92 100 95 2.4-3.0 1920/2.1=45, 243/2.1=43, 752/1936=37, 235/4.3=34...(8) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78, 3.1/1895=77, 2.9/2649=77...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 1 out of 9 assignments used, quality = 0.97: QE MET 83 + HG LEU 73 OK 97 100 98 100 1.9-4.8 1782/2.1=86, 1635/2.1=84, 8122=65, 1897/3.0=37...(17) QB LEU 84 - HG LEU 73 far 8 81 10 - 4.7-6.5 HG LEU 86 - HG LEU 73 far 3 60 5 - 4.8-8.6 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 5.0-7.7 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 5.1-10.7 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.4-8.1 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 7.0-13.0 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.6-12.9 HB2 LEU 45 - HG LEU 73 far 0 81 0 - 9.8-14.4 Violated in 7 structures by 0.16 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 73 far 5 97 5 - 5.4-11.9 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 6.7-9.8 HB VAL 88 + HG LEU 73 far 0 63 0 - 7.6-10.1 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 8.3-13.6 Violated in 20 structures by 2.00 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.6-3.8 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 5.9-10.1 QD ARG 46 - HG LEU 73 far 0 76 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 15 39 100 38 2.4-3.0 1777/2.1=14, 755/1936=7, 237/4.3=7, 242/3.0=6...(8) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 4.2-8.3 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 2.59 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QD1 LEU 73 OK 92 93 100 98 1.6-2.0 2997=78, 3067/2.1=34, 2.1/2993=28, 1636/1635=27...(20) QD1 LEU 87 + QD1 LEU 73 OK 84 93 93 98 1.6-3.7 3115=61, 2.1/3110=43, 3133/2.1=28, ~3134=19...(21) ?HB3 LEU 73 + QD1 LEU 73 OK 53 96 100 55 1.9-3.1 1932/2.1=17, 8122/1635=13, 1901/3.1=12, 754/1928=9...(9) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.3-9.0 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.5-10.9 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.1 1895=70, 1896/2.1=64, 1894/2.1=61, 1900/3.1=60...(15) QD2 LEU 87 + QD1 LEU 73 OK 62 65 95 99 1.6-3.7 2.1/3115=63, 3110=61, 3134/2.1=36, 2.1/3125=29...(24) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.1-9.3 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 86 92 100 94 1.9-3.1 242=39, 243/2.1=35, 1910/2.1=35, 752/1928=33...(10) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 4 out of 10 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 94 99 95 100 1.6-4.2 1635=91, 1782/2.1=61, 1636/2997=61, 8122/2.1=53...(25) QB LEU 84 + QD1 LEU 73 OK 63 68 93 100 2.9-4.3 2.3/2997=74, 2.5/2993=47, 2.5/2940=36, 2938/2.1=32...(28) HG LEU 87 + QD1 LEU 73 OK 52 65 80 99 1.9-5.1 2.1/3115=70, 2.1/3110=68, ~3134=34, ~3133=31...(19) HG LEU 86 + QD1 LEU 73 OK 28 73 45 86 2.9-6.7 ~3068=37, 3066/2.1=29, ~3065=22, 3075/1100=17...(12) HB2 LEU 86 - QD1 LEU 73 far 13 89 15 - 3.0-6.7 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.8-7.3 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.9-9.2 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.4-10.0 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 7.5-10.7 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.3-4.0 4.1=90, 1783/2.1=80, 3.0/1928=64, 2.9/1895=58...(37) QD ARG 74 - QD1 LEU 73 far 11 60 18 - 4.3-7.0 HD2 ARG 70 - QD1 LEU 73 far 2 100 3 - 4.7-8.6 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 7.5-11.4 Violated in 1 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.6-3.0 2940=78, 4.0/2997=76, 3.7/2993=65, 2.5/2939=64...(25) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.8-7.6 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 2.9-4.8 2972=96, 8316/2997=91, 2973/2.1=87, 1640/1635=74...(21) Violated in 3 structures by 0.02 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.99: HE3 TRP 72 + QD1 LEU 73 OK 95 100 95 100 2.3-4.9 211/2.1=65, 208/3.1=56, 210=48, ~218=38...(20) HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 2.9-4.8 218/2.1=55, 215/3110=50, 217=42, ~207=40...(21) Violated in 1 structures by 0.01 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 3 out of 5 assignments used, quality = 0.96: HZ2 TRP 72 + QD1 LEU 73 OK 80 100 80 100 2.4-6.0 198/2.1=82, 191/3.1=70, ~207=49, 192/3110=43...(25) H TRP 72 + QD1 LEU 73 OK 57 76 75 99 3.2-6.0 234/3.1=58, 4.7/1928=52, 1341/2.1=47, 291/5.0=35...(19) HH2 TRP 72 + QD1 LEU 73 OK 52 60 88 100 2.7-5.5 ~198=50, 207/2.1=48, 204/3110=48, ~218=47...(23) QE PHE 47 - QD1 LEU 73 far 18 100 18 - 4.7-6.5 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 2.9-5.0 1103=100, 1102/2.1=87, 1104/3115=86, 1106/3110=85...(13) H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.6-4.0 755=71, 106/2.1=65, 1936/2.1=55, 753/3.1=54...(27) Violated in 5 structures by 0.06 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.7-4.4 5.0=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 84 97 100 86 1.9-3.2 8277/2.1=40, 754/106=34, 236/1783=26, 8122/1782=20...(9) QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 6.7-10.5 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.6-9.8 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QD2 LEU 73 OK 95 100 95 100 2.1-4.1 3067=78, 2997/2.1=75, 1636/1782=47, 2.3/2938=41...(29) QD1 LEU 87 + QD2 LEU 73 OK 65 100 65 100 1.7-4.9 3115/2.1=68, 3133=60, 2.1/3134=59, 3117/2938=35...(23) ?HB3 LEU 73 + QD2 LEU 73 OK 60 94 100 63 1.9-3.2 1918/2.1=21, 209/211=12, 8122/1782=11, 2954/2956=11...(9) QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.3-10.8 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 8.2-10.2 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 84 +?HB3 LEU 73 OK 75 100 75 100 1.9-5.1 2997/1895=86, 3067/1894=76, 2996/1904=57, 1636/1897=51...(15) QD1 LEU 87 +?HB3 LEU 73 OK 74 100 75 98 1.8-7.2 3115/1895=81, 3133/1894=73, 3094/208=34, 3117/1897=15...(10) Violated in 4 structures by 0.02 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.78: HE3 TRP 72 + HG LEU 73 OK 62 96 65 100 2.8-6.7 211/2.1=82, 208/3.0=74, ~218=55, 210/2.1=47...(14) HZ3 TRP 72 + HG LEU 73 OK 41 68 60 100 3.4-6.9 218/2.1=58, ~207=57, ~211=55, ~208=46...(19) Violated in 11 structures by 0.31 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.82: HZ2 TRP 72 + HG LEU 73 OK 72 100 73 100 3.3-6.6 198/2.1=92, 191/3.0=83, ~207=59, ~262=45...(19) H TRP 72 + HG LEU 73 OK 34 81 43 100 3.8-7.0 234/3.0=72, 1341/2.1=60, 4.7/1936=57, 291/5.4=41...(14) QE PHE 47 - HG LEU 73 far 0 100 0 - 6.3-9.5 H GLU 67 - HG LEU 73 far 0 81 0 - 9.1-11.9 Violated in 12 structures by 0.31 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.5-4.5 1928/2.1=82, 106/2.1=79, 753/3.0=69, 5.2=52...(25) H ARG 78 - HG LEU 73 far 0 65 0 - 5.8-9.4 Violated in 5 structures by 0.09 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 far 3 54 5 - 4.0-5.8 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.3-9.0 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 7.0-11.4 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 far 7 57 13 - 4.3-7.1 HG LEU 73 - QG ARG 74 far 3 28 10 - 3.3-7.5 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=93, 1.8/1941=52, 1942/2.1=41, 2.9/761=38...(15) HB3 LEU 93 - QD1 LEU 89 far 6 42 15 - 2.7-6.7 QB ALA 115 - QD1 LEU 89 far 5 51 10 - 2.6-4.8 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 6.9-9.2 Violated in 2 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 11 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 7 100 8 - 2.8-7.0 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.6-6.9 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.5-9.5 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 7.6-10.5 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 7.9-12.3 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 9.1-12.0 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.8-13.6 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 14 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-2.4 3.1=82, 1.8/1939=63, 2.9/761=35, 1583/1948=31...(16) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 far 4 59 8 - 3.6-5.7 QB ARG 48 - QD1 LEU 45 far 2 65 3 - 3.7-6.3 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 4.7-7.6 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 5.8-7.2 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 6.4-9.5 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 7.2-10.2 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 7.8-12.0 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.1-10.8 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 8.1-14.0 QB LEU 84 - QD1 LEU 45 far 0 100 0 - 9.4-14.2 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.99: HB3 LEU 45 + QD2 LEU 45 OK 97 99 100 98 2.1-3.2 3.1=65, 1939/2.1=48, 2.9/764=40, 1.8/1944=29...(15) QB ALA 115 + QD2 LEU 89 OK 68 96 100 71 2.2-3.2 1680=35, 1687/3200=19, 2.9/1287=16, 3742/3744=15...(10) HB3 LEU 93 - QD2 LEU 89 far 4 59 8 - 3.2-5.5 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 9 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD2 LEU 45 poor 17 99 48 36 2.7-5.7 747/1954=20, 748/764=14, 2.1/1944=4, 686/4.4=3 QG ARG 46 - QD2 LEU 45 poor 10 81 28 46 2.7-6.2 4.2/1955=19, 6.4/764=10, 6.9=8, 7.6/1954=6...(7) QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.4-7.2 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.7-7.9 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 8.2-12.2 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 8.9-10.3 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 12 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.3-3.2 3.1=77, 2.9/764=45, 1941/2.1=43, 1.8/1942=42...(13) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD2 LEU 89 poor 19 97 68 29 2.7-4.3 1682/1680=15, 1262/3199=15, 3179/2.1=2 QB ARG 48 - QD2 LEU 45 poor 13 65 63 32 2.5-4.5 3.3/1954=19, 747/764=8, 2.1/1943=8 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 5.8-7.3 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 6.7-7.8 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.1-9.2 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 7.6-8.8 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 7.7-11.5 QE MET 83 - QD2 LEU 89 far 0 83 0 - 9.4-11.1 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 7.0-11.4 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.75: HA ALA 42 + QD1 LEU 45 OK 75 83 95 95 1.9-4.3 1581=78, 1583/3.1=44, 2.9/1951=23, 36/2.1=17...(9) HA GLU 90 - QD1 LEU 89 far 9 61 15 - 2.9-5.4 HA ALA 43 - QD1 LEU 45 far 2 99 3 - 3.8-6.8 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 7.6-9.6 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.8-11.7 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 7.9-12.2 Violated in 5 structures by 0.11 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 1.8-4.0 686=82, 688/2.1=67, 690/2.1=64, 685/3.0=63...(14) H LEU 45 - QG ARG 74 far 0 60 0 - 9.4-12.2 Violated in 5 structures by 0.08 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-4.2 688=95, 1949/2.1=77, 690/2.1=74, 685/3.1=70...(16) H LEU 93 - QD1 LEU 89 far 7 45 15 - 2.9-6.5 H LEU 62 - QD1 LEU 89 far 0 60 0 - 8.6-11.5 Violated in 8 structures by 0.02 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.84: H ALA 42 + QD1 LEU 45 OK 77 98 83 95 4.0-5.9 2.9/1948=87, ~1583=38, 579/6.8=28, ~36=14 H ALA 43 + QD1 LEU 45 OK 31 68 50 90 4.1-6.6 3.6/1948=77, 121/6.8=21, 8.0/1950=19, 1654/7.7=14...(6) H GLU 85 - QD1 LEU 89 far 10 54 18 - 4.1-7.1 H VAL 119 - QD1 LEU 89 far 0 45 0 - 7.5-10.2 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.2-13.2 Violated in 12 structures by 0.26 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 2.1-5.0 669=100, 665/3.1=79, 671/2.1=76, 667/3.1=74...(17) H LEU 87 - QD1 LEU 89 far 1 41 3 - 5.4-6.8 H LEU 87 - QD1 LEU 45 far 0 78 0 - 8.3-13.5 Violated in 11 structures by 0.24 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.3-4.2 3.0/764=75, 686/2.1=72, 688/2.1=71, 4.4=69...(16) H LEU 93 + QD2 LEU 89 OK 55 81 93 73 3.3-4.9 1175/3.1=34, 4.6/3200=34, 444/3185=32, 1863/8.6=9 H LEU 62 - QD2 LEU 89 far 0 98 0 - 8.2-9.2 Violated in 2 structures by 0.01 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.99: H ARG 48 + QD2 LEU 45 OK 99 100 100 99 4.1-5.0 748=87, 1958/764=74, 745/6.4=34, 132/7.8=24...(9) H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.1-9.9 H ARG 74 - QD2 LEU 45 far 0 76 0 - 9.7-13.6 Violated in 6 structures by 0.06 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.3-4.7 3.6/764=82, 665/3.1=81, 669/2.1=79, 667/3.1=77...(17) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.5-7.5 H LEU 87 - QD2 LEU 45 far 0 65 0 - 9.3-12.6 Violated in 2 structures by 0.01 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.4-3.5 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 9.5-10.9 H LEU 87 - HA LEU 45 far 0 97 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 4 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 53 72 80 92 3.9-4.8 180/3.6=51, 911/5.0=31, 201/203=19, 6.8=16...(18) H LEU 93 - HA LEU 62 far 0 64 0 - 6.2-7.6 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.97: H ARG 48 + HA LEU 45 OK 97 100 100 97 3.2-3.9 138/759=59, 1954/764=58, 132/673=44, 745/5.3=36...(7) Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.7-3.7 664/2.1=93, 4.2=91, 661/2.1=75, 397/4.3=52...(15) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.7-3.7 661=90, 664/2.2=89, 1961/2.1=83, 2.9/53=70...(15) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 2 out of 7 assignments used, quality = 0.92: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.0-4.4 3562/2.5=74, 3.0/3552=67, 3568/3.3=61, 3566/3.3=60...(22) H ILE 100 + QD ARG 103 OK 26 95 30 91 4.3-7.2 3.0/3551=38, ~3548=36, ~3549=34, ~3455=27...(11) H TRP 72 - QD ARG 46 far 0 73 0 - 5.8-9.1 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.3-9.4 H GLU 67 - QD ARG 46 far 0 87 0 - 7.9-12.8 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.5-12.8 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 10.0-12.3 Violated in 5 structures by 0.02 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 3 60 5 - 3.3-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.5-8.9 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 8 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.1 2.2=100 HB3 ARG 103 + QD ARG 103 OK 72 80 100 91 2.1-2.6 3.3=56, 3.0/3552=28, ~448=25, 4.0/1963=15...(13) HB3 GLU 125 - QD ARG 103 far 5 97 5 - 3.1-9.8 HG LEU 122 - QD ARG 103 far 0 97 0 - 3.8-6.5 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 5.7-8.3 HG LEU 118 - QD ARG 103 far 0 97 0 - 6.3-9.9 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.3-13.5 HB2 ARG 74 - QD ARG 46 far 0 93 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.6 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.5-8.0 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.3 4.1=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.7-3.5 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.6 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.5-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 + HA PHE 47 far 0 60 0 - 8.4-10.9 QB ALA 63 + HA PHE 47 far 0 95 0 - 9.8-10.8 Violated in 20 structures by 4.36 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.9-3.2 2486=99, 2.1/2487=63, 2512/3.0=47, 306/101=46...(10) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 7 97 8 - 5.2-11.4 QB TYR 52 + HB2 PHE 47 far 0 97 0 - 9.8-11.7 Violated in 20 structures by 2.38 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.9 2.2=100 HG LEU 87 - QD ARG 48 far 8 78 10 - 4.3-7.7 HG LEU 86 - QD ARG 48 far 0 85 0 - 5.0-10.1 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 6.0-10.5 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.4-11.2 QE MET 83 - QD ARG 48 far 0 95 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 9 90 10 - 4.0-8.8 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.1-8.6 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.3-9.2 QG ARG 46 - QD ARG 48 far 0 90 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.9 2.2=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 100 1.8-4.7 2.2/1982=69, 1987/2.1=56, 4.3/744=53, ~1345=45...(10) HE21 GLN 105 - QD ARG 48 far 0 73 0 - 9.3-14.5 Violated in 3 structures by 0.01 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QD ARG 48 OK 87 87 100 100 1.9-4.5 2.2/1981=79, 1345/2.5=73, 1988/2.1=59, ~1346=48...(9) HZ2 TRP 72 - QD ARG 48 far 2 78 3 - 5.5-10.3 HH2 TRP 72 - QD ARG 48 lone 0 97 23 2 4.3-8.9 H GLU 67 - QD ARG 48 far 0 100 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 2.3-4.4 5.2=100 H ARG 74 - QD ARG 48 far 0 68 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.9-5.3 1981/2.1=85, 4.3/747=75, 2.2/1988=71, ~1982=61...(14) Violated in 1 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.4-5.5 1982/2.1=91, 1345/2.9=83, 2.2/1987=82, ~1981=69...(13) HZ2 TRP 72 - QG ARG 48 far 10 78 13 - 5.7-10.3 HH2 TRP 72 - QG ARG 48 lone 1 97 25 6 5.1-9.5 206/1825=3, 325/125=1 H GLU 67 - QG ARG 48 far 0 100 0 - 9.5-12.5 Violated in 1 structures by 0.03 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 1.9-4.0 4.4=99 H ARG 74 - QG ARG 48 far 0 89 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.6 3.3=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 3.0-3.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 3.4-5.6 ~1981=65, 1982/2.2=61, ~1987=58, 1988/2.1=52...(10) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 6.8-9.7 H TRP 72 - QB ARG 48 far 0 78 0 - 8.4-10.8 Violated in 2 structures by 0.03 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: HE22 GLN 91 + HA ARG 48 OK 92 97 100 94 3.8-5.7 1.7/414=93, 1162/3.4=12, ~1064=11 Violated in 3 structures by 0.03 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.84: HE21 GLN 91 + HA ARG 48 OK 84 87 100 96 2.4-5.3 414=84, 1.7/1995=69, 1064/3.4=12, 416/5.3=10 Violated in 3 structures by 0.03 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.4-3.9 141/3.6=90, 770=90, 773/6.0=47, 774/6.0=47...(8) QD PHE 92 - HA ARG 48 far 0 89 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 47 + HA ARG 48 OK 97 97 100 100 2.6-4.0 1981/1173=74, 6.0=74, 1987/3.4=64, 101/5.3=64...(9) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 + HA ARG 48 far 0 100 0 - 8.4-9.7 H LEU 89 + HA ARG 48 far 0 100 0 - 8.6-9.9 Violated in 20 structures by 3.21 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.87: HA ARG 46 + HB2 CYS 49 OK 87 90 100 97 2.5-5.0 2003/1.8=85, 757/760=75, 6.3/3185=5 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.86: HA ARG 46 + HB3 CYS 49 OK 86 92 100 93 2.5-5.4 2002/1.8=75, 757/761=73 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 8.3-10.1 Violated in 5 structures by 0.07 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.2-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.3-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.4-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.94: QB ALA 95 + HB3 PHE 50 OK 94 99 95 100 3.8-5.5 278/2.5=98, 1714/1.8=81, 8295/2370=66, 267/263=64...(14) QG ARG 48 - HB3 PHE 50 far 0 100 0 - 6.0-6.9 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.7-9.1 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.3-10.3 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.5-10.6 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.4-12.8 Violated in 5 structures by 0.10 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.8-4.9 279/2.5=95, 2498=94, 2013/1.8=82, 269/263=61...(9) Violated in 2 structures by 0.01 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.5-5.0 2.1/2370=99, 284/2.5=90, ~281=77, ~2014=73...(11) QD1 LEU 87 - HB3 PHE 50 far 10 100 10 - 6.1-9.1 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.2-9.6 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.7-3.0 2370=100, 281/2.5=87, 2014/1.8=76, 779/775=59...(14) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.67: QB ALA 95 + HB2 PHE 50 OK 67 100 68 100 3.7-6.4 1722/2.5=98, 1714=97, 2008/1.8=83, 1723/4.4=65...(14) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.4-7.4 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 8.3-10.3 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.4-10.6 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.7-12.6 Violated in 18 structures by 0.69 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 2.2-4.2 279/2.5=94, 2009/1.8=76, 778/772=59, 269/4.4=55...(9) Violated in 0 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 2.3-3.2 2370/1.8=89, 281/2.5=88, 779/772=61, 2359=58...(15) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.2-2.7 775=99, 772/1.8=86, 779/2370=39, 140/4.6=33...(12) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.8-8.9 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.7-4.2 4.6=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 8.6-9.6 H GLU 90 - HB3 PHE 50 far 0 65 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 7.1-8.2 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 772=100, 775/1.8=84, 140/781=35, 779/2014=33...(12) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.9-9.4 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.4-8.7 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.6-4.2 4.6=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 4.1-4.9 141/775=85, 2026/1.8=80, 756/3.0=73, 7.2=42...(9) Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 4.1-4.8 141/772=93, 2025/1.8=81, 756/3.0=80, 7.2=43...(11) Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 7.9-10.7 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.7-10.0 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 3.0-3.1 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 5.2-6.8 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.3 796=100, 75/81=41, 140/3.0=38, 781/3.0=35...(11) Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 4.9-5.7 QE PHE 47 - HA PHE 50 far 0 85 0 - 5.9-7.4 H GLU 67 - HA PHE 50 far 0 61 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.6-5.0 454/3.6=72, 453/3.0=53, 4.4/2034=47, 474/5.3=41...(16) H GLY 127 - HA GLU 99 far 2 98 3 - 2.7-15.4 Violated in 20 structures by 0.37 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.70: H ALA 102 + HA GLU 99 OK 70 79 100 89 4.3-4.8 467/2032=34, 3437/5.4=34, 2.9/440=24, 2241/3.4=19...(10) H GLY 106 - HA GLU 99 far 0 52 0 - 9.5-10.3 H LEU 62 - HA PHE 50 far 0 65 0 - 9.7-10.6 Violated in 19 structures by 0.24 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HA GLU 99 OK 100 100 100 100 4.4-4.5 1674/3.6=67, 1613/3.4=67, 4.4/2032=49, 1617/5.3=49...(21) QD1 ILE 100 - HA GLU 99 far 0 71 0 - 6.3-6.5 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.8-10.3 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 8.5-9.9 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.1-4.5 281/81=87, 2370/3.0=84, 779/3.0=78, 2014/3.0=76...(8) Violated in 0 structures by 0.00 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 9.9-11.3 Violated in 20 structures by 5.48 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 98 4.2-5.2 2041/1.8=80, 796/784=75, 6.2=43, 81/6.4=36 Violated in 15 structures by 0.24 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 99 4.0-4.4 2038/1.8=78, 796/782=77, 6.2=42, 81/6.4=35...(6) Violated in 1 structures by 0.01 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 54 + HB3 HIS 51 far 0 93 0 - 7.8-11.3 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 9.2-11.7 Violated in 20 structures by 4.19 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 + HB3 HIS 51 far 5 100 5 - 4.8-7.2 HB3 GLN 64 + HB3 HIS 51 far 0 98 0 - 9.7-12.0 Violated in 20 structures by 1.44 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 8.2-10.4 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 8.9-10.4 Violated in 20 structures by 3.95 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 7.0-8.8 HG LEU 96 + HB3 HIS 51 far 0 81 0 - 8.3-11.2 Violated in 20 structures by 1.97 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 51 OK 97 97 100 100 3.4-4.2 8174=95, 1718/3.0=83, 1727/4.3=65, 2051/1.8=58...(15) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 8.0-10.9 Violated in 1 structures by 0.02 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 54 + HB2 HIS 51 far 0 93 0 - 7.6-10.6 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 8.3-10.7 Violated in 20 structures by 3.94 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.66: QG GLU 53 + HB2 HIS 51 OK 66 83 83 97 4.3-6.0 2086=62, 2089/4.0=36, 2092/5.3=30, 2084/6.0=29...(12) HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 8.6-10.9 Violated in 20 structures by 0.57 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 54 + HB2 HIS 51 far 0 99 0 - 8.5-10.4 HG LEU 68 + HB2 HIS 51 far 0 93 0 - 9.4-12.3 HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 9.5-10.9 Violated in 20 structures by 3.78 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 51 far 2 95 3 - 5.6-8.0 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 9.0-10.0 Violated in 20 structures by 2.21 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 4.3-5.0 8174/1.8=99, 1718/3.0=91, 792/790=76, 787/782=63...(14) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.9-4.0 4.0=100 QD PHE 50 + HB3 HIS 51 OK 60 95 65 98 4.9-5.5 278/8174=66, 75/4.0=56, 81/2038=53, 2056/1.8=37...(7) QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.3-3.9 4.3=100 Violated in 1 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.5-3.7 4.0=94, 782/1.8=82, 796/2038=45, 320/4.0=40...(10) Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.8-3.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 89 95 98 97 4.8-5.2 75/782=57, 81/2041=53, 1722/2051=44, 6.4=33...(8) QE PHE 92 - HB2 HIS 51 far 0 96 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.3-2.6 782=98, 784/1.8=82, 796/2041=44, 320/4.0=39...(11) H THR 56 - HB2 HIS 51 far 0 90 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 4.0-4.3 4.3=100 Violated in 1 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.9-2.9 1713=100, 246/2.1=84, 8166/2.5=76, 1727/791=70...(18) QG ARG 48 - QB TYR 52 far 0 100 0 - 8.8-11.0 QG ARG 66 - QB TYR 52 far 0 76 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.5-4.8 1749=100, 252/2.1=96, 240/229=73, 3311/1713=61...(12) Violated in 3 structures by 0.03 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 2 out of 7 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 3.3-4.4 3426/2.1=76, ~241=71, 1.8/3382=67, ~245=65...(13) HA GLU 54 + QB TYR 52 OK 55 85 65 100 5.5-5.9 2184/2.1=68, 2183/229=64, ~243=51, ~2191=43...(12) HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.7-7.5 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 7.1-8.0 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.6-8.5 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.6-10.2 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 8 assignments used, quality = 0.78: QB ALA 63 + HA GLN 64 OK 60 62 100 96 3.7-3.8 1697/3.0=59, 1698/3.6=36, 5.0=33, 2321/3.7=27...(12) QB ALA 117 + HA GLU 114 OK 45 59 100 76 2.8-3.5 1296/577=50, ~1292=21, 155=19, 1693/3874=17 HB3 LEU 68 - HA GLN 64 far 2 50 5 - 4.0-8.1 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.5-8.8 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.3-10.2 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.8-8.4 QB ALA 63 - HA GLU 114 far 0 60 0 - 8.3-10.7 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 3.3-4.3 60/2.1=99, 72/2.5=92, 262=84, 1723/1713=76...(12) Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.5-3.9 4.0=100 H GLU 54 + QB TYR 52 OK 91 93 100 98 4.5-5.3 718/5.3=45, 61/2.1=43, ~2184=42, 6.4=37...(11) Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.3-4.7 2.2/41=100, 229/2.5=91, 5.7=60, ~62=53...(12) Violated in 0 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.0-2.4 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: HD2 HIS 51 + HA TYR 52 OK 96 100 100 96 4.1-4.6 69=63, 67/5.3=44, 2089/2084=42, 320/6.3=33...(7) QD PHE 50 + HA TYR 52 OK 96 97 100 100 3.7-4.2 2.2/72=72, 278/8166=71, ~262=52, ~2065=42...(13) QE PHE 92 - HA TYR 52 far 14 93 15 - 5.0-7.1 QD PHE 50 - HA GLN 64 far 0 64 0 - 5.6-6.7 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 50 + HA TYR 52 OK 99 100 100 100 2.3-3.0 72=78, 60/41=71, 262/2.5=67, 267/8166=51...(9) QE PHE 50 + HA GLN 64 OK 41 69 63 95 4.4-5.7 264/3.0=64, ~275=35, 265/3.0=34, ~276=29...(7) Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.1 799=94, 150/41=33, 2093/2084=32, 797/72=17...(7) H GLU 54 - HA TYR 52 far 0 93 0 - 5.1-5.5 H GLU 53 - HA GLN 64 far 0 70 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 1624=98, 1294/3.0=79, 856/868=42, ~1693=39...(10) QG2 THR 56 + HA GLU 53 OK 58 65 100 89 3.9-4.6 ~2101=33, 1766/96=25, 704=21, 1767/3.0=21...(11) QG2 THR 56 - HA ALA 117 far 0 62 0 - 9.6-10.9 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.77: QB ALA 55 + QG GLU 53 OK 77 99 78 100 3.4-4.9 1710=98, 1709/2.5=63, 1707/814=41, 5.2/2078=27...(12) Violated in 19 structures by 0.66 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.7-3.6 2081/2.5=60, 2582/2.5=59, 1766=56, 818/814=46...(16) HB3 LEU 62 - QG GLU 53 far 0 76 0 - 7.5-11.5 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 96 + QG GLU 53 far 0 100 0 - 8.0-10.7 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 8.1-9.6 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 8.7-11.4 Violated in 20 structures by 2.85 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 2 76 3 - 3.4-7.5 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 5.6-7.0 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 1.9-3.0 2582/1.8=76, 2078/2.5=70, 2.1/2101=60, 818/816=42...(13) HB3 LEU 62 - HB3 GLU 53 far 0 89 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 2.0-4.3 2081/1.8=78, 2078/2.5=72, 818/815=47, ~2101=46...(16) ?HB3 LEU 73 - QB ARG 70 poor 14 71 20 - 4.5-7.9 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.1-12.7 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.5-12.6 Violated in 1 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.4 2.5=100 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.2-8.9 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.6-10.5 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 8.9-10.6 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: HA TYR 52 + QG GLU 53 OK 99 100 100 99 3.2-4.7 2073/2093=71, 41/2088=55, 5.3/96=41, 2068/2087=33...(11) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.9-8.9 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.1-10.9 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.0-12.1 Violated in 1 structures by 0.03 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.9-5.7 2113/1710=70, 5.4/96=63, 2183/2087=60, 2186/814=59...(20) HD2 PRO 97 - QG GLU 53 far 0 99 0 - 6.7-8.3 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.3-9.5 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 9.8-12.4 Violated in 20 structures by 0.22 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.87: HB2 HIS 51 + QG GLU 53 OK 87 100 88 100 4.3-6.0 2048=83, 4.0/2089=51, 5.3/2092=45, 6.0/2084=43...(12) Violated in 12 structures by 0.19 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.3-5.7 2.2/2088=88, 236/2078=71, 2068/2084=61, 2183/2085=60...(14) Violated in 1 structures by 0.04 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.3-4.9 41/2084=70, 150/2093=62, 2.2/2087=60, 248/2078=55...(17) Violated in 1 structures by 0.02 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.96: HD2 HIS 51 + QG GLU 53 OK 94 100 100 94 2.0-4.2 67/96=60, 4.0/2086=40, 4.2/2092=39, 69/2084=28...(8) QD PHE 50 + QG GLU 53 OK 32 93 40 85 4.3-6.3 2.2/2090=48, 277/1607=25, 6.4/2086=23, 2070/2084=21...(7) QE PHE 92 - QG GLU 53 far 0 97 0 - 7.1-9.1 Violated in 2 structures by 0.02 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.72: QE PHE 50 + QG GLU 53 OK 72 76 98 97 3.1-5.2 797/2093=52, 72/2084=44, 265=36, 262/6.5=33...(9) QD PHE 47 - QG GLU 53 far 0 73 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.98: H THR 56 + QG GLU 53 OK 94 95 100 100 2.8-4.1 814=91, 3.6/1710=61, 815/2.5=59, 2094/2.5=51...(10) H HIS 51 + QG GLU 53 OK 67 100 75 89 4.2-5.9 782/2086=40, 320/2089=32, 6.3/2084=25, 76/2090=22...(9) H ALA 63 - QG GLU 53 far 0 100 0 - 6.7-9.9 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.49: HE1 HIS 51 + QG GLU 53 OK 49 100 50 99 4.1-7.5 259/2.5=84, 64/3.3=71, 4.2/2089=46, 5.3/2086=41 H GLN 64 - QG GLU 53 far 0 68 0 - 6.4-9.4 Violated in 19 structures by 1.11 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.8-3.4 801=62, 3.0/96=57, 803/2.5=51, 802/2.5=48...(16) H GLU 54 - QG GLU 53 far 5 97 5 - 3.6-4.7 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.4-3.7 816=85, 815/1.8=77, 814/2.5=71, 4.0/2081=65...(11) H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.4-8.1 H ALA 63 - HB3 GLU 53 far 0 99 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 99 99 100 99 2.2-3.5 803=80, 2093/2.5=65, 802/1.8=61, ~96=27...(10) H GLU 54 + HB3 GLU 53 OK 81 89 95 96 3.7-4.6 718/3.0=52, 4.6=47, 2097/1.8=35, 4.6/803=33...(13) Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.0-5.1 815=94, 814/2.5=82, 816/1.8=79, 1707/1709=77...(10) H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.2-8.0 H ALA 63 - QB ARG 70 far 0 86 0 - 9.2-11.3 H ALA 63 - HB2 GLU 53 far 0 100 0 - 9.2-11.6 Violated in 8 structures by 0.06 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 98 99 100 98 3.2-3.6 4.0=67, 803/1.8=63, 2093/2.5=62, ~96=25...(10) H GLU 54 + HB2 GLU 53 OK 84 89 100 95 3.8-4.3 718/3.0=49, 4.6=44, 2095/1.8=32, 4.6/802=30...(13) H ARG 44 - QB ARG 70 far 0 46 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.78: H ARG 74 + QB ARG 70 OK 53 74 73 99 3.5-5.1 995=60, 2610/2.5=57, 2604/2.5=40, 3659/2.5=36...(14) H GLN 71 + QB ARG 70 OK 53 53 100 99 2.4-3.6 4.0=83, 285/2.5=40, 222/3.3=40, 273/3.2=30...(17) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 87 89 100 98 2.1-2.3 718=87, 4.8/96=30, 2097/3.0=23, 2095/3.0=22...(12) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 2.4-5.2 2081/2.1=80, ~2582=60, ~2082=59, ~2078=53...(13) Violated in 10 structures by 0.16 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.71: HB3 GLU 60 + HB THR 56 OK 71 98 73 100 4.1-5.8 2233/2.1=74, 3.0/2104=57, 3.0/2105=55, ~2465=51...(13) HB2 GLU 53 - HB THR 56 far 14 78 18 - 2.2-6.8 QB GLU 54 - HB THR 56 far 0 78 0 - 6.7-7.5 QB ARG 123 - HB THR 56 far 0 78 0 - 9.8-11.9 Violated in 20 structures by 0.58 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 99 100 100 100 2.0-4.8 2078/2.1=72, 2.5/2101=54, 1710/8150=45, 814/4.1=44...(13) HB2 GLU 60 + HB THR 56 OK 76 78 98 100 3.9-4.9 1.8/2102=74, 2236/2.1=58, 2107/110=56, 3.0/2104=56...(14) HB3 GLN 64 - HB THR 56 far 0 99 0 - 9.0-10.7 Violated in 1 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.77: HG2 GLU 60 + HB THR 56 OK 77 100 78 100 4.1-5.5 2231/2.1=79, 3.0/2102=64, ~1765=57, ~2229=56...(13) HB2 PRO 58 - HB THR 56 far 0 92 0 - 9.8-10.4 Violated in 20 structures by 0.88 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 3.1-4.0 1765/2.1=83, 3.0/2102=67, ~2231=58, ~2233=42...(13) HB2 PRO 58 - HB THR 56 far 0 68 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.9-4.0 4.5=84, 1707/3.0=76, 8150/3.0=68, 826/3.6=61...(12) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.72: HB2 GLU 60 + HA THR 56 OK 72 78 93 100 4.0-5.4 1.8/2109=66, 2236/704=59, 3.0/2108=56, ~2102=49...(13) QG GLU 53 - HA THR 56 far 7 100 8 - 4.2-5.9 Violated in 19 structures by 0.18 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 3.5-5.4 2229/704=86, 3.0/2107=75, 3.0/2109=67, 2105/110=63...(15) Violated in 12 structures by 0.25 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.92: HB3 GLU 60 + HA THR 56 OK 92 95 98 100 4.6-5.7 2102/110=90, 1.8/2107=90, 2233/704=81, 3.0/2108=67...(14) HB2 GLU 53 - HA THR 56 far 9 87 10 - 4.1-7.7 QB GLU 54 - HA THR 56 far 0 68 0 - 6.4-6.9 QB ARG 123 - HA THR 56 far 0 87 0 - 8.0-10.5 Violated in 16 structures by 0.15 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 0 89 0 - 9.1-11.7 Violated in 20 structures by 5.77 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 54 + HA THR 56 far 0 97 0 - 5.8-6.3 HD3 PRO 58 + HA THR 56 far 0 68 0 - 6.8-7.0 Violated in 20 structures by 0.78 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 61 + QB ALA 55 far 0 100 0 - 5.7-6.9 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 9.5-14.3 Violated in 20 structures by 2.59 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 5.0=78, 2117/2.1=72, 813/1707=55, 2185/826=50...(17) HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.7-8.3 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.0-9.4 QA GLY 128 - QB ALA 55 far 0 99 0 - 8.4-20.2 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 9.7-18.2 Violated in 20 structures by 0.29 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.70: QG2 THR 56 + HA ALA 55 OK 70 85 83 99 4.7-5.3 818/3.6=59, 812/2.9=59, ~8150=51, 4.1/2124=43...(13) Violated in 20 structures by 0.61 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 54 + HA ALA 55 OK 100 100 100 100 3.9-4.2 808/2.9=79, 2.5/2117=66, 5.3=65, ~809=50...(9) HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.8-9.9 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 + HA ALA 55 far 0 60 0 - 7.3-8.7 HB3 GLU 125 + HA ALA 55 far 0 95 0 - 9.3-17.0 HB2 ARG 124 + HA ALA 55 far 0 71 0 - 9.5-15.1 Violated in 20 structures by 2.60 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.7-4.9 2113/2.1=77, 2.5/2115=74, 5.4=69, 813/3.6=57...(12) HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.7-8.8 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 9.0-11.0 HD2 PRO 126 - HA ALA 55 far 0 98 0 - 10.0-19.7 Violated in 20 structures by 0.13 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 100 3.9-4.3 4.4=81, 3.6/110=78, 827/2.1=47, 4.6/2119=44...(11) HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.6-6.8 HE21 GLN 59 - HB THR 56 far 0 68 0 - 8.0-11.6 Violated in 17 structures by 0.15 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.4-3.3 3.0/110=82, 4.1=80, 1773/2.1=65, 3.6/8150=39...(12) H ALA 63 - HB THR 56 far 0 99 0 - 8.9-9.4 H HIS 51 - HB THR 56 far 0 98 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 0 out of 2 assignments used, quality = 0.00: H GLU 53 + HB THR 56 far 14 83 18 - 4.0-6.6 H GLN 59 + HB THR 56 far 0 78 0 - 8.1-8.9 Violated in 20 structures by 1.24 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.4-3.5 3.6=100 HE21 GLN 59 - HA THR 56 far 0 85 0 - 6.5-10.5 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.80: H GLY 57 + HA ALA 55 OK 80 81 100 100 4.1-4.6 8151/2.1=80, 4.1/2114=61, 819/5.4=45, 822/2115=41...(9) HE21 GLN 59 - HA ALA 55 far 0 76 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.4-3.0 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 5 100 5 - 2.4-6.3 H LEU 122 - HA3 GLY 57 far 0 60 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.9 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 5 100 5 - 3.6-6.7 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.9-10.0 H LEU 122 - HA2 GLY 57 far 0 78 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.83: H GLN 59 + HA2 GLY 57 OK 60 60 100 99 3.6-4.7 2130/1.8=90, 831=53, 5.6/2147=49, 834/3.7=45...(7) H GLU 54 + HA2 GLY 57 OK 59 73 93 86 5.5-7.0 ~822=43, ~2185=42, ~821=35, 159/2.9=30 H GLU 53 - HA2 GLY 57 far 2 95 3 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.58: H GLN 59 + HA3 GLY 57 OK 58 60 100 96 3.5-4.6 170=55, 831/1.8=55, 832/3.7=42, 834/3.7=39...(7) H GLU 54 - HA3 GLY 57 far 2 73 3 - 5.5-7.3 H GLU 53 - HA3 GLY 57 far 0 95 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 1.7-2.4 2140/1.8=77, 1758/3.0=64, 1760/3.0=60, 2.1/2133=59...(21) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.8-3.9 2138/1.8=87, 1621/2.3=83, 2.1/2136=69, 1625/2.3=60...(21) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 3.4-4.3 2.1/2131=86, 2139/1.8=80, 174/168=75, 163/156=65...(21) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 5.4-7.1 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.5-8.7 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 6.1-8.2 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 6.3-7.5 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.6-9.6 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.8-3.4 2.1/2132=76, 3890/2.3=62, ~2138=60, ~1621=54...(18) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.6-7.9 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.8-3.7 1621/2.3=68, 1620=64, 2132/1.8=59, 1625/2.3=45...(22) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.0-7.2 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 9.9-13.5 Violated in 2 structures by 0.04 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 3.1-4.5 2.1/2140=81, 2133/1.8=67, 174/170=62, ~2131=56...(19) QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.1-10.8 Violated in 9 structures by 0.05 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.7-3.1 2131/1.8=74, 2.1/2139=64, 1758/3.0=63, 1760/3.0=59...(19) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 5.3-7.3 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.7-8.2 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 6.3-8.8 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.6-7.9 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.7-9.5 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 - HD2 PRO 58 far 2 63 3 - 4.7-6.1 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 7.2-8.2 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 2 99 3 - 5.2-9.5 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 2.1-3.7 1760=98, 1758/1.8=91, 2140/3.0=73, 2131/3.0=72...(13) Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 11 92 13 - 3.9-5.1 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 7.0-8.1 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 9.4-10.7 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.3-3.2 3.7=96, 831/832=41, ~821=10 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.0-7.1 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.0-7.4 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.1-8.5 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.4-3.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.3-2.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.96: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-4.0 3.0=100 QB GLN 59 - HD3 PRO 58 poor 19 76 25 - 4.0-4.9 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 8.1-10.0 Violated in 19 structures by 0.44 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 5.0-6.8 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.4-7.9 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 12 99 13 - 4.4-8.7 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 3.5-4.2 1758=92, 1760/1.8=78, 2140/3.0=63, 2131/3.0=62...(14) Violated in 3 structures by 0.01 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.9-6.7 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.7-9.3 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 7.7-8.9 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 8.4-9.3 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.7-9.6 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 3.2-4.5 48/1.8=96, 230/3.0=85, 46/3.6=84, 238/2156=74...(8) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 52 + HD3 PRO 58 far 2 90 3 - 5.4-6.4 Violated in 20 structures by 1.36 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 100 2.8-5.6 ~846=63, 1.7/843=61, 164/834=60, 866=58...(11) QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.1-8.4 Violated in 13 structures by 0.12 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 99 99 100 100 2.0-4.0 1.7/2162=78, 846/1.8=77, 843=65, 165/834=64...(14) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.5-4.8 4.8=100 H LEU 122 - HD3 PRO 58 far 0 85 0 - 6.9-8.2 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-2.8 834=89, 832/1.8=87, 836/2.3=86, 2166/2.3=76...(13) H ALA 116 - HD3 PRO 58 far 0 100 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 100 1.9-3.5 ~843=65, 866/2.3=62, ~846=56, 164/2166=54...(9) HZ PHE 92 + HG3 PRO 58 OK 67 87 78 100 4.7-6.8 170/2.3=84, 168/2.3=84, ~156=61, 116/3.8=59...(9) QD PHE 92 - HG3 PRO 58 far 2 99 3 - 5.9-7.3 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.2-10.0 H LEU 96 - HG3 PRO 58 far 0 71 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.9-2.2 836/1.8=95, 832/2.3=81, 834/2.3=75, 5.0=61...(10) H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.6-6.3 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.6-7.1 H GLY 127 - HG2 PRO 98 far 0 67 0 - 6.9-19.1 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 58 far 0 89 0 - 8.6-9.2 H GLU 54 + HG3 PRO 58 far 0 99 0 - 9.1-9.5 H GLU 54 + HG2 PRO 98 far 0 67 0 - 10.0-12.3 Violated in 20 structures by 3.31 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 3.1-4.5 46/2.3=97, 48/3.0=92, 230=92, 238/2131=79...(15) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 4 assignments used, quality = 0.99: HZ PHE 92 + HB2 PRO 58 OK 87 95 93 100 2.6-5.4 168=94, 170/1.8=86, 2.2/156=73, 116/2.3=64...(18) QD PHE 92 + HB2 PRO 58 OK 87 95 93 100 3.8-5.4 2.2/156=73, 3.8/168=61, ~159=45, ~110=43...(14) HE22 GLN 59 + HB2 PRO 58 OK 29 98 30 99 3.1-5.8 856/2132=52, ~843=41, 866/3.0=41, 164/3.9=38...(14) HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.0-3.5 156=96, 2.2/168=96, 110/2.3=79, 159/1.8=76...(23) HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB2 PRO 58 OK 100 100 100 100 4.8-5.4 1312/2133=78, 3979/2131=78, 582/156=60, 1309/122=42...(8) Violated in 8 structures by 0.02 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.8-4.0 3.9=100 H ALA 116 + HB2 PRO 58 OK 37 93 40 100 4.3-6.2 2.9/2132=79, 3.0/2136=76, ~2138=62, ~1621=56...(13) H GLN 101 - HB2 PRO 58 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.7-5.2 230/1.8=92, 46/2.3=92, 48/3.0=89, 238/2140=78...(14) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + HB3 PRO 58 OK 89 100 90 100 3.5-5.1 856/2138=58, 1.7/848=47, 164/3.9=41, 866/3.0=40...(15) QD PHE 92 + HB3 PRO 58 OK 86 99 88 100 3.7-5.3 2.2/159=57, 3.8/170=55, ~156=50, 152=46...(16) HZ PHE 92 + HB3 PRO 58 OK 83 87 95 100 1.9-5.0 170=80, 168/1.8=78, 2.2/159=57, 116/2.3=57...(19) H LEU 96 - HB3 PRO 58 far 0 71 0 - 7.2-9.4 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.0-3.5 156/1.8=95, 2.2/170=90, 110/2.3=85, ~168=77...(22) Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.9-4.0 3.9=100 H ALA 116 + HB3 PRO 58 OK 80 100 80 100 4.3-6.2 2.9/2138=74, ~2132=44, ~1621=43, ~2136=43...(13) H GLN 101 - HB3 PRO 58 far 0 100 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 4 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 5.9-7.2 H GLU 54 + HG2 PRO 58 far 0 96 0 - 8.3-8.9 H GLU 53 + HG2 PRO 58 far 0 79 0 - 8.5-9.2 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.3-10.0 Violated in 20 structures by 1.61 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 3.5-3.7 832/2.3=80, 2166/1.8=77, 834/2.3=75, 5.0=62...(13) H ALA 116 - HG2 PRO 58 far 0 97 0 - 5.7-6.9 H GLN 101 - HG2 PRO 58 far 0 99 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 4.2-5.0 48/2.3=97, 230/2.3=96, 46/3.8=86, 2160/2.3=81...(10) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 3.0-3.9 2160/1.8=87, 230/3.0=86, 48=84, 46/3.6=84...(9) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.8-3.9 832=78, 836/2.3=74, 2164/1.8=72, 2166/2.3=61...(9) H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.8-8.6 H GLN 101 - HD2 PRO 58 far 0 92 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.4-4.5 721/3.0=82, 5.4=62, 3.3/2085=50, 6.2/101=37...(14) HA ALA 55 + HA GLU 54 OK 63 63 100 100 4.7-4.9 2.1/2113=73, 5.4=62, 3.6/813=53, ~808=44...(11) HA THR 56 - HA GLU 54 far 0 100 0 - 5.8-6.3 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA GLU 54 OK 100 100 100 100 2.0-3.1 232/2.5=70, 2190/101=51, 49=50, 2.2/2184=48...(17) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 3.7-4.2 2.2/2183=90, 243/3.4=79, ~232=58, 63/813=46...(19) Violated in 0 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.6-3.1 822/2.5=83, 821=71, 825/3.4=65, 826/2113=62...(14) HE21 GLN 59 - HA GLU 54 far 0 100 0 - 6.9-9.3 H LEU 122 - HA GLU 54 far 0 63 0 - 9.0-10.6 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.6-4.1 813=99, 154/3.6=75, 3.6/2113=65, 3.6/2117=63...(12) H ALA 63 - HA GLU 54 far 0 85 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.8-5.1 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.5-2.6 101=100, 3.0/1344=39, 3.6/809=33, 2183/2190=32...(13) HD2 PRO 97 + QG GLU 54 OK 34 95 75 49 2.7-6.8 40/243=20, 49/2190=19, 1.8/3380=11, 3.8/3344=5...(6) HA2 GLY 110 - HG3 GLU 114 far 2 94 3 - 3.8-6.2 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.2-7.9 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.4-7.9 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 5.7-10.2 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 6.1-12.1 QA GLY 128 - QG GLU 54 far 0 99 0 - 7.6-17.8 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 8.1-14.9 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 poor 20 98 20 - 3.1-6.8 HB3 PRO 97 - QG GLU 54 far 2 96 3 - 3.3-7.8 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 5.3-11.6 QB GLU 99 - QG GLU 54 far 0 76 0 - 6.0-8.8 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 7.3-13.0 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 8.4-14.3 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.9-10.2 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG GLU 54 OK 100 100 100 100 1.9-3.8 232/2.1=82, 2.2/243=68, 2183/101=59, 231=53...(17) Violated in 3 structures by 0.01 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.75: QD TYR 52 + QG GLU 54 OK 75 90 83 100 3.1-5.3 2.2/2190=82, 243=75, ~232=60, 2184/101=50...(17) Violated in 7 structures by 0.32 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 94 96 100 98 1.8-4.0 1344=82, 3.0/101=66, 4.6/809=33, 721/6.2=21...(9) H ALA 55 + QG GLU 54 OK 70 71 100 98 2.5-3.9 809=65, 3.6/101=56, 808/2.1=48, 4.6/1344=34...(14) H GLU 53 - QG GLU 54 far 0 76 0 - 5.0-6.8 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 3.0-4.4 2190/2.1=92, 2183/2.5=92, ~243=75, ~2191=61...(15) Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.3-2.8 3.3=100 H ALA 55 + QB GLU 54 OK 70 71 100 98 2.9-3.1 4.0=78, 809/2.1=50, 2.9/2115=43, ~2113=24...(11) H GLU 53 - QB GLU 54 far 0 76 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 4.6-5.3 2.1/2196=88, 3.1/2198=78, 3.1/1873=75, 8208/2197=70...(15) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 8.0-8.3 Violated in 20 structures by 0.47 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.8-3.5 3.1/2198=61, 8308/2.9=60, 3.1/1873=58, 2.1/2195=56...(18) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.60: QB ALA 116 + HA GLN 59 OK 60 60 100 100 1.8-2.9 2205/2203=49, 8137/2.5=49, 2206/3.7=46, 8208/2195=42...(15) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.4-7.0 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.6-3.1 1874=85, 1.8/1873=70, 883/877=57, 3.1/2196=53...(14) QB ARG 48 - HA ARG 46 poor 13 37 35 - 4.5-5.2 HB2 LEU 45 - HA ARG 46 far 0 57 0 - 4.9-5.6 QD LYS 80 - HA GLN 59 far 0 87 0 - 8.7-13.5 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 9.8-12.9 QB LEU 84 - HA GLN 59 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.1-4.3 4.4=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.8-6.4 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 6.1-8.4 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 5.0-7.9 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 7.3-10.5 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 8.4-11.6 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 4.0-7.4 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 8.1-10.4 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 8.8-11.2 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 100 2.4-3.5 1316=86, 2204/1.8=67, 2.9/2219=48, 3.6/2220=36...(11) HA ALA 115 - HG3 GLN 59 far 0 73 0 - 7.6-10.4 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 7.8-10.0 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 9.1-11.0 Violated in 2 structures by 0.01 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.1-4.2 3.7=91, 2203/1.8=76, 2.9/2223=51, 3.6/2224=37...(10) HA ALA 115 - HG2 GLN 59 far 0 60 0 - 8.0-11.0 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 8.1-9.8 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 8.4-11.8 Violated in 16 structures by 0.19 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG3 GLN 59 OK 85 85 100 100 2.4-3.8 2206/1.8=74, 8137/2.5=70, 1622=60, 850/3.5=55...(12) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 5.2-8.2 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG2 GLN 59 OK 85 85 100 100 2.0-4.6 2205/1.8=78, 8137/2.5=72, 850/3.5=57, 856/3.5=56...(11) QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 6.5-8.1 Violated in 14 structures by 0.20 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.59: QD1 LEU 62 + HG3 GLN 59 OK 59 68 88 99 4.0-5.8 2208/1.8=75, 852/3.5=53, 2196/2203=46, 8301/2205=46...(8) Violated in 16 structures by 0.48 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.32: QD1 LEU 62 + HG2 GLN 59 OK 32 68 48 100 3.3-6.1 2207/1.8=83, 852/3.5=57, 8301/2206=47, 2196/3.7=47...(8) Violated in 16 structures by 0.84 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 59 far 0 96 0 - 4.9-6.3 H LEU 68 - HA ARG 46 far 0 43 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.6=100 H CYS 69 - HA ARG 46 far 0 47 0 - 8.8-10.2 H GLY 39 - HA ARG 46 far 0 56 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.2-2.8 3.2=100 H ALA 116 - QB GLN 59 far 0 99 0 - 5.0-7.4 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + QB GLN 59 OK 98 100 100 98 2.2-3.1 4.0=66, 2220/2.5=35, 4.7/837=34, 174/2213=29...(16) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.7-5.4 174/2212=85, 178/897=69, 162/3.2=67, 177/2214=64...(14) H ALA 117 - QB GLN 59 far 10 83 13 - 4.5-7.5 Violated in 1 structures by 0.02 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.8-5.2 877/2.5=94, 176/897=79, 175/2212=73, 161/3.2=68...(14) H GLN 64 - QB GLN 59 far 0 100 0 - 6.5-6.9 Violated in 5 structures by 0.03 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.6-4.0 877=97, 883/2198=61, 175/3.6=52, 885/1873=51...(18) H LEU 45 - HA ARG 46 far 0 55 0 - 5.0-5.4 H GLN 64 - HA GLN 59 far 0 97 0 - 6.3-6.8 H LEU 93 - HA GLN 59 far 0 92 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 100 3.6-4.3 897/2.5=70, 176/877=69, 899/2198=62, 901/1873=57...(10) H ALA 117 - HA GLN 59 far 9 90 10 - 5.1-6.9 H HIS 51 - HA ARG 46 far 0 43 0 - 8.6-10.3 H THR 56 - HA GLN 59 far 0 63 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-3.5 3.5=100 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 5.9-9.5 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 6.0-9.6 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 7.4-9.9 H LEU 122 - HG3 GLN 59 far 0 93 0 - 8.6-11.0 Violated in 2 structures by 0.01 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.7-4.1 2223/1.8=71, 2.9/2203=63, 837/2.5=61, 4.9=43...(13) H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.2-7.4 Violated in 4 structures by 0.08 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.83: H GLU 60 + HG3 GLN 59 OK 83 87 98 99 1.9-4.9 3.6/2203=64, 4.9=61, 2212/2.5=58, 4.7/2219=45...(10) Violated in 8 structures by 0.29 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-4.0 3.5=100 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 6.8-9.6 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.8-4.1 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 7.3-9.2 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 8.1-10.1 H LEU 122 - HG2 GLN 59 far 0 93 0 - 9.6-11.4 Violated in 2 structures by 0.01 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 3.2-3.8 2219/1.8=75, 2.9/2204=62, 835=55, 837/2.5=51...(13) H ALA 116 - HG2 GLN 59 far 0 96 0 - 4.9-8.1 Violated in 1 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.73: H GLU 60 + HG2 GLN 59 OK 73 73 100 99 3.3-4.8 4.9=69, 3.6/2204=66, 4.7/2223=48, 2212/2.5=43...(11) H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.4-11.2 Violated in 19 structures by 0.39 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.83: QB ALA 63 + HA GLU 60 OK 83 97 100 85 2.0-2.4 900/389=50, 2234/3.0=36, 863/3.0=33, 911/2247=17...(6) QG ARG 74 - HA GLU 67 far 0 54 0 - 5.6-9.6 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.6-4.2 3.7=80, 135/1.8=68, 3.0/2239=43, ~138=34...(16) HA THR 56 - HG3 GLU 60 far 12 81 15 - 3.5-5.4 HA2 GLY 57 - HG3 GLU 60 far 2 73 3 - 3.2-7.2 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 6.6-8.1 HA GLU 53 - QG GLU 99 far 0 90 0 - 7.9-10.5 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 9.2-10.6 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 9.9-13.4 Violated in 20 structures by 0.38 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.4-3.6 135=91, 3.0/138=63, 3.0/2245=43, 1324/1.8=43...(16) HA2 GLY 57 - HG2 GLU 60 far 9 87 10 - 4.1-8.1 HA THR 56 - HG2 GLU 60 far 2 65 3 - 3.5-6.7 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 7.8-9.8 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 8.4-13.4 Violated in 2 structures by 0.02 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-2.4 3.0=100 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.6-5.7 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 5.2-6.9 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 8.7-12.4 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.9-10.0 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.7-2.0 1765=79, 2231/1.8=73, 2233/3.0=57, 2236/3.0=57...(20) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.9-9.5 QG2 THR 56 - QG GLU 99 far 0 85 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.83: HG12 ILE 100 + QG GLU 99 OK 83 90 98 95 3.8-4.3 3492/243=45, 3477=36, 3.2/1613=30, 1.8/3475=25...(14) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 4.9-7.4 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.9-12.1 Violated in 20 structures by 0.49 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.1-3.5 1765/1.8=77, 2.1/2104=62, 2236/138=61, 2233/3.0=58...(17) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.7-11.2 Violated in 20 structures by 4.70 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 3.0-3.9 2236/1.8=74, 2.1/2102=64, 1765/3.0=58, 2231/3.0=57...(19) HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 7.0-12.6 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.1-8.8 Violated in 1 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.54: QB ALA 63 + HB3 GLU 60 OK 54 68 95 84 4.0-4.5 2225/3.0=50, 863/862=34, ~389=22, 917/916=20...(6) QG ARG 66 - HB2 GLU 81 far 0 85 0 - 4.7-8.2 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 7.8-11.2 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.6-11.7 Violated in 20 structures by 0.67 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.78: QG ARG 66 + QB GLU 67 OK 78 86 95 96 2.9-5.6 953/951=48, 2459/2.5=36, 2456/2.5=32, 5.5=28...(14) QB ALA 63 - QB GLU 67 poor 11 64 53 33 3.8-5.7 5.0/2466=17, 2456/2.5=10, ~214=6, 934/932=4 QB ALA 63 - HB2 GLU 60 far 9 68 13 - 4.1-5.0 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.6-5.2 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.8-8.5 QG ARG 74 - QB GLU 67 far 0 93 0 - 6.8-10.3 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.5-12.0 Violated in 5 structures by 0.20 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.9-2.6 2233/1.8=75, 2231/138=61, 1765/3.0=59, 894/891=53...(19) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.3-7.8 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 7.0-8.1 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.3-9.0 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.4-9.9 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 7.4-11.3 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.3-11.3 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 64 + HG3 GLU 60 OK 97 100 98 100 2.2-5.4 1.7/914=91, 923=81, ~2242=70, 925/3.0=69...(10) HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.2-10.3 Violated in 2 structures by 0.06 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.97: HE21 GLN 64 + HG3 GLU 60 OK 97 100 98 100 2.4-5.0 914=93, 2242/1.8=80, 1.7/923=69, 916/3.0=59...(10) H LEU 122 - QG GLU 99 far 0 86 0 - 7.0-9.0 Violated in 2 structures by 0.08 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 2.1-4.6 2245/1.8=77, 862/3.0=76, 3.0/2226=72, 2250/3.0=66...(18) H GLN 105 - QG GLU 99 far 0 89 0 - 8.6-9.3 Violated in 18 structures by 0.24 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 5.3-7.6 Violated in 20 structures by 2.48 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 3 assignments used, quality = 0.91: H ALA 102 + QG GLU 99 OK 68 69 100 98 5.1-5.8 2033/3.4=70, 3437/6.0=39, 467/6.9=34, 7.6/243=28...(13) H LEU 62 + HG3 GLU 60 OK 61 87 70 100 5.3-6.6 171/2239=64, 177/5.0=58, 2244/1.8=55, 881/3.0=49...(12) H GLN 64 + HG3 GLU 60 OK 32 65 60 81 5.3-7.2 388/2237=41, 6.8/2238=35, 2244/1.8=23, 2247/2226=16...(6) Violated in 1 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.97: HE21 GLN 64 + HG2 GLU 60 OK 97 100 98 100 1.6-4.7 914/1.8=86, ~923=57, 916/3.0=56, ~2237=44...(11) Violated in 2 structures by 0.09 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.90: H LEU 62 + HG2 GLU 60 OK 84 87 98 100 4.4-5.9 171/2245=67, 177/5.0=61, 881/138=52, 882/6.3=42...(13) H GLN 64 + HG2 GLU 60 OK 35 65 85 62 3.9-6.9 6.8/2242=38, 2247/2227=17, 2241/1.8=17, 3664/6.7=11 Violated in 0 structures by 0.00 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 1.7-4.5 2250/138=75, 2239/1.8=72, 862/3.0=72, 3.0/2227=70...(19) Violated in 18 structures by 0.37 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.8 3.0=100 H CYS 69 + HA GLU 67 OK 23 89 28 93 3.9-5.2 959/3.6=48, 198/196=29, 199/3.0=26, 8158/5.4=19...(15) Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 99 99 100 100 4.3-4.7 177/3.6=70, 176/389=68, 175/3.0=62, 882/5.0=45...(15) H GLN 64 + HA GLU 60 OK 94 100 100 94 3.9-4.5 911/2225=76, 180/389=68, 2255/5.4=18, 2244/2227=5...(6) H GLN 64 - HA GLU 67 far 0 91 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.6 3.6=100 H ALA 117 - HA GLU 60 far 0 97 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.2-2.7 4.1=80, 2252/1.8=80, 172/2250=51, 5.0/138=39...(12) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.1-7.7 H ALA 61 - QB GLU 67 far 0 66 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 100 2.2-3.4 862/1.8=64, 4.1=49, 2245/138=40, 172/891=38...(19) H CYS 69 - QB GLU 67 far 0 96 0 - 4.3-5.5 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.4-8.5 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.9-9.3 H GLU 60 - QB GLU 67 far 0 84 0 - 9.3-11.0 Violated in 2 structures by 0.02 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.5-3.2 862=94, 2250/1.8=76, 2245/3.0=44, 2239/3.0=42...(21) Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.70: H ALA 61 + HB3 GLU 60 OK 70 71 100 99 3.6-3.9 4.1=67, 2249/1.8=67, 172/862=51, 894/2233=29...(12) H GLU 114 - HB2 GLU 81 far 0 86 0 - 4.7-8.3 Violated in 20 structures by 0.26 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 5 91 5 - 5.0-6.5 H ARG 74 + QB GLU 67 far 0 53 0 - 8.1-10.2 H TYR 52 + HB3 GLN 64 far 0 34 0 - 8.7-11.2 H TYR 52 + HB2 GLU 60 far 0 73 0 - 9.2-10.5 H GLN 71 + HB3 GLN 64 far 0 50 0 - 9.4-10.5 Violated in 20 structures by 1.57 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 95 100 100 95 3.5-4.0 908/2349=46, 909/2330=45, 201/207=35, 907/2329=34...(11) HE1 HIS 51 - HA ALA 61 far 0 57 0 - 9.1-10.8 H LEU 93 - HA ALA 61 far 0 99 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.88: H GLU 60 + HA ALA 61 OK 88 97 90 100 5.3-5.4 172/2.9=85, 1671/2.1=84, 175/3.6=63, 862/5.9=40...(11) H GLN 105 - HA GLN 107 far 0 91 0 - 6.5-7.0 H GLN 105 - HA ARG 108 far 0 69 0 - 6.7-8.4 H CYS 69 - HA ALA 61 far 0 100 0 - 9.4-11.3 Violated in 20 structures by 0.85 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 2.1-3.0 71=96, 266/2.1=83, ~277=47, 78/3.6=42...(7) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HA ALA 61 far 0 57 0 - 7.2-8.6 H GLU 67 + HA ALA 61 far 0 97 0 - 7.6-8.7 Violated in 20 structures by 3.44 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.8-2.5 2361=74, 2.1/2374=61, 2.1/2375=44, 2368/147=38...(26) QD2 LEU 93 - QD2 LEU 62 poor 14 63 23 - 3.8-6.8 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.6-2.2 2270/2.1=48, 8199/8209=38, 2.1/3148=34, 3794/2266=33...(24) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 4.2-6.8 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 6.1-7.2 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 6.2-8.9 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.6-7.5 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 6.7-7.5 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 6.8-8.7 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 9.2-10.1 Violated in 1 structures by 0.02 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD2 LEU 62 far 14 97 15 - 3.2-4.3 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-2.7 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 5.0-7.6 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.95: HB3 PRO 112 + QD2 LEU 62 OK 95 95 100 100 1.7-3.0 1.8/8210=71, 3751=49, 2.3/3747=48, 3791/2.1=47...(27) QB ALA 61 - QD2 LEU 62 far 15 100 15 - 3.3-5.4 HB3 GLU 113 - QD2 LEU 62 far 2 76 3 - 4.1-6.2 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.6-8.0 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 6.1-7.4 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 11 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.7-2.4 1.8/2265=75, 3752=73, 3792/2.1=57, 2.3/3747=51...(24) HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 4.8-6.3 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.6-6.7 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.8-6.7 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 6.3-7.9 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.4-7.1 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.7-7.9 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 7.3-8.4 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 8.7-11.6 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 9.0-10.4 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.60: HG2 GLU 113 + QD2 LEU 62 OK 60 60 100 100 3.5-4.4 2276/2.1=77, 3.9/8213=72, 1.8/3834=69, ~3835=58...(18) HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.0-8.4 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.1-7.8 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.5-8.9 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 4 assignments used, quality = 0.93: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 2.1-3.2 2.4/147=69, 1.8/8212=54, 154/166=48, 429/2317=43...(18) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 1.8-2.3 2.4/147=69, 1.8/3238=48, 4.4/166=41, 3.0/3228=39...(19) HD2 ARG 66 + QD2 LEU 62 OK 29 97 33 94 3.4-7.2 3.2/8209=60, 940/948=31, 2422/5.9=22, 1.8/8212=18...(17) HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.97: QG1 VAL 88 + QD1 LEU 62 OK 97 100 98 100 3.1-4.4 2262/2.1=84, 2288/2.1=51, 3796/3791=40, 3794/3792=37...(15) QD1 LEU 118 - QD1 LEU 62 far 2 63 3 - 4.7-7.1 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.1-6.9 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 5.3-7.8 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.3-9.9 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 7.8-10.0 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.5-10.5 Violated in 11 structures by 0.17 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.4-3.2 3.1=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.6-7.7 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD1 LEU 62 OK 56 97 60 97 2.1-5.0 1678/2.1=40, 2.9/8310=36, 4.6/1619=32, 1691/978=30...(19) HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.0-2.2 3.1=100 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.2-8.3 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 5.6-8.1 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 5.9-10.9 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 8.0-11.6 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 3 out of 6 assignments used, quality = 0.77: HB3 GLU 113 + QD1 LEU 62 OK 42 76 55 100 3.7-5.6 3.0/3837=50, 3.0/2276=44, 1269/1274=37, 3.0/3835=36...(21) QB ALA 61 + QD1 LEU 62 OK 41 100 43 97 2.6-5.5 882/889=50, 1595/2.1=49, 1596=47, 1603/3.9=24...(13) HB3 PRO 112 + QD1 LEU 62 OK 33 95 35 100 2.5-5.0 2265/2.1=73, 3791=60, 1.8/3792=54, ~8210=46...(23) HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.1-8.1 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.3-7.2 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 7.7-11.8 Violated in 14 structures by 0.07 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 12 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 2.8-4.0 8210/2.1=71, 3792=63, 1.8/3791=56, ~2265=46...(23) QB GLN 59 + QD1 LEU 62 OK 53 97 55 100 3.2-5.0 2.5/2196=54, 8137/1619=53, 3.2/8308=47, 3.9/857=31...(18) HB3 PRO 58 + QD1 LEU 62 OK 49 71 78 89 2.3-5.2 3.9/8308=40, 2138/1619=38, 4.9/2196=29, 159/2302=20...(11) QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.7-6.5 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.9-8.4 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 6.0-7.4 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 6.3-8.9 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.8-8.3 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.2-9.6 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.8-11.8 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 9.2-13.5 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.85: HG2 GLU 113 + QD1 LEU 62 OK 85 85 100 100 2.0-4.7 1.8/3835=65, 2267/2.1=62, 3832=57, 3.9/3837=57...(16) HG2 GLN 59 - QD1 LEU 62 far 11 87 13 - 3.3-6.1 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 5.8-9.2 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.1-9.5 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.1-10.4 Violated in 4 structures by 0.05 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.90: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 3.4-5.3 3238/2.1=69, ~147=68, ~2308=67, ~8212=55...(15) HD2 ARG 66 + QD1 LEU 62 OK 34 99 38 92 2.9-8.6 ~8209=59, 2422/5.9=41, ~8212=18, 2268/2.1=17...(11) HE2 LYS 80 - QD1 LEU 62 far 0 100 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 73 - HG LEU 62 far 0 98 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.5-4.8 2261/2.1=95, 887/884=66, ~2374=64, 2368/4.3=60...(14) QD2 LEU 89 - HG LEU 62 poor 15 65 35 64 5.0-7.2 6.5/2288=31, 3200/2298=31, 3744/2291=18, 3795/2282=7 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.3-10.6 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 8.8-11.1 Violated in 1 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.5-2.7 3.0=100 HG LEU 89 - HG LEU 62 far 0 60 0 - 6.3-10.4 QB LEU 84 - HG LEU 62 far 0 100 0 - 6.7-9.0 QD LYS 80 - HG LEU 62 far 0 85 0 - 6.8-12.8 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 3 out of 6 assignments used, quality = 0.72: QB ALA 61 + HG LEU 62 OK 40 99 40 100 3.7-6.0 882/884=81, 1596/2.1=73, 1595/2.1=73, 1598/2280=38...(13) HB3 PRO 112 + HG LEU 62 OK 33 78 43 100 3.3-6.0 2265/2.1=89, ~8210=66, ~2266=65, 3791/2.1=62...(24) QB ARG 66 + HG LEU 62 OK 30 71 43 98 3.9-6.8 8209/2.1=87, 8199/2288=55, ~948=34, 6.3/2280=25...(8) HG LEU 96 - HG LEU 62 far 0 96 0 - 5.9-10.7 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 7.2-10.5 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 8.9-14.1 Violated in 2 structures by 0.01 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 6.7-13.0 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.7-9.3 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 7.6-10.6 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 9.0-11.2 HG3 ARG 123 - HB3 LEU 62 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 8 assignments used, quality = 0.97: QG1 VAL 88 + HG LEU 62 OK 97 100 98 100 3.2-4.4 2262/2.1=98, 2270/2.1=89, 886/884=60, 8197/3.0=50...(13) HB3 LEU 96 - HG LEU 62 far 0 97 0 - 5.5-12.2 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 6.0-10.1 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 6.7-10.0 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 6.8-9.6 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 6.9-9.9 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.3-11.5 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 9.6-12.7 Violated in 2 structures by 0.09 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 2 out of 7 assignments used, quality = 0.99: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 2.1-3.2 2.3/2265=66, 2.3/8210=65, 3746=53, 3745/2.1=44...(27) HA PHE 92 + QD2 LEU 62 OK 69 71 100 98 3.4-4.3 3.7/147=42, 3.0/2317=38, 3.0/8212=35, 3.0/3238=33...(13) HA GLN 59 - QD2 LEU 62 far 0 96 0 - 4.6-5.3 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.3-7.1 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.8-7.5 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 8.9-10.5 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 8 assignments used, quality = 0.99: HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 1.8-3.5 2196=66, 2.9/8308=48, 2198/3.1=46, 1873/3.1=42...(18) HA PRO 112 + QD1 LEU 62 OK 86 96 90 100 2.6-4.6 2.3/3791=48, 3746/2.1=47, 2.3/3792=46, 3745=41...(25) HA PHE 92 - QD1 LEU 62 far 2 71 3 - 4.4-6.2 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 7.0-8.1 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.2-9.5 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.7-10.4 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 8.9-11.9 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 3 out of 5 assignments used, quality = 0.98: HA GLN 59 + HG LEU 62 OK 96 96 100 100 3.9-5.2 2196/2.1=80, 877/884=76, 2198/3.0=72, 1873/3.0=66...(14) HA PRO 112 + HG LEU 62 OK 53 96 55 100 3.6-6.2 3746/2.1=74, 3745/2.1=71, ~2265=59, ~8210=58...(22) HA PHE 92 + HG LEU 62 OK 23 71 33 99 3.9-6.8 3.7/2298=45, 3228/2.1=44, ~2317=40, ~1172=38...(14) HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.8-10.7 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.4-3.5 3.6=100 H HIS 51 - HA LEU 62 far 0 87 0 - 7.6-9.8 H GLU 90 - HA LEU 62 far 0 100 0 - 8.2-9.3 H ALA 117 - HA LEU 62 far 0 89 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 62 OK 85 85 100 100 3.1-3.6 203=78, 2400/2368=54, 2315/147=49, 2408/2369=47...(16) H ARG 66 + HA LEU 62 OK 58 63 95 98 3.3-5.1 4.9/2368=42, 4.6/203=42, 4.9/2369=39, 2319/4.8=29...(14) HE ARG 44 - HA LEU 45 far 11 71 15 - 2.9-7.6 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 4 assignments used, quality = 0.96: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 49 97 53 95 3.9-4.8 180/3.6=49, 201/203=39, 1697/5.0=31, 6.8=14...(18) H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H LEU 93 - HA LEU 62 far 0 100 0 - 6.2-7.6 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + HB2 LEU 62 OK 97 97 100 100 4.9-5.9 978/3.1=77, 977/3.1=72, ~8139=69, ~1619=54...(12) H GLN 59 + HB2 LEU 62 OK 68 68 100 100 4.4-4.8 2.9/2198=89, 838=68, ~1873=65, 161/883=48...(13) H LEU 89 - HB2 LEU 62 far 0 99 0 - 8.4-9.5 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.2-4.3 901=79, 899/1.8=76, 176/885=60, 2311/3.1=58...(11) H ALA 117 - HB3 LEU 62 far 0 97 0 - 6.6-8.1 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.2-11.2 H GLU 90 - HB3 LEU 62 far 0 100 0 - 8.1-10.2 H HIS 51 - HB3 LEU 62 far 0 73 0 - 9.1-12.3 Violated in 1 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: H ALA 116 + HB3 LEU 62 far 15 97 15 - 4.9-6.2 H GLN 59 + HB3 LEU 62 far 3 68 5 - 5.1-6.5 H LEU 89 + HB3 LEU 62 far 0 99 0 - 7.0-8.7 H LEU 68 + HB3 LEU 62 far 0 100 0 - 8.4-10.4 Violated in 20 structures by 0.65 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.97: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.9-5.1 147/2.1=96, 186/884=77, ~166=72, ~2309=67...(23) HE22 GLN 59 - HG LEU 62 far 16 93 18 - 5.4-7.5 H LEU 96 - HG LEU 62 far 0 99 0 - 6.7-11.2 HE22 GLN 107 - HG LEU 62 far 0 63 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.0-5.4 2311/2.1=86, 176/884=79, 2296/3.0=77, 1878/3.0=74...(13) H ALA 117 - HG LEU 62 far 14 97 15 - 5.4-8.2 H GLY 94 - HG LEU 62 far 0 68 0 - 7.5-10.5 H GLU 90 - HG LEU 62 far 0 100 0 - 7.9-9.6 H HIS 51 - HG LEU 62 far 0 73 0 - 9.3-12.7 Violated in 7 structures by 0.10 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 3.1-4.6 884=85, 888/2.1=59, 883/3.0=58, 2304/2.1=58...(19) H GLN 64 - HG LEU 62 far 0 97 0 - 4.9-7.5 H LEU 93 - HG LEU 62 far 0 100 0 - 5.3-8.1 Violated in 11 structures by 0.25 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 2.0-4.5 147/2.1=88, 2.2/2302=61, ~166=55, ~2309=51...(23) HE22 GLN 59 + QD1 LEU 62 OK 95 100 95 100 4.1-5.4 857=80, 856/8301=71, 1.7/852=59, 867/2196=49...(12) HZ PHE 92 + QD1 LEU 62 OK 63 73 88 98 2.8-5.4 2.2/2302=61, ~166=55, ~2309=51, 176/8301=50...(11) H LEU 96 - QD1 LEU 62 far 0 85 0 - 6.8-9.3 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 2.4-4.6 2309/2.1=88, 1657/1619=77, ~147=68, ~2308=68...(22) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.4-7.9 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: H ALA 117 + QD1 LEU 62 OK 99 100 100 100 4.2-5.1 1294/1619=86, 1299=73, 533/978=62, 3.6/3885=40...(8) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 2.4-4.7 2311/2.1=78, 5.1=71, 2296/3.1=67, 2299/2.1=66...(15) H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.1-8.6 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.5-4.0 889=93, 884/2.1=88, 888/2.1=79, 883/3.1=73...(23) H GLN 64 - QD1 LEU 62 far 15 100 15 - 4.4-6.6 H LEU 93 - QD1 LEU 62 far 2 100 3 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.99: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 2.4-3.7 2.9/1619=81, 978=80, 977/2.1=59, 565/8310=55...(22) H GLN 59 + QD1 LEU 62 OK 63 68 93 100 3.7-5.4 2.9/2196=65, 840/1619=41, 842=35, ~2195=35...(20) H LEU 89 - QD1 LEU 62 far 0 99 0 - 5.8-7.2 H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.6-10.1 H GLN 101 - QD1 LEU 62 far 0 85 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.86: H LEU 65 + QD1 LEU 62 OK 72 85 85 100 4.3-6.3 2315/2.1=91, 203/3.9=68, 1698/5.9=53, 202/905=51...(11) H ARG 66 + QD1 LEU 62 OK 49 63 80 98 4.2-6.4 ~8209=63, 2767/2270=59, 948/2.1=54, 2319/5.9=36...(9) Violated in 9 structures by 0.10 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.6-4.9 1274=87, 2.9/3837=81, 2316/2.1=77, 3.7/3791=65...(22) H GLY 110 - QD1 LEU 62 far 0 63 0 - 7.3-9.7 H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.3-8.5 Violated in 1 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 2.0-3.1 147=100, 2.2/166=66, 2.4/8212=45, 2.4/3238=41...(28) HZ PHE 92 - QD2 LEU 62 far 4 73 5 - 4.6-5.4 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 6.4-7.5 H LEU 96 - QD2 LEU 62 far 0 85 0 - 6.8-7.8 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.5-9.5 HE22 GLN 107 - QD2 LEU 62 far 0 90 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 3.6-4.2 166=93, 2.2/147=82, 162/8208=56, 2302/2.1=56...(23) QD PHE 50 - QD2 LEU 62 far 0 97 0 - 5.5-6.4 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 62 OK 100 100 100 100 4.7-5.2 319/2374=84, 2397/2361=78, 315/2367=60, 3154/3141=59...(12) H GLU 67 + QD2 LEU 62 OK 39 78 50 100 5.7-6.6 3.8/8209=83, 4.6/948=53, 957/2261=49, 954/2367=40...(14) HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.1-4.8 904=76, 3.6/147=69, 2296/3.1=63, 176/888=62...(18) H GLU 90 - QD2 LEU 62 far 0 100 0 - 5.3-6.2 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.2-6.9 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.3-6.9 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.4-9.2 Violated in 17 structures by 0.21 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: H GLN 91 + QD2 LEU 62 OK 99 99 100 100 4.8-5.8 1159/2262=83, 413/2317=70, 1153/2374=65, 1149/147=65...(16) H ALA 115 + QD2 LEU 62 OK 81 81 100 100 4.7-5.5 2.9/1678=81, 1288/2.1=68, 1285/8208=66, 4.7/8217=60...(14) H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.93: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 3.1-4.4 888=85, 884/2.1=70, 3.0/147=62, 2304/2.1=58...(25) H LEU 93 + QD2 LEU 62 OK 52 100 55 95 4.2-5.0 1173=42, 4.6/147=37, 419/2317=36, 444/3238=33...(10) H GLN 64 - QD2 LEU 62 far 0 97 0 - 5.2-6.0 Violated in 17 structures by 0.14 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 62 OK 98 99 100 100 4.0-5.0 4.1/8207=64, 1133=60, 3.0/3177=57, 3813/3747=45...(12) H ALA 116 + QD2 LEU 62 OK 97 97 100 100 4.2-4.9 2.9/8208=79, 977=73, 978/2.1=69, 3.6/1678=54...(18) H GLN 59 - QD2 LEU 62 far 0 68 0 - 6.2-6.8 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.0-4.9 938=70, 936/2261=64, 2408/2374=62, 203/147=60...(18) Violated in 10 structures by 0.06 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 3.4-4.4 1275=87, 2.9/8213=87, 3.7/2265=76, 3.7/8210=75...(21) H VAL 88 - QD2 LEU 62 poor 19 85 23 - 5.0-6.1 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 3.4-4.2 1172=82, 1170/2261=69, 1169/2262=65, 1166/2265=62...(18) Violated in 0 structures by 0.00 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 117 - HA ALA 63 far 0 65 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + HA ALA 63 OK 97 98 100 99 3.5-4.2 213=71, 208/3.6=52, 940/2422=36, 948/5.9=26...(13) Violated in 0 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.88: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.9-4.1 2326=66, 2339/1697=56, 3.5/917=40, 3.5/926=39...(9) HB3 ASP 120 + QB ALA 117 OK 28 36 78 99 4.2-5.2 3899/2.1=74, ~3900=51, ~1492=50, 1.8/1490=34...(9) HB3 ASP 120 - QB ALA 63 far 0 68 0 - 9.8-11.2 Violated in 1 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 12 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 QB PRO 40 - QB GLN 71 far 10 83 13 - 2.2-6.1 HA ARG 44 - QB GLN 71 far 6 87 8 - 4.0-6.6 HG2 GLN 71 - QB GLU 67 far 3 53 5 - 3.7-7.6 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 4.4-6.4 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.7-6.4 HA ARG 44 - QB GLU 67 far 0 64 0 - 7.1-10.9 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.3-10.5 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.0-12.1 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.3-12.2 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.1-5.2 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.2-6.9 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.0-8.6 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.6-8.5 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.9-11.7 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 99 2.9-4.1 911/907=69, 2321=59, 900/895=49, 917/912=42...(9) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.5-8.6 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 + HG2 GLN 64 far 0 89 0 - 8.4-13.6 Violated in 20 structures by 7.17 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 8.2-12.4 Violated in 20 structures by 6.24 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 2.1-4.7 2349/1.8=92, 2330/3.0=70, 185/912=61, 3.6/879=46...(9) HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.1-8.9 Violated in 2 structures by 0.01 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.58: HA ALA 61 + HB2 GLN 64 OK 58 95 63 99 3.2-5.5 2349/2334=71, 2329/3.0=55, 71/264=54, 207/931=46...(7) HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.3-10.4 Violated in 15 structures by 0.60 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 14 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 + QB GLU 67 OK 54 68 100 79 2.0-3.1 2454/2.5=33, 2453/2.5=32, 1340=30, 214/3.3=28...(6) HA ALA 63 - QB GLU 67 far 0 49 0 - 4.2-6.5 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.9-6.6 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.0-7.1 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.2-8.2 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 6.3-7.7 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 6.9-9.2 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.1-8.8 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.1-8.0 HA ARG 74 - QB GLU 67 far 0 62 0 - 7.9-9.3 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.6-10.6 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.6-10.2 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 3 out of 6 assignments used, quality = 0.82: HA ALA 61 + HB2 GLU 60 OK 47 49 98 98 3.7-4.7 2.9/891=57, 2.1/1607=40, ~2252=39, 2256/4.1=35...(13) HB THR 56 + HB2 GLU 60 OK 45 49 93 100 3.9-4.9 2102/1.8=65, 2104/3.0=48, 2105/3.0=46, ~2233=46...(14) HA ALA 61 + HB3 GLN 64 OK 37 95 40 98 3.7-5.6 2330/1.8=65, 2349/2335=61, 2329/3.0=45, 207/2348=34...(7) HA ALA 61 - QB GLU 67 far 0 60 0 - 7.3-8.6 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.0-9.1 HB THR 56 - HB3 GLN 64 far 0 95 0 - 9.0-10.7 Violated in 2 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.1-12.2 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 9.2-10.6 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.2-3.0 3.0=80, 1.8/2335=65, 3.0/1339=34, 909/908=30...(10) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 4.6-8.3 Violated in 6 structures by 0.06 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.99: HB3 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/2334=64, 3.0/1339=34, 910/908=29...(12) HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.5-7.8 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.5-6.4 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 4.9-8.6 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.3-9.2 Violated in 11 structures by 0.12 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.6-3.8 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 8.7-11.1 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG2 GLN 64 far 0 89 0 - 6.7-9.0 Violated in 20 structures by 3.27 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.6-2.3 907=100, 908/1.8=70, 909/3.0=58, 910/3.0=58...(22) H LEU 62 - HG2 GLN 64 far 9 95 10 - 4.3-6.2 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 3.1-4.5 939=90, 2352/1.8=84, 931/3.0=81, 201/2339=77...(16) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 99 2.2-3.7 3.9=76, 225/3.1=56, 2626/2.5=43, 1652/1628=42...(14) QE PHE 47 - QB GLU 67 far 0 46 0 - 5.6-7.6 QE PHE 47 - QB GLN 71 far 0 65 0 - 5.7-8.6 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 5.8-8.0 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.9-10.5 H TRP 72 - QB GLU 67 far 0 68 0 - 7.0-8.8 Violated in 2 structures by 0.02 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HB2 GLN 64 far 0 78 0 - 5.4-7.9 Violated in 20 structures by 2.59 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-3.6 909=100, 910/1.8=83, 908/2334=61, 2339/3.0=59...(22) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.8-4.3 931=97, 2348/1.8=76, 201/909=69, 2352/2334=60...(17) Violated in 9 structures by 0.07 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA TYR 52 far 0 62 0 - 4.9-6.4 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.8-6.6 H LEU 62 - HA GLN 64 far 0 95 0 - 6.9-7.2 H GLN 64 - HA TYR 52 far 0 70 0 - 7.3-8.3 H LEU 93 - HA TYR 52 far 0 71 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.5-3.6 910=100, 909/1.8=83, 908/2335=60, 2339/3.0=58...(22) H GLN 64 - QB GLU 67 far 8 67 13 - 4.3-5.6 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.7-5.1 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.0-6.3 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.7-7.5 H LEU 45 - QB GLN 71 far 0 65 0 - 6.0-8.6 H LEU 62 - QB GLU 67 far 0 60 0 - 7.9-9.3 H LEU 45 - QB GLU 67 far 0 46 0 - 10.0-13.5 Violated in 2 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 2.9-4.3 932=81, 931/1.8=72, 201/910=55, 2352/2335=46...(19) H LEU 65 - QB GLU 67 poor 15 67 30 77 4.3-5.3 2478/2.5=28, 3.6/2331=19, 932=16, 930/7.7=10...(11) HE ARG 44 - QB GLN 71 far 0 91 0 - 6.1-10.5 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.0-8.3 H LEU 65 - QB GLN 71 far 0 90 0 - 9.8-11.0 Violated in 10 structures by 0.28 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.75: HA ALA 61 + HG3 GLN 64 OK 75 95 83 97 2.3-5.8 2329/1.8=55, 2330/2334=55, 185/3.5=40, 207/2352=34...(7) HB THR 56 - HG3 GLN 64 far 0 95 0 - 7.5-9.8 Violated in 12 structures by 0.36 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-3.7 908=100, 907/1.8=77, 909/2334=66, 910/2335=65...(22) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.5-7.7 Violated in 4 structures by 0.01 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.85: H LEU 65 + HG3 GLN 64 OK 85 100 85 100 3.4-5.2 931/2334=75, 939/1.8=72, 3.6/1339=68, 201/908=68...(15) Violated in 7 structures by 0.25 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.4-4.0 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 0 63 0 - 7.2-9.3 Violated in 20 structures by 3.99 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 100 3.9-4.3 3.0/943=71, 3.6/954=47, 6.1=37, 2356/1.8=35...(16) HA LEU 62 + HB3 LEU 65 OK 96 97 100 100 3.3-4.6 2368/3.1=68, 2369/3.1=64, 203/933=59, 147/2367=43...(14) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.6-8.1 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 7.5-8.9 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 8.0-9.4 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 8.9-11.6 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.0-3.2 2368/3.1=66, 2369/3.1=58, 203/930=58, 147/2366=45...(15) HA ARG 66 + HB2 LEU 65 OK 86 89 100 98 4.0-4.8 ~943=46, 2355/1.8=36, 6.1=35, ~946=29...(14) HA GLU 113 - HB2 LEU 65 far 0 92 0 - 6.7-7.9 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 7.5-9.5 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.6-9.1 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 9.7-12.1 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.2-2.6 3.1=100 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 5.9-7.2 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 6.0-7.4 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-2.3 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.7-7.7 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 7.2-9.3 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.0-9.6 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.5-9.8 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.0-11.8 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.1-10.1 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.3-3.2 2.5/281=77, 1.8/2370=76, 2014=70, 772/779=49...(15) HB2 PHE 47 + QD2 LEU 65 OK 72 89 83 98 3.5-5.0 2.4/303=73, 3.0/2379=46, 4.4/319=43, ~2398=37...(9) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 6.3-10.0 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.8-11.7 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.86: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 3.6-4.4 2.4/2402=70, 3.0/3229=58, 3233/2.1=55, ~8286=52...(21) HB2 PHE 92 + QD2 LEU 65 OK 41 63 65 100 4.6-5.5 2.4/2402=70, 3.0/3229=58, ~8285=53, 429/1171=52...(18) HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 6.0-8.2 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-2.5 2261=89, 2374/2.1=68, 147/2368=47, 147/2395=46...(26) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.3-9.0 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.4-7.9 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.1-6.8 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 far 5 92 5 - 4.2-8.6 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 7.5-9.2 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.7-10.4 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.92: QG1 VAL 88 + HB3 LEU 65 OK 92 96 98 99 1.8-3.2 2365/1.8=74, 945/943=49, 8207/2367=40, 2761/302=27...(14) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.8-9.4 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.4-9.9 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 9.2-13.0 Violated in 2 structures by 0.06 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.84: QG1 VAL 88 + HB2 LEU 65 OK 84 87 98 99 1.9-3.4 2364/1.8=75, 3146=50, 945/4.2=45, 8207/2366=42...(12) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.6-10.3 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 8.8-12.6 Violated in 2 structures by 0.08 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.7-3.3 2261/3.1=88, 2374/3.1=84, 8207/2365=83, 2367/1.8=79...(19) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.7-9.7 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.4-3.9 2261/3.1=87, 8207/2364=82, 2366/1.8=80, 2374/3.1=79...(18) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 7.0-8.6 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 10 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.7-2.6 2369/2.1=65, 147/2361=51, 203/936=47, 3.0/887=45...(19) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.6-5.8 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.8-7.9 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.1-7.2 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 6.3-7.7 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.5-8.9 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 7.7-8.9 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.3-9.6 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.5-11.4 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.94: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 2.1-4.6 2368/2.1=76, 147/2374=55, 203/937=51, 2380/2.1=37...(18) HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.2-5.9 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 6.4-9.3 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.6-9.0 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 7.7-9.5 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.9-10.1 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.1-11.2 Violated in 9 structures by 0.09 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.7-3.0 2.5/281=76, 2011=70, 1.8/2014=61, 775/779=47...(14) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.0-8.0 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.1-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 17 95 18 - 4.0-6.8 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 7.4-9.2 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD2 LEU 65 far 5 97 5 - 3.8-8.2 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.5-6.1 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.9-7.1 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 6.7-8.0 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 7.2-8.9 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 3.3-4.6 2261/2.1=76, 2375/2.1=49, 147/2369=44, 147/2402=40...(22) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 7.0-8.8 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.3-9.6 Violated in 18 structures by 0.39 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 2.8-4.8 2261/2.1=90, 2374/2.1=81, 2367/3.0=54, 2366/3.0=54...(14) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 7.7-10.6 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.7-13.6 Violated in 10 structures by 0.09 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 8.3-10.8 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.2-10.7 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 8.3-11.6 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.7-10.7 HB2 GLU 53 - HG LEU 65 far 0 78 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 68 + HA LEU 65 OK 95 97 100 98 1.9-4.0 2485=95, 306/2386=20, 2513/6.3=17, 2464/5.8=10...(9) Violated in 6 structures by 0.04 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.93: HA PHE 47 + QD2 LEU 65 OK 93 100 100 93 3.7-5.3 101/303=72, 5.6/319=43, 3.0/2359=32, 7.2/291=25 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 8.9-11.2 Violated in 13 structures by 0.15 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 5 assignments used, quality = 0.96: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.9-4.5 2368/2.1=97, 2369/2.1=96, 203/935=83, 3.9/2375=69...(16) HA ARG 66 + HG LEU 65 OK 22 99 23 100 5.9-6.6 ~946=59, ~947=54, ~943=51, 6.4/935=47...(13) HA3 GLY 94 - HG LEU 65 far 0 99 0 - 7.9-11.3 HA GLU 113 - HG LEU 65 far 0 100 0 - 8.1-10.4 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.6-2.0 315=97, 2.2/302=84, 317/3.0=83, 319/3.1=83...(23) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 4.7-5.1 954=87, 210/943=70, 957/3.1=54, 952/6.2=39...(16) HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 8.3-13.4 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 8.9-11.7 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.4-3.6 4.0=96, 930/1.8=82, 935/3.0=62, 2400/3.1=56...(23) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 99 99 100 100 4.4-4.8 954/1.8=82, 210/4.2=75, 957/3.1=62, 952/6.2=46...(16) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 3.2-3.6 315/1.8=93, 317/3.0=84, 319/3.1=83, 2397/3.1=72...(21) HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-2.5 4.0=95, 933/1.8=75, 935/3.0=62, 2400/3.1=56...(22) Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 7.0-8.2 Violated in 20 structures by 2.52 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.8-2.9 102=74, 303/793=72, 302/3.0=66, 2398/8287=62...(12) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.0-3.1 2.2/2386=75, 315/3.0=75, 319/793=74, 317/3.7=69...(12) H GLU 67 + HA LEU 65 OK 82 83 100 100 3.6-4.1 210/3.6=63, 954/3.0=49, 957/8287=41, 952/5.4=40...(17) H TRP 72 - HA LEU 65 far 0 78 0 - 8.6-10.3 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.8-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 LEU 65 OK 99 99 100 100 4.2-4.9 201/930=91, 2390/1.8=82, 208/4.2=70, 909/6.6=46...(16) H LEU 62 + HB2 LEU 65 OK 90 90 100 100 4.5-5.7 887/3.1=72, 888/2366=60, 886/2365=59, ~2368=51...(16) H LEU 93 - HB2 LEU 65 far 0 100 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.89: H GLN 64 + HB3 LEU 65 OK 89 99 90 100 5.8-6.2 201/933=88, 208/943=73, 909/6.6=46, 910/6.6=46...(15) H LEU 62 - HB3 LEU 65 far 5 90 5 - 6.1-7.2 H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.8-7.6 Violated in 20 structures by 0.67 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.8-4.1 319/2.1=99, 2397/2.1=96, 315/3.0=88, 317=78...(18) H GLU 67 + HG LEU 65 OK 54 83 65 100 5.5-6.5 957/2.1=65, 954/3.0=61, 210/5.0=56, 952/6.6=36...(13) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 2 out of 3 assignments used, quality = 0.90: H GLN 64 + HG LEU 65 OK 77 99 78 100 4.0-6.6 201/935=92, 2390/3.0=71, 208/5.0=62, 2389/3.0=37...(15) H LEU 62 + HG LEU 65 OK 59 90 65 100 4.2-7.0 887/2.1=83, 3.6/8144=80, 4.4/2375=67, ~2368=65...(14) H LEU 93 - HG LEU 65 far 0 100 0 - 6.4-8.2 Violated in 8 structures by 0.19 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 2.0-4.1 935=89, 2400/2.1=77, 2408/2.1=74, 930/3.0=66...(20) HE ARG 44 - HG LEU 65 far 0 95 0 - 9.0-15.7 Violated in 2 structures by 0.01 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.9-2.4 3230=95, 3.0/1170=47, 3229/2.1=43, 3.0/8285=40...(22) HA GLN 91 + QD1 LEU 65 OK 39 85 48 97 3.7-5.3 3.6/1170=40, 3.0/1154=34, 3219=34, 3.9/3215=24...(14) HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.1-6.0 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 9.5-10.8 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 2.4-3.6 2402/2.1=54, 2.4/8285=51, 2.4/8286=50, 149=47...(23) H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.2-6.5 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.8-9.3 Violated in 1 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.7-3.5 284=100, 281/2.1=80, 2.2/271=63, 283/2.1=59...(16) QE PHE 92 + QD1 LEU 65 OK 21 76 28 99 4.2-5.3 2.2/2395=72, 2309/2361=38, ~2402=37, 4.4/8285=36...(15) HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.4-3.8 319/2.1=80, 317/2.1=77, 2.2/2398=67, 315/3.1=59...(23) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.8-6.2 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 8.5-13.1 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.76: QD PHE 47 + QD1 LEU 65 OK 76 98 78 100 3.6-5.2 303/2.1=84, 2.2/2397=74, 302/3.1=57, ~319=52...(17) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 9.3-11.7 Violated in 16 structures by 0.53 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 65 OK 97 100 98 100 4.0-4.9 3.6/3230=68, 421/1170=62, 4.6/2395=51, 444/8286=49...(15) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.3-4.5 887=71, 3.0/2368=70, 3.6/1598=62, 888/2361=54...(18) H GLN 64 + QD1 LEU 65 OK 69 99 70 100 4.5-5.4 201/936=65, 208/946=48, 2390/3.1=44, 180/906=43...(22) HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 3.3-3.7 936=88, 935/2.1=71, 2408/2.1=68, 3.0/8287=67...(23) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 1.9-3.4 1170=98, 3.0/3230=74, 1171/2.1=64, 4.0/8285=48...(19) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.51: QD PHE 92 + QD2 LEU 65 OK 51 92 55 100 4.2-5.5 2395/2.1=84, 147/2374=52, 3.7/3229=48, ~8285=43...(21) H LEU 96 - QD2 LEU 65 far 0 100 0 - 6.2-7.7 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.1-11.6 Violated in 20 structures by 0.79 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.9-2.4 281=100, 284/2.1=76, 2.5/2370=65, 2.2/272=62...(17) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 6.0-7.3 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.7-3.2 303=98, 2.2/319=68, 2398/2.1=57, 302/3.1=44...(19) Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.8-3.6 319=100, 2.2/303=73, 317/2.1=69, 2397/2.1=63...(26) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.8-5.8 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 8.0-13.1 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 3 out of 5 assignments used, quality = 0.97: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.3-4.9 4.5/281=80, 4.6/2370=72, 76/272=71, 3.6/2035=70...(7) H ALA 63 + QD2 LEU 65 OK 52 95 55 100 4.0-6.6 3.6/2369=82, 906/2.1=82, 2311/2374=73, 202/937=72...(10) H GLU 90 + QD2 LEU 65 OK 42 99 43 99 5.9-8.0 402/319=73, 403/1153=70, 406/1171=55, 6.2/3217=43...(7) H THR 56 - QD2 LEU 65 far 0 71 0 - 8.9-10.9 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 3 out of 5 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 100 100 100 100 3.1-5.9 181/2408=81, 2390/3.1=62, 208/947=60, 6.3/793=46...(20) H LEU 62 + QD2 LEU 65 OK 88 98 90 100 3.9-6.1 887/2.1=86, 3.0/2369=85, 888/2374=77, 882/1597=70...(19) H LEU 93 + QD2 LEU 65 OK 50 100 50 100 5.6-6.8 3.6/3229=73, 421/1171=70, 4.6/2402=63, 1173/2374=60...(12) HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.4-9.6 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.7-4.0 937=88, 2400/2.1=75, 935/2.1=74, 3.0/793=72...(20) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 3.3-5.0 1171=99, 1170/2.1=98, 3.0/3229=81, 413/1153=70...(20) Violated in 1 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 4.2-7.2 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 88 + QG ARG 66 OK 97 100 98 100 3.4-4.4 3144=98, 2425/2.1=82, 8234/3.4=75, 2.1/8198=70...(18) QG1 VAL 119 - QG ARG 66 far 0 78 0 - 9.6-12.0 Violated in 4 structures by 0.13 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 3.0-5.1 3147/2.1=98, 2.1/3144=93, 8198=85, 945/942=65...(22) QD2 LEU 86 - QG ARG 66 far 0 92 0 - 7.0-9.2 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 9.4-12.4 Violated in 5 structures by 0.10 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 3 out of 5 assignments used, quality = 0.90: QD1 LEU 65 + QG ARG 66 OK 77 100 78 100 4.6-6.7 946/942=77, 957/4.5=55, 8287/6.1=52, 6.7=48...(14) QD1 LEU 87 + QG ARG 66 OK 34 96 38 96 4.5-7.2 2431/3.4=55, ~8226=55, 6.6/3144=44, 6.6/2412=39...(7) QD1 LEU 84 + QG ARG 66 OK 30 96 73 43 3.6-6.7 2431/3.4=28, 2427/2.1=20 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 6.8-9.5 Violated in 1 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.2-8.3 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 5.6-10.0 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.4-8.2 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.4-3.4 3.4=100 HA LEU 62 + QG ARG 66 OK 21 78 33 83 4.1-6.9 2369/6.7=22, 203/6.9=22, 4.8/2418=21, 2368/6.7=20...(11) HA GLU 113 - QG ARG 66 far 2 100 3 - 5.1-7.9 HA LYS 80 - QG ARG 66 far 0 95 0 - 5.4-8.7 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 63 + QG ARG 66 OK 98 100 100 98 2.2-5.2 2422/2.5=76, 2319/942=70, 2421/2.5=58, 205/6.9=16...(8) HA GLN 64 + QG ARG 66 OK 65 76 95 90 3.8-6.8 214/4.5=49, 6.8/942=36, 2453/2459=28, 6.5/2413=18...(9) HA GLU 85 - QG ARG 66 far 0 73 0 - 6.0-8.6 HA GLU 114 - QG ARG 66 far 0 97 0 - 9.3-12.0 HA TYR 52 - QG ARG 66 far 0 100 0 - 9.5-12.6 Violated in 1 structures by 0.01 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.9-3.4 3.2=100 HB2 LYS 80 - HD3 ARG 66 far 5 92 5 - 3.8-9.2 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.9-10.9 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 10.0-12.1 Violated in 1 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 9 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD3 ARG 66 far 5 60 8 - 3.9-8.7 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 6.7-11.5 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.7-12.8 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 8.9-12.6 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.1-12.7 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 2 out of 6 assignments used, quality = 0.95: HA ALA 63 + HD3 ARG 66 OK 94 100 98 96 1.9-5.2 2422/1.8=81, 2319/2439=47, 2418/2.5=41, 214/2434=11...(8) HA GLN 64 + HD3 ARG 66 OK 27 87 40 77 4.0-7.4 214/2434=38, 6.8/2439=30, 2418/2.5=27, 8.7/1292=18...(6) HA GLU 85 - HD3 ARG 66 far 0 60 0 - 6.8-10.8 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 7.5-11.7 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 8.3-11.2 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 9.0-13.4 Violated in 2 structures by 0.01 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.87: HA ALA 63 + HD2 ARG 66 OK 87 100 93 94 2.0-5.8 2421/1.8=61, 2319/940=53, 2418/2.5=40, 214/949=11...(10) HA GLN 64 - HD2 ARG 66 far 13 87 15 - 4.9-7.2 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 6.2-11.7 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 6.9-10.6 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 8.3-11.2 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 8.8-14.0 Violated in 4 structures by 0.14 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-3.0 3.2=100 HB2 LYS 80 - HD2 ARG 66 far 5 92 5 - 3.7-8.9 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.9-10.9 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 9 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 66 far 8 60 13 - 3.1-9.2 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 6.7-11.5 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 7.9-12.8 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.6-12.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.7-12.8 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 1.8-4.0 2.1/3147=82, 8234/2.5=78, 3144/2.1=75, 944/941=55...(21) QG1 VAL 119 - QB ARG 66 far 0 78 0 - 9.7-11.3 Violated in 2 structures by 0.03 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 2.5-3.5 3147=100, 8198/2.1=73, 2.1/2425=72, 945/941=55...(25) QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.8-7.9 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 9.3-11.5 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 9.9-11.9 QD1 LEU 118 - QB ARG 66 far 0 65 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 5 assignments used, quality = 0.88: QD1 LEU 65 + QB ARG 66 OK 62 100 63 100 4.9-5.5 946/941=66, 2361/8209=57, 957/952=46, 8287/5.4=43...(13) QD1 LEU 87 + QB ARG 66 OK 54 96 60 94 3.5-6.3 2431/2.5=50, ~8226=47, 5.0/2448=37, 6.6/3147=29...(8) QD1 LEU 84 + QB ARG 66 OK 32 96 95 35 3.6-6.3 2431/2.5=26, 2413/2.1=12 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 5.9-7.9 Violated in 3 structures by 0.01 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.4 3.2=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.9-7.6 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.8-3.4 8234=99, 2425/2.5=52, 944/3.0=45, 3144/3.4=45...(22) QG2 VAL 88 - HA GLU 113 far 0 57 0 - 5.7-7.3 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.9-7.8 Violated in 1 structures by 0.03 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 3.3-4.0 2.1/8234=92, 3147/2.5=83, 945/3.0=62, 8198/3.4=61...(24) QG1 VAL 88 + HA GLU 113 OK 37 58 68 96 4.4-5.4 2262/8213=46, 3796/4.9=39, 3794/4.9=38, 2270/8304=30...(10) QD2 LEU 86 - HA ARG 66 far 0 92 0 - 5.4-7.9 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.7-7.1 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.0-7.8 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 9.1-9.9 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 9 assignments used, quality = 0.87: QD1 LEU 87 + HA ARG 66 OK 79 96 88 94 2.9-5.2 2.1/8226=67, 8273=37, 6.6/8234=22, 2427/2.5=21...(12) QD1 LEU 84 + HA ARG 66 OK 40 96 78 55 3.9-5.5 3109/8226=20, 3002/2546=17, 2560/2541=14, 2427/2.5=12 QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.6-5.8 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.7-6.0 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.1-7.2 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 7.6-9.2 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 8.5-10.8 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 8.7-11.6 Violated in 10 structures by 0.09 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 2.1-4.3 4.5=100 QE PHE 47 + QG ARG 66 OK 36 87 43 98 5.4-6.8 316/3144=66, 2762/8198=35, 319/6.7=33, 2438/3.4=31...(12) HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 7.8-12.1 Violated in 20 structures by 5.22 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 2.5-5.6 952/3.2=95, 949/1.8=93, 953/2.5=93, 6.0=75...(16) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.2-8.8 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.7-14.4 Violated in 1 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 8.7-12.0 Violated in 20 structures by 5.11 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 5 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 2.9-5.1 952/3.2=96, 953/2.5=95, 949=89, 2434/1.8=81...(17) QE PHE 47 - HD2 ARG 66 far 0 76 0 - 6.7-8.6 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.3-14.7 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.7-14.4 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 10.0-16.9 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 3.0-3.7 3.8=100 QE PHE 47 - QB ARG 66 far 4 76 5 - 4.6-6.0 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 7.8-13.3 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.3-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 75 76 100 99 2.9-5.2 316/8234=53, 311/2541=35, 2550/2546=33, 315/6.1=25...(16) HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 7.0-12.8 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 8.0-11.4 H GLU 67 - HA GLU 113 far 0 57 0 - 8.7-10.4 QE PHE 47 - HA GLU 113 far 0 37 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.3-4.9 940/1.8=92, 941/3.2=91, 942/2.5=90, 3.0/1292=61...(16) H GLU 81 - HD3 ARG 66 far 2 65 3 - 5.0-10.1 H GLU 81 - HD2 ARG 78 far 0 39 0 - 6.8-11.0 Violated in 2 structures by 0.02 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + HD3 ARG 66 far 0 57 0 - 7.2-10.7 Violated in 20 structures by 4.10 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 2.9-4.5 941/3.2=92, 942/2.5=91, 940=85, 2439/1.8=84...(18) H GLU 81 - HD2 ARG 66 far 4 78 5 - 5.3-9.8 H GLU 81 - HD2 ARG 78 far 0 46 0 - 6.8-11.0 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.8-4.0 4.3=100 H GLU 81 - QG ARG 66 far 0 78 0 - 5.4-8.5 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 78 0 - 6.6-9.4 H ARG 66 - HA GLU 113 far 0 53 0 - 6.7-8.0 H GLU 81 - HA GLU 113 far 0 38 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.96: H LEU 68 + HA ARG 66 OK 93 99 98 96 4.1-4.9 963/3.6=60, 973/5.3=40, 959/8158=27, 6.5=25...(13) H ALA 116 + HA GLU 113 OK 48 48 100 100 3.4-4.0 2.9/1623=73, 565/567=55, 975=47, 544/2.9=45...(15) H LEU 89 - HA ARG 66 far 0 95 0 - 5.2-7.2 H LEU 89 - HA GLU 113 far 0 50 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-2.7 3.3=100 H GLU 81 - QB ARG 66 far 2 78 3 - 4.4-8.4 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.26: H VAL 88 + QB ARG 66 OK 26 57 48 97 4.6-6.7 3167/3147=80, 4.0/2425=71, 3.0/3139=24, 5.0/2427=18...(6) Violated in 19 structures by 0.83 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 6 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 2 85 3 - 3.7-6.5 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.7-9.4 QB GLN 59 - HG3 GLU 67 far 0 96 0 - 9.2-13.0 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 9.2-12.8 HB2 GLU 60 - HG3 GLU 67 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.3-5.3 2457/1.8=82, 281/268=61, 956/2468=61, 282/270=59...(14) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.6-9.7 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 7.3-11.3 Violated in 11 structures by 0.09 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.47: HG2 GLN 71 + HG3 GLU 67 OK 47 99 50 95 4.1-8.5 3.5/270=69, 3.5/268=66, 2507/2451=33, 2488/6.8=26 HG2 GLN 64 - HG3 GLU 67 far 12 93 13 - 4.4-8.7 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 7.9-11.7 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.3-13.8 Violated in 18 structures by 1.27 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.95: HA GLN 64 + HG3 GLU 67 OK 95 100 100 95 1.9-5.1 2454/1.8=78, 2466/2.5=49, 214/2468=46, 158=8...(6) HA ALA 63 - HG3 GLU 67 far 13 87 15 - 4.6-8.8 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.2-11.3 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 8.9-12.5 Violated in 8 structures by 0.18 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 64 + HG2 GLU 67 OK 97 100 100 97 1.9-3.7 2453/1.8=76, 2466/2.5=49, 214/950=48, 3.6/2478=43...(7) HA ALA 63 - HG2 GLU 67 far 6 76 8 - 4.2-7.8 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 9.4-12.0 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 64 + HG2 GLU 67 far 14 93 15 - 4.1-7.2 HG2 GLN 71 + HG2 GLU 67 far 10 99 10 - 4.7-8.5 HA ARG 44 + HG2 GLU 67 far 0 81 0 - 8.1-12.3 Violated in 19 structures by 0.93 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.85: QG ARG 66 + HG2 GLU 67 OK 80 89 90 100 2.9-6.4 2235/2.5=77, 2459/1.8=70, 953/950=64, 6.4/1363=33...(12) QB ALA 63 + HG2 GLU 67 OK 25 71 53 68 3.2-6.8 5.0/2454=46, 1698/2478=32, 2462/2.5=12 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 8.1-11.7 Violated in 13 structures by 0.17 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 2.8-5.2 2451/1.8=78, 2.1/2458=68, 956/950=65, 2534/2477=59...(12) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.3-8.9 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 6.9-11.8 Violated in 8 structures by 0.06 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 2.3-5.5 2.1/2457=86, ~2451=65, 4.5/2477=61, 6.5/1363=45...(11) Violated in 2 structures by 0.01 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.84: QG ARG 66 + HG3 GLU 67 OK 84 89 95 100 2.6-5.9 2235/2.5=82, 953/2468=67, 2456/1.8=67, 6.4/191=42...(10) QB ALA 63 - HG3 GLU 67 poor 14 71 20 - 4.1-7.5 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 6.8-10.9 Violated in 16 structures by 0.45 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 70 76 100 93 2.2-2.6 3.0=64, 2226/3.0=23, 1765/2465=19, ~2227=15...(15) HG2 GLU 67 - HB3 GLN 64 far 2 68 3 - 3.0-5.2 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.8-9.0 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.8-8.4 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 8.5-11.9 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 9 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 3.7-6.5 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.1-5.2 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.6-8.5 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 7.4-9.1 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 7.7-9.1 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 9.4-12.1 HG3 GLU 67 - HB2 GLU 60 far 0 97 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.81: QG ARG 66 + QB GLU 67 OK 81 89 95 96 2.9-5.6 953/951=48, 2459/2.5=36, 2456/2.5=32, 5.5=28...(15) QB ALA 63 - QB GLU 67 poor 12 71 53 34 3.8-5.7 5.0/2466=18, 2456/2.5=10, ~214=6, 934/932=4 QB ALA 63 - HB2 GLU 60 far 8 66 13 - 4.1-5.0 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.6-5.2 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.8-8.5 QG ARG 74 - QB GLU 67 far 0 96 0 - 6.8-10.3 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.5-12.0 Violated in 5 structures by 0.20 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 2 out of 10 assignments used, quality = 0.62: QD2 LEU 68 + QB GLU 67 OK 49 99 50 99 2.0-6.0 956/951=52, 2534/4.0=49, 2457/2.5=48, 2451/2.5=47...(13) HG LEU 65 + HB3 GLN 64 OK 25 68 43 86 3.6-7.4 935/4.3=50, 283/276=32, 2392/3.8=19, 8.2=12...(9) QD2 LEU 68 - HB3 GLN 64 poor 14 66 38 56 3.3-6.8 2.1/2464=33, ~2499=14, ~2497=12, 283/276=9 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.3-7.5 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 6.4-9.7 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 7.3-8.8 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.4-11.1 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 7.5-12.9 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 8.8-13.0 Violated in 6 structures by 0.10 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.84: QD1 LEU 68 + HB3 GLN 64 OK 61 67 100 91 2.8-4.6 279/276=49, 2513/3.8=39, 2485/5.8=34, 2499/3.0=24...(7) QD1 LEU 68 + QB GLU 67 OK 60 100 60 100 2.2-6.2 971/4.0=57, 2458/2.5=45, 2.1/2463=44, 195/5.5=38...(16) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.3-10.8 Violated in 8 structures by 0.06 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.9-2.6 2233/1.8=75, 2229/3.0=58, 2231/138=58, 894/891=53...(19) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.3-7.8 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 7.0-8.1 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.3-9.0 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.4-9.9 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 7.4-11.3 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.3-11.3 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 12 assignments used, quality = 0.93: HA GLN 64 + QB GLU 67 OK 79 100 100 80 2.0-3.1 2454/2.5=35, 2453/2.5=33, 214/951=31, 1340=26...(6) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-3.0 3.0=100 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.2-6.5 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.9-6.6 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.2-8.2 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 6.3-7.7 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 6.9-9.2 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.1-8.8 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.1-8.0 HA ARG 74 - QB GLU 67 far 0 99 0 - 7.9-9.3 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.6-10.6 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.55: HE22 GLN 71 + HG3 GLU 67 OK 55 100 55 100 3.7-9.5 268=100, 1.7/270=96, ~2473=69, 3.5/2452=62...(6) Violated in 18 structures by 1.47 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-4.4 951/2.5=89, 950/1.8=86, 3.0/191=70, 5.2=51...(15) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 6.5-9.2 Violated in 13 structures by 0.11 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.67: HE21 GLN 71 + HG3 GLU 67 OK 67 100 68 100 3.1-8.8 270=100, 1.7/268=84, 2473/1.8=81, 3.5/2452=52...(6) Violated in 8 structures by 1.19 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 71 + HG2 GLU 67 far 7 100 8 - 5.0-9.9 Violated in 20 structures by 2.30 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 1.9-3.9 950=99, 951/2.5=86, 2468/1.8=73, 3.0/1363=61...(15) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.5-9.0 Violated in 1 structures by 0.01 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.41: HE21 GLN 71 + HG2 GLU 67 OK 41 100 43 97 3.9-10.0 270/1.8=82, ~268=54, ~2467=44, 282/2457=30 Violated in 18 structures by 1.60 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.0-8.3 H GLU 67 - HA GLU 60 far 0 88 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.1-4.8 973/2.5=98, 3.6/191=85, 5.5=85, 2477/1.8=80...(11) Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 2.0-5.0 973/2.5=80, 217/950=78, 3.6/1363=72, 5.5=67...(11) Violated in 3 structures by 0.01 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.70: H LEU 65 + HG2 GLU 67 OK 70 90 85 91 4.1-6.4 3.6/2454=76, 7.7/950=30, 6.9/2456=27, 932/2.5=15 Violated in 13 structures by 0.37 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.7 951=100, 950/2.5=47, 2468/2.5=38, 217/4.0=32...(23) H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-5.5 QE PHE 47 - QB GLU 67 far 0 92 0 - 5.6-7.6 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 5.8-8.0 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.37: H GLN 71 + HA GLU 67 OK 37 89 43 99 4.3-5.7 220=76, 222/196=49, 273/2591=37, 5.0/2596=35...(9) H ARG 74 - HA GLU 67 far 0 71 0 - 7.0-9.2 Violated in 19 structures by 0.87 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 4 78 5 - 5.0-6.5 H ARG 74 + QB GLU 67 far 0 83 0 - 8.1-10.2 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.4-10.5 Violated in 20 structures by 1.69 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.64: HB2 PHE 47 + QD2 LEU 68 OK 64 68 95 99 2.0-4.5 1.8/2508=43, 3.0/2487=39, 2.4/2530=39, ~306=31...(15) QD ARG 46 - QD2 LEU 68 poor 20 99 20 - 1.8-6.6 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 4.6-6.3 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 4.6-8.7 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.0-11.6 Violated in 6 structures by 0.25 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 99 100 100 99 2.2-4.2 2.5/279=82, 2013=63, 1.8/2009=55, 772/778=44...(9) HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.8-4.2 2483/2.1=66, 3.0/2486=61, 2.4/306=55, ~2508=42...(14) QD ARG 46 - QD1 LEU 68 far 7 98 8 - 3.2-7.6 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.95: HA LEU 65 + QD1 LEU 68 OK 95 97 100 98 1.9-4.0 2378=94, 102/306=32, 6.3/2513=17, 5.8/2464=12...(9) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 8.8-13.2 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.1-11.6 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.7-11.8 Violated in 6 structures by 0.04 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.9-3.2 1975=86, 2487/2.1=53, 3.0/2512=43, 3.7/306=37...(10) Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 47 + QD2 LEU 68 OK 97 100 98 100 2.6-4.8 1975/2.1=80, 3.0/2483=76, 3.0/2508=58, 3.0/2533=54...(10) Violated in 2 structures by 0.03 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 71 + HA LEU 68 OK 90 99 100 91 1.9-3.7 271/2516=61, 2507/809=50, 2452/6.8=26, 2497/195=22 HA ARG 44 - HA LEU 68 far 4 85 5 - 4.5-7.9 QB PRO 40 - HA LEU 68 far 0 78 0 - 6.6-10.4 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.2-10.1 Violated in 1 structures by 0.03 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.1 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.1-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 9.9-14.1 QG GLU 53 - HB3 LEU 68 far 0 85 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 8.5-15.8 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 2 92 3 - 4.4-10.2 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.0-9.3 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 17 99 18 - 4.0-7.8 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 5.9-10.6 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.2-9.6 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 2.1-4.8 3.0/2486=86, 2508/2.1=82, ~2483=80, 2.4/306=73...(13) HB2 CYS 49 - QD1 LEU 68 poor 19 60 35 90 4.6-7.7 4.4/2509=59, 6.7/279=39, 7.2/2013=30, 7.2/2009=29 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 6.0-10.0 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 3 out of 4 assignments used, quality = 0.80: HG2 GLN 71 + QD1 LEU 68 OK 52 95 63 88 4.5-6.3 2488/195=61, 2507/2.1=54, 2452/7.9=21, ~2506=14 HG2 GLN 64 + QD1 LEU 68 OK 45 99 53 87 4.4-6.4 907/2513=50, 3.0/2464=37, 1.8/2499=35, 6.8/2485=32 HA ARG 44 + QD1 LEU 68 OK 25 93 38 73 4.6-6.7 1846/2512=39, 1810/2484=21, 1809/2496=20, 2507/2.1=15...(6) QB PRO 40 - QD1 LEU 68 far 0 89 0 - 8.3-10.7 Violated in 6 structures by 0.05 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.8-4.9 2009=100, 2.5/279=97, 1.8/2013=84, 263/269=64...(9) HB2 CYS 69 - QD1 LEU 68 far 12 95 13 - 5.3-6.8 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.1-10.6 Violated in 1 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.74: HB3 CYS 69 + QD1 LEU 68 OK 54 97 58 97 4.7-6.9 4.0/2515=64, 5.9/195=43, 2542/306=37, 6.6/971=35...(9) HG3 GLN 64 + QD1 LEU 68 OK 44 90 58 85 4.2-6.9 2351/2513=45, 3.0/2464=37, 6.8/2485=33, 1.8/2497=30 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.1-10.4 Violated in 14 structures by 0.14 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-2.4 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.1-3.1 3.1=100 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 5.9-8.9 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 6.0-7.8 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.1-9.1 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.1 3.1=100 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.1-8.3 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 5.4-9.1 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 7 assignments used, quality = 0.56: QB ALA 43 + QD2 LEU 68 OK 56 87 70 91 2.9-6.3 1633=56, 2.1/1582=44, 1627/2505=41, 1653/2532=19...(8) QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.6-9.1 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.7-7.7 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.6-11.1 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.1-10.4 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 8.4-9.9 Violated in 17 structures by 0.88 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.42: QB ARG 46 + QD2 LEU 68 OK 42 71 78 77 2.9-5.6 1627/2504=27, 3.4/668=23, 4.0/2533=19, 1584/1582=18...(8) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 4.9-6.8 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 6.1-7.9 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 8.0-11.0 Violated in 20 structures by 0.62 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.3-3.2 3.1=100 QB GLN 71 + QD2 LEU 68 OK 29 68 50 84 3.0-5.4 3.1/278=32, 2.5/2507=30, 3.9/281=26, 3.9/282=23...(9) HB3 GLN 64 - QD2 LEU 68 poor 17 68 25 - 3.3-6.8 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 7.7-11.4 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.3-13.6 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + QD2 LEU 68 OK 98 100 100 98 1.9-4.1 2488/809=56, 271/278=54, 3.5/281=51, 3.5/282=47...(9) HA ARG 44 + QD2 LEU 68 OK 28 60 53 88 3.4-7.1 4.8/2504=50, 5.4/1582=37, 6.9/2532=22, 8.1/2505=16...(10) HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.6-8.5 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.61: HB3 PHE 47 + QD2 LEU 68 OK 61 65 93 100 2.1-5.4 1.8/2483=97, 2.4/2530=68, 3.0/2487=66, ~306=54...(16) HD3 ARG 66 - QD2 LEU 68 far 2 73 3 - 5.3-10.3 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 5.8-8.6 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.3-10.1 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.2-10.9 Violated in 3 structures by 0.13 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.71: H PHE 50 + QD1 LEU 68 OK 71 83 88 98 3.8-5.5 778=69, 4.5/279=59, 4.0/2013=49, 4.0/2009=47...(6) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.6-9.6 Violated in 11 structures by 0.21 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 50 + QD1 LEU 68 OK 97 100 98 100 1.9-3.5 279=100, 2.2/269=61, 2.5/2013=44, 2.5/2009=42...(9) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.7-9.8 Violated in 1 structures by 0.06 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.93: QE PHE 50 + QD1 LEU 68 OK 80 83 98 99 2.7-4.5 2.2/279=84, 269=79, 4.4/2013=34, 4.4/2009=33...(9) QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.9-3.6 306=51, 3.7/2486=50, ~2483=43, 301/3.1=38...(16) Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.97: H PHE 47 + QD1 LEU 68 OK 97 99 100 99 3.2-4.8 3.0/2486=80, 131/306=47, ~2487=47, 675/2496=42...(7) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 5.9-8.1 Violated in 2 structures by 0.02 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.53: H GLN 64 + QD1 LEU 68 OK 53 97 65 83 4.6-6.8 6.3/2485=48, 3.8/2464=38, 2351/2499=28, 907/2497=26 H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.7-8.6 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.1-9.1 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.4-11.1 Violated in 17 structures by 0.80 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.8-4.2 971=93, 2534/2.1=81, 2528/2.1=77, 2.9/195=73...(17) H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.4-4.5 2535/2.1=71, 4.7=63, 987/3.1=62, 959/971=59...(14) H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.5-11.5 Violated in 12 structures by 0.12 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.95: H GLN 71 + HA LEU 68 OK 95 100 100 95 3.1-4.1 278/809=63, 271/2488=57, 220/5.4=38, 222/6.9=26...(6) Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.7-3.4 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=68...(16) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 3.4-5.3 2.2/301=97, 2524/1.8=80, 91/4.1=67, ~2523=64...(12) H GLU 67 + HB2 LEU 68 OK 59 60 100 98 4.1-5.0 217/3.7=51, 956/3.1=46, 7.2=37, 951/6.2=31...(13) H TRP 72 - HB2 LEU 68 far 5 95 5 - 6.0-8.1 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 7.6-14.3 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.0-2.8 3.7=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.1-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.7-3.9 301/1.8=96, 306/3.1=79, 2530/3.1=66, 2.2/2524=65...(14) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.86: QE PHE 47 + HB3 LEU 68 OK 86 90 95 100 3.9-5.8 2.2/2523=84, ~301=77, ~2519=62, 91/4.1=61...(14) H TRP 72 - HB3 LEU 68 far 12 99 13 - 5.0-7.0 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 7.6-13.1 Violated in 13 structures by 0.31 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.6 3.7=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.1-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 2 out of 7 assignments used, quality = 0.66: QE PHE 47 + HG LEU 68 OK 46 83 55 100 4.1-7.3 ~306=75, ~2530=65, ~301=64, ~2523=54...(13) H GLU 67 + HG LEU 68 OK 37 99 38 100 3.8-6.6 956/2.1=91, 217/2528=83, 951/7.5=35, ~2463=32...(10) HZ2 TRP 72 - QG PRO 38 far 0 76 0 - 8.1-14.3 HH2 TRP 72 - QG PRO 38 far 0 97 0 - 9.3-15.8 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 9.4-14.4 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 9.6-14.9 QE PHE 47 - QG PRO 38 far 0 85 0 - 9.9-15.3 Violated in 12 structures by 0.31 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.7-4.3 2534/2.1=75, 971/2.1=66, 5.0=53, ~809=43...(11) Violated in 8 structures by 0.08 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 2 assignments used, quality = 0.90: H GLY 39 + QG PRO 38 OK 85 85 100 100 1.7-3.4 640/2.0=67, 3.6/3=62, 4.8=55, 646/1526=32...(15) H CYS 69 + HG LEU 68 OK 38 97 40 99 3.0-5.4 2515/2.1=66, 2535/2.1=66, 987/3.0=60, 959/2528=43...(11) Violated in 1 structures by 0.01 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.5-4.6 2.4/2483=91, 306/2.1=90, 301/3.1=76, 2.4/2508=72...(19) Violated in 3 structures by 0.03 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.56: H GLU 67 + QD2 LEU 68 OK 34 76 45 99 3.6-6.3 956=66, 4.6/2534=51, 5.8/809=42, 950/2457=37...(14) H TRP 72 + QD2 LEU 68 OK 33 85 40 96 4.8-7.5 1652/1633=58, 193/278=53, 2622/2507=32, 247/6.3=26...(10) QE PHE 47 - QD2 LEU 68 far 15 100 15 - 5.3-6.2 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 7.7-13.1 Violated in 20 structures by 0.47 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.58: H ARG 46 + QD2 LEU 68 OK 58 89 65 100 4.1-7.3 3.4/2505=87, 668=84, 1653/1633=55, 397/2533=54...(10) H LEU 87 - QD2 LEU 68 far 0 98 0 - 9.3-11.2 Violated in 18 structures by 0.71 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.84: H PHE 47 + QD2 LEU 68 OK 84 90 93 100 2.8-5.7 4.0/2505=78, 3.0/2487=74, 4.1/2483=71, 397/668=57...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.9-10.0 Violated in 4 structures by 0.11 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.0-4.3 2.9/809=75, 2528/2.1=65, 971/2.1=62, 4.5=61...(14) H LEU 89 - QD2 LEU 68 far 0 73 0 - 9.8-11.6 Violated in 10 structures by 0.17 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.76: H CYS 69 + QD2 LEU 68 OK 76 83 93 100 3.3-4.8 3.6/809=63, 2515/2.1=60, 4.7=53, 987/3.1=48...(16) H LEU 65 - QD2 LEU 68 far 0 83 0 - 4.9-7.2 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 7.3-11.9 Violated in 13 structures by 0.37 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.81: HB2 TRP 72 + HA CYS 69 OK 66 81 83 99 2.2-6.6 1.8/2553=71, 122/123=58, 3.9/247=57, 2638=52...(7) HB2 PHE 47 + HA CYS 69 OK 45 65 78 88 2.6-6.7 ~200=38, ~2547=34, ~2542=33, ~96=31...(6) Violated in 3 structures by 0.13 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 + HA CYS 69 far 11 63 18 - 2.7-7.3 Violated in 17 structures by 2.17 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.99: H TRP 72 + HA CYS 69 OK 94 95 100 100 2.9-4.0 247=94, 228/2553=48, 229/2638=41, 5.7/123=34...(10) QE PHE 47 + HA CYS 69 OK 78 97 80 100 2.3-5.4 311/3.0=68, 91/2.9=62, 316/8233=49, ~200=39...(14) HZ2 TRP 72 - HA CYS 69 far 17 99 18 - 4.0-9.1 H GLU 67 - HA CYS 69 far 0 60 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.98: H LEU 73 + HA CYS 69 OK 90 99 93 98 2.9-5.2 315/247=61, 4.0/2555=56, 750/2553=45, 319/5.3=37...(9) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.4-3.6 3.5=100 H GLU 41 - HA CYS 69 far 0 81 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.9-9.4 H GLY 39 - HA CYS 69 far 0 83 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 6 assignments used, quality = 0.98: HA ARG 66 + HB3 CYS 69 OK 98 99 100 98 2.3-4.9 2546/1.8=72, 8234/2557=63, 8158/986=54, 2446/6.6=20...(10) HA ARG 48 - HB3 CYS 69 far 2 63 3 - 5.5-9.3 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.2-9.4 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.2-10.2 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.3-10.0 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 8.7-10.7 Violated in 2 structures by 0.02 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.8-5.4 2.2/311=88, 2547/1.8=81, 8237/2557=69, ~2550=53...(15) Violated in 3 structures by 0.07 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 2.4-4.2 4.7=94, 194/986=68, 2551/1.8=58, 992/2557=42...(17) H GLU 41 - HB3 CYS 69 far 0 99 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.6 986=99, 984/1.8=85, 194/2544=41, 91/311=40...(13) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 66 + HB2 CYS 69 OK 99 99 100 99 2.9-5.0 2541/1.8=86, 8234/2561=68, 8158/4.0=59, 2446/6.6=23...(8) HA LYS 80 - HB2 CYS 69 far 5 90 5 - 5.4-8.7 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.4-9.8 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 7.2-10.2 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 8.4-10.9 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 8.6-10.9 Violated in 3 structures by 0.01 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HB2 CYS 69 OK 96 99 98 100 2.9-5.6 2542/1.8=76, ~311=70, 2.2/2550=68, 8237/2561=63...(15) Violated in 1 structures by 0.03 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 1.9-4.9 311=83, 2550/1.8=66, 2.2/2542=65, 91/986=56...(13) H GLU 67 + HB3 CYS 69 OK 39 100 40 97 4.7-6.7 3.6/2541=59, 195/2544=52, 199/986=37, 217/6.6=33...(10) HZ2 TRP 72 - HB3 CYS 69 far 14 81 18 - 3.3-10.1 HH2 TRP 72 - HB3 CYS 69 far 12 96 13 - 5.3-8.8 Violated in 1 structures by 0.01 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.7-4.9 311/1.8=83, 2.2/2547=69, 91/984=55, 312=51...(14) HH2 TRP 72 - HB2 CYS 69 poor 16 96 28 59 4.7-7.4 ~213=43, 205/2563=26, 206/1813=3 HZ2 TRP 72 - HB2 CYS 69 far 14 81 18 - 3.1-8.6 H GLU 67 - HB2 CYS 69 far 7 100 8 - 5.1-7.2 Violated in 2 structures by 0.02 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.6-4.2 4.7=84, 2544/1.8=72, 194/984=62, 992/2561=40...(17) H LEU 73 + HB2 CYS 69 OK 39 63 75 83 3.3-5.7 4.0/8276=57, 2539/3.0=22, 319/6.0=19, 4.7/246=19...(6) H GLU 41 - HB2 CYS 69 far 0 100 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.6 984=96, 986/1.8=85, 198/4.7=40, 8235/2561=38...(12) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.85: HB3 TRP 72 + HA CYS 69 OK 85 97 88 100 3.4-5.9 2637=85, 228/247=69, 1.8/2638=66, 124/123=65...(8) Violated in 5 structures by 0.24 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 88 + HA CYS 69 OK 95 100 95 100 4.5-5.8 8233=94, 8235/2.9=93, 2557/3.0=81, 2561/3.0=81...(9) ?HB3 LEU 73 - HA CYS 69 lone 11 99 53 20 2.9-7.6 2561/3.0=7, 992/3.5=7, 2557/3.0=6 Violated in 9 structures by 0.26 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.27: ?HB3 LEU 73 + HA CYS 69 OK 27 100 28 99 2.9-7.6 8276/3.0=86, 2562/3.0=80, 208/123=62, 991/3.5=28...(8) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 6.3-8.0 Violated in 18 structures by 2.38 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.94: QD1 LEU 87 + HA CYS 69 OK 75 81 100 93 1.8-4.6 216/213=41, 6.6/8233=33, 2560/3.0=30, 3094/123=28...(10) QD1 LEU 84 + HA CYS 69 OK 64 81 83 96 3.8-6.0 2996/5.3=45, 2573/4.6=41, ~3005=41, 8321/3.5=38...(9) ?HB3 LEU 73 + HA CYS 69 OK 29 96 48 64 2.9-7.6 209/123=28, 2636/2638=21, 2634/2553=18, 754/2539=17...(6) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + HB3 CYS 69 OK 100 100 100 100 2.3-3.8 2561/1.8=73, 8233/3.0=64, 8235/4.0=56, 1121/1116=53...(11) ?HB3 LEU 73 - HB3 CYS 69 lone 6 99 33 18 3.2-8.5 2554/3.0=7, 2561/1.8=7, 992/2544=5 Violated in 3 structures by 0.06 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.32: ?HB3 LEU 73 + HB3 CYS 69 OK 32 100 33 100 3.2-8.5 8276/1.8=98, 2555/3.0=89, 991/2544=27, 1904/6.0=18...(6) Violated in 19 structures by 2.75 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 87 + HB3 CYS 69 OK 96 100 100 96 1.7-3.4 1123/1116=55, 2563/1.8=37, 2431/2541=33, 6.6/2557=27...(11) QD1 LEU 84 + HB3 CYS 69 OK 74 100 78 95 2.2-5.6 3002/1.8=46, ~3005=45, 2996/6.0=39, 8321/2544=34...(9) QD1 LEU 65 - HB3 CYS 69 far 12 97 13 - 4.9-7.6 ?HB3 LEU 73 - HB3 CYS 69 lone 5 95 33 15 3.2-8.5 2556/3.0=12, 2563/1.8=3 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.3-11.1 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HB2 CYS 69 OK 99 100 100 99 2.8-4.5 2557/1.8=70, 8233/3.0=62, 8235/4.0=54, 8234/2546=46...(8) ?HB3 LEU 73 - HB2 CYS 69 lone 7 99 43 17 2.6-7.2 2554/3.0=7, 2557/1.8=6, 992/4.7=4 Violated in 5 structures by 0.05 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.32: ?HB3 LEU 73 + HB3 CYS 69 OK 32 100 33 100 3.2-8.5 8276/1.8=98, 2555/3.0=90, 991/2544=26, 1904/6.0=14...(6) QG1 VAL 88 - HB3 CYS 69 poor 19 68 28 - 4.2-5.9 Violated in 19 structures by 2.75 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 69 OK 97 100 100 97 1.9-5.3 3002=48, 2.3/3005=43, 2996/6.0=39, 8321/4.7=34...(11) QD1 LEU 87 + HB2 CYS 69 OK 95 100 100 95 1.6-2.7 2560/1.8=43, 3117/3005=39, 2431/2546=31, 6.6/2561=27...(12) ?HB3 LEU 73 - HB2 CYS 69 lone 7 95 48 15 2.6-7.2 2556/3.0=12, 2560/1.8=3 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.9-8.5 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.4-11.9 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.47: ?HB3 LEU 73 + HB2 CYS 69 OK 47 100 48 100 2.6-7.2 2562/1.8=95, 2555/3.0=90, 991/4.7=26, 1904/6.0=14...(7) QG1 VAL 88 - HB2 CYS 69 far 5 68 8 - 4.5-6.6 Violated in 15 structures by 1.59 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.1-5.1 5.2=100 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 7.2-9.6 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.9-12.0 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.1-14.0 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 + HD3 ARG 70 far 15 100 15 - 4.2-8.4 ?HB3 LEU 73 + HD3 ARG 70 far 2 95 3 - 5.3-10.5 QD1 LEU 87 + HD3 ARG 70 far 0 100 0 - 6.7-9.1 Violated in 20 structures by 1.29 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QD LYS 80 - HD3 ARG 70 far 7 100 8 - 4.0-11.1 QE MET 83 - HD3 ARG 70 far 0 63 0 - 4.7-9.4 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.1-3.3 3.2=100 QG PRO 75 - HD3 ARG 70 far 12 100 13 - 3.1-7.0 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.22: QD1 LEU 84 + HD2 ARG 70 OK 22 100 23 96 4.0-7.7 2996/214=71, 2573/3.2=60, 8321/2599=31, 3006/2592=27...(7) QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 6.1-8.5 Violated in 20 structures by 1.33 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.0-9.7 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.3-12.0 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 84 + HG3 ARG 70 poor 18 89 20 - 3.3-6.9 QD1 LEU 87 + HG3 ARG 70 far 0 89 0 - 5.4-8.5 QD1 LEU 65 + HG3 ARG 70 far 0 85 0 - 9.6-11.6 Violated in 17 structures by 1.03 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 84 + QB ARG 70 OK 94 100 95 99 2.9-4.9 2996/2.5=79, 2570/3.2=48, 8321/3.3=37, 8315/1010=29...(11) QD1 LEU 87 - QB ARG 70 poor 13 100 25 52 4.1-6.1 990/3.3=22, 277/4.0=13, 2560/6.3=12, 2556/4.6=11 ?HB3 LEU 73 - QB ARG 70 far 7 95 8 - 4.5-7.9 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.0-9.6 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 8.2-9.8 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 9.8-12.5 Violated in 4 structures by 0.09 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 84 + HG2 ARG 70 poor 15 77 20 - 3.2-6.8 QD1 LEU 87 + HG2 ARG 70 far 0 77 0 - 5.1-8.2 QD1 LEU 65 + HG2 ARG 70 far 0 73 0 - 9.2-12.1 Violated in 17 structures by 1.03 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 1 46 3 - 3.9-10.1 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.0-9.5 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.3-11.8 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 8.5-12.7 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-2.9 3.2=100 QG PRO 75 - HD2 ARG 70 far 17 100 18 - 3.0-6.9 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 4.7-9.0 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 QD LYS 80 - HD2 ARG 70 far 10 100 10 - 3.6-10.5 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.4-9.0 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.4-4.2 214=99, 1195/3.0=89, 213/3.0=77, 2996/2570=75...(16) Violated in 0 structures by 0.00 A. Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 poor 18 89 20 - 1.9-9.3 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.2-8.6 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.3-8.7 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 5 assignments used, quality = 0.91: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.4 2.5=100 QG PRO 75 + HG3 ARG 70 OK 34 90 43 89 3.1-6.0 2.2/2682=47, 2.2/2678=46, 6.1/2604=15, ~1010=15...(10) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 4.7-8.9 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 8.1-14.6 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 9 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.5 2.5=93, 1195/2.5=26, 2607/3.3=17, 285/4.0=14...(14) QD LYS 80 - QB ARG 70 far 15 100 15 - 2.5-7.6 QB LEU 84 - QB ARG 70 far 0 97 0 - 4.1-6.8 QE MET 83 - QB ARG 70 far 0 63 0 - 4.7-6.5 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 9.0-12.4 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.2-12.7 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.5-12.7 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 9.7-12.6 Violated in 15 structures by 0.03 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 2.0-4.3 2081/1.8=77, 2078/2.5=70, 818/815=48, ~2101=45...(16) ?HB3 LEU 73 - QB ARG 70 far 11 88 13 - 4.5-7.9 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.1-12.7 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.5-12.6 Violated in 2 structures by 0.01 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-3.3 3.2=100 HD3 PRO 75 + QB ARG 70 OK 97 97 100 99 2.1-4.2 2688/2.5=55, 2678/2.5=51, 1010=47, 8315/2573=45...(14) QD ARG 74 - QB ARG 70 poor 20 65 30 - 3.1-6.8 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-2.9 3.2=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.4-7.6 QD ARG 46 - QB ARG 70 far 0 73 0 - 6.9-11.0 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 8.7-10.6 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 9.0-11.1 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.84: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 39 76 53 97 2.3-6.2 2678/1.8=56, ~2682=41, 2688/1195=40, 2583/2581=30...(11) QD ARG 74 - HG2 ARG 70 poor 8 54 58 25 2.4-6.0 5.1/2608=24, ~2663=2 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-2.9 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.3-9.1 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 6.7-13.0 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.92: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-2.9 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 45 89 53 97 2.3-6.0 2678=57, 1.8/2682=54, 2688/3.9=37, 1010/2.5=28...(11) QD ARG 74 - HG3 ARG 70 far 10 65 15 - 1.9-7.5 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 7.2-9.7 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 8.1-13.9 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.0-4.2 3.9=100 Violated in 6 structures by 0.02 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 71 + HD3 ARG 70 OK 88 89 100 100 2.6-5.3 2.9/273=72, ~274=53, ~276=44, 2592/1.8=43...(11) HD2 PRO 75 + HD3 ARG 70 OK 87 100 88 100 1.9-6.7 2682/3.0=78, ~2678=55, 2687/5.2=51, 2706/2605=50...(12) Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.67: HA GLU 67 + HD3 ARG 70 OK 67 100 68 99 2.8-5.9 2593/1.8=85, 2596/3.0=59, 196/2597=45, 2481/273=44...(6) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.0-10.6 Violated in 12 structures by 0.45 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 2 assignments used, quality = 0.95: HA GLN 71 + HD2 ARG 70 OK 78 81 98 99 2.5-4.6 2.9/274=54, ~273=47, 5.4/214=46, ~276=37...(11) HD2 PRO 75 + HD2 ARG 70 OK 77 100 78 100 1.9-5.8 2682/3.0=70, 2687/214=62, 3006/2570=59, ~2678=48...(13) Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.48: HA GLU 67 + HD2 ARG 70 OK 48 100 50 96 3.3-5.9 2591/1.8=70, 2596/3.0=52, 196/2599=39, 2481/274=32...(6) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 6.9-10.8 HA3 GLY 39 - HD2 ARG 70 far 0 99 0 - 9.9-15.0 Violated in 16 structures by 0.74 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.90: HD2 PRO 75 + HG3 ARG 70 OK 80 89 90 100 2.3-5.2 2682=100, 1.8/2678=84, 2687/3.9=58, 2706/2604=44...(11) HA GLN 71 + HG3 ARG 70 OK 48 56 88 99 3.0-5.6 ~285=50, ~276=46, 5.4/213=39, ~273=34...(13) HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.7-15.0 Violated in 2 structures by 0.01 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.86: HA GLU 67 + HG3 ARG 70 OK 86 89 98 99 2.6-4.9 2593/3.0=77, 2591/3.0=72, 196/2603=53, 2481/5.0=52...(6) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 6.6-10.0 Violated in 0 structures by 0.00 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 4.2-5.1 989/3.2=92, 2599/1.8=84, 2607/3.0=79, 2603/3.0=73...(16) H LEU 73 - HD3 ARG 70 far 2 60 3 - 5.9-8.0 Violated in 6 structures by 0.02 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 0 68 0 - 8.0-10.5 H LEU 65 + HD3 ARG 70 far 0 81 0 - 9.3-12.1 Violated in 20 structures by 3.60 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.8-5.3 989/3.2=88, 3.0/214=84, 2597/1.8=73, 2607/3.0=70...(16) H LEU 73 - HD2 ARG 70 far 2 76 3 - 5.6-7.6 H GLU 41 - HD2 ARG 70 far 0 99 0 - 10.0-13.4 Violated in 7 structures by 0.04 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 far 0 68 0 - 7.9-10.6 H LEU 65 + HD2 ARG 70 far 0 81 0 - 9.5-12.2 Violated in 20 structures by 3.48 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 + HD2 ARG 70 far 0 100 0 - 6.0-8.4 QE PHE 47 + HD2 ARG 70 far 0 90 0 - 7.3-11.3 HZ2 TRP 72 + HD2 ARG 70 far 0 83 0 - 9.9-13.5 Violated in 20 structures by 2.42 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 + HD3 ARG 70 far 2 100 3 - 5.6-8.4 QE PHE 47 + HD3 ARG 70 far 0 90 0 - 8.8-11.0 Violated in 20 structures by 2.13 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.8-4.6 989/2.5=95, 2607/1.8=87, 4.9=86, 3.0/213=71...(18) H LEU 73 - HG3 ARG 70 far 1 49 3 - 5.5-7.9 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.52: H ARG 74 + HG3 ARG 70 OK 52 87 60 100 4.4-6.7 995/2.5=87, 3659/1.8=83, 2610/3.9=71, 2605/3.0=65...(10) Violated in 16 structures by 0.77 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.57: H ARG 74 + HD3 ARG 70 OK 57 99 58 100 3.4-7.5 995/3.2=79, 3659/3.0=71, 2606/1.8=69, 2604/3.0=69...(7) Violated in 14 structures by 0.93 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.92: H ARG 74 + HD2 ARG 70 OK 92 100 93 100 3.7-6.8 995/3.2=85, 314/214=81, 2605/1.8=80, 3659/3.0=79...(9) Violated in 8 structures by 0.24 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 2.7-4.4 989/2.5=88, 3.0/1195=72, 2603/1.8=67, 4.9=65...(14) Violated in 11 structures by 0.08 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.66: H ARG 74 + HG2 ARG 70 OK 66 78 85 100 3.0-6.1 995/2.5=87, 2604/1.8=76, 314/1195=74, 2605/3.0=62...(10) Violated in 8 structures by 0.45 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.7-2.8 3.0=100 H GLU 41 - HA ARG 70 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 1.8-3.9 314=100, 995/2.5=61, 290/319=43, 2704/2688=40...(15) Violated in 3 structures by 0.04 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 - HG2 GLN 71 far 4 81 5 - 3.7-7.6 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.3-6.6 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.3-10.5 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.3-3.0 3.0=100 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 4.3-8.2 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 4.5-9.1 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 2 63 3 - 5.0-8.2 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.8-11.5 Violated in 20 structures by 1.84 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 74 + HG3 GLN 71 far 5 63 8 - 4.5-7.2 QG ARG 74 + QG GLN 82 far 0 62 0 - 8.9-11.5 Violated in 20 structures by 1.82 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 88 + QG GLN 82 far 0 88 0 - 7.3-9.8 QG1 VAL 77 + QG GLN 82 far 0 80 0 - 7.6-10.1 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 9.3-11.4 Violated in 20 structures by 3.62 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 9.3-10.6 Violated in 20 structures by 3.20 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 + QG GLN 82 far 0 99 0 - 5.4-7.8 Violated in 20 structures by 3.42 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.3-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 2.6-4.8 2341/2.5=88, 2626/1.8=83, 193/271=79, 5.1=75...(11) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.7-8.9 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 8.6-12.6 Violated in 5 structures by 0.02 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.5 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.1-8.4 H ALA 42 - HG2 GLN 71 far 0 100 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.8-3.2 271=97, 272/1.8=73, 275/2.5=72, 2.9/1355=57...(13) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.7-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 2.9-4.8 2341/2.5=84, 2622/1.8=73, 225/2628=69, 5.1=66...(10) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.7-9.9 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 9.1-12.8 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 9.5-13.0 Violated in 17 structures by 0.10 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.2-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 61 65 100 94 2.2-3.1 4.4=59, 3.0/305=42, 322/2934=33, 338/4.3=27...(12) H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.8-8.8 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-6.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.2-3.7 272=87, 271/1.8=76, 275/2.5=70, 2.9/1348=43...(11) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.2-8.0 H ARG 74 - QG GLN 82 far 0 65 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.3-2.7 3.1=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.7-11.2 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.3-3.6 3.6=100 QE PHE 47 - HA GLN 71 far 0 97 0 - 7.9-10.6 H GLU 67 - HA GLN 71 far 0 60 0 - 8.7-9.5 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 99 2.2-3.7 3.9=76, 193/3.1=51, 1652/1628=41, 2626/2.5=40...(14) H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.9-5.5 QE PHE 47 - QB GLN 71 far 0 100 0 - 5.7-8.6 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 5.8-8.0 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.9-10.5 H GLU 67 - QB GLN 71 far 0 76 0 - 7.1-8.6 Violated in 2 structures by 0.02 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 43 + HB3 TRP 72 OK 97 100 98 100 1.8-4.3 1630/1.8=77, 1632/3.0=76, 223/3.9=62, 1652/228=59...(18) ?HB3 LEU 73 - HB3 TRP 72 far 5 46 10 - 5.0-6.8 QG ARG 74 - HB3 TRP 72 far 2 63 3 - 4.7-7.8 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 5.5-11.2 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 5.8-10.2 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 9.8-15.1 Violated in 1 structures by 0.09 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.87: ?HB3 LEU 73 + HB3 TRP 72 OK 78 98 83 97 5.0-6.8 2636/1.8=55, 754/2641=53, 236/6.1=35, 1003/993=29...(9) HG LEU 73 + HB3 TRP 72 OK 40 100 40 99 4.2-7.9 1936/750=71, 5.4/993=49, 1934/4.2=38, 1896/7.3=35...(13) QD1 LEU 45 - HB3 TRP 72 far 9 57 15 - 5.5-8.5 Violated in 4 structures by 0.04 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.93: QB ALA 43 + HB2 TRP 72 OK 93 97 95 100 2.3-4.8 2633/1.8=90, 1632/3.0=86, 223/3.9=77, 1652/229=72...(12) ?HB3 LEU 73 - HB2 TRP 72 lone 7 46 88 15 4.0-5.7 125/122=8, 258/5.3=8 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 5.7-11.8 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 5.9-11.5 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.4-11.2 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 8.1-14.4 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.6-12.5 Violated in 1 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.98: ?HB3 LEU 73 + HB2 TRP 72 OK 95 97 100 98 4.0-5.7 2634/1.8=64, 754/2646=53, 236/6.1=35, 1003/2647=30...(9) HG LEU 73 + HB2 TRP 72 OK 69 99 70 99 2.8-7.0 1936/2646=70, 5.4/2647=47, 1934/4.2=38, 1896/7.3=35...(11) Violated in 1 structures by 0.01 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.84: HA CYS 69 + HB3 TRP 72 OK 84 97 88 100 3.4-5.9 2553=94, 2638/1.8=76, 123/124=69, 247/228=67...(8) Violated in 5 structures by 0.20 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.77: HA CYS 69 + HB2 TRP 72 OK 77 90 85 100 2.2-6.6 2637/1.8=82, 123/122=70, 213/212=66, 247/229=64...(7) Violated in 3 structures by 0.17 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.8-3.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.8-3.6 228=99, 229/1.8=87, 315/750=46, 1652/2633=44...(19) QE PHE 47 - HB3 TRP 72 far 2 89 3 - 4.6-9.7 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.4-3.9 750=93, 2646/1.8=74, 315/228=66, 316/3.9=50...(15) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.84: H ARG 74 + HB3 TRP 72 OK 61 95 65 100 5.4-6.6 993=94, 2647/1.8=82, 289/750=77, 291/228=72...(11) H GLN 71 + HB3 TRP 72 OK 57 60 98 98 5.1-5.7 4.6/228=73, 7.4=36, 6.9/2637=35, 2928/7.6=30...(10) Violated in 3 structures by 0.02 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.60: H ARG 44 + HB3 TRP 72 OK 60 63 98 98 2.0-5.3 3.6/2633=83, 647/3.9=45, 703=32, 3.8/1807=16...(11) H ARG 48 - HB3 TRP 72 far 0 63 0 - 6.6-11.2 Violated in 1 structures by 0.06 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 2.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-3.6 3.9=100 QE PHE 47 - HB2 TRP 72 far 2 89 3 - 4.2-9.5 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.1-3.4 4.6=84, 750/1.8=84, 315/229=70, 316/3.9=53...(14) H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.91: H ARG 74 + HB2 TRP 72 OK 91 98 93 100 3.9-6.2 993/1.8=86, 291/229=75, 289/2646=74, 997/7.3=35...(11) H ARG 48 - HB2 TRP 72 far 0 60 0 - 6.8-11.4 Violated in 6 structures by 0.19 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 2 out of 7 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.1-4.7 1782/1783=82, 8128/3.0=76, 1635/4.1=69, 1912/4.3=59...(17) HB3 ARG 74 + HA LEU 73 OK 49 71 73 95 4.7-5.7 5.6=59, ~2669=32, 6.9/1783=31, 6.8/2650=31...(10) HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.3-9.1 QB LEU 84 - HA LEU 73 far 0 89 0 - 6.9-8.9 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 7.1-10.4 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.6-10.8 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 1899=96, 753/3.0=91, 1900/2.9=90, 1894/1783=80...(10) QD2 LEU 87 - HA LEU 73 far 8 65 13 - 3.8-7.7 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.41: ?HB3 LEU 73 + HA LEU 73 OK 41 91 100 45 2.2-3.0 225/7.3=29, 260/8.8=13, 194/1853=11 QD1 LEU 86 - HA LEU 73 far 0 92 0 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 2 75 3 - 4.3-5.9 HD2 PRO 112 - HB3 GLU 81 lone 0 86 33 1 3.1-6.5 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 3.3-4.2 4.2=95, 1265/2.1=92, 3.0/1270=79, 3.0/994=46...(8) Violated in 2 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.47: HA ARG 70 + QG ARG 74 OK 47 57 93 89 2.5-5.0 3.6/286=55, 2610/4.3=31, 2688/4.4=29, 2687/4.4=20...(8) HA MET 83 - QG ARG 74 far 0 90 0 - 7.4-10.7 Violated in 6 structures by 0.28 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 5 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 poor 17 85 20 - 2.9-5.0 HD2 ARG 44 - HG LEU 45 far 5 51 10 - 2.6-6.7 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 9.1-12.3 QD ARG 74 - HG LEU 45 far 0 60 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 0 57 0 - 6.1-8.1 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 8.4-11.6 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 8.5-11.8 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 8.7-13.7 Violated in 20 structures by 2.36 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 + QD ARG 74 far 0 100 0 - 8.1-12.4 HB2 LEU 87 + QD ARG 74 far 0 95 0 - 8.5-11.5 Violated in 20 structures by 4.45 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 4.4-6.9 QG ARG 66 - QD ARG 74 far 0 100 0 - 7.4-11.6 HG LEU 45 - QD ARG 74 far 0 63 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 9 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 - QG ARG 74 far 2 63 3 - 2.9-5.4 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 3.9-7.5 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.3-6.0 HG LEU 84 - QG ARG 74 far 0 89 0 - 5.4-8.2 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.6-11.2 HG LEU 86 - QG ARG 74 far 0 100 0 - 8.6-12.5 HG LEU 87 - HG LEU 45 far 0 58 0 - 8.7-12.8 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 poor 16 60 28 - 3.1-6.9 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.2 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 30 73 45 90 3.3-5.0 1.8/2684=53, 4.8=47, 2704/3.9=30, 5.6/1012=15...(9) HD2 ARG 70 - HB3 ARG 74 poor 14 68 20 - 3.2-7.8 HD2 ARG 44 - HB3 GLU 41 lone 7 74 50 19 2.3-6.2 ~650=19 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 3 out of 5 assignments used, quality = 0.98: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.3 3.2=100 HD3 PRO 75 + HB2 ARG 74 OK 35 60 63 93 3.6-5.1 4.8=54, ~2684=52, 5.9/1270=28, 2704/3.9=27...(9) HA LEU 73 + HB2 ARG 74 OK 21 63 45 76 4.1-6.0 5.6=33, 6.6/1270=20, ~2669=20, 1922/6.9=14...(9) HD2 ARG 70 - HB2 ARG 74 poor 16 81 55 36 2.1-6.7 2606/3.9=26, 2592/4.8=13, ~2585=2 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 4.6-8.5 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 6.2-9.5 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.5-8.2 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 3.9-7.5 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.0-6.9 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.4-9.4 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.2-13.3 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 11 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 0 63 0 - 4.2-6.0 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 4.9-7.8 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.2-7.1 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 5.7-9.2 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 6.3-8.8 QE MET 83 - HB3 GLU 81 far 0 48 0 - 7.5-8.3 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 7.7-12.4 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.2-12.2 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 8.7-12.1 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H ARG 46 + QD ARG 74 far 0 100 0 - 9.6-12.6 Violated in 20 structures by 5.63 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.87: H LEU 73 + QD ARG 74 OK 87 89 100 98 3.9-5.2 289/5.1=54, 5.9/2653=45, 6.7/1270=40, 2703/5.9=33...(13) H ARG 78 - QD ARG 74 far 4 87 5 - 5.5-8.9 Violated in 6 structures by 0.03 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 + HA ARG 74 far 0 98 0 - 5.8-7.8 Violated in 20 structures by 3.18 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.77: H TRP 72 + HA ARG 74 OK 77 93 85 96 4.5-6.1 291/3.0=70, 234/6.1=36, 315/5.9=32, 1341/6.2=30...(10) QE PHE 47 - HA ARG 74 far 0 98 0 - 8.5-11.1 H GLU 67 - HA ARG 74 far 0 63 0 - 8.8-10.2 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.1-10.4 Violated in 19 structures by 0.45 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H ARG 78 + HB3 ARG 74 far 2 97 3 - 4.4-6.7 H LEU 84 + HB3 ARG 74 far 0 97 0 - 8.0-9.8 Violated in 20 structures by 2.12 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H ARG 78 + QG ARG 74 far 2 100 3 - 4.3-7.6 H CYS 49 + HG LEU 45 far 0 60 0 - 6.3-8.3 H LEU 84 + QG ARG 74 far 0 83 0 - 7.2-9.3 Violated in 20 structures by 1.74 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 3 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 + HD2 PRO 75 OK 24 97 28 92 4.0-5.6 3.2/2684=46, 2653/3.8=35, 1270/4.8=33, 5.1/2706=26...(10) HD3 ARG 70 + HD2 PRO 75 OK 21 83 28 92 1.9-6.7 3.0/2682=43, ~2678=27, 5.2/2687=25, 1.8/2592=22...(12) Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.89: HB3 ARG 78 + HA PRO 75 OK 89 96 98 95 3.6-4.6 1645/1643=73, 4.1/2714=54, 1729/2694=39, 1019/6.4=29...(6) ?HB3 LEU 73 - HA PRO 75 far 1 57 3 - 5.3-7.7 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 5.8-9.2 Violated in 5 structures by 0.06 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.66: HG LEU 84 + HD3 PRO 75 OK 48 100 50 97 3.3-6.2 2.1/8315=83, ~3006=46, ~2683=40, ~2697=30...(6) HB3 ARG 74 + HD3 PRO 75 OK 34 76 48 95 3.3-5.0 2684/1.8=71, 4.8=48, 3.9/2704=41, 6.8/2681=15...(8) HG LEU 87 - HD3 PRO 75 far 0 96 0 - 6.6-10.6 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.3-12.4 HG3 PRO 112 - HD3 PRO 75 far 0 100 0 - 9.8-12.0 Violated in 13 structures by 0.23 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.74: HG3 ARG 70 + HD3 PRO 75 OK 74 100 75 99 2.3-6.0 2682/1.8=78, 3.9/2688=54, 2604/2704=39, 2.5/1010=38...(11) ?HB3 LEU 73 - HD3 PRO 75 poor 16 58 28 - 4.1-8.0 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.4-7.7 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.1-11.7 QB ALA 63 - HD3 PRO 75 far 0 87 0 - 9.7-12.1 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 9.8-13.9 Violated in 8 structures by 0.53 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.68: HB2 LEU 73 + HD3 PRO 75 OK 53 95 58 98 2.6-7.4 1.8/2681=73, 4.6/2704=56, 4.0/2703=52, 7.6=25...(8) ?HB3 LEU 73 + HD3 PRO 75 OK 33 91 40 90 4.1-8.0 998/2704=39, 752/2703=35, 1905/2688=29, 239/6.7=23...(8) Violated in 11 structures by 0.79 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 1.8-3.5 8315=100, 3006/1.8=84, 2697/2.9=59, 2996/2688=53...(14) ?HB3 LEU 73 - HD3 PRO 75 poor 19 95 20 - 4.1-8.0 QD1 LEU 87 - HD3 PRO 75 far 7 100 8 - 4.2-8.1 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.47: ?HB3 LEU 73 + HD3 PRO 75 OK 47 100 48 98 4.1-8.0 999/2704=86, 753/2703=42, 1904/2688=27, 1933/8315=22...(10) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 8.2-9.9 Violated in 14 structures by 1.45 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.82: HG3 ARG 70 + HD2 PRO 75 OK 82 100 83 100 2.3-5.2 2678/1.8=76, 3.9/2687=52, 2594=51, 2604/2706=38...(11) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 6.9-8.4 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 9.9-12.2 Violated in 7 structures by 0.45 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 84 + HD2 PRO 75 OK 89 93 95 100 3.3-5.0 3006=93, 8315/1.8=90, 2697/2.9=64, 2996/2687=53...(14) QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 5.5-9.4 Violated in 15 structures by 0.28 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.66: HB3 ARG 74 + HD2 PRO 75 OK 66 76 100 88 1.9-4.3 4.8=52, 3.9/2706=43, 2677/1.8=32, 1012/310=18...(6) HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.0-7.6 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 8.3-11.9 Violated in 7 structures by 0.10 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 5 assignments used, quality = 1.00: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 70 89 80 99 2.0-4.7 2.5/2687=50, 2.5/2682=49, 995/2706=37, ~2688=33...(13) QB GLU 76 + HD2 PRO 75 OK 32 100 35 92 4.0-5.2 3.1/310=41, 1731/1735=31, 1017/304=29, ~2719=22...(12) QB GLN 82 - HD2 PRO 75 far 0 100 0 - 9.2-10.2 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 70 + HD2 PRO 75 OK 95 100 95 100 2.7-5.0 2688/1.8=77, 2996/3006=66, 314/2706=52, 3.9/2682=49...(13) Violated in 12 structures by 0.36 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 100 2.0-4.3 2996/8315=74, 2687/1.8=74, 1188=52, 314/2704=49...(12) Violated in 4 structures by 0.06 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.9-7.9 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.28: HB2 LYS 80 + HA PRO 75 OK 28 100 33 86 3.9-6.2 2696/2.2=74, 2860/3007=28, ~2879=22 QB ARG 66 - HA PRO 75 far 0 99 0 - 7.3-10.4 Violated in 20 structures by 1.80 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 84 + HA PRO 75 far 0 95 0 - 4.5-8.0 HB3 ARG 74 + HA PRO 75 far 0 99 0 - 4.6-5.1 HG LEU 87 + HA PRO 75 far 0 100 0 - 8.2-11.9 HG LEU 86 + HA PRO 75 far 0 100 0 - 8.7-12.0 Violated in 20 structures by 1.07 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.93: QG2 VAL 77 + HA PRO 75 OK 93 95 100 99 3.7-4.4 1738/2714=47, 1741/3.5=45, 1730/1643=45, 1735/3.6=36...(13) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 6.0-6.2 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.7-8.3 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 9.6-11.4 Violated in 13 structures by 0.12 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 3.2-4.9 3007=97, 2697/2.2=82, 8315/3.6=76, 1636/1643=72...(11) ?HB3 LEU 73 - HA PRO 75 far 2 96 3 - 5.3-7.7 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 6.0-9.9 Violated in 4 structures by 0.04 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.76: HB2 LYS 80 + QB PRO 75 OK 76 100 95 80 1.8-4.2 2692/2.2=52, 289/2879=27, 2860/2697=21, 2864/2873=17 QB ARG 66 - QB PRO 75 far 0 99 0 - 5.1-8.8 Violated in 13 structures by 0.41 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + QB PRO 75 OK 98 98 100 100 1.9-4.6 8315/2.9=76, 3007/2.2=71, 3006/2.9=68, 2860/2696=47...(11) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 5.3-9.0 Violated in 9 structures by 0.09 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA GLN 107 - HG LEU 93 far 0 73 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 105 - HG LEU 93 poor 14 58 25 - 4.0-6.0 HA PRO 112 - HG LEU 93 far 9 73 13 - 4.0-7.9 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.2-7.8 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.3-8.0 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.7-8.4 HB3 SER 111 - HG LEU 93 far 0 95 0 - 8.3-12.4 HA ILE 100 - HG LEU 93 far 0 94 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 QD ARG 74 - QB PRO 75 far 5 99 5 - 5.3-7.4 HD3 ARG 70 - QB PRO 75 far 4 71 5 - 4.6-9.0 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 - QG PRO 75 poor 19 83 23 - 3.1-7.0 QD ARG 74 - QG PRO 75 far 5 97 5 - 4.9-6.7 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.32: H LEU 73 + HD3 PRO 75 OK 32 100 33 100 5.0-6.7 290/2704=76, 4.0/2681=56, 319/2688=56, 4.0/2679=37...(14) Violated in 19 structures by 1.11 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.90: H ARG 74 + HD3 PRO 75 OK 90 100 90 100 2.6-5.0 2706/1.8=76, 4.8=62, 314/2688=49, 290/2703=41...(18) Violated in 8 structures by 0.31 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 4.0-4.7 310/1.8=93, 5.6=87, 2719/2.2=86, 1008/8315=69...(13) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.5-4.7 2704/1.8=76, 313=76, 3.9/2684=53, 314/2687=49...(18) Violated in 14 structures by 0.26 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: H LEU 73 + HD2 PRO 75 far 0 100 0 - 5.8-7.2 Violated in 20 structures by 1.92 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.81: H ARG 78 + HA PRO 75 OK 81 83 100 97 2.7-3.1 1738/2694=54, 296/3.5=46, 4.1/2676=44, 1025/1643=38...(11) H LEU 84 - HA PRO 75 far 7 100 8 - 4.9-6.8 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 2.6-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.7-4.5 766/2.1=71, 3294/2.1=61, 765/3.0=58, 2.9/389=54...(16) H LEU 62 - HG LEU 93 far 0 85 0 - 9.4-12.8 Violated in 20 structures by 0.40 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 3.2-4.3 4.8=100 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 94 95 100 99 2.0-2.7 3.2=70, 1611/1.8=44, 3.2/424=30, 4.0/233=25...(25) QQG VAL 104 - HG13 ILE 100 far 16 92 18 - 3.6-5.1 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.9-7.4 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 3.9-5.6 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 6.7-9.9 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 5 99 5 - 3.4-5.9 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 6.4-7.5 QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 7.0-7.6 Violated in 20 structures by 3.80 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 2 out of 7 assignments used, quality = 0.84: HB2 GLN 101 + QD1 ILE 100 OK 72 99 78 94 3.0-4.5 4.0/3489=26, 3.0/3501=25, 3517=22, 3474/2.1=22...(17) HG3 GLN 101 + QD1 ILE 100 OK 43 96 48 94 2.5-4.5 3476/2.1=55, 1.8/3504=22, 4105/3489=21, 3.8/3501=20...(17) HB3 PRO 58 - QD1 ILE 100 far 0 97 0 - 4.3-6.2 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 5.4-6.6 QB GLU 99 - QD1 ILE 100 far 0 85 0 - 6.0-6.2 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 7.2-11.1 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 8.7-12.3 Violated in 9 structures by 0.08 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 7 assignments used, quality = 0.95: HG2 PRO 97 + QD1 ILE 100 OK 90 97 93 100 2.9-4.1 2.3/2728=63, 3386/2.1=50, 2.3/2731=44, 2.3/2727=40...(27) HB VAL 119 + QD1 ILE 100 OK 51 73 100 70 1.7-3.9 3.0/2730=36, ~3953=32, 231/3485=16, ~3945=10...(6) QB GLN 107 - QD1 ILE 100 far 0 100 0 - 5.5-6.9 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 6.7-10.5 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 8.6-11.4 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 8.9-14.3 HB2 LEU 89 - QD1 ILE 100 far 0 63 0 - 9.2-11.1 Violated in 1 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.24: HB2 PRO 97 + QD1 ILE 100 OK 24 97 25 100 4.8-5.6 3.0/2728=82, 3396/3.0=67, 3395/2.1=66, 3.0/2731=61...(25) Violated in 20 structures by 0.90 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.6-3.2 1.8/2731=49, 2.3/2726=40, 3327/3472=38, 3.0/2727=35...(29) QD ARG 103 - QD1 ILE 100 far 2 99 3 - 4.3-6.2 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.60: QD ARG 123 + QD1 ILE 100 OK 60 100 68 89 3.5-5.5 4026=42, 4.4/3484=34, 4040/3485=30, ~4039=20...(11) Violated in 20 structures by 0.76 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.81: HA VAL 119 + QD1 ILE 100 OK 81 92 100 88 2.4-3.2 ~3953=42, 3948/3472=40, 3945/2.1=31, 3.0/2726=29...(6) Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 9 assignments used, quality = 0.94: HD2 PRO 97 + QD1 ILE 100 OK 92 100 93 100 2.9-4.6 1.8/2728=80, 3375/2.1=51, 2.3/2726=45, 1751/3472=44...(26) HA VAL 104 + QD1 ILE 100 OK 27 85 93 34 4.0-4.8 3.0/726=14, 3572/3488=11, 3.0/456=10, 6.2/3543=3 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 5.6-8.6 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 5.7-7.7 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 6.5-7.8 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.5-6.9 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 7.6-15.3 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 9.1-9.9 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 9.6-12.5 Violated in 19 structures by 0.16 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.2-3.5 424/2.1=60, 4.2=60, 1617/3.0=59, 3482/2.1=56...(29) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 6.7-7.2 HA GLU 90 - QD1 ILE 100 far 0 85 0 - 8.7-10.2 Violated in 1 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 3.6-4.2 424=93, 2732/2.1=76, 3482/1.8=72, 1617/3.2=65...(22) Violated in 4 structures by 0.08 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.3-3.0 1005=97, 1011/1.8=90, 3.0/2744=83, ~2743=58...(11) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.2 1011=99, 1005/1.8=90, 3.0/2743=86, 294/2755=61...(12) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.98: HG3 GLU 76 + HA GLU 76 OK 98 100 100 98 3.4-3.8 1.8/2744=69, 3.9=66, 1011/3.0=42, 2755/3.6=29...(9) Violated in 20 structures by 0.22 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.6-3.7 2748=88, 1.8/2743=75, 1005/3.0=40, ~1011=28...(9) Violated in 20 structures by 0.18 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.4-3.8 3.9=100 HA ARG 103 - QG GLU 125 far 2 71 3 - 4.7-13.3 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.6-14.3 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 9.3-15.6 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.6-3.7 2744=99, 2743/1.8=79, 3.0/1005=46, ~1011=31...(9) Violated in 19 structures by 0.04 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 6.9-18.0 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 6.9-16.8 QG GLN 105 - QG GLU 125 far 0 80 0 - 7.9-16.0 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 2 out of 10 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.0-4.0 8159=65, 1731/2.5=61, ~2779=49, 1736/2743=39...(13) QG1 VAL 77 + HG3 GLU 76 OK 69 93 75 99 2.5-4.7 2779/1.8=79, 2.1/8159=52, 8200=49, ~1731=34...(11) QG2 ILE 100 - QG GLU 125 far 4 76 5 - 3.6-8.8 QD2 LEU 122 - QG GLU 125 far 3 60 5 - 4.2-9.1 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.3-9.2 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.6-10.7 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 6.7-10.5 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 8.1-13.8 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 100 100 100 100 1.9-2.5 2.1/2779=66, 8159/1.8=61, 1731/2.5=60, 1736/2744=37...(13) QG1 VAL 77 + HG2 GLU 76 OK 92 93 100 99 2.4-3.1 2779=79, ~8159=38, 8200/1.8=37, ~1731=33...(11) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.2-4.0 1015/1.8=90, 1017/2.5=89, 5.0=85, 3.6/2743=79...(11) H ARG 123 - QG GLU 125 far 5 62 8 - 5.0-8.5 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 3.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.5-3.9 1024=100, 1027/2.1=82, 295/1016=65, 2764/2.1=52...(14) H LEU 84 - HB VAL 77 far 0 83 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.6-4.3 147/2262=84, 150=63, 1149/1159=58, 4.5/1169=57...(14) HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.4-7.5 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.7-8.6 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.7-9.0 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.65: QD PHE 47 + QG1 VAL 88 OK 65 84 78 100 4.3-5.9 8237/2.1=96, ~316=62, 2.2/2762=55, ~95=47...(11) Violated in 18 structures by 0.71 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 2.5-4.3 2.2/8203=87, 316/2.1=86, 95/3.2=70, 2.2/2761=67...(24) H GLU 67 + QG1 VAL 88 OK 44 93 48 99 4.7-5.8 952/8199=72, 210/2767=62, 953/8198=56, 3.6/2430=46...(10) HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 7.0-9.7 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 7.2-11.4 H TRP 72 - QG1 VAL 88 far 0 62 0 - 8.8-10.4 H TRP 72 - QG1 VAL 77 far 0 63 0 - 9.2-11.3 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 9.2-12.2 Violated in 2 structures by 0.03 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.1-3.4 1737/2.1=83, 4.0=82, 1016/2.1=72, 2.9/672=71...(14) H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.9-7.0 H ALA 61 - QG1 VAL 88 far 0 100 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 4.2-4.4 1738/2.1=81, 4.3=78, 1024/2.1=66, 3.6/672=65...(17) H LEU 84 - QG1 VAL 88 far 2 100 3 - 4.5-7.3 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.8-10.0 H LEU 84 - QG1 VAL 77 far 0 100 0 - 9.1-10.7 Violated in 20 structures by 0.33 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.5-3.1 4.1=90, 3159/2.1=62, 365/2768=47, 4.6/8205=39...(18) H LEU 68 - QG1 VAL 88 far 0 82 0 - 6.0-7.0 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.2-6.8 H SER 79 - QG1 VAL 77 far 0 99 0 - 7.1-7.5 H SER 79 - QG1 VAL 88 far 0 98 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 5.1-6.0 1036=94, 1035/1729=89, 4.6/1027=79, 4.9/2817=66...(13) Violated in 18 structures by 0.20 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.94: H ARG 66 + QG1 VAL 88 OK 94 97 98 100 2.4-3.7 945=92, 944/2.1=73, 941/8199=70, 942/8198=52...(22) Violated in 2 structures by 0.08 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.0-3.8 4.0=82, 3161/2.1=77, 3160/2.1=64, 401/4.1=42...(25) Violated in 13 structures by 0.03 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.9-3.8 1169=99, 413/1159=71, 1165/2.1=69, 2317/2262=64...(13) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 4.5-4.9 1741/2.1=87, 294/2763=77, 1005/2779=75, 296/4.3=62...(11) Violated in 3 structures by 0.00 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 3.5-3.6 1016=95, 1737/2.1=85, 2763/2.1=71, 295/1024=60...(14) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 2 out of 3 assignments used, quality = 0.89: HG2 ARG 78 + HB VAL 77 OK 86 90 98 97 2.6-4.5 2817/2.1=54, 2.9/2776=47, 2829/1024=34, 1.8/2792=33...(13) QE MET 83 + HB VAL 77 OK 24 97 30 82 4.2-5.5 1645/2776=42, 1025/1024=21, 1018/1016=20, 1730/2.1=15...(12) HB3 ARG 74 - HB VAL 77 far 0 95 0 - 4.7-9.2 Violated in 17 structures by 0.19 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HB VAL 77 OK 100 100 100 100 3.5-4.7 1729/2.1=89, 1026/1024=63, 2.9/2775=57, 1019/1016=56...(11) Violated in 19 structures by 0.27 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 9.0-11.9 Violated in 20 structures by 6.71 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 4.0-6.6 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 6.8-9.1 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 7.0-9.4 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 7.3-9.1 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.79: HG2 GLU 76 + QG1 VAL 77 OK 79 85 100 93 2.4-3.1 ~8159=28, 1015/2763=25, 2754=25, ~1731=24...(12) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 4.5-7.5 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.4-8.8 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 6.9-8.6 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.1-9.1 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.9-11.3 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.2-12.7 Violated in 4 structures by 0.00 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.97: HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 3.3-5.2 2946/1.8=94, ~2953=70, ~1645=67, 1022/4.1=62...(9) Violated in 1 structures by 0.03 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.2-4.1 3.5=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.4-4.1 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.7-4.5 2817/1.8=83, 1729/2.9=76, 1027/2831=49, 2.1/2792=49...(16) QG1 VAL 77 + HG3 ARG 78 OK 76 99 78 100 4.1-5.8 ~2817=55, 2.1/2792=49, ~2775=46, ~1729=46...(13) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.0-9.4 Violated in 1 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.2-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.4-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 6.8-8.5 Violated in 20 structures by 3.94 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 7 assignments used, quality = 0.95: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 53 97 58 96 1.8-4.9 1645/2.9=58, 1642/3.0=42, 277/2.9=17, ~2946=15...(17) HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 6.5-10.4 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.3-10.7 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.7-13.1 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 9.1-13.0 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.4-4.5 2776/2.9=87, 2775/1.8=78, ~2817=78, ~1729=69...(12) Violated in 0 structures by 0.00 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 9.9-13.9 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.94: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-2.9 3.0=100 QE MET 83 + HD3 ARG 78 OK 42 97 45 97 3.1-6.1 1642/1.8=70, 1645/3.5=59, 2791/3.0=24, 8130/2812=23...(13) HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.3-11.4 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 6.5-14.2 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.7-12.0 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 8.5-14.6 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 9.0-16.7 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.9-11.9 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 10 structures by 0.04 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 2 98 3 - 5.0-10.2 Violated in 20 structures by 3.12 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 1.9-5.3 2817/3.0=80, 1729/3.5=79, 1027/1021=62, 1036/1030=47...(13) QG1 VAL 77 + HD3 ARG 78 OK 52 99 53 99 3.7-6.5 4.3/1021=52, ~2817=52, ~2775=43, ~2792=40...(12) ?HB3 LEU 73 - HD3 ARG 78 far 2 100 3 - 5.7-12.0 QD2 LEU 86 - HD3 ARG 78 far 2 99 3 - 5.5-10.8 Violated in 3 structures by 0.05 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 18 assignments used, quality = 0.78: QB GLU 67 + HD3 ARG 66 OK 42 48 88 100 2.7-6.6 2235/2.5=71, ~949=49, ~2459=46, ~953=45...(12) QB GLU 67 + HD2 ARG 66 OK 40 46 88 100 3.5-6.4 2235/2.5=71, ~2459=46, ~953=45, ~2434=42...(11) HG3 MET 83 + HD2 ARG 78 OK 38 99 40 95 3.8-8.2 3.3/1642=74, 2953/3.5=65, ~2947=20, ~2797=18 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 6.3-9.6 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 6.8-10.9 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.0-9.0 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 7.0-9.9 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 7.1-10.8 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 7.2-9.3 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 7.9-12.5 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.1-12.4 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 8.2-14.5 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 8.9-14.2 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 8.9-12.2 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 9.0-13.8 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.0-12.8 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 9.1-13.1 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.94: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 40 97 43 96 3.4-5.8 1642=68, 1645/3.5=53, 2791/3.0=22, 2797/1.8=21...(12) QB LEU 84 - HD3 ARG 66 far 2 35 5 - 4.2-7.0 QB LEU 84 - HD2 ARG 66 far 2 34 5 - 4.1-6.6 QE MET 83 - HD2 ARG 66 far 0 62 0 - 7.0-11.2 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 7.2-11.4 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 7.3-11.3 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 7.6-14.4 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 7.7-13.8 QE MET 83 - HD3 ARG 66 far 0 65 0 - 7.8-11.5 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 8.1-11.8 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.3-11.8 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LYS 80 - HD3 ARG 66 far 7 53 13 - 3.7-8.7 HB3 LYS 80 - HD2 ARG 66 far 5 51 10 - 2.7-9.0 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 8.3-11.5 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 9.1-16.5 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 1 out of 12 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.4-4.1 3.5=100 QB ALA 63 - HD2 ARG 66 poor 13 54 40 58 3.1-6.3 ~2421=24, 2.1/2422=18, ~2418=15, 8.6/940=8...(7) QB ALA 63 - HD3 ARG 66 poor 12 57 40 54 3.1-6.0 ~2422=31, ~2418=15, 2.1/2421=15, 1698/8.9=7 HG3 ARG 70 - HD2 ARG 66 far 2 67 3 - 4.0-9.7 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 4.7-9.2 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.8-10.4 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 8.2-11.0 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 9.3-12.9 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 9.5-13.7 Violated in 2 structures by 0.04 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.7 3.5=100 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 8.2-10.1 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.6-10.6 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 9.1-12.8 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 9.4-14.7 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 4 out of 10 assignments used, quality = 0.91: QG2 VAL 77 + HD2 ARG 78 OK 66 97 68 100 2.7-5.5 2817/3.0=72, 1729/3.5=71, 1027/1020=57, 1730/1642=48...(15) QG1 VAL 77 + HD2 ARG 78 OK 51 99 53 99 3.8-6.4 4.3/1020=47, ~2817=45, ~2775=37, ~2792=34...(13) QG1 VAL 88 + HD2 ARG 66 OK 30 62 48 100 3.2-6.4 8198/2.5=82, 3147/3.2=79, ~3144=55, 2767/940=54...(17) QG1 VAL 88 + HD3 ARG 66 OK 27 65 43 100 4.1-6.4 8198/2.5=82, 3147/3.2=79, ~3144=55, ~8230=52...(15) ?HB3 LEU 73 - HD2 ARG 78 far 2 100 3 - 5.3-11.9 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 5.4-10.7 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 8.0-10.8 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 8.4-11.8 Violated in 4 structures by 0.04 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 86 + HD2 ARG 78 far 2 98 3 - 4.8-10.4 ?HB3 LEU 73 + HD2 ARG 78 far 2 91 3 - 5.3-11.9 QD1 LEU 86 + HD3 ARG 66 far 0 67 0 - 8.7-13.6 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 9.8-13.1 Violated in 20 structures by 2.38 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 - HD3 ARG 78 poor 8 89 43 20 3.6-9.0 8130/2797=20 Violated in 15 structures by 1.99 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 8.3-10.1 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.97: HB2 ARG 78 + HG2 ARG 78 OK 97 100 100 97 2.2-3.0 2.9=93, 3.0/272=20, 4.1/2829=19, 4.6/2830=16...(7) Violated in 4 structures by 0.03 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 2.9-4.5 1729/2.9=70, 2.1/2775=55, 1027/2829=48, 2786/1.8=38...(18) QG1 VAL 77 - HG2 ARG 78 far 17 99 18 - 4.2-5.8 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 5.7-9.4 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.3-10.6 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 9.1-11.0 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.9-12.5 Violated in 16 structures by 0.19 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-2.9 3.0=100 QB TYR 52 - HB3 GLU 53 far 1 54 3 - 5.5-6.6 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.8-3.0 1645=95, 1642/3.5=54, 1648/1077=46, 3.3/2946=45...(22) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 5.3-8.7 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.6-8.5 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.6-4.9 3.3/1645=92, 2780/1.8=84, 2946=83, 1068/1077=81...(10) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-2.9 4.1=100 H LEU 84 - HB3 ARG 78 far 2 87 3 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 2.1-3.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.7-3.9 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.7-1.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.2-4.7 1026/2.9=81, 4.9=73, 4.1/2816=71, 2831/1.8=70...(14) H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.2-9.3 Violated in 11 structures by 0.08 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 3.7-4.5 4.9=77, 1035/2.9=77, 328/3.8=68, 4.6/2816=63...(11) H GLU 60 - HB3 GLU 53 far 0 50 0 - 7.4-8.8 Violated in 3 structures by 0.01 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 3.0-4.7 4.9=83, 1026/2.9=81, 2829/1.8=80, 1020/3.0=62...(13) H LEU 84 - HG3 ARG 78 far 0 98 0 - 5.5-9.5 Violated in 1 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 4.1-6.0 1019/2.9=86, 295/2831=77, 2774/2792=64, 1737/2786=47...(8) Violated in 3 structures by 0.06 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 2.6-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 3.4-4.8 1020=95, 1021/1.8=90, 1026/3.5=87, 2831/3.0=83...(13) H LEU 84 - HD3 ARG 66 far 0 67 0 - 6.5-10.3 H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.7-9.8 H LEU 84 - HD2 ARG 78 far 0 98 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 10 assignments used, quality = 0.00: H GLN 82 + HD2 ARG 78 far 2 99 3 - 4.6-9.4 H GLU 85 + HD3 ARG 66 far 0 58 0 - 6.9-10.9 H GLU 114 + HD2 ARG 66 far 0 37 0 - 6.9-12.4 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 6.9-13.7 HE21 GLN 71 + HD3 ARG 66 far 0 68 0 - 7.1-14.7 H GLU 114 + HD3 ARG 66 far 0 39 0 - 7.1-12.1 H GLU 85 + HD2 ARG 66 far 0 56 0 - 7.3-10.7 H GLN 82 + HD2 ARG 66 far 0 66 0 - 7.4-11.6 H GLN 82 + HD3 ARG 66 far 0 68 0 - 7.5-11.9 H GLU 85 + HD2 ARG 78 far 0 90 0 - 7.6-12.2 Violated in 19 structures by 0.73 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 2.7-5.0 1021=95, 1020/1.8=92, 1026/3.5=88, 2831/3.0=84...(13) H LEU 84 - HD3 ARG 78 far 5 98 5 - 5.0-10.8 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 2.8-4.9 1029/1.8=92, 1030=91, 1035/3.5=87, 2830/3.0=86...(11) Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.1-5.3 1029=95, 1030/1.8=93, 1035/3.5=87, 2830/3.0=86...(11) H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.3-11.9 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 SER 111 - HB2 SER 79 far 0 97 0 - 7.8-12.6 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 3.1-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 3.8-4.7 346=88, 334/332=72, 344/1.8=48, 344/3.0=47...(10) Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 1.9-4.0 2860/1.8=84, 2861/3.0=74, 2853/3.3=67, 1046/1048=59...(10) QD1 LEU 87 - HB3 LYS 80 far 10 100 10 - 5.2-7.8 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 8.3-11.6 QD2 LEU 89 - HB3 LYS 80 far 0 100 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 lone 2 90 35 6 2.1-6.7 2427/2849=5 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 3 out of 7 assignments used, quality = 0.95: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.1-3.5 3.3=100 QB LEU 84 + HB3 LYS 80 OK 71 98 83 88 3.0-4.8 2.3/2849=39, ~2860=31, ~2861=24, 319/3.0=21...(10) QE MET 83 + HB3 LYS 80 OK 21 98 23 95 3.7-6.1 1639/3.0=65, 8123/3.0=54, 1636/2849=33, 1650/4.0=27...(8) HG2 ARG 70 - HB3 LYS 80 far 2 83 3 - 3.9-10.1 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 8.5-10.9 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 84 + QD LYS 80 OK 88 100 90 98 3.6-5.7 2860/289=60, 2849/3.3=56, 2861/741=51, 2697/2879=48...(7) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 5.8-9.4 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 7.7-11.1 QD2 LEU 89 - QD LYS 80 far 0 100 0 - 7.7-11.5 Violated in 9 structures by 0.26 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 QB LEU 84 + HG3 LYS 80 OK 28 96 40 72 2.5-6.1 ~2853=27, ~2860=24, ~2849=23, 284/3.7=22 HG2 ARG 70 - HG3 LYS 80 far 2 100 3 - 4.3-11.3 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.3-11.6 HG LEU 89 - HG3 LYS 80 far 0 96 0 - 8.8-15.8 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.8 3.6=100 HD2 ARG 66 - HG2 LYS 80 poor 19 97 20 - 3.1-9.2 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.7-12.8 HB2 PHE 92 - HG2 LYS 80 far 0 73 0 - 9.8-15.2 HB3 PHE 92 - HG2 LYS 80 far 0 65 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-4.5 4.8=100 HD2 ARG 66 - HB3 LYS 80 lone 1 97 40 3 2.7-9.0 3.2/2850=2 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.6-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HB2 LYS 80 OK 100 100 100 100 2.5-4.9 2849/1.8=75, 2697/2696=73, 2861/3.0=70, 3007/2692=70...(11) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 5.9-9.0 QD2 LEU 89 - HB2 LYS 80 far 0 100 0 - 9.0-12.1 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.3-12.3 Violated in 4 structures by 0.03 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.6-2.9 1636/8127=80, 2860/3.0=58, 2849/3.0=55, 1046/3.6=53...(15) ?HB3 LEU 73 - HA LYS 80 far 10 95 10 - 4.6-8.3 QD1 LEU 87 - HA LYS 80 far 2 100 3 - 5.1-7.7 QD2 LEU 89 - HA LYS 80 far 0 100 0 - 9.1-11.5 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 4.6-12.3 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.5-7.3 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-4.0 3.6=100 Violated in 3 structures by 0.01 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-4.3 289/2.5=88, 2868/1.8=78, 1.8/2872=76, 4.8=71...(15) QB ARG 66 - HE3 LYS 80 far 5 90 5 - 4.1-8.6 Violated in 1 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 2 97 3 - 3.5-9.9 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.3 289/2.5=87, 1.8/2871=77, 2864/1.8=76, 4.8=68...(16) QB ARG 66 - HE2 LYS 80 far 7 90 8 - 4.6-9.0 Violated in 2 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.5 2.5=100 QB LEU 84 - HE2 LYS 80 far 2 100 3 - 3.9-7.3 QE MET 83 - HE2 LYS 80 far 2 76 3 - 3.2-6.6 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 5.2-12.8 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.8 3.6=100 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 9.9-15.2 Violated in 2 structures by 0.01 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.2-4.5 1.8/2868=77, 2872/1.8=73, 4.8=68, ~289=58...(15) HG3 ARG 70 - HE2 LYS 80 far 7 98 8 - 4.4-12.3 ?HB3 LEU 73 - HE2 LYS 80 far 2 60 3 - 4.9-12.3 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.4-9.5 Violated in 8 structures by 0.05 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.6-4.6 1.8/2864=79, 2871/1.8=78, 4.8=74, ~289=61...(14) HG3 ARG 70 - HE3 LYS 80 far 5 100 5 - 4.7-11.3 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.1-9.5 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 8.0-12.1 Violated in 3 structures by 0.02 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.95: QB PRO 75 + HE3 LYS 80 OK 95 100 100 95 2.0-4.6 2696/2864=76, 2879/2.5=57, 2874/1.8=50 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 9.4-13.4 QB GLU 114 - HE3 LYS 80 far 0 71 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.79: QB PRO 75 + HE2 LYS 80 OK 79 81 100 98 1.9-4.7 2879/2.5=91, 2696/2868=62, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 6.6-10.3 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 7.4-12.7 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.1-4.1 3.6=100 ?HB3 LEU 73 - HE2 LYS 80 far 2 97 3 - 4.9-12.3 Violated in 1 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.97: HA SER 79 + HE3 LYS 80 OK 95 100 100 95 2.8-5.3 3.6/1037=55, 2877/1.8=47, 4.8/731=43, 6.5/2864=31...(7) HB2 SER 79 + HE3 LYS 80 OK 43 100 48 91 2.8-6.5 4.5/1037=45, 2877/1.8=33, 6.2/731=31, ~2877=27...(7) HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.5-11.9 Violated in 12 structures by 0.05 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.96: HA SER 79 + HE2 LYS 80 OK 89 100 93 96 2.7-4.8 3.6/1039=55, 2876/1.8=50, 4.8/285=41, 6.5/2868=28...(8) HB2 SER 79 + HE2 LYS 80 OK 62 100 68 92 2.8-6.3 4.5/1039=45, 6.2/285=29, ~2876=29, 2876/1.8=23...(8) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.9-11.1 Violated in 3 structures by 0.01 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 7 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.1-3.5 3.3=100 HG3 ARG 70 - QD LYS 80 lone 0 100 25 0 1.9-9.3 QB ALA 63 - QD LYS 80 far 0 76 0 - 6.0-9.9 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 7.4-9.4 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 8.8-13.7 QB ALA 117 - QD LYS 80 far 0 100 0 - 9.4-14.2 Violated in 2 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.72: QB PRO 75 + QD LYS 80 OK 72 81 98 92 2.3-4.0 2696/289=57, 2874/2.5=43, ~2692=32, 2697/2853=31 QB GLU 67 - QD LYS 80 far 2 96 3 - 4.7-10.6 QB GLU 85 - QD LYS 80 far 0 95 0 - 5.1-8.8 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 6.6-10.6 QB GLN 59 - QD LYS 80 far 0 100 0 - 8.6-12.7 QB GLU 114 - QD LYS 80 far 0 100 0 - 8.9-13.3 Violated in 3 structures by 0.01 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 poor 20 100 20 - 2.3-7.6 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 9.1-11.1 HB2 PHE 92 - QD LYS 80 far 0 89 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 88 + HG3 LYS 80 far 0 97 0 - 5.9-11.0 HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 7.1-13.2 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 8.4-12.5 Violated in 20 structures by 3.18 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 5.8-11.6 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.3-3.8 4.7=95, 1048/1.8=94, 1047/3.0=67, 334/4.0=58...(16) Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.2-4.2 4.7=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 + HG3 LYS 80 far 0 96 0 - 6.4-10.9 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 7.9-12.6 HZ2 TRP 72 + HG3 LYS 80 far 0 97 0 - 9.4-14.6 Violated in 20 structures by 4.44 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: H LEU 89 + HG3 LYS 80 far 0 96 0 - 7.6-12.2 H LEU 68 + HG3 LYS 80 far 0 89 0 - 7.7-12.3 Violated in 20 structures by 4.45 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.9-3.3 1039=96, 1037/1.8=89, 2.9/285=81, 4.0/2868=75...(15) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.9-5.1 2896/2.5=81, 1044=81, 1047/3.6=80, 1049/4.8=80...(10) H ARG 66 - HE2 LYS 80 far 0 60 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-3.6 1037=99, 1039/1.8=96, 2.9/731=81, 4.0/2864=76...(14) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.7-5.0 1049/3.3=89, 1047/2.5=81, 1048/3.3=80, 5.3=79...(16) Violated in 3 structures by 0.01 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-4.3 5.1=100 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.7-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 3.0-3.4 1648/8127=83, 350/3.6=64, 1074/2861=57, 353/2904=50...(13) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.4-3.7 3025/2861=77, 353/2903=68, 337/3.6=58, 2917/5.4=53...(14) H ARG 78 - HA LYS 80 poor 15 65 40 56 5.9-6.7 1025/8127=44, 1026/8.8=14, 2985/2990=8 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.6-4.1 335/3.6=83, 1060/3.0=79, 1646/8127=70, 338/2903=62...(19) H GLU 85 + HA LYS 80 OK 88 90 100 97 4.7-5.8 5.2/2861=50, 355/2904=47, 356/2903=46, 4.0/284=35...(10) Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 2 out of 4 assignments used, quality = 0.97: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.7-3.8 3.8=83, 2907/1.8=78, 3.0/2912=47, 3.0/298=36...(15) HA GLU 81 + HG2 GLU 85 OK 27 58 98 47 3.9-4.5 294=22, 2916/1085=20, 2917/8.0=9, 3.6/2911=7 HA2 GLY 110 - HG2 GLU 81 far 0 68 0 - 7.0-12.9 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.4-3.7 1375=96, 2906/1.8=52, 3.0/1051=42, 3.6/1058=40...(14) HA2 GLY 110 - HG3 GLU 81 far 0 68 0 - 8.5-13.8 Violated in 20 structures by 0.22 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 3 out of 6 assignments used, quality = 0.97: H GLN 82 + HG2 GLU 81 OK 91 100 93 99 2.4-4.8 1058/1.8=65, 1062/2.9=57, 335/2912=40, 2922/2.9=39...(10) H GLU 85 + HG2 GLU 85 OK 49 49 100 99 1.8-2.3 1085=85, 3037/1.8=64, 3.0/326=40, ~1389=33...(13) H GLN 82 + HG2 GLU 85 OK 25 65 100 39 3.6-4.0 3042/2.5=18, ~362=12, 3.6/294=11, ~220=4 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.5-7.1 H GLU 114 - HG2 GLU 81 far 0 73 0 - 7.2-10.5 H GLU 114 - HG2 GLU 85 far 0 41 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-3.5 1051/1.8=88, 1050/2.9=81, 2920/2.9=68, 1052=65...(18) H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.3-5.9 Violated in 1 structures by 0.01 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-3.6 1050/2.9=85, 1051=83, 2912/1.8=81, 3.0/1375=78...(15) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.3-4.1 1058=99, 1062/2.9=74, 3.6/1375=65, 335/2913=53...(12) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.8-7.0 H GLU 114 - HG3 GLU 81 far 0 73 0 - 6.7-10.7 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.3-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 83 97 100 85 3.4-3.9 355/2917=53, 385/5.4=35, 356/2918=32, 1085/294=16 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.89: H LEU 84 + HA GLU 81 OK 89 100 100 89 3.5-4.8 337/3.0=45, 353/2918=42, 355/2916=26, 2904/5.4=24...(8) Violated in 14 structures by 0.26 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 4.1-4.6 338/3.6=82, 353/2917=77, 336/3.0=75, 2903/5.4=46...(8) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 9 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 99 100 100 99 3.1-3.9 1062=60, 1058/2.9=59, 2922/1.8=57, 335/2920=53...(12) H GLU 114 + HB3 GLU 113 OK 28 28 100 99 2.9-3.7 4.2=77, 3817/3.0=47, 3819/3.0=46, 3828/1.8=44...(12) H GLU 114 - HB3 GLU 81 far 0 73 0 - 5.0-8.6 H GLU 85 - HB3 GLU 81 far 0 85 0 - 5.1-6.2 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 7.0-11.0 H GLU 85 - HB3 GLU 113 far 0 34 0 - 7.2-10.6 H LEU 118 - HB3 GLU 113 far 0 33 0 - 8.1-8.9 H GLN 82 - HB3 GLU 113 far 0 47 0 - 8.2-11.4 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.6 1050/1.8=91, 4.0=88, 1051/2.9=61, 2912/2.9=52...(18) H GLU 81 - HB3 GLU 113 far 0 47 0 - 6.6-10.0 H GLU 81 - HB2 ARG 74 far 0 85 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.8-3.6 4.0=87, 2920/1.8=74, 1051/2.9=61, 2912/2.9=52...(17) H GLU 81 - HB2 GLU 113 far 0 66 0 - 5.3-8.6 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 7 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 99 100 100 99 4.2-4.4 1062/1.8=77, 1058/2.9=53, 335/1050=49, 4.6=49...(12) H GLU 114 + HB2 GLU 113 OK 41 42 100 97 2.7-3.3 4.2=63, 1280/1.8=44, 3817/3.0=41, 3819/3.0=40...(12) H GLU 114 - HB2 GLU 81 far 0 73 0 - 4.7-8.3 H GLU 85 - HB2 GLU 81 far 0 85 0 - 5.2-6.1 H GLU 85 - HB2 GLU 113 far 0 50 0 - 6.7-9.0 H GLN 82 - HB2 GLU 113 far 0 66 0 - 6.8-9.9 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 + QB GLN 82 far 0 90 0 - 6.8-9.3 Violated in 20 structures by 3.14 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.5-4.7 5.4=100 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.2-3.7 272=83, 2624/1.8=71, 275/2.5=64, 2.9/1348=43...(11) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.2-8.0 H ARG 74 - QG GLN 82 far 0 76 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 6 assignments used, quality = 1.00: H GLU 85 + HA GLN 82 OK 98 99 100 99 3.6-4.4 385=94, 356/3.6=36, 360/381=36, 355/6.7=17...(11) H GLN 82 + HA GLN 82 OK 92 92 100 100 2.9-2.9 3.0=100 HE21 GLN 71 - HA GLN 71 poor 12 59 20 - 3.6-5.5 H ALA 43 - HA GLN 71 far 0 58 0 - 6.4-8.2 H GLU 85 - HA LEU 89 far 0 79 0 - 6.6-7.9 H ALA 42 - HA GLN 71 far 0 54 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.2-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 72 76 100 95 2.2-3.1 1056=61, 3.0/305=42, 322/2934=36, 338/4.3=31...(12) H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.8-8.8 H GLU 85 - QG GLN 82 far 0 100 0 - 4.9-6.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QG GLN 82 far 0 68 0 - 8.6-12.6 Violated in 20 structures by 6.55 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 5.5-6.7 Violated in 20 structures by 2.52 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.92: H SER 79 + QG GLN 82 OK 92 100 100 92 1.9-4.2 1031=63, 340/1056=50, 320/4.3=45, 326/1354=12...(6) Violated in 3 structures by 0.02 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.82: H PHE 92 + HA LEU 89 OK 82 82 100 100 3.3-4.1 4.0/1386=69, 406/3.6=61, 1169/5.8=45, 1164/5.4=45...(11) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 2.5-3.8 1782=99, 2.1/1635=77, 2.1/8122=62, 3067/1636=60...(24) Violated in 6 structures by 0.03 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.31: QD2 LEU 73 + QB LEU 84 OK 31 95 33 100 4.0-5.9 3067/2.3=78, 3133/3117=61, 2.1/2939=58, 3.1/8247=57...(30) Violated in 20 structures by 1.26 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 2.9-4.3 2997/2.3=97, 3115/3117=82, 2.1/2938=80, 2993/321=79...(28) ?HB3 LEU 73 - QB LEU 84 poor 12 39 30 - 4.3-7.7 QD2 LEU 62 - QB LEU 84 poor 11 96 23 51 5.0-6.2 2262/2998=29, 3141/3138=17, 1124/3015=15 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.6-3.0 3115/3123=80, 1923=75, 2997/4.0=75, 3110/3124=68...(25) ?HB3 LEU 73 - HA LEU 84 poor 19 39 50 - 3.6-6.6 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 6.5-9.0 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 2.4-4.6 2.1/2940=93, 2938/2.5=92, 3133/3123=88, 3067/4.0=84...(28) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 5.9-9.8 HG3 GLU 113 - HG2 MET 83 far 0 100 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-2.6 2.9=100 ?HB3 LEU 73 - HG2 MET 83 far 6 40 15 - 3.9-6.9 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.82: HB3 ARG 78 + HG2 MET 83 OK 82 85 98 100 2.6-4.9 2953/1.8=66, 1645/3.3=62, 1077/1068=59, 1.8/2780=51...(10) ?HB3 LEU 73 - HG2 MET 83 poor 11 56 20 - 3.9-6.9 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 7.0-13.6 Violated in 3 structures by 0.06 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.3 3.3=100 HG2 ARG 78 + HG2 MET 83 OK 47 100 50 94 2.0-7.1 2.9/2946=49, 2816/2780=33, 2829/1022=30, ~2953=28...(12) QB LEU 84 - HG2 MET 83 far 5 93 5 - 3.6-7.0 ?HB3 LEU 73 - HG2 MET 83 far 3 26 13 - 3.9-6.9 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.1-8.7 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.7-9.6 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 6.5-13.1 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 1.8-4.9 3004/2.9=91, 1636/3.3=85, 8316/3.8=82, 2962/2.9=77...(16) ?HB3 LEU 73 + HG2 MET 83 OK 20 95 30 71 3.9-6.9 2954/1.8=31, 2968/2.9=27, 1932/2949=22, 8122/3.3=20 QD1 LEU 87 - HG2 MET 83 far 17 100 18 - 4.3-7.9 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 3.3-4.3 1782/3.3=91, 2956/1.8=91, 2973/3.8=77, 2964/2.9=76...(31) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 5.6-8.7 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.8-3.3 3.3=100 HG LEU 86 - HG3 MET 83 far 11 60 18 - 3.9-7.3 QB LEU 84 - HG3 MET 83 far 8 81 10 - 3.6-6.7 HG2 ARG 78 - HG3 MET 83 far 2 99 3 - 3.4-7.5 HB2 LEU 86 - HG3 MET 83 far 2 96 3 - 4.5-7.4 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.5-9.7 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.80: HB3 ARG 78 + HG3 MET 83 OK 80 85 95 100 3.9-5.4 2946/1.8=86, 1645/3.3=68, 1077/2981=52, ~2780=48...(9) ?HB3 LEU 73 - HG3 MET 83 lone 3 56 98 5 2.7-5.3 1645/3.3=5 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 6.8-12.5 Violated in 13 structures by 0.28 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 1.7-4.5 3004/2.9=89, 1636/3.3=83, 8316/2971=83, 2962/2.9=74...(16) ?HB3 LEU 73 + HG3 MET 83 OK 68 95 98 73 2.7-5.3 2968/2.9=26, 1932/2956=24, 8122/3.3=19, 1918/2955=16...(7) QD1 LEU 87 + HG3 MET 83 OK 47 100 48 99 3.7-6.8 3133/2956=57, 3115/2955=47, 3097/4.9=46, 3123/6.3=39...(12) QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.7-4.2 2.1/2956=89, 1635/3.3=88, 2963/2.9=78, 1924/2971=74...(31) ?HB3 LEU 73 - HG3 MET 83 poor 13 39 98 33 2.7-5.3 1777/2956=15, 2969/2.9=9, 1635/3.3=7, 242/1903=5 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 8.1-10.6 QD2 LEU 62 - HG3 MET 83 far 0 100 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.9-3.0 1782/3.3=82, 3068/3056=74, 2973/2971=69, 2949/1.8=66...(30) Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 6.0-7.8 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-2.6 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.7-9.6 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 87 + HB3 MET 83 OK 74 93 80 99 4.3-7.3 3110/2963=72, 3134/2964=69, 3124/6.1=46, 2961/2.9=36...(9) ?HB3 LEU 73 + HB3 MET 83 OK 57 100 58 100 3.4-6.6 1898/2.9=91, 1895/2963=87, 1894/2964=85, 1897/4.2=65...(7) Violated in 6 structures by 0.08 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.48: ?HB3 LEU 73 + HG2 MET 83 OK 30 100 30 100 3.9-6.9 1898/1.8=90, 1894/2949=69, 1897/3.3=64, 2960/2.9=36...(6) QD2 LEU 87 + HG2 MET 83 OK 26 93 30 91 4.5-7.8 3134/2949=50, 3124/6.3=33, 2960/2.9=32, 3114/6.8=21...(9) Violated in 13 structures by 0.53 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.7-3.8 3004/1.8=95, 8316/3.0=83, 1636/4.2=62, 3025/4.3=59...(17) ?HB3 LEU 73 - HB3 MET 83 poor 19 95 20 - 3.4-6.6 QD1 LEU 87 - HB3 MET 83 far 12 100 13 - 4.8-8.0 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 3.0-4.7 2.1/2964=75, 2997/2962=74, 1924/3.0=66, 1635/4.2=66...(28) ?HB3 LEU 73 - HB3 MET 83 poor 13 39 33 - 3.4-6.6 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 9.4-11.7 Violated in 1 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.0-5.2 1784/3.0=77, 2.1/2963=75, 2970/1.8=70, 1782/4.2=69...(25) Violated in 3 structures by 0.06 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 poor 18 40 45 - 2.2-5.2 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.8-9.1 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-2.5 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.3-7.3 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.0-10.9 QG GLU 90 - HB2 MET 83 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 1.8-3.3 8316/3.0=86, 3004=85, 2962/1.8=82, 1636/8124=75...(14) ?HB3 LEU 73 + HB2 MET 83 OK 65 95 100 68 2.2-5.2 2954/2.9=26, 1932/2970=21, 8122/8124=18, 1918/2969=16...(6) QD1 LEU 87 + HB2 MET 83 OK 61 100 63 98 3.5-6.7 3117/3000=52, 3133/2970=47, 3097/4.3=47, 3115/2969=46...(10) QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.6-3.3 2963/1.8=88, 1635/8124=81, 2997/3004=81, 2.1/2970=78...(27) ?HB3 LEU 73 - HB2 MET 83 poor 11 39 100 28 2.2-5.2 1777/2970=14, 2955/2.9=10, 1635/8124=7 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.3-10.1 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.8-4.1 2964/1.8=85, 1782/8124=84, 2973/3.0=84, 2956/2.9=73...(25) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.4-3.8 3.8=83, 3.3/1640=51, 2981/3.0=43, 3056/3062=35...(14) QB GLU 85 - HA MET 83 far 0 65 0 - 5.1-5.8 QG GLU 90 - HA MET 83 far 0 97 0 - 8.6-11.2 Violated in 3 structures by 0.03 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 2.9-4.8 1924=99, 2997/8316=92, 2.1/2973=88, 1635/1640=74...(21) ?HB3 LEU 73 - HA MET 83 far 6 39 15 - 4.5-7.0 HB3 ARG 44 - HA MET 83 far 0 81 0 - 9.4-11.5 Violated in 3 structures by 0.02 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 73 + HA MET 83 OK 95 100 95 100 2.9-4.9 1784=93, 3067/8316=66, 1782/1640=61, 3068/3062=58...(22) Violated in 7 structures by 0.18 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HA MET 83 far 2 93 3 - 4.5-7.0 Violated in 20 structures by 2.54 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.91: QD2 LEU 86 + HA MET 83 OK 91 98 100 93 1.7-3.9 2.1/3062=73, 1098/382=52, 2.1/2976=17, 2998/5.4=16 ?HB3 LEU 73 - HA MET 83 far 2 100 3 - 4.5-7.0 QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.0-8.1 QG1 VAL 88 - HA MET 83 far 0 99 0 - 6.2-9.3 QG1 VAL 77 - HA MET 83 far 0 100 0 - 8.6-10.6 Violated in 1 structures by 0.01 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 3.8-4.1 1640=93, 1636/8316=59, 8124/3.0=53, 1648/3.0=49...(12) HG LEU 86 + HA MET 83 OK 25 60 48 88 2.1-6.1 2.1/3062=56, 2.1/2975=52, 3075/382=24, 3066/2973=19 HB2 LEU 86 - HA MET 83 far 12 96 13 - 3.3-6.3 HG2 ARG 78 - HA MET 83 far 0 99 0 - 4.6-8.4 QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.6 HB3 ARG 74 - HA MET 83 far 0 81 0 - 9.8-10.6 Violated in 12 structures by 0.22 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.9-2.3 8124=98, 1640/3.0=57, 1636/3004=50, 1648/3.8=44...(13) QB LEU 84 + HB2 MET 83 OK 32 81 40 100 4.1-5.3 2.3/3004=60, 3.1/1078=56, 3000=44, ~2962=35...(21) HG LEU 86 - HB2 MET 83 far 8 60 13 - 4.2-7.1 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 4.6-7.6 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.1-7.6 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 78 - HA MET 83 far 0 85 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 1.5-5.1 1078/2.9=86, 4.9=83, 3.6/2971=73, 353/2981=63...(19) H ARG 78 - HG3 MET 83 far 0 85 0 - 5.8-7.3 Violated in 8 structures by 0.14 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 2.2-4.7 1068/1.8=94, 3.0/2971=77, 1070/3.3=74, 5.0=65...(16) Violated in 16 structures by 0.14 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.95: H GLN 82 + HG2 MET 83 OK 87 92 95 100 3.4-6.3 338/1068=83, 1646/3.3=78, 1061/2.9=63, 1056/7.4=34...(7) H GLU 85 + HG2 MET 83 OK 61 99 63 99 4.3-6.6 355/4.9=71, 356/1068=71, 1087/6.8=46, 5.2/2948=44...(8) Violated in 7 structures by 0.02 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.98: H LEU 84 + HG2 MET 83 OK 97 97 100 100 1.8-5.2 4.9=89, 1078/2.9=86, 2980/1.8=79, 348/1068=76...(16) H ARG 78 + HG2 MET 83 OK 36 97 38 100 4.8-6.5 1022=97, 1025/3.3=81, 4.1/2946=61, 4.1/2780=47...(7) Violated in 1 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.9-4.2 1068=100, 1070/3.3=69, 2981/1.8=67, 1077/2946=47...(14) Violated in 4 structures by 0.01 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.98: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.6-3.9 4.3=96, 1078/1.8=91, 353/3.8=61, 2980/2.9=53...(19) H ARG 78 + HB3 MET 83 OK 35 97 45 80 4.3-5.8 1025/4.2=56, 1022/2.9=52, 2904/2990=2 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.9-3.5 4.3=98, 348/3.8=64, 3025/3004=59, 2980/2.9=56...(18) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.7-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 80 + HB3 MET 83 OK 99 100 100 99 2.4-4.2 8127/4.2=69, 2861/2962=51, 2903/3.8=50, 2991/1.8=46...(9) HA LEU 84 + HB3 MET 83 OK 60 71 85 100 4.8-5.6 ~1078=57, 4.0/2962=55, ~3000=55, 3.0/2985=52...(15) HA ARG 66 - HB3 MET 83 far 0 96 0 - 8.3-10.3 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 80 + HB2 MET 83 OK 99 100 100 99 3.2-4.6 8127/8124=79, 2861/3004=52, 2903/3.8=50, 2990/1.8=49...(9) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.7-4.4 3.0/1078=79, 2.5/3000=59, 4.0/3004=57, 6.1=42...(14) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.1-9.2 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 84 OK 30 100 33 92 2.3-6.1 3117/321=53, 3123/3.7=33, 3115/2993=32, 3121=17...(12) ?HB3 LEU 73 - HG LEU 84 far 7 95 8 - 2.6-8.0 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.5-9.8 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 84 OK 100 100 100 100 1.9-4.2 2997/2.1=93, 2939/321=50, ~3067=47, 2940/3.7=42...(24) ?HB3 LEU 73 - HG LEU 84 poor 8 39 20 - 2.6-8.0 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 6.5-11.1 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.7-8.7 Violated in 7 structures by 0.06 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 9 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 80 93 90 95 1.8-3.8 1636=67, 1635/2997=26, 1640/8316=21, 8124/3004=19...(15) ?HB3 LEU 73 - QD1 LEU 84 poor 10 28 38 - 1.9-5.1 HG2 ARG 70 - QD1 LEU 84 far 2 92 3 - 3.2-6.8 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.6-5.7 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.1-7.4 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.7-8.3 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 7.7-10.8 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.9-10.9 Violated in 1 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 5 95 5 - 3.1-5.8 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.3-7.0 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 4.6-6.3 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 5.6-7.5 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.88: HA ARG 70 + QD1 LEU 84 OK 88 98 95 94 2.3-4.6 2.5/2573=38, 2688/8315=36, 2687/3006=31, 3.0/8321=28...(13) Violated in 4 structures by 0.08 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD1 LEU 84 OK 99 100 100 99 1.6-2.0 2.1/3067=41, 1918=37, 1635/1636=35, 2993/2.1=33...(23) ?HB3 LEU 73 - QD1 LEU 84 poor 17 39 43 - 1.9-5.1 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.0-8.3 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.97: QG1 VAL 88 + QB LEU 84 OK 86 95 98 93 2.2-4.5 2.1/3001=59, 3.2/3138=35, 2768/3015=29, 6.6/3117=18...(13) QD2 LEU 86 + QB LEU 84 OK 78 100 80 98 3.4-4.9 3049/3117=77, 3077/3009=47, 1105/3011=35, 1090/1087=34...(13) ?HB3 LEU 73 - QB LEU 84 far 15 100 15 - 4.3-7.7 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 7.6-8.9 QQG VAL 104 - QB LEU 84 far 0 78 0 - 9.8-11.1 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 9.9-11.1 Violated in 7 structures by 0.06 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 65 + QB LEU 84 far 0 100 0 - 4.8-6.3 HB3 LEU 89 + QB LEU 84 far 0 89 0 - 5.2-6.7 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 5.9-7.6 HB3 LEU 93 + QB LEU 84 far 0 85 0 - 9.9-11.7 Violated in 20 structures by 1.42 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.70: HB2 MET 83 + QB LEU 84 OK 70 76 93 100 4.1-5.3 3004/2.3=82, 1078/3.1=69, ~2962=44, 3.8/3014=43...(21) HG3 GLU 113 - QB LEU 84 far 5 65 8 - 4.4-8.0 HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.7-6.7 Violated in 20 structures by 0.59 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.67: HB VAL 88 + QB LEU 84 OK 67 71 100 95 2.6-4.3 1092/3009=48, 3.0/3138=45, 2.1/2998=42, 3.9/3015=37...(9) HB2 LEU 87 - QB LEU 84 far 12 81 15 - 3.4-6.6 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.4-9.7 Violated in 2 structures by 0.02 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.92: HG2 MET 83 + QD1 LEU 84 OK 72 100 73 100 1.8-4.9 2.9/3004=67, 3.3/1636=65, 3.8/8316=56, 2.9/2962=50...(15) HB2 CYS 69 + QD1 LEU 84 OK 72 97 85 88 1.9-5.3 3005/2.3=34, 2563=28, 6.0/2996=25, 4.7/8321=24...(9) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.2-9.4 Violated in 8 structures by 0.10 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 6.5-8.1 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 7.9-10.1 Violated in 20 structures by 3.26 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.84: HB2 MET 83 + QD1 LEU 84 OK 84 85 100 100 1.8-3.3 3.0/8316=57, 8124/1636=49, 1078/3025=47, 3000/2.3=47...(14) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.6-7.3 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 6.1-9.8 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 7.5-8.8 Violated in 1 structures by 0.01 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.66: HB2 CYS 69 + QB LEU 84 OK 66 73 100 90 1.9-5.4 4.7/8249=59, 3002/2.3=42, ~2560=27, 2563/3117=27 HG2 MET 83 - QB LEU 84 far 9 87 10 - 3.6-7.0 Violated in 1 structures by 0.04 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.60: HD2 PRO 75 + QD1 LEU 84 OK 60 100 60 100 3.3-5.0 1.8/8315=85, 2683=60, 2.9/2697=48, 3.6/3007=42...(12) HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.4-7.2 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 6.3-8.2 HB3 SER 111 - QD1 LEU 84 far 0 97 0 - 8.6-11.5 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 9.0-10.4 Violated in 19 structures by 0.75 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 75 + QD1 LEU 84 OK 94 99 95 100 3.2-4.9 2695=66, 2.2/2697=66, 3.6/8315=63, 3.6/3006=56...(11) Violated in 16 structures by 0.33 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 67 + QB LEU 84 far 0 93 0 - 5.7-7.1 HA LEU 86 + QB LEU 84 far 0 99 0 - 6.5-6.8 HA GLU 76 + QB LEU 84 far 0 100 0 - 9.3-11.5 Violated in 20 structures by 1.68 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.94: H LEU 86 + QB LEU 84 OK 94 99 95 100 4.1-4.7 358/1087=57, 383/2.5=54, 3023/2.3=50, 363/3011=45...(20) HZ PHE 47 - QB LEU 84 far 5 90 5 - 4.5-6.2 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 7.3-10.5 Violated in 20 structures by 0.56 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.94: H LEU 87 + QB LEU 84 OK 94 97 98 100 4.0-4.8 1104/3117=72, 3017/2.5=65, 363/3009=63, 357/1087=52...(17) Violated in 8 structures by 0.10 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.6-3.2 1087=93, 355/3.1=61, 3024/2.3=56, 3021/321=53...(18) H GLN 82 - QB LEU 84 far 11 73 15 - 4.5-5.3 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.8 3.1=100 H ARG 78 - QB LEU 84 far 0 68 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.1-4.7 353/3.1=84, 1074/2.3=74, 3.8/3000=64, 356/1087=58...(14) Violated in 1 structures by 0.01 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.1-4.3 1123/3117=82, 3020/2.5=77, 364/3011=75, 3.9/3001=74...(13) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.2-3.8 3009/2.5=89, 383=86, 358/3.6=84, 361/3.0=70...(21) HZ PHE 47 - HA LEU 84 poor 17 73 30 78 5.1-6.8 296/3128=48, 321/3020=31, 3105/3131=25, 292/3123=19 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 2.9-3.5 3011/2.5=66, 1104/3123=60, 3091/3124=57, 357/3.6=49...(15) Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.2-3.5 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 3.1-3.9 1123/3123=75, 3015/2.5=68, 3093/3124=64, 364/3017=62...(13) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.49: H GLU 85 + HG LEU 84 OK 49 97 50 100 3.6-5.4 1087/2.5=83, 3024/2.1=73, 355/3022=63, 3.6/812=48...(9) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.8-12.3 Violated in 18 structures by 0.62 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 100 2.0-4.2 3.1/321=73, 3025/2.1=72, 3.0/812=43, 355/3021=40...(17) H ARG 78 - HG LEU 84 far 0 68 0 - 7.1-10.2 Violated in 6 structures by 0.11 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.5-5.0 3009/2.3=82, 382/8316=68, 358/3024=64, 1101/3067=61...(13) HD1 TRP 72 - QD1 LEU 84 far 2 65 3 - 5.4-7.7 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 5.5-7.8 Violated in 19 structures by 0.27 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.7-4.1 1087/2.3=84, 3021/2.1=70, 1091=66, 355/3025=65...(17) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.0-10.8 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.1-10.6 Violated in 5 structures by 0.01 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.6-2.3 1080=65, 3022/2.1=60, 1079/2.3=51, 3.6/8316=46...(20) H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.59: H ARG 74 + QD1 LEU 84 OK 59 63 95 99 2.3-4.8 4.8/8315=50, 5.0/2997=50, 4.8/3006=46, 5.0/3067=44...(13) H GLN 71 - QD1 LEU 84 far 2 93 3 - 4.9-6.4 Violated in 7 structures by 0.14 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 84 far 0 87 0 - 6.2-7.8 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 6.3-10.2 H LEU 65 + QD1 LEU 84 far 0 60 0 - 8.3-9.8 Violated in 20 structures by 1.77 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 5.6-7.3 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 7.8-10.5 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 8.0-11.1 Violated in 20 structures by 1.90 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 1 out of 9 assignments used, quality = 0.30: QD1 LEU 84 + HG2 GLU 85 OK 30 58 58 88 4.8-5.6 3024/1085=59, 3023/5.8=29, 6.2/326=21, 7.8=17...(7) QD1 LEU 87 - HG2 GLU 85 far 4 58 8 - 4.9-8.0 QD2 LEU 89 - HG2 GLU 85 far 1 56 3 - 5.2-7.5 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 5.7-7.6 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 7.2-10.3 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 7.7-11.1 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 9.4-10.9 Violated in 20 structures by 0.88 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.64: QD2 LEU 86 + HG3 GLU 85 OK 64 68 98 97 1.7-4.7 2.1/3057=71, 3031/1.8=67, 6.6/1389=22, 1098/5.8=21...(9) QG1 VAL 88 - HG3 GLU 85 far 2 98 3 - 4.5-7.7 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 7.8-9.9 Violated in 13 structures by 0.22 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.62: QD2 LEU 86 + HG2 GLU 85 OK 62 68 93 98 2.6-5.1 3030/1.8=85, ~3057=57, 6.6/326=28, 1090/1085=27...(9) QG1 VAL 88 - HG2 GLU 85 far 5 98 5 - 4.5-7.5 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.8-9.2 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.1-9.1 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 8.4-10.7 Violated in 16 structures by 0.41 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.81: QG1 VAL 88 + HA GLU 85 OK 81 90 95 94 1.7-4.7 2.1/3151=72, 3033/2.5=47, 4.0/3045=41, ~1089=27...(6) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 5.7-8.3 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 9.7-11.0 Violated in 15 structures by 0.41 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.76: QG1 VAL 88 + QB GLU 85 OK 76 90 88 97 3.1-5.8 3032/2.5=85, ~3151=56, ~1089=38, 2998/5.3=8...(6) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 5.7-7.8 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 8.5-10.0 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 8.6-10.2 Violated in 17 structures by 0.64 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 2 out of 4 assignments used, quality = 0.39: HB2 SER 79 + HG2 GLU 81 OK 22 52 95 45 2.1-5.6 344/4.9=22, 342/5.0=20, 331/7.3=11 HA SER 79 + HG2 GLU 81 OK 21 52 85 48 4.3-7.3 344/4.9=23, 342/5.0=21, 8.8/294=8, 8.6/298=6 HB2 SER 79 - HG2 GLU 85 far 13 89 15 - 5.5-7.8 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.8-8.2 Violated in 2 structures by 0.06 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 5.9-9.3 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.5-9.8 Violated in 20 structures by 2.68 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG3 GLU 85 far 0 100 0 - 7.5-10.1 Violated in 20 structures by 4.47 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 100 2.5-3.1 1085/1.8=76, 3.0/1389=63, 5.2=43, ~326=43...(14) H GLN 82 - HG3 GLU 85 far 2 100 3 - 4.3-5.7 H GLU 114 - HG3 GLU 85 far 0 76 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + HG2 GLU 81 far 0 64 0 - 7.1-11.8 H SER 111 + HG2 GLU 85 far 0 99 0 - 7.6-9.9 Violated in 20 structures by 3.78 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 3 out of 4 assignments used, quality = 1.00: H GLU 85 + HG2 GLU 85 OK 95 96 100 99 1.8-2.3 1085=75, 3037/1.8=62, 3.0/326=60, ~1389=32...(13) H GLN 82 + HG2 GLU 85 OK 85 97 100 88 3.6-4.0 1057=82, 3042/2.5=16, ~362=12, 3.6/294=7 H GLN 82 + HG2 GLU 81 OK 54 60 93 98 2.4-4.8 1058/1.8=63, 1062/2.9=55, 2922/2.9=38, 5.0=37...(11) H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.5-7.1 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QB GLU 85 far 5 99 5 - 4.8-6.8 Violated in 20 structures by 1.81 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.77: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.4-2.7 3.3=100 H GLN 82 + QB GLU 85 OK 34 100 38 90 4.4-5.1 1057/2.5=74, ~385=22, ~2930=12, ~362=11...(10) H GLU 114 - QB GLU 85 far 0 90 0 - 5.6-7.5 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 2 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 lone 9 100 75 11 4.4-6.1 5.0/3784=8, 7.3/3738=3 H GLY 110 - QB GLU 85 far 0 99 0 - 6.3-8.0 Violated in 18 structures by 0.64 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.8 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.0-6.9 H GLU 114 - HA GLU 85 far 0 76 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.2-4.3 372=98, 1121/3151=62, 4.0/3032=51, 362/3.6=47...(14) Violated in 5 structures by 0.04 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-2.7 2.9=100 HB3 LEU 89 - HA LEU 86 far 5 100 5 - 4.4-5.6 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 1.9-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.3-8.5 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 8 assignments used, quality = 0.50: QD1 LEU 87 + QD2 LEU 86 OK 50 99 70 72 1.5-3.7 3.1/3052=21, 1104/1105=16, 3123/8.8=10, 8271/8187=10...(16) QD1 LEU 84 - QD2 LEU 86 far 10 99 10 - 3.0-4.3 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.8-8.1 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 7.0-9.3 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.3-11.8 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.0-10.7 QD1 LEU 65 - QD2 LEU 122 far 0 75 0 - 9.4-12.5 Violated in 16 structures by 0.64 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 5 out of 12 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 37 54 83 82 1.9-3.9 2.5/3546=21, ~4007=17, 4038=17, 2.9/3556=16...(17) HG LEU 87 + QD2 LEU 86 OK 36 100 40 90 1.7-5.6 2.1/3049=67, 3.0/3052=30, 3100/1105=21, 7.8/827=10...(13) HB ILE 100 + QD2 LEU 122 OK 25 77 68 48 1.8-5.4 ~4005=14, 431/2.1=10, 431=10, 3.0/425=7...(10) HG2 ARG 123 + QD2 LEU 122 OK 21 72 48 62 2.5-7.5 2.5/4039=16, 5.3/3079=14, 4044/5.1=14, 2.5/4026=9...(10) HB3 ARG 124 - QD2 LEU 122 far 2 71 3 - 3.6-8.0 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.1-6.4 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.0-7.8 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.3-10.5 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 7.6-10.6 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 7.9-10.2 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 poor 18 84 45 47 3.4-6.4 191/193=32, 255/259=12, 3169/3049=11 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.3-7.2 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.8-9.4 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.4-12.1 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.2-11.5 HB3 LEU 62 - QD2 LEU 122 far 0 46 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.59: HB2 LEU 87 + QD2 LEU 86 OK 59 78 78 97 1.6-5.6 3.1/3049=77, 1110/1105=40, 6.1/827=22, 6.5/3077=18...(15) QG GLU 125 - QD2 LEU 122 far 8 78 10 - 4.2-9.1 QB GLN 107 - QD2 LEU 122 far 8 76 10 - 4.3-6.9 HB VAL 88 - QD2 LEU 86 far 4 87 5 - 4.1-6.2 HG2 PRO 97 - QD2 LEU 122 far 1 56 3 - 4.3-8.2 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 7.1-12.5 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 8.0-14.0 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 8.9-12.6 Violated in 9 structures by 0.29 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-2.5 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 far 6 84 8 - 4.1-6.6 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.7-8.1 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 2 100 3 - 3.6-6.5 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.8-7.8 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 6.0-9.3 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.6-10.8 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 7.8-12.6 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 8.4-11.0 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 10 assignments used, quality = 0.98: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 2.0-3.1 3.1=81, 342/2.1=63, 2.9/825=31, 3.9/3080=26...(12) QB LEU 84 - QD1 LEU 86 far 0 90 0 - 4.3-6.5 QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.4-5.8 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.5-9.2 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.6-10.8 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 7.8-12.6 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 8.4-11.0 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 9.0-11.9 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 9.2-13.5 Violated in 2 structures by 0.02 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.81: HG3 MET 83 + QD1 LEU 86 OK 81 99 90 91 2.3-5.5 3.8/3062=57, 1.8/3058=55, 2956/3068=50, 2954/8.6=5 QG GLU 90 - QD1 LEU 86 far 2 89 3 - 5.0-7.7 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 8.4-11.5 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.4-12.9 Violated in 5 structures by 0.21 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.70: HG3 GLU 85 + QD1 LEU 86 OK 70 100 73 96 1.9-5.4 3030/2.1=71, ~3031=45, 5.8/3080=30, 1389/6.6=22...(9) HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.8-7.6 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 8.1-11.4 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 8.6-13.3 Violated in 11 structures by 0.43 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.67: HG2 MET 83 + QD1 LEU 86 OK 67 73 93 98 2.4-6.1 1.8/3056=88, 3.8/3062=68, 2949/3068=39, 2948/8.6=9...(6) HD3 ARG 44 - QD1 LEU 86 poor 12 97 23 56 4.7-9.2 186/3081=52, 1836/260=9 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 5.5-8.2 Violated in 7 structures by 0.23 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 5.0-10.2 QB PRO 40 + QD1 LEU 86 far 0 90 0 - 6.8-10.2 HB3 TRP 72 + QD1 LEU 86 far 0 97 0 - 7.0-9.7 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 7.1-10.3 Violated in 20 structures by 2.33 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: HD2 ARG 78 + QD1 LEU 86 far 2 68 3 - 4.8-10.4 HA CYS 69 + QD1 LEU 86 far 0 65 0 - 6.7-9.5 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 6.9-12.1 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 9.4-11.1 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 9.8-13.1 Violated in 20 structures by 2.66 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 73 + QD1 LEU 86 far 0 100 0 - 5.0-7.9 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 9.9-12.6 Violated in 20 structures by 2.95 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.84: HA MET 83 + QD1 LEU 86 OK 84 90 98 95 1.9-4.2 2975/2.1=53, 1784/3068=51, 382/3080=41, 3.8/3056=39...(6) Violated in 6 structures by 0.11 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.9-7.6 QE MET 83 - HB3 LEU 86 far 0 100 0 - 6.3-8.7 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 8.6-11.8 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.5-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.3-7.6 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 7.1-9.2 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.33: QD2 LEU 73 + HB3 LEU 86 OK 33 83 40 98 4.0-6.0 3068/3.1=62, 3066/3.0=43, 1101/1096=42, 1785/2.9=38...(12) Violated in 18 structures by 1.00 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 73 + HG LEU 86 OK 90 100 90 100 2.8-5.7 3068/2.1=98, 1101/3075=61, 3065/3.0=55, 1102/3076=46...(14) Violated in 7 structures by 0.25 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 2.1-4.1 2.1/2997=84, 1782/1636=55, 2938/2.3=48, 2973/8316=43...(32) Violated in 12 structures by 0.16 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 73 + QD1 LEU 86 OK 89 100 98 91 1.8-3.7 3066/2.1=30, 1784/3062=27, 1101/3080=25, 3065/3.1=24...(14) Violated in 11 structures by 0.15 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 6.6-7.8 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.6 3.9=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 7.8-9.2 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.77: HH2 TRP 72 + HB3 LEU 86 OK 77 97 80 100 4.1-6.2 207/3065=59, 3074/1.8=52, ~190=48, ~3081=41...(15) HZ2 TRP 72 - HB3 LEU 86 far 6 78 8 - 5.6-7.7 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 7.4-8.9 Violated in 16 structures by 0.57 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.1-3.6 3.9=100 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.8-9.3 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.90: HH2 TRP 72 + HB2 LEU 86 OK 85 85 100 100 3.3-5.2 3072/1.8=82, ~190=52, ~3081=44, 120/6.1=37...(14) HZ2 TRP 72 + HB2 LEU 86 OK 32 93 35 99 4.6-6.7 190/3.0=79, ~3072=57, 193/3.1=45, 3081/3055=41...(12) QE PHE 47 - HB2 LEU 86 far 0 97 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.5-4.0 3077/2.1=65, 1099/2.1=62, 1096/3.0=52, 3.9/342=50...(20) HZ PHE 47 - HG LEU 86 far 0 95 0 - 6.5-9.5 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 8.3-12.3 Violated in 7 structures by 0.15 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 2.3-4.9 1105/2.1=82, 359/3075=75, 3084/342=71, 1108/3.0=71...(17) Violated in 2 structures by 0.02 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.5-2.7 1098=98, 3075/2.1=70, 3.0/827=69, 1099/2.1=65...(24) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 4.7-7.5 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 6.0-9.4 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 4 out of 6 assignments used, quality = 0.97: HZ2 TRP 72 + QD2 LEU 86 OK 71 93 78 98 2.0-6.9 190/2.1=69, 193=52, 194/2.1=33, ~3072=27...(13) HH2 TRP 72 + QD2 LEU 86 OK 69 85 83 99 1.9-5.6 205/3049=60, 3072/3.1=45, ~190=42, 2.5/193=39...(14) H ARG 103 + QD2 LEU 122 OK 46 54 95 90 3.4-4.9 3994/2.1=47, 4.0/3556=26, 1963/4008=22, ~3559=19...(11) H ILE 100 + QD2 LEU 122 OK 28 63 68 66 4.1-7.2 ~4005=38, 3.0/425=14, ~423=10, ~425=10...(9) QE PHE 47 - QD2 LEU 86 far 17 97 18 - 4.5-7.3 H GLU 67 - QD2 LEU 86 far 0 98 0 - 8.0-10.5 Violated in 1 structures by 0.01 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.40: H ARG 124 + QD2 LEU 122 OK 40 78 70 72 2.1-5.4 609/5.1=27, 4.0/4039=16, 1340=13, 3.6/934=11...(12) H LEU 73 - QD2 LEU 86 far 0 97 0 - 4.6-7.7 H ARG 108 - QD2 LEU 122 far 0 68 0 - 7.2-9.2 H ARG 78 - QD2 LEU 86 far 0 73 0 - 7.2-9.3 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.1-13.4 Violated in 19 structures by 0.86 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.6-4.1 1099=97, 3075/2.1=74, 3077/2.1=72, 1096/3.1=57...(25) HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 6.2-9.3 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 7.0-8.9 Violated in 8 structures by 0.08 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.76: HZ2 TRP 72 + QD1 LEU 86 OK 76 98 78 100 2.0-6.0 190/2.1=87, 198/3068=74, 193/2.1=50, ~3072=37...(14) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.3-8.1 H TRP 72 - QD1 LEU 86 far 0 97 0 - 7.4-9.9 Violated in 9 structures by 0.43 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.3-4.7 5.0=93, 1105/2.1=92, 3076/2.1=84, 359/3080=81...(20) Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 3.3-4.2 1108=100, 3084/1.8=84, 359/1096=69, 1105/3.1=68...(17) Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.3-4.3 1108/1.8=80, 4.6=76, 359/3.9=62, 1105/3.1=61...(16) Violated in 7 structures by 0.03 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.9-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 6.7-9.1 QE PHE 47 - HA LEU 86 far 0 95 0 - 6.9-8.3 H ILE 100 - HA ARG 103 far 0 67 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.70: H GLU 90 + HA LEU 86 OK 70 73 98 97 3.9-5.1 408=69, 412/3088=49, 4.6/1886=43, 4.6/1888=42...(8) H GLY 94 - HA LEU 86 far 0 100 0 - 8.9-10.6 Violated in 14 structures by 0.21 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.88: H LEU 89 + HA LEU 86 OK 88 97 93 98 4.4-5.3 366/3.6=53, 1131/1886=53, 404/408=51, 3.9/1888=50...(8) H GLY 127 - HA ARG 103 far 0 34 0 - 6.3-18.3 H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-7.0 Violated in 20 structures by 0.49 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.92: HE3 TRP 72 + QD2 LEU 87 OK 74 99 78 97 1.8-5.8 2.5/215=60, 325/204=55, 211/3134=43, 3094/2.1=31...(8) HZ3 TRP 72 + QD2 LEU 87 OK 70 78 90 99 1.8-5.1 2.4/204=75, 215=69, ~205=36, 216/2.1=35...(11) Violated in 3 structures by 0.12 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.92: HH2 TRP 72 + QD2 LEU 87 OK 87 100 88 100 2.0-5.9 204=100, 205/2.1=51, 2.4/215=47, 120/847=38...(15) QE PHE 47 + QD2 LEU 87 OK 39 65 65 91 2.4-4.7 ~296=30, ~8274=26, ~3099=19, 402/3092=16...(16) H GLU 67 - QD2 LEU 87 far 0 99 0 - 5.2-9.4 Violated in 7 structures by 0.02 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.3-3.4 1106=89, 1104/2.1=68, 2.9/847=63, 3100/2.1=60...(22) Violated in 2 structures by 0.03 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.83: H GLU 90 + QD2 LEU 87 OK 83 100 85 98 4.5-6.5 407/847=75, 405/3093=53, 408/6.4=37, 8205/6.6=35...(9) H ALA 63 - QD2 LEU 87 far 0 93 0 - 8.5-12.6 H HIS 51 - QD2 LEU 87 far 0 89 0 - 9.3-13.2 Violated in 19 structures by 0.44 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.6-3.9 1123/2.1=81, 3.6/847=74, 1119/3.1=68, 364/1106=68...(21) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.48: HE3 TRP 72 + QD1 LEU 87 OK 48 57 85 98 1.6-6.2 4.3/205=54, ~215=51, 2.5/216=42, 211/3133=32...(11) Violated in 4 structures by 0.25 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 4 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 85 97 88 100 3.2-5.7 205=97, 204/2.1=92, 207/3133=55, 120/4.0=55...(16) QE PHE 47 + QD1 LEU 87 OK 85 85 100 100 1.8-4.5 2.2/8274=70, ~296=53, 2.2/304=39, ~3099=35...(21) HZ2 TRP 72 + QD1 LEU 87 OK 40 76 53 100 1.7-7.0 2.5/205=77, ~204=56, 198/3133=44, 192/2.1=40...(13) H GLU 67 - QD1 LEU 87 far 3 100 3 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.5-4.1 1104=99, 1106/2.1=73, 3100/2.1=69, 1110/3.1=63...(23) H ARG 46 - QD1 LEU 87 far 0 60 0 - 5.8-9.4 Violated in 2 structures by 0.02 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.64: H LEU 84 + QD1 LEU 87 OK 64 89 73 100 3.5-5.9 3.1/3117=89, 3.0/3123=87, 1081/3115=51, ~3124=49...(15) H CYS 49 - QD1 LEU 87 far 0 100 0 - 6.3-9.5 H ARG 78 - QD1 LEU 87 far 0 100 0 - 8.0-11.9 Violated in 4 structures by 0.21 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.2-4.1 1123=97, 3093/2.1=79, 364/1104=75, 1119/3.1=73...(24) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.86: HZ PHE 47 + HG LEU 87 OK 80 92 88 100 2.0-5.5 296=91, 288/3.0=35, 292/2.1=32, 321/5.5=31...(14) H LEU 86 + HG LEU 87 OK 27 100 28 100 2.9-5.9 1097/2.1=67, 359/3100=66, 1101/3132=47, 377/3.7=44...(15) HD1 TRP 72 - HG LEU 87 far 0 87 0 - 5.7-9.4 Violated in 7 structures by 0.11 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.6-3.9 1104/2.1=77, 1106/2.1=72, 1110/3.0=65, 2.9/347=44...(19) H ARG 46 - HG LEU 87 far 0 60 0 - 7.8-11.2 Violated in 4 structures by 0.05 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 2.0-4.3 1123/2.1=92, 3093/2.1=88, 1119/3.0=84, 364/3100=80...(16) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.95: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 2.0-4.1 296/3.0=79, 321/4.2=55, 3153/5.8=48, 2.2/314=46...(13) H LEU 86 + HB3 LEU 87 OK 45 100 45 100 5.5-6.2 359/4.0=79, 1097/3.1=72, 377/3.0=64, 362/4.2=61...(13) HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 2.7-4.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 87 OK 88 96 93 100 4.3-5.5 363/1110=83, 1097/3.1=65, 377/3.0=58, 3077/3052=56...(15) HZ PHE 47 + HB2 LEU 87 OK 78 78 100 100 2.0-5.3 296/3.0=64, 3103/1.8=49, 321/4.2=44, 3153/5.8=43...(14) HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.5-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.0-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 3.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 84 + QD2 LEU 87 OK 56 100 60 94 1.9-4.5 2997/3110=36, 2.3/3114=28, 8312/8280=27, 3067/3134=25...(17) ?HB3 LEU 73 - QD2 LEU 87 far 14 95 15 - 1.7-6.5 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.4-7.9 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.2-8.4 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 73 + QD2 LEU 87 OK 94 99 95 100 1.6-3.7 3115/2.1=66, 2.1/3134=57, 3125/2.1=31, ~3133=28...(26) ?HB3 LEU 73 - QD2 LEU 87 poor 13 39 33 - 1.7-6.5 HB3 ARG 44 - QD2 LEU 87 far 6 81 8 - 2.8-6.1 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 5.2-7.9 Violated in 5 structures by 0.07 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 61 100 68 90 1.5-6.0 ~3049=34, 3066/3134=26, 3076/1106=24, 3075/1097=24...(16) HG LEU 84 + QD2 LEU 87 OK 29 92 35 90 1.9-6.2 2.5/3114=36, 2993/3110=31, 3.7/3124=27, 2.1/3109=26...(10) HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 4.2-7.8 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 4.6-7.8 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 6.9-10.1 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HB VAL 88 + QD2 LEU 87 OK 40 100 48 84 2.7-5.7 3160/3093=33, 1092/1097=32, 3122/2.1=21, 3001/3114=17...(10) HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 2 out of 11 assignments used, quality = 0.86: QB LEU 84 + QD2 LEU 87 OK 77 100 78 99 1.8-5.1 3117/2.1=62, 2.5/3124=37, 2938/3134=29, 3011/3091=26...(26) HB2 LEU 86 + QD2 LEU 87 OK 37 98 45 84 1.7-6.2 3084/1106=27, 3.9/1097=23, ~3049=21, 342/3111=17...(14) ?HB3 LEU 73 - QD2 LEU 87 poor 8 28 30 - 1.7-6.5 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.1-6.3 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 4.6-7.8 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 5.8-9.3 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.1-9.8 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.2-9.6 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 6.9-11.6 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 7.0-10.8 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 8.7-12.2 Violated in 6 structures by 0.12 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + QD1 LEU 87 OK 98 99 100 99 1.6-3.7 3110/2.1=56, 2.1/3133=41, 1918=34, ~3134=26...(22) ?HB3 LEU 73 - QD1 LEU 87 poor 10 39 25 - 1.8-7.2 HB3 ARG 44 - QD1 LEU 87 lone 4 81 35 15 2.0-7.1 206/205=7, 217/216=4, 210/209=2, 3125/2.1=1...(6) QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.1-7.5 Violated in 6 structures by 0.10 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD1 LEU 87 poor 15 100 25 58 1.8-7.2 1895/3115=28, 1894/3133=23, 1933=18, 1897/8272=3...(6) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.2-8.6 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 1 out of 11 assignments used, quality = 0.80: QB LEU 84 + QD1 LEU 87 OK 80 100 80 99 1.7-4.2 2.5/3123=51, 3114/2.1=43, 322=42, 2938/3133=27...(26) HB2 LEU 86 - QD1 LEU 87 poor 20 98 20 - 2.5-6.6 ?HB3 LEU 73 - QD1 LEU 87 poor 11 28 40 - 1.8-7.2 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.2-7.0 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 4.7-7.9 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 5.1-8.2 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 5.8-9.4 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 6.7-10.7 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.9-9.8 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.9-13.0 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 8.7-11.6 Violated in 11 structures by 0.24 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 + QD1 LEU 87 OK 33 92 40 88 2.3-6.1 3.7/3123=36, 2993/3115=32, 2.5/322=25, 2992=21...(11) HG LEU 86 + QD1 LEU 87 OK 22 100 23 97 2.9-5.7 2.1/3049=79, 3076/1104=26, 3066/3133=25, 3111/2.1=21...(17) HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 4.6-7.4 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 4.7-7.9 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 6.3-11.4 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 6.8-10.6 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 45 97 55 84 2.2-5.7 3.9/1123=36, 3001/3117=34, 4.5/1132=20, 3113/2.1=18...(10) HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 84 + QD1 LEU 87 OK 100 100 100 100 1.5-3.7 2.5/3117=65, 318=50, 3124/2.1=49, 3128/2.1=39...(17) HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.7-9.7 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.8-9.7 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 8.3-11.7 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.0-12.4 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 9.5-11.9 Violated in 3 structures by 0.04 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.5-3.6 3123/2.1=86, 3128/2.1=60, 2.5/3114=57, 2940/3110=52...(20) HA LEU 45 - QD2 LEU 87 far 0 100 0 - 5.9-9.0 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.8-10.5 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.7-11.4 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 8.8-12.1 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HG LEU 87 OK 97 99 98 100 1.9-5.1 3110/2.1=97, 3115/2.1=95, 2.1/3132=74, ~3134=63...(19) ?HB3 LEU 73 - HG LEU 87 poor 10 39 25 - 4.0-8.0 HB3 ARG 44 - HG LEU 87 lone 4 81 50 10 3.5-7.3 3115/2.1=4, 3130/3.0=3, 206/203=3 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 6.3-9.0 Violated in 1 structures by 0.03 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 + HG LEU 87 OK 27 100 28 96 3.1-5.8 8312/8278=44, ~3117=30, 2997/3125=30, 3109/2.1=28...(16) ?HB3 LEU 73 - HG LEU 87 far 2 95 3 - 4.0-8.0 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 5.2-8.6 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.6-9.9 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 87 far 15 100 15 - 4.0-8.0 HG LEU 65 - HG LEU 87 far 0 63 0 - 5.2-10.8 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.7-4.4 3123/2.1=93, 3124/2.1=82, 3131/3.0=65, ~3117=60...(18) HA LYS 80 - HG LEU 87 far 0 73 0 - 6.6-9.2 HA LEU 45 - HG LEU 87 far 0 100 0 - 7.3-11.2 HA LEU 62 - HG LEU 87 far 0 92 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 + HB2 LEU 87 far 0 97 0 - 7.5-10.2 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 8.4-12.1 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 9.2-12.4 Violated in 20 structures by 2.64 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 1.9-4.7 3110/3.1=95, 3115/3.1=92, 3125/3.0=75, 1103/1110=71...(18) ?HB3 LEU 73 - HB2 LEU 87 poor 10 39 25 - 4.3-7.7 HB3 ARG 44 - HB2 LEU 87 lone 6 92 85 8 3.6-7.2 3115/3.1=4, 3125/3.0=3 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.95: HA LEU 84 + HB2 LEU 87 OK 95 97 98 100 2.5-5.1 3123/3.1=69, 3128/3.0=59, 3124/3.1=59, 3017/4.0=51...(16) HA ARG 66 - HB2 LEU 87 far 8 65 13 - 4.5-8.2 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 7.4-9.5 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.5-10.0 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 8.5-11.8 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 9.9-12.1 Violated in 8 structures by 0.07 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.70: QD2 LEU 73 + HG LEU 87 OK 70 100 70 100 2.2-6.1 3134/2.1=94, 3133/2.1=89, 2.1/3125=71, ~3110=67...(19) Violated in 6 structures by 0.32 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 73 + QD1 LEU 87 OK 87 100 88 100 1.7-4.9 2.1/3115=84, 3134/2.1=78, 3132/2.1=51, ~3110=49...(25) Violated in 8 structures by 0.32 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 73 + QD2 LEU 87 OK 97 100 98 100 1.6-3.8 2.1/3110=73, 3133/2.1=57, 1780=40, 3132/2.1=40...(27) Violated in 6 structures by 0.14 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 2 83 3 - 4.1-6.2 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 5.4-9.2 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 6.0-11.9 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 9.6-11.9 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 3.6-5.2 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 5.1-8.4 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 8.5-10.6 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.8-10.1 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.67: QB LEU 84 + HA VAL 88 OK 67 81 88 96 4.3-5.6 3001/3.0=54, 3015/3.0=40, 3011/376=38, ~3020=32...(10) HG LEU 89 - HA VAL 88 far 0 100 0 - 5.7-7.8 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.2-8.8 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 7.8-8.8 QD LYS 80 - HA VAL 88 far 0 99 0 - 8.1-11.7 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 9.5-12.4 Violated in 20 structures by 0.60 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 5 assignments used, quality = 0.78: HB3 PRO 112 + HA VAL 88 OK 61 63 98 100 4.4-5.4 ~3794=50, 3796/3.2=47, ~3149=47, ~3777=46...(20) QB ARG 66 + HA VAL 88 OK 42 85 50 100 4.8-6.2 8199/3.2=83, 2425/676=66, 2448/3.0=52, ~3144=50...(24) QB ALA 61 - HA VAL 88 far 0 95 0 - 6.8-8.7 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.1-12.1 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.2-12.6 Violated in 2 structures by 0.01 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 100 2.7-5.2 319/3154=67, 291/88=66, 2374/3141=50, 1153/3155=48...(11) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 7.5-11.9 Violated in 5 structures by 0.04 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 3.7-4.6 2262/3.2=90, 2374/3140=58, ~2270=57, 3148/676=57...(14) QD1 LEU 73 - HA VAL 88 far 5 90 5 - 5.8-7.6 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 88 poor 20 100 20 - 2.4-5.3 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 4.8-6.9 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.91: QG ARG 66 + QG2 VAL 88 OK 91 99 93 100 3.4-4.4 2.1/2425=61, 2411=58, 3.4/8234=56, 2412/2.1=42...(17) HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 4.6-8.1 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.0-8.7 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 6.9-8.0 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 7.3-9.5 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 7.4-9.7 Violated in 18 structures by 0.50 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 3 out of 6 assignments used, quality = 0.98: QB ARG 66 + QG2 VAL 88 OK 92 95 98 100 1.8-4.0 3147/2.1=61, 2.5/8234=60, 2425=57, 2.1/3144=55...(19) HG3 PRO 112 + QG2 VAL 88 OK 62 68 95 96 1.7-4.3 1.8/3149=59, 3777/2.1=36, 3778=28, ~3789=27...(13) HG LEU 84 + QG2 VAL 88 OK 23 60 65 60 2.6-4.6 ~3001=23, 5.5/1089=16, ~3138=15, ~2998=13...(7) HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.8-6.8 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.0-7.4 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 10 assignments used, quality = 0.76: HB2 LEU 65 + QG1 VAL 88 OK 68 78 98 88 1.9-3.4 1.8/2364=46, 2365=35, 4.2/945=28, 2366/2262=19...(11) QB GLU 76 + QG1 VAL 77 OK 25 77 33 98 3.4-4.3 2.5/2779=59, 4.0/2763=31, 1731/2.1=28, 2.5/8200=28...(14) HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.3-8.4 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 5.6-8.1 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.3-8.3 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 7.0-7.7 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 7.5-10.3 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 8.1-10.6 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.4-9.4 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.5-10.9 Violated in 2 structures by 0.03 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG1 VAL 88 OK 100 100 100 100 2.5-3.5 2426=57, 2.1/8198=51, 2425/2.1=50, 941/945=36...(24) HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 4.5-6.0 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 6.4-9.0 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 6.9-10.1 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.2-8.3 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.3-11.2 Violated in 13 structures by 0.10 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 3.3-4.1 8207/2.1=84, 8209/2425=45, ~2270=41, 3747/3778=36...(15) QD1 LEU 73 + QG2 VAL 88 OK 48 99 68 71 3.6-5.0 1103/1107=27, 1124/1121=17, 3110/6.6=15, 3115/6.6=15...(8) HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.91: HG2 PRO 112 + QG2 VAL 88 OK 91 100 93 99 2.5-4.5 1.8/3778=52, 3789/2.1=50, ~3777=41, 3788=35...(12) Violated in 16 structures by 0.38 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.58: HD2 ARG 66 + QG2 VAL 88 OK 43 96 45 100 3.9-6.3 2.5/3144=76, 3.2/2425=61, ~8198=43, 184/8234=42...(14) HA CYS 69 + QG2 VAL 88 OK 27 92 30 98 4.5-5.8 2.9/8235=67, 3.0/2561=53, 3.0/2557=53, 3.5/992=41...(9) HB2 PHE 92 - QG2 VAL 88 far 7 100 8 - 4.3-5.8 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 5.4-9.3 Violated in 18 structures by 0.53 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.94: HA GLU 85 + QG2 VAL 88 OK 94 100 100 94 1.7-4.2 3032/2.1=66, 3045/1121=46, 3.0/1089=40, ~3033=28...(8) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 5.3-7.0 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.6-8.1 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 9.0-10.6 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 9.2-10.7 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.5-12.1 Violated in 14 structures by 0.22 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.33: H GLY 128 + HB2 PRO 126 OK 33 89 100 38 2.3-4.2 7.1=24, 3704/1.8=11, 2.5/586=7 H ARG 70 - HB VAL 88 far 0 96 0 - 5.9-8.8 H ALA 115 - HB VAL 88 far 0 100 0 - 8.1-10.4 Violated in 1 structures by 0.00 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.6-2.3 88=91, 2.2/3154=67, 8203/3.2=59, 294/3.2=57...(15) H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-6.8 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.0-3.1 95=96, 2.2/88=85, 316/3.2=65, 319/3140=43...(22) H GLU 67 - HA VAL 88 far 0 87 0 - 6.3-7.7 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.7-11.3 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 7.2-9.5 H TRP 72 - HA VAL 88 far 0 73 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 2.9-3.3 1160/3.2=78, 1159/3.2=78, 1150/3153=67, 413/3158=56...(11) Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.6-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.7-7.8 H ALA 116 - HA VAL 88 far 0 93 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.92: H PHE 92 + HA VAL 88 OK 92 92 100 100 2.9-3.9 1169/3.2=70, 413/3155=63, 1165/3.0=60, 2317/3141=48...(10) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 1.8-3.8 4.5=92, 3166/2.1=83, 365/3.9=58, 1138/2.1=43...(13) H LEU 68 - HB VAL 88 far 0 90 0 - 5.5-9.1 H ALA 116 - HB VAL 88 far 0 76 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.3-3.2 3.9=94, 3161/2.1=82, 2768/2.1=73, 401/4.5=41...(17) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.6-2.6 1121=92, 2768/2.1=55, 3.0/676=55, 3160/2.1=52...(23) Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.94: H ARG 66 + QG2 VAL 88 OK 94 97 98 100 2.4-5.0 944=97, 3.0/8234=80, 945/2.1=74, 941/2425=63...(17) Violated in 2 structures by 0.09 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.6-3.8 4.1=100 H LEU 68 - QG2 VAL 88 poor 18 73 25 - 4.8-6.8 H SER 79 - QG2 VAL 88 far 0 100 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.2-4.3 316=96, 2.2/8237=79, 2.2/294=70, 95/3.2=56...(26) H GLU 67 + QG2 VAL 88 OK 75 97 78 99 4.2-6.0 3.6/8234=66, 952/2425=56, 210/944=54, 953/8230=47...(11) HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 4.9-9.3 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 6.0-7.9 Violated in 3 structures by 0.03 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.72: QD PHE 47 + QG2 VAL 88 OK 72 87 83 100 3.8-6.0 2.2/316=75, 2761/2.1=59, 3.8/294=52, 96/8235=36...(13) Violated in 18 structures by 0.59 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.81: H LEU 89 + QG1 VAL 88 OK 81 81 100 100 1.5-3.1 4.1=83, 3159/2.1=59, 365/2768=48, 3813/3777=37...(18) H LEU 68 - QG1 VAL 88 far 0 90 0 - 6.0-7.0 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.2-6.8 H SER 79 - QG1 VAL 77 far 0 95 0 - 7.1-7.5 H SER 79 - QG1 VAL 88 far 0 96 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.0-3.8 4.0=82, 3161/2.1=75, 3160/2.1=63, 401/4.1=37...(23) Violated in 13 structures by 0.03 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.94: HB2 PHE 92 + HA LEU 89 OK 94 100 100 94 2.5-3.4 3185/856=47, 2.4/3192=46, 473/3.0=41, ~468=27...(8) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.7-9.8 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 7.6-11.9 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-2.6 3.1=100 QD1 LEU 87 -?HB3 LEU 73 poor 20 51 70 55 1.8-7.2 3133/1781=42, 3049/3051=14, 3095/191=9 QD1 LEU 84 -?HB3 LEU 73 poor 16 51 65 47 1.9-5.1 3067/1781=45, 8.6/3051=3 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.1-8.0 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 6.0-7.4 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 11 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.3-3.0 3.0=100 QB LEU 84 -?HB3 LEU 73 far 7 45 15 - 4.3-7.7 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.2-6.7 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 6.1-8.5 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 6.6-7.8 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 7.8-12.1 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 far 10 96 10 - 4.6-5.8 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.5-6.8 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.5-8.9 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 6.9-9.1 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.5-9.9 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.9-8.1 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.9-9.8 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-2.7 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.5-8.3 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.7-9.1 QB GLN 107 - HG LEU 89 far 0 81 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HA LEU 89 OK 98 100 100 99 3.1-4.3 1133/3.0=56, 147/3192=51, 2262/5.8=44, 3238/3168=41...(10) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.3-7.8 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.2-10.1 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.2-3.1 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 5.5-6.9 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 6.0-9.4 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.0-9.3 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 9.3-14.8 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 12 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.4 3.1=96, 2.9/749=38, 3183/2.1=27, 4.0/688=25...(15) HG3 PRO 109 - QD1 LEU 89 poor 9 96 23 44 3.6-5.7 5.0/1258=16, 1262/3194=10, 6.4/3713=10, 6.4/3715=10 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 4.7-7.6 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 5.8-7.2 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.4-9.5 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.4-9.7 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 7.2-10.2 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 7.8-12.0 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 8.1-14.0 QB LEU 84 - QD1 LEU 45 far 0 45 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-2.5 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 13 85 15 - 4.1-6.1 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 4.9-10.7 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 5.2-7.4 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 6.7-8.5 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.9-9.5 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 8.1-11.4 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 poor 6 81 25 30 2.9-5.9 2.1/3270=16, 3266=10, 3278/4.3=4, 3253/1682=2 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.1-3.2 3.1=100 HG3 GLU 114 - QD2 LEU 89 poor 15 99 23 67 4.3-5.9 3863/3199=29, 3865/1287=27, 3864/1279=21, 6.2/1680=14 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 4.8-7.1 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.1-7.6 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.0-11.4 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.3-9.3 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.4-11.0 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 11 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 80 81 100 99 2.3-3.2 3.1=79, 2.9/764=45, 1.8/1942=41, ~1939=31...(13) HG3 PRO 109 + QD2 LEU 89 OK 24 96 68 37 2.7-4.3 1682/1680=21, 3698/1287=10, 1262/3199=8, 3179/2.1=3 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 5.8-7.3 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 6.7-7.8 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.1-9.1 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.1-9.2 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 7.6-8.8 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 7.7-11.5 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.9-2.6 3.1=86, 3.0/856=48, 1131/3198=29, 1146/4.8=19...(8) HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 5.7-7.2 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 7.0-7.7 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 7.2-8.4 Violated in 1 structures by 0.01 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.93: HB2 PHE 92 + QD2 LEU 89 OK 93 100 95 98 3.3-4.5 2.4/3200=70, 3168/856=65, 3234=41, 473/3198=40...(7) HB2 CYS 49 - QD2 LEU 45 poor 14 83 45 39 4.1-6.1 2002/6.3=20, 7.3/1954=18, 6.5/1943=4, 6.1/1944=2 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 7.1-11.3 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.5-9.8 HE2 LYS 80 - QD2 LEU 89 far 0 87 0 - 10.0-13.8 Violated in 5 structures by 0.03 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 4.1-5.0 1145=83, 3.6/363=80, 1144/3.0=78, 1146/3.0=73...(10) H GLY 94 - HG LEU 89 far 15 98 15 - 5.7-8.4 H ALA 117 - HG LEU 89 far 0 99 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.5-4.6 3198/2.1=96, 5.2=94, 3196/2.1=94, 1131/3.0=92...(14) H ALA 116 - HG LEU 89 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-2.4 3.9=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.6-2.9 3.9=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.94: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.9-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 74 75 100 99 3.6-4.4 385=95, 356/3.6=35, 360/381=28, 355/6.7=17...(10) H GLU 85 - HA LEU 89 far 0 96 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.9-7.6 H LEU 89 - HA GLN 82 far 0 83 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.98: QD PHE 92 + HA LEU 89 OK 98 98 100 100 2.3-3.7 2.4/3168=90, 147/3177=62, 3200/856=57, 468/3.0=53...(10) HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.4-7.9 H LEU 96 - HA LEU 89 far 0 68 0 - 7.9-8.8 HE22 GLN 107 - HA LEU 89 far 0 98 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.95: HA SER 111 + QD1 LEU 89 OK 95 96 100 99 1.9-4.1 3737=88, 3.0/3194=55, ~3199=32, 3.8/3753=29...(8) Violated in 1 structures by 0.01 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 3.2-4.7 1264=81, 3.0/3193=67, 3199/2.1=66, 537/1258=49...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.9-9.7 Violated in 1 structures by 0.02 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.9-4.2 4.4=100 H LEU 93 - QD1 LEU 89 far 11 60 18 - 2.9-6.5 H LEU 62 - QD1 LEU 89 far 0 92 0 - 8.6-11.5 H ALA 102 - QD1 LEU 89 far 0 76 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.3-4.3 3198/2.1=78, 3.0/859=71, 1131/3.1=70, 4.7=70...(14) H ALA 116 - QD1 LEU 89 far 0 100 0 - 5.2-7.9 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.1-12.8 H GLN 101 - QD1 LEU 89 far 0 96 0 - 9.5-12.8 H GLN 59 - QD1 LEU 89 far 0 85 0 - 9.9-12.9 Violated in 9 structures by 0.01 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.3-4.2 690=82, 3.0/764=73, 686/2.1=72, 688/2.1=71...(16) H LEU 93 + QD2 LEU 89 OK 56 83 93 73 3.3-4.9 4.6/3200=36, 1175/3.1=33, 444/3185=32, 1863/8.6=9 H LEU 62 - QD2 LEU 89 far 0 99 0 - 8.2-9.2 Violated in 2 structures by 0.01 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.4-3.9 3.0/856=77, 1131/3184=66, 3196/2.1=66, 4.7=59...(17) H ALA 116 - QD2 LEU 89 far 0 100 0 - 5.0-5.8 H GLN 59 - QD2 LEU 89 far 0 85 0 - 9.0-10.6 H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD2 LEU 89 OK 100 100 100 100 2.5-3.4 1264/2.1=91, 566/1287=49, ~3737=49, ~3193=48...(12) H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 89 OK 95 97 100 98 2.4-3.6 2.4/3185=57, 1687/1680=46, 468/3198=39, 3192/856=33...(11) HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 5.7-10.6 H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.1-8.7 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLN 82 - QG GLU 90 far 0 68 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.84: HA LEU 87 + QB GLU 90 OK 84 100 100 84 2.3-3.5 407/1143=78, 838/5.2=20, 346/8.2=9 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.75: QE PHE 47 + QB GLU 90 OK 75 81 98 96 3.8-5.7 402/1143=64, 98/4.0=49, 425/1164=32, 314/5.2=23...(8) HH2 TRP 72 - QB GLU 90 far 5 99 5 - 5.5-8.0 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 7.2-9.5 Violated in 7 structures by 0.11 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.97: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.3 3.3=100 H GLY 94 + QB GLU 90 OK 39 90 65 67 4.6-5.4 430/1164=30, 3208/2.5=27, 435/5.4=19, 437/8.5=10...(6) Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.7-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.94: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.9-2.9 2.9=100 H GLY 94 + HA GLU 90 OK 53 97 98 55 3.1-4.4 435/5.4=18, 3206/2.5=16, 1176/3277=16, 430/6.9=16...(6) Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 7.9-10.2 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 8.5-10.8 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 2 100 3 - 4.2-7.2 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.2-6.6 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.9-4.7 2.1/8296=97, 3215/1.8=73, ~3216=67, 3219/3.9=60...(15) QD1 LEU 87 - HG2 GLN 91 poor 12 85 40 35 3.7-7.3 3218/2.5=22, 1154/5.2=8, 3215/1.8=8 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.2-9.3 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 8.0-9.3 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.9-3.6 8296=100, 3216/1.8=79, 2.1/3213=54, 3217/2.5=54...(17) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.9-5.5 2.1/3216=87, ~8296=73, 3213/1.8=68, ~3214=62...(15) QD1 LEU 87 - HG3 GLN 91 poor 11 95 25 48 4.3-7.5 3218/2.5=20, 8274/295=20, 1154/1155=10, 3213/1.8=8 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 6.9-10.4 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 7.4-9.5 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.9-10.8 Violated in 7 structures by 0.12 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HG3 GLN 91 OK 99 100 100 100 1.9-4.4 8296/1.8=89, 2.1/3215=54, 3217/2.5=50, 1153/1155=38...(14) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 6.5-12.5 Violated in 4 structures by 0.02 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.8-4.4 8296/2.5=95, 3216/2.5=85, 1153/3.3=68, 1171/4.0=62...(18) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 6.3-10.0 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.9-3.3 3219/2.5=76, 2.1/3217=73, 1170/4.0=70, 3215/2.5=65...(17) QD1 LEU 87 + QB GLN 91 OK 43 85 88 58 2.6-5.6 4.0/838=23, 318/314=16, 8274/288=14, 1154/3.3=12...(6) QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.9-6.8 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 7.2-9.1 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 65 + HA GLN 91 OK 97 100 98 100 3.7-5.3 1170/3.6=70, 1154/3.0=58, 3230/5.4=47, 3215/3.9=46...(15) QD1 LEU 87 - HA GLN 91 far 6 85 8 - 5.0-8.1 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 6.8-7.8 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 8.3-10.5 Violated in 8 structures by 0.19 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.65: HA2 GLY 94 + HA GLN 91 OK 65 100 93 71 3.5-5.4 2.9/435=39, 3.4/1860=38, 5.9/1863=22 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.6-7.0 HA LEU 62 - HA GLN 91 far 0 65 0 - 7.4-8.9 HA LEU 45 - HA GLN 91 far 0 98 0 - 8.4-10.6 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.9-10.8 Violated in 12 structures by 0.15 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 1 out of 8 assignments used, quality = 0.25: HA LEU 62 + HG2 GLN 91 OK 25 100 28 92 5.2-8.0 2369/8296=73, 2368/3213=59, 1852/7.8=30 HA3 GLY 94 - HG2 GLN 91 far 2 99 3 - 6.1-9.2 HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 6.6-7.7 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 7.0-8.3 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 7.3-9.0 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 7.8-9.4 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.7-10.0 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 9.9-11.3 Violated in 18 structures by 1.28 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 3.4-4.3 8281/3230=75, 2308/3.7=74, 2317/3.0=72, 3238/3.0=69...(14) Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 3.2-4.1 2.1/3230=92, 1171/3.0=61, 281/3240=58, 2402/3.7=56...(23) Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.9-2.4 8288=83, 1170/3.0=49, 2.1/3229=45, 8285/3.0=42...(22) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.7-6.8 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 6.1-9.8 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 6.3-6.8 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 6.7-7.2 QG2 ILE 100 + HA PHE 92 far 0 60 0 - 9.3-9.9 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 9.4-10.9 QD2 LEU 122 + HA PHE 92 far 0 100 0 - 9.6-13.3 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 9.7-11.7 Violated in 20 structures by 1.79 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.0-3.5 1716=62, 1712/3230=54, 2.9/3241=49, 1722/3240=48...(22) QG ARG 48 - HA PHE 92 far 0 92 0 - 7.7-9.9 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.9-10.0 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.8-2.4 2395/2.4=80, 8286/1.8=78, 3230/3.0=73, 8285=70...(21) QD1 LEU 87 - HB3 PHE 47 poor 18 47 38 - 2.9-6.8 QD2 LEU 89 - HB3 PHE 92 poor 17 76 23 - 4.3-5.8 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 5.8-9.6 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.5-8.0 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.1-9.3 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 2.2-3.6 8286=97, 2395/2.4=82, 8285/1.8=80, 3230/3.0=75...(19) QD2 LEU 89 + HB2 PHE 92 OK 85 90 95 99 3.3-4.5 3185=78, 3200/2.4=63, 856/3168=60, 3198/473=36...(7) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 5.7-8.9 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 9 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 3.9-5.5 3232/3.0=73, 8283/3233=71, ~3241=46, 1728/4.0=44...(18) QB ALA 43 + HB3 PHE 47 OK 45 47 100 96 4.1-5.6 2504/2508=75, 4.8/1809=45, 1627/6.1=41, 1653/662=33...(6) QG ARG 66 - HB3 PHE 92 far 2 100 3 - 6.2-8.3 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.4-9.4 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.7-9.7 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.5-11.5 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.7-9.5 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 65 + HB3 PHE 92 OK 99 99 100 100 3.7-4.5 3.1/3233=78, ~8286=56, ~2395=52, ~2402=48...(15) QB ARG 46 + HB3 PHE 47 OK 54 54 100 100 3.3-5.1 677/675=79, 2505/2508=70, 3.4/662=68, 6.1=54...(10) HB2 LEU 93 + HB3 PHE 92 OK 36 97 38 99 5.6-7.3 ~3296=42, 4.0/3246=41, 3271/6.7=40, ~3284=35...(17) HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 6.9-8.7 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.7-9.7 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.1-10.1 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.8-2.3 2308/2.4=89, 3238/1.8=81, 2261/3233=66, 3228/3.0=65...(19) HB3 ARG 44 + HB3 PHE 47 OK 38 48 90 87 4.0-5.8 3.0/1809=53, ~1810=51, 7.5/662=26, 5.8/3235=14...(6) QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 6.0-8.3 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.4-9.8 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 2.1-3.2 2308/2.4=88, 8212/1.8=71, 3228/3.0=64, 8281/8286=61...(18) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.2-3.2 3.7=100 H LEU 96 - HA PHE 92 poor 20 87 30 77 4.1-5.0 3.6/3232=44, 445/3241=35, 1864/5.3=11, 440/3.6=9...(8) HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.1-6.7 H PHE 50 - HA PHE 92 far 0 78 0 - 7.3-8.1 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 50 + HA PHE 92 OK 98 99 100 99 4.0-5.1 284/3230=69, 2.2/84=67, 1722/3232=60, 281/3229=58 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 7.5-9.5 Violated in 10 structures by 0.18 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.2-3.8 2.9/3232=77, 439/3.6=64, 426/3.0=60, 449=52...(16) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.1-8.6 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 9.4-11.3 H GLY 57 - HA PHE 92 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 2 90 3 - 5.3-6.5 H GLN 64 - HA PHE 92 far 0 99 0 - 7.7-8.8 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.7 2.4=100 H LEU 96 - HB3 PHE 92 far 0 98 0 - 5.8-6.9 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.87: H ALA 95 + HB3 PHE 92 OK 66 68 98 99 5.3-5.9 3241/3.0=55, 439/4.7=52, ~1716=48, ~3232=45...(16) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.3 4.1=100 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.6-10.3 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 8.9-11.0 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.7-4.0 444/1.8=93, 4.7=91, 419/4.0=62, 440/2.4=62...(21) H LEU 62 + HB3 PHE 92 OK 53 71 80 94 4.4-5.8 186/2.4=49, ~1852=36, 887/3233=34, 187/4.4=33...(8) H GLN 64 - HB3 PHE 92 far 0 90 0 - 6.8-7.9 H GLN 64 - HB3 PHE 47 far 0 54 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.6-3.1 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.4 2.4=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 5.9-6.7 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 9.5-10.8 HE22 GLN 107 - HB2 PHE 92 far 0 68 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.3-2.8 444=95, 419/429=62, 440/2.4=60, 422/437=54...(19) H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.0-7.3 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.1-2.4 4.0=99, 129/2.4=58, 419/444=49, 413/1158=46...(13) Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.4-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 11 71 15 - 2.7-6.7 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.97: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-3.1 3.1=100 QB ALA 115 + QD1 LEU 93 OK 58 78 95 77 2.5-4.3 2.9/3299=27, 3253/2.1=23, 1682/3270=23, 1687/3296=20...(11) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 6.0-10.1 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.96: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.4-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 46 78 75 78 2.0-5.2 1679/3318=23, 3252/2.1=22, 1682/3266=21, 1688/3290=20...(9) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.9-9.9 Violated in 3 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-3.1 3.1=100 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 4.8-8.4 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.1-8.3 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 5.4-10.1 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 4.9-8.3 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 5.5-7.9 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 6.4-8.7 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 7.3-10.6 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 9.0-10.7 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.1-14.0 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 4.9-8.3 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 6.2-10.0 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 6.6-10.9 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.1-4.0 3318/3.1=93, 3332/2.9=91, 3265/3.0=72, 768/4.0=55...(15) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.9-4.2 2.1/3332=98, 2.1/3330=84, 3311/3274=54, ~768=47...(13) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.6-2.3 3332=100, 3318/881=63, 2.1/3330=54, 2.1/3260=44...(17) Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 6.7-12.2 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.3-11.7 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.3-12.9 HG LEU 62 - QG PRO 75 far 0 68 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 far 2 87 3 - 3.6-6.8 HG LEU 73 - QG PRO 75 far 0 96 0 - 5.3-8.7 QD1 LEU 89 - QG PRO 75 far 0 82 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + QG PRO 75 far 0 63 0 - 8.1-10.1 Violated in 20 structures by 3.47 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.4-4.4 3318/2.1=99, 3332/389=72, 3258/3.0=59, 768/3285=51...(11) Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.35: HG3 PRO 109 + QD2 LEU 93 OK 35 100 45 78 3.0-6.1 3270/2.1=53, ~3275=36, 1682/3253=15, ~3670=13 HG LEU 89 - QD2 LEU 93 poor 8 83 30 32 2.9-5.9 3270/2.1=22, 4.3/3278=6, 3181=4, 1682/3253=3 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 5.8-10.0 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.1-12.1 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 7.9-12.3 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 8.2-10.9 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.2-11.1 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 8.3-11.3 Violated in 18 structures by 1.32 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 GLN 101 - QD2 LEU 93 poor 19 83 23 - 3.6-7.2 HB3 PRO 112 - QD2 LEU 93 far 8 78 10 - 3.5-7.4 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 5.1-9.4 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.4-10.8 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.0-10.2 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.3-10.9 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.1-11.4 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 9.2-14.1 HB3 GLU 125 - QD2 LEU 93 far 0 100 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 4.5-7.4 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.4-10.1 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.5-10.9 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.1-10.2 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 8.8-11.3 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 9.1-14.0 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.81: HG2 GLN 101 + QD2 LEU 93 OK 59 100 75 79 2.0-6.2 3503/3318=41, 1174/1180=24, 1183/3289=17, 3.5/3291=17...(7) QG GLN 105 + QD2 LEU 93 OK 53 68 78 99 1.9-5.6 3273/2.1=62, 3.3/3278=49, 2.3/1342=46, 2.3/1231=46...(11) HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.7-9.5 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.9-10.1 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 8.0-10.7 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 9.2-12.7 Violated in 9 structures by 0.20 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.70: HG3 PRO 109 + QD1 LEU 93 OK 60 100 73 83 3.1-5.1 2.3/3275=50, 3266/2.1=49, 3681=21, 1682/3252=14 HG LEU 89 + QD1 LEU 93 OK 25 83 100 30 1.8-3.7 5.4/1148=19, 3266/2.1=11, 1682/3252=3 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.8-10.0 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 7.6-10.3 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 7.9-10.3 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.9-11.1 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.5-10.5 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 9.3-12.6 Violated in 2 structures by 0.01 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 2.1-3.2 3.1=92, 4.0/766=28, 1176/1179=24, ~3253=23...(11) HB VAL 104 - QD1 LEU 93 far 2 78 3 - 3.9-6.1 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.4-7.9 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.7-7.9 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.6-10.3 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.7-10.6 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.9-10.0 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.7-11.1 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 9.3-13.0 Violated in 3 structures by 0.01 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.7-7.1 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.2-9.4 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.1-10.2 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 9.5-12.8 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.65: QG GLN 105 + QD1 LEU 93 OK 65 68 98 98 2.0-4.2 2.3/1224=48, 2.3/1230=42, 3.3/3279=41, ~1342=31...(10) HG2 GLN 101 - QD1 LEU 93 poor 14 100 23 61 4.5-8.1 3269/2.1=35, 1174/3298=20, 1221/1224=11, 1228/1230=10 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.7-8.7 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 6.8-9.6 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 8.4-10.7 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 9.9-11.7 Violated in 6 structures by 0.16 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 95 + HA LEU 93 OK 97 100 98 100 4.8-5.2 1725/3.6=59, 1716/5.3=41, 3311/3260=39, 5.7/3332=38...(18) QG ARG 48 - HA LEU 93 far 0 100 0 - 9.1-12.4 Violated in 20 structures by 0.70 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.57: HD3 PRO 109 + QD1 LEU 93 OK 57 87 80 82 4.0-6.2 2.3/3270=58, ~3266=38, 3670=22, 3671/3252=5...(6) Violated in 19 structures by 0.58 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 109 + QD2 LEU 93 poor 14 71 20 - 4.1-6.9 Violated in 20 structures by 1.66 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 2 out of 4 assignments used, quality = 0.67: HA GLU 90 + HB2 LEU 93 OK 51 89 100 58 3.9-5.2 ~1148=43, 3208/1176=23, 8.4/144=4 HA PHE 92 + HB2 LEU 93 OK 31 63 53 95 5.5-6.6 6.1=58, 6.4/3271=44, 6.8/3280=35, 5.6/158=25...(9) HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 9.2-12.2 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.61: HA GLN 105 + QD2 LEU 93 OK 61 93 70 94 3.2-6.1 3279/2.1=46, 3.0/3295=40, ~3301=24, ~3273=23...(9) HA PRO 112 - QD2 LEU 93 poor 19 83 23 - 3.0-6.4 HA ALA 115 - QD2 LEU 93 poor 15 76 20 - 4.2-8.1 HA LEU 89 - QD2 LEU 93 poor 11 73 35 44 2.4-6.1 1386/6.7=17, 2935/7.5=12, 3192/6.8=11, 4.3/3266=8 HA GLN 91 - QD2 LEU 93 far 10 97 10 - 4.0-7.4 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.6-9.0 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 7.1-11.1 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.6-13.0 Violated in 17 structures by 0.87 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 2 out of 8 assignments used, quality = 0.90: HA GLN 105 + QD1 LEU 93 OK 86 100 93 93 3.3-4.5 3278/2.1=52, 3.3/3273=43, 3.0/3301=37, ~3295=26...(7) HA PRO 112 + QD1 LEU 93 OK 26 99 43 62 3.3-5.8 3804/3299=29, 108/3296=18, 3742/3252=12, 111/8.3=10...(8) HA PHE 92 - QD1 LEU 93 far 2 83 3 - 4.6-7.1 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.9-7.6 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 6.6-7.6 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.6-8.7 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 9.3-11.9 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 9.7-12.1 Violated in 4 structures by 0.02 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.9-3.9 1176=89, 1178/1.8=88, 1179/3.1=65, 422/4.0=64...(20) H GLU 90 - HB2 LEU 93 poor 17 68 25 - 5.1-7.3 H ALA 117 - HB2 LEU 93 far 0 95 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.6 4.0=100 H LEU 62 - HB2 LEU 93 far 0 93 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 765=98, 3285/3.0=60, 766/3.1=59, 3294/3.1=51...(18) H LEU 62 - HB3 LEU 93 far 0 78 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.5-4.2 1178=97, 1176/1.8=91, 422/765=66, 1179/3.1=62...(18) H ALA 117 - HB3 LEU 93 far 0 81 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.87: QD PHE 92 + HG LEU 93 OK 83 83 100 100 2.0-5.4 3296/2.1=66, ~164=65, 4.6/3285=56, ~3290=52...(15) H LEU 96 + HG LEU 93 OK 26 100 28 95 4.9-7.2 1188/3265=55, ~3288=43, 3289/2.1=38, 1864/389=29...(9) Violated in 8 structures by 0.07 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 1.7-4.5 766/2.1=70, 3294/2.1=59, 765/3.0=57, 2.9/389=55...(16) H LEU 62 - HG LEU 93 far 0 78 0 - 9.4-12.8 Violated in 20 structures by 0.40 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.87: H GLY 94 + HG LEU 93 OK 73 73 100 100 3.2-5.2 3.6/389=70, 1179/2.1=67, 1180/2.1=66, 1176/3.0=65...(17) H VAL 77 + QG PRO 75 OK 50 90 58 97 5.1-5.8 304/2.2=59, 294/4.8=56, 1017/5.9=38, 7.1=28...(8) Violated in 10 structures by 0.03 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 85 + QD1 LEU 93 far 0 60 0 - 5.7-8.3 HA ALA 102 + QD1 LEU 93 far 0 57 0 - 6.3-8.1 HA GLU 114 + QD1 LEU 93 far 0 92 0 - 7.8-10.1 HA TYR 52 + QD1 LEU 93 far 0 100 0 - 9.1-11.2 HD2 PRO 58 + QD1 LEU 93 far 0 97 0 - 9.1-12.1 Violated in 20 structures by 1.94 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.29: HA LEU 96 + QD2 LEU 93 OK 29 83 40 88 5.0-6.8 3.7/3318=77, 3.0/3289=33, 6.3/3291=14, ~3284=10 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 6.6-10.0 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 7.4-10.9 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 8.0-11.9 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 8.1-9.4 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 8.8-13.4 Violated in 20 structures by 1.43 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 1.8-4.4 2.2/3290=58, 148/3318=56, 3296/2.1=49, 3284/2.1=40...(16) H LEU 96 + QD2 LEU 93 OK 79 100 83 96 3.8-5.1 1188/3318=60, 3.0/3288=49, 1864/881=25, 432/1180=22...(13) HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 2.1-4.4 165/3318=72, 164=60, 112/3.9=57, 2.2/3289=45...(13) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.7-9.8 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 9.8-12.2 Violated in 3 structures by 0.04 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.94: H ALA 95 + QD2 LEU 93 OK 78 78 100 100 3.9-5.3 431/1180=69, 439/3294=66, 1113/3318=50, 6.6/881=45...(18) HE21 GLN 101 + QD2 LEU 93 OK 71 92 83 94 3.9-6.8 1201/3318=68, 455/6.2=45, 3.5/3269=43, 1865/881=25 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 8.3-12.4 H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 1.8-4.6 1180=99, 1179/2.1=86, 1176/3.1=81, 3.6/881=81...(21) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.5-10.2 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.2-12.5 H ALA 61 - QD2 LEU 93 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.73: H VAL 104 + QD2 LEU 93 OK 65 99 73 91 4.5-8.1 725/3318=64, 494/3295=57, 6.5/3278=29, 7.3/3269=12 H ALA 115 + QD2 LEU 93 OK 22 97 25 93 4.4-8.0 3299/2.1=66, 3698/3266=40, 2.9/3253=30, ~3252=22...(8) H GLY 121 - QD2 LEU 93 far 0 99 0 - 8.9-12.6 Violated in 6 structures by 0.41 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.0-4.2 766/2.1=81, 2718/2.1=78, 2.9/881=74, 765/3.1=65...(20) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.2-10.0 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 9.2-12.2 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.8-12.8 Violated in 8 structures by 0.03 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.76: H GLN 105 + QD2 LEU 93 OK 76 98 78 99 3.5-6.8 3.0/3278=71, 1220/3318=65, 3301/2.1=56, 494/3293=45...(8) H GLU 60 - QD2 LEU 93 far 0 97 0 - 9.3-12.4 Violated in 9 structures by 0.60 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 1.8-4.6 ~164=71, 4.6/766=61, 3284/2.1=60, ~3290=58...(17) H LEU 96 - QD1 LEU 93 far 10 100 10 - 5.2-6.7 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 2.0-5.2 1224=88, 1342/2.1=86, 1.7/1230=81, 2.3/3273=80...(9) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.1-11.0 Violated in 1 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.0-4.7 1179=88, 1180/2.1=82, 1176/3271=80, 1178/3.1=73...(19) H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.2-9.5 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.3-12.4 H ALA 61 - QD1 LEU 93 far 0 99 0 - 9.8-12.8 Violated in 1 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.35: H ALA 115 + QD1 LEU 93 OK 35 100 40 88 5.0-7.2 2.9/3252=36, 3698/3270=32, ~3253=22, 3293/2.1=21...(11) H VAL 104 - QD1 LEU 93 far 5 90 5 - 5.3-7.0 H GLY 121 - QD1 LEU 93 far 0 90 0 - 9.4-11.9 Violated in 18 structures by 1.12 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-4.2 766=96, 2718/2.1=82, 3294/2.1=75, 765/3.1=68...(21) H LEU 62 - QD1 LEU 93 far 0 93 0 - 8.2-10.9 Violated in 5 structures by 0.01 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.65: H GLN 105 + QD1 LEU 93 OK 65 71 93 99 4.4-5.8 3.0/3279=68, 3295/2.1=66, 4.4/3273=56, ~3278=51...(7) Violated in 9 structures by 0.26 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.88: HE22 GLN 101 + HA2 GLY 94 OK 88 99 90 99 3.4-5.6 ~455=72, 456/1.8=72, 433/2.9=53, ~3307=32...(9) HE22 GLN 105 - HA2 GLY 94 far 4 71 5 - 4.7-7.8 Violated in 17 structures by 0.58 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.9-3.5 3.4=100 HE21 GLN 101 - HA2 GLY 94 far 5 99 5 - 3.3-6.2 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 4.8-5.3 422/2.9=92, 439/3.4=70, 5.9=58, 765/5.9=46...(18) HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 8.8-11.8 Violated in 17 structures by 0.08 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.94: HE22 GLN 101 + HA3 GLY 94 OK 94 99 95 100 1.8-5.9 1.7/455=88, 456=69, 433/2.9=55, 1206/3340=36...(8) HE22 GLN 105 - HA3 GLY 94 poor 12 71 33 53 4.0-7.5 521/5.3=23, 1230/6.2=22, 1231/6.2=21 Violated in 1 structures by 0.06 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.99: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.9-3.5 3.4=100 HE21 GLN 101 + HA3 GLY 94 OK 84 99 85 99 2.7-6.2 455=90, 1.7/456=53, ~3302=41, ~433=31...(13) Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 4.8-5.4 422/2.9=91, 439/3.4=69, 5.9=56, 765/5.9=45...(16) HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 8.6-11.7 Violated in 20 structures by 0.39 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 3 out of 4 assignments used, quality = 0.93: HG LEU 96 + QB ALA 95 OK 82 99 85 97 3.1-6.2 2.1/3311=54, 1185/3.6=52, 3330/3274=34, 793/1727=30...(12) QB ALA 61 + QB ALA 95 OK 51 65 95 82 3.5-4.7 1667/1723=30, 1665/246=27, 1598/1712=26, 1597/8295=22...(7) HG2 GLN 91 + QB ALA 95 OK 25 63 43 93 3.6-5.0 3.5/1720=45, 3.5/1719=44, 8296/8295=25, 5.4/1728=21...(12) QB ARG 66 - QB ALA 95 far 0 100 0 - 8.2-9.8 Violated in 1 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + QB ALA 95 OK 90 100 90 100 3.8-5.5 252/246=66, 1189/3.6=59, 1112/1111=55, 1749/1713=54...(24) Violated in 10 structures by 0.19 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.8-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 3 out of 6 assignments used, quality = 0.99: HG3 GLN 101 + HB3 LEU 96 OK 90 100 90 100 2.0-6.0 ~4096=69, 4092/3.1=65, 4090/1.8=63, ~3337=57...(32) HB2 GLN 101 + HB3 LEU 96 OK 78 98 80 100 2.3-6.8 3506/3317=64, 3.0/3335=54, ~4096=52, ~3509=51...(35) HB3 PRO 97 + HB3 LEU 96 OK 50 95 53 100 5.3-7.1 ~3408=46, ~1748=39, ~1751=37, ~3411=36...(24) HB3 PRO 58 - HB3 LEU 96 far 2 65 3 - 4.8-8.7 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 7.3-9.6 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 9.3-15.7 Violated in 3 structures by 0.09 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.97: HB3 LEU 96 + QD1 LEU 96 OK 97 100 100 97 2.0-2.9 3.1=78, 1743/2.1=29, 3.8/1188=25, ~931=17...(19) QD1 LEU 93 - QD1 LEU 96 far 13 85 15 - 2.1-4.4 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 3.9-6.7 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.9-5.0 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 4.6-5.0 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.2-7.3 Violated in 1 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.86: QD2 LEU 93 + QD1 LEU 96 OK 86 100 90 96 1.7-4.3 881/3332=39, 2.1/3265=29, 164/165=24, 3288/3.7=24...(17) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 4.4-7.4 Violated in 3 structures by 0.20 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.7-2.1 3951=99, 3949/2.1=67, 2.1/1754=58, 3952/2.1=47...(16) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 3.2-4.3 1679=79, 1687/148=54, 1688/165=54, 178/182=33...(11) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 2.3-4.7 3.1/3318=76, 2.9/3332=74, 1.8/3258=55, 3.0/3265=52...(13) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 5.2-8.4 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 62 63 100 99 2.7-3.9 2.9/3463=40, ~3472=39, 1.8/3470=32, 3468=28...(24) HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.9-7.9 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.2-7.8 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 8.9-10.1 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.2-7.8 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.3-6.7 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.5-8.0 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.2-12.5 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.9-3.8 4092=54, 4089/3331=47, 1.8/3503=46, 3.0/3506=42...(32) HB2 GLN 101 + QD1 LEU 96 OK 86 98 88 100 3.5-4.8 3.0/3331=57, 3506=51, 1.8/3513=48, 3.0/4092=41...(36) HB3 PRO 58 - QD1 LEU 96 far 5 65 8 - 4.3-5.8 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.5-7.0 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.5-7.9 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 5 assignments used, quality = 0.97: HG2 GLN 101 + QD1 LEU 96 OK 94 99 95 100 2.1-4.5 3503=69, 4096/3.1=65, 1.8/4092=65, 3596/3591=63...(31) HB2 PRO 58 + QD1 LEU 96 OK 52 71 78 96 4.1-5.7 156/165=41, 168/182=40, 2131/1754=37, 2133/3951=35...(9) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 6.2-6.6 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.9-10.1 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.8-12.2 Violated in 2 structures by 0.01 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.5-4.1 4.8=97, 3327/2.1=91, ~1751=71, 4.8/3317=67...(23) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.9-7.8 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.8-11.6 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.1-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 1.6-3.2 2.1/3472=78, 3.2/3465=64, 2.9/3464=46, 1.8/3471=36...(22) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 5.4-8.1 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.9-9.4 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.0-11.0 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.8-3.3 3414=89, 1.8/1751=82, 2728/3472=63, 2.3/1748=59...(24) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.2-8.5 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.6-12.0 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.99: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.3-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 83 83 100 100 2.1-5.2 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3465=45...(15) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 6.5-11.4 QB ALA 63 - HG LEU 96 far 0 99 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 QD1 LEU 93 - HG LEU 96 far 7 97 8 - 4.1-6.1 QG2 ILE 100 - HG LEU 96 far 4 73 5 - 4.1-6.5 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.6-10.0 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.6-7.9 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.0-4.6 3332/2.1=88, 3260/2.1=60, ~768=36, ~3258=33...(12) HA3 GLY 94 - HG LEU 96 far 8 65 13 - 4.2-7.7 HA2 GLY 94 - HG LEU 96 far 0 100 0 - 5.2-8.0 HA LEU 62 - HG LEU 96 far 0 83 0 - 6.7-10.4 Violated in 1 structures by 0.02 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.9-3.0 3500=90, 3509/3.1=50, 2.9/1140=44, 3.0/3506=40...(35) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.6-2.3 3261=76, 881/3318=53, 3330/2.1=44, 3260/2.1=35...(17) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.2-6.5 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 3 assignments used, quality = 0.98: HG2 GLN 101 + HB3 LEU 96 OK 97 99 98 100 1.8-5.5 4096/1.8=98, 1183/3.8=65, 3503/3.1=63, 3505/3.1=63...(27) QG GLU 99 + HB3 LEU 96 OK 23 57 73 55 5.5-7.9 8.0/3335=24, 2230/3467=17, 8.4/3316=8, 7.7/3316=6...(8) HB2 PRO 58 - HB3 LEU 96 far 12 71 18 - 4.7-8.1 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.7-3.9 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.2-10.6 QD ARG 124 - HB3 LEU 96 far 0 96 0 - 9.7-15.3 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.6-5.4 3509/1.8=97, 3331/3317=89, 3502/3.1=64, 462/3.8=63...(32) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.9-12.5 Violated in 4 structures by 0.04 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.0-4.8 4.8=100 HA3 GLY 94 - HB3 LEU 96 far 12 100 13 - 4.7-6.7 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.0-8.7 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.3-11.5 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.8-4.4 4096=70, 434/3509=68, 1194/1198=62, 1.8/4090=56...(27) HB2 PRO 58 - HB2 LEU 96 far 5 71 8 - 4.7-9.3 QG GLU 99 - HB2 LEU 96 far 1 57 3 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 1.4-3.8 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.6-4.9 3509=97, 3331/3.1=80, 3335/1.8=71, 434/3337=61...(30) Violated in 3 structures by 0.01 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.69: HA3 GLY 94 + HB2 LEU 96 OK 69 100 70 98 4.6-7.1 455/1198=57, 1715/5.7=35, 456/1206=34, ~1181=34...(12) HA2 GLY 94 - HB2 LEU 96 far 3 65 5 - 4.8-8.2 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.3-8.5 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 8.8-11.0 Violated in 16 structures by 0.53 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.4 3.8=100 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.3-7.2 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 8.2-10.1 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.3-10.3 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.2-2.6 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.84: QB TYR 52 + HA LEU 96 OK 84 87 100 97 1.9-3.3 2060/931=58, 3382/3.8=57, 2059/5.0=44, 2061/3.8=33...(7) Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.4-4.7 3408=100, 3411/931=60, 2.3/3345=30, 3385/3.0=24...(9) QG GLU 54 + HA LEU 96 OK 35 83 80 53 4.6-8.1 7.8/3343=22, 3380/3.8=18, 2188/3.8=17, 1119/4.8=9 HB VAL 119 - HA LEU 96 far 5 93 5 - 5.6-7.6 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 7.9-8.9 QG GLU 125 - HA LEU 96 far 0 83 0 - 8.2-15.7 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 3 out of 6 assignments used, quality = 0.90: HB2 GLN 101 + HA LEU 96 OK 65 99 65 100 4.1-7.8 4062/3.7=57, 3535/3367=47, 4060/3.7=46, ~4096=38...(24) HB3 PRO 97 + HA LEU 96 OK 61 63 100 98 4.8-4.9 2.3/3408=89, 6.0=44, 7.1/931=27, ~3377=14...(10) HG3 GLN 101 + HA LEU 96 OK 29 97 30 100 3.8-7.2 4092/3.7=57, ~4096=53, 4101/3.0=52, 4090/3.0=51...(17) HB3 PRO 58 - HA LEU 96 far 0 96 0 - 6.1-8.2 QB GLU 99 - HA LEU 96 far 0 89 0 - 8.3-8.8 HB2 GLU 125 - HA LEU 96 far 0 100 0 - 8.9-17.2 Violated in 3 structures by 0.01 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + QD2 LEU 96 OK 97 100 98 100 1.9-4.2 240=100, 2.2/252=89, 238/1753=66, 239/2.1=66...(18) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 3.1-3.9 1189=79, 1185/2.1=70, 1188/2.1=61, 3.0/931=59...(22) QD PHE 92 + QD2 LEU 96 OK 82 95 88 99 3.1-5.4 148/2.1=55, 2.2/167=53, 153=44, ~165=35...(15) HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 6.7-10.2 Violated in 2 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 9.5-14.2 Violated in 20 structures by 7.60 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.9-4.5 167=100, 165/2.1=82, 163/3949=69, 2.2/183=68...(16) HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 6.4-9.7 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 6.6-8.9 Violated in 3 structures by 0.03 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.6-5.3 1201/2.1=76, 1202=74, 1198/3.1=74, 1194/3505=55...(23) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 4.3-5.2 1112=94, 1113/2.1=78, 2.9/3311=77, 445/1189=76...(16) H GLY 57 - QD2 LEU 96 far 0 97 0 - 6.0-9.6 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.0-8.2 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 6.4-10.2 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.87: H VAL 119 + QD2 LEU 96 OK 87 99 88 100 4.5-6.7 1315=98, 3969/3949=96, 1314/2.1=86, 3.9/1753=83...(8) H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.2-9.3 Violated in 5 structures by 0.22 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 2.1-5.3 1140/2.1=92, 1141=91, 4.4/3465=79, 3489/3472=76...(24) H GLN 59 - QD2 LEU 96 far 7 100 8 - 6.0-9.7 H ALA 116 - QD2 LEU 96 far 7 92 8 - 5.6-8.9 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.3-11.1 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.5-15.6 Violated in 1 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 3.1-3.7 148=86, 2.2/165=65, 153/2.1=49, 3.8/182=37...(21) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 2.7-3.9 1188=90, 1185/2.1=72, 1189/2.1=63, 3.8/3317=56...(22) HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.2-7.5 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.1-3.1 165=96, 2.2/148=82, 167/2.1=77, 2.2/182=71...(22) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.4-8.9 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.7-5.0 1201=94, 1198/3.1=71, 1.7/1209=67, 1202/2.1=65...(23) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 3.7-5.4 1113=80, 445/1188=79, 1112/2.1=75, 431/1181=61...(22) H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.8-7.7 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 7.7-9.1 H GLY 57 - QD1 LEU 96 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.7-4.7 3.2/3591=92, 725=83, 728/3589=73, 3.0/3590=62...(11) H ALA 115 - QD1 LEU 96 far 0 100 0 - 6.1-7.3 H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.7-4.5 2.9/3332=93, 768=83, 3294/3318=77, 4.6/148=64...(19) H LEU 62 - QD1 LEU 96 far 0 100 0 - 6.9-8.0 H GLN 64 - QD1 LEU 96 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.9-4.3 1140=99, 2.9/3331=84, 1141/2.1=67, 4.0/3506=55...(24) H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.7-6.5 H GLN 59 - QD1 LEU 96 far 0 100 0 - 7.3-8.4 H LEU 89 - QD1 LEU 96 far 0 89 0 - 7.9-8.8 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 4.3-5.4 1220=97, 1219/3591=90, 3295/3318=70, 494/725=69...(9) H GLU 60 - QD1 LEU 96 far 0 97 0 - 8.8-10.1 Violated in 5 structures by 0.04 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.6-4.6 1185=96, 1188/2.1=67, 1189/2.1=67, 1186/3.0=61...(10) QD PHE 92 + HG LEU 96 OK 91 100 93 99 2.9-5.9 148/2.1=68, 153/2.1=53, ~165=41, ~167=39...(10) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.6-11.3 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 9.7-12.0 Violated in 1 structures by 0.03 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 97 99 98 100 1.9-5.6 1201/2.1=78, 1198/3.0=77, 1202/2.1=70, ~1209=54...(10) H ALA 95 + HG LEU 96 OK 90 95 95 100 3.3-6.7 445/1185=84, 1113/2.1=80, 1112/2.1=76, ~3311=52...(9) H LEU 122 - HG LEU 96 far 0 87 0 - 8.1-10.9 H GLY 57 - HG LEU 96 far 0 97 0 - 9.0-11.7 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-3.6 3.8=100 QD PHE 92 - HB3 LEU 96 far 17 95 18 - 2.9-6.4 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.6 3.8=100 QD PHE 92 - HB2 LEU 96 far 9 95 10 - 4.4-6.3 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.2-4.3 1198=93, 1.7/1206=73, 1194/3337=73, 1201/3.1=71...(16) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 4.1-5.8 445/3.8=85, 1113/3.1=75, 1112/3.1=72, 3.4/3340=70...(12) H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.3-11.1 H GLY 57 - HB2 LEU 96 far 0 100 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.9-4.8 2.9/3509=90, 1140/3.1=81, 1141/3.1=70, 4109/3337=70...(16) H GLN 59 - HB2 LEU 96 far 0 90 0 - 8.5-12.0 H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 92 - HA LEU 96 poor 19 95 20 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.80: H GLN 101 + HA LEU 96 OK 80 89 90 100 5.0-6.4 1140/3.7=67, 3365/3.0=67, 1141/3.7=58, ~3509=52...(14) H GLN 59 - HA LEU 96 far 0 73 0 - 9.4-10.5 Violated in 6 structures by 0.22 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H GLY 94 + HA LEU 96 far 0 100 0 - 6.6-7.1 H ARG 123 + HA LEU 96 far 0 73 0 - 8.0-10.8 H ALA 61 + HA LEU 96 far 0 98 0 - 8.2-9.9 Violated in 20 structures by 1.01 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 + HA LEU 96 far 0 71 0 - 6.6-7.8 H ALA 102 + HA LEU 96 far 0 65 0 - 7.5-9.1 H LEU 62 + HA LEU 96 far 0 97 0 - 8.1-9.6 Violated in 20 structures by 0.95 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 7.3-13.4 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 100 100 100 100 2.4-3.5 1614=62, 1616/1.8=59, 3.0/2728=59, 2.1/3378=49...(31) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 1.7-3.9 3.1/3327=47, 4.8=43, 3.1/3325=36, 1187/4.8=32...(21) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.6-3.2 2728=73, 2731/1.8=41, 3.0/1614=40, 3.2/3378=39...(29) QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 7.5-10.6 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.1-4.5 3481=84, 3386/2.3=76, 2.1/2731=68, ~2728=65...(26) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 8.0-10.9 Violated in 3 structures by 0.02 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.5-4.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.6-3.0 2.1/2728=91, 3386/2.3=78, 3375/1.8=75, 1.8/3478=63...(27) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 1.4-3.8 4.8=75, 3.1/3327=67, 3.1/3325=53, 1186/4.8=50...(19) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 4.2-4.9 3.2/2728=72, 3459=72, 2.1/1614=63, ~1616=52...(25) HG2 ARG 123 - HD3 PRO 97 poor 9 100 23 41 4.4-7.7 625/1614=20, 631/2728=18, 627/3377=8, ~4028=2 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.0-9.3 HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 8.0-12.8 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 8.9-10.9 Violated in 18 structures by 0.16 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.95: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 33 63 65 81 3.6-6.8 2725/2728=25, 4062/3325=20, 4060/3327=18, 6.4/3378=18...(11) HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 5.5-8.4 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 7.4-15.0 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.5-8.2 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 + HD3 PRO 97 OK 47 87 63 86 3.8-7.4 243/241=58, 2190/228=37, 2188/1.8=20, 7.8/3382=13...(7) HB VAL 119 + HD3 PRO 97 OK 27 96 75 38 4.4-7.2 231/228=21, 2726/2728=21 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 6.8-13.8 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 7.0-8.3 QB GLN 107 - HD3 PRO 97 far 0 89 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 4.0-5.2 2.1/241=96, ~245=69, 229/228=67, ~3426=61...(13) Violated in 1 structures by 0.01 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.2-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HG2 PRO 97 OK 100 100 100 100 1.7-1.9 1616/2.3=52, 3.2/3386=45, 1614/2.3=45, 3405/1.8=39...(31) QD1 ILE 100 + HG2 PRO 97 OK 68 73 93 100 2.9-4.1 2.1/3386=56, 2728/2.3=50, 2726=45, 2731/2.3=35...(26) HB3 LEU 96 + HG2 PRO 97 OK 65 90 73 99 3.7-6.0 3.0/3408=51, 3.1/3411=33, ~1751=25, ~3327=24...(19) QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 8.3-11.5 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 2.0-3.5 3375/2.3=60, 2.1/2726=52, ~2728=48, ~3395=38...(27) HB2 LEU 96 - HG2 PRO 97 poor 20 65 30 - 3.5-5.6 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 5.7-8.7 Violated in 2 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 5 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.9-7.0 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 7.1-10.1 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 8.2-14.3 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 5.7-8.8 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 7.3-11.6 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 125 - HB2 PRO 97 far 2 78 3 - 4.2-14.1 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 4.3-8.4 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 7.3-10.9 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 7.6-18.3 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 6 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 0 98 0 - 3.7-3.9 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.8-8.0 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.0-7.1 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 5.6-15.5 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 5.7-7.4 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 1 out of 4 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 3.9-5.0 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 7.9-15.3 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HB ILE 100 + HB2 PRO 97 far 0 87 0 - 5.5-6.2 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 6.1-9.2 HB3 ARG 124 + HB2 PRO 97 far 0 100 0 - 6.5-12.6 Violated in 20 structures by 1.50 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.9-8.5 Violated in 20 structures by 3.81 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.8-4.3 2.1/2727=78, 3.2/3396=72, ~3386=63, 3478/3.0=62...(25) Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.89: QG2 ILE 100 + HB2 PRO 97 OK 89 89 100 100 2.7-3.4 1616/3.0=55, 3.0/2727=54, 3.2/3395=49, 1614/3.0=46...(30) QD1 ILE 100 - HB2 PRO 97 far 2 100 3 - 4.8-5.6 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.0-9.6 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.8-7.5 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.9-9.8 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 84 90 100 93 2.2-2.6 3.8=82, 3399/1.8=32, 245/3416=26, ~3403=14 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 5.8-18.7 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 7.1-9.6 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 87 90 100 96 2.8-3.0 3.8=90, 3398/1.8=35, ~3403=16, 3445/6.5=14...(6) HA GLU 54 - HB3 PRO 97 far 0 96 0 - 6.2-8.6 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 7.2-19.5 HD2 PRO 126 - HB3 PRO 97 far 0 100 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG3 PRO 98 far 17 99 18 - 3.9-5.0 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 6.4-11.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.9-10.2 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.5-8.2 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 7.8-11.7 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 8.4-11.7 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 9.3-16.7 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 95 98 100 96 4.4-4.5 4.6=79, 4.5/1082=53, 1190/5.0=31, ~3398=22...(6) Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 16 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.4-6.6 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 4.4-7.0 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-6.4 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 4.6-5.0 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 5.6-22.0 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 5.8-7.9 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 7.2-17.8 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.5-9.1 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.5-7.9 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 8.1-10.0 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 8.6-14.8 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.0-10.8 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 9.7-13.5 HD2 PRO 126 - HG3 PRO 98 far 0 98 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 3 out of 14 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 99 100 100 100 1.8-2.6 1616/2.3=42, 1614/2.3=36, 1612/2.3=28, 3385/1.8=26...(29) QD1 LEU 118 + HG2 PRO 109 OK 56 61 95 97 2.0-4.5 3940/2.3=32, 3670/2.3=32, 3681/1.8=28, 3689/2.3=27...(20) QD2 LEU 118 + HG2 PRO 109 OK 49 95 53 97 3.4-5.0 3689/2.3=41, 3939/2.3=36, 3685/2.3=31, ~3940=28...(19) QD1 ILE 100 - HG3 PRO 97 far 7 73 10 - 3.2-5.1 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.4-6.6 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 5.7-7.2 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 6.2-8.5 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 6.9-8.9 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.5-8.6 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-9.8 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.5-11.0 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.7-10.7 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 9.1-12.2 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 8 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 4.4-4.7 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 5.8-8.4 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 6.5-17.1 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.7-11.0 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 8.7-9.5 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 8.8-10.7 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.0-14.4 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.67: HA LEU 96 + HG2 PRO 97 OK 67 100 83 81 4.4-4.7 931/3411=36, 3344=36, 3345/2.3=19, 3.0/3385=17...(9) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 7.0-8.9 Violated in 20 structures by 0.81 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 2.6-5.4 1751/2.3=96, 3327/2.3=93, 1748/1.8=92, 252/245=83...(17) QD2 LEU 96 - HG3 PRO 98 far 10 97 10 - 5.7-9.4 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 7.0-9.1 Violated in 1 structures by 0.02 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 2.6-5.0 1751/2.3=93, 3327/2.3=89, 1748=84, 931/3408=80...(18) Violated in 1 structures by 0.01 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.5-4.2 1616=58, 1614/1.8=53, 3465/1751=48, 3.0/2731=44...(28) QD1 ILE 100 + HD2 PRO 97 OK 84 90 93 100 2.9-4.6 2728/1.8=73, 2731=70, 2.1/3375=52, 3472/1751=42...(26) HB3 LEU 96 + HD2 PRO 97 OK 62 73 85 100 3.0-4.8 3.1/1751=50, 4.8=46, 1187/4.8=32, ~3327=31...(22) QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.4-10.1 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.9-6.9 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.3-8.5 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.5-4.2 1751=93, 3327/1.8=80, 1748/2.3=63, 931/3.8=62...(21) Violated in 1 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.8-3.3 3327=100, 1751/1.8=86, 3472/2728=65, 1748/2.3=63...(24) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.9-5.3 4.8=100 Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.7-3.2 3418/2.3=83, 3419/2.3=69, 245/3.8=66, 4.0/3396=66...(17) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 + HB2 PRO 97 far 0 100 0 - 6.7-13.0 Violated in 20 structures by 4.91 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + HG3 PRO 97 OK 99 100 100 99 2.7-4.1 3416/2.3=59, 3419/1.8=58, 240/2.3=44, 245/5.4=39...(12) H ILE 100 - HG3 PRO 98 far 10 98 10 - 4.9-6.6 H ARG 103 - HG3 PRO 97 far 0 99 0 - 7.0-8.8 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.5-9.9 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.0-2.7 3418/1.8=93, 3416/2.3=80, 3492/3386=76, 245/5.4=51...(15) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 2.5-4.0 2.2/241=98, 228=91, 3423/1.8=89, 3485/2728=80...(16) Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 2.2-3.4 241=91, 245/2.3=86, 2.2/228=81, 3426/1.8=78...(15) Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.6-4.8 4.8=100 HZ PHE 92 - HD3 PRO 97 far 4 78 5 - 5.7-7.4 QD PHE 92 - HD3 PRO 97 far 2 100 3 - 5.7-7.7 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 2.3-3.9 228/1.8=79, 2.2/3426=75, ~241=70, ~245=64...(16) Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.0-3.1 241/1.8=79, 245/2.3=76, 2.2/3423=74, ~228=62...(16) Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.9-5.1 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.92: HE21 GLN 101 + HD2 PRO 97 OK 92 99 95 98 5.3-6.0 1198/4.8=57, 1202/3413=52, 1201/4.8=51, 476/6.4=37...(9) H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.7-7.5 H GLY 57 - HD2 PRO 97 far 0 96 0 - 7.5-9.3 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.8-10.6 Violated in 20 structures by 0.33 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 3.7-5.1 228/2.3=88, ~245=77, ~241=67, 240/3411=60...(14) Violated in 1 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.6-6.8 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 7.4-9.2 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 8.1-9.6 HE22 GLN 107 + HG2 PRO 97 far 0 83 0 - 9.1-12.4 Violated in 20 structures by 1.49 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 97 OK 85 85 100 100 3.8-5.1 245=84, 241/2.3=81, 3426/2.3=80, ~228=61...(14) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.2-10.2 Violated in 1 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.24: HA GLN 101 + HA PRO 98 OK 24 89 28 100 4.8-5.7 2.9/469=82, 3.6/3437=55, 475/476=43, 477/478=41...(15) Violated in 20 structures by 0.94 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 4.1-4.7 454/469=87, 224/3.6=75, 245/3.6=67, 3453/5.4=48...(24) H ARG 103 - HA PRO 98 far 0 95 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 2.8-4.6 476=99, 1.7/478=83, 481/469=64, 475/3433=51...(16) H ALA 95 - HA PRO 98 far 0 92 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 100 3.2-4.0 467/469=76, 2.9/3448=65, 3.6/3433=62, 2033/5.4=44...(14) H GLY 106 - HA PRO 98 far 0 60 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.2-4.1 469=100, 2.9/3433=51, 454/3435=47, 467/3437=42...(21) H GLY 127 - HA PRO 98 far 0 98 0 - 7.1-19.5 Violated in 13 structures by 0.04 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 3.2-4.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.4-4.4 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.73: H ARG 103 + HB VAL 104 OK 65 65 100 100 4.3-5.3 486/4.0=80, 3572/3.0=61, 495/4.4=60, ~3578=57...(17) H ILE 100 + HB3 PRO 98 OK 22 99 23 100 5.4-6.3 245/3.0=77, 3435/2.3=75, 224/3.9=72, 3453/5.6=48...(18) H ILE 100 - HB VAL 104 far 0 71 0 - 5.9-7.4 H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.3-8.6 Violated in 2 structures by 0.00 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 8.3-9.9 Violated in 20 structures by 4.00 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 3.8-4.0 1190/2.5=88, 5.6=88, 3445/1.8=78, 1191/3.8=36...(10) Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 2.7-2.9 5.6=95, 1190/2.5=90, 3444/1.8=85, 224/245=76...(11) H GLU 99 - HD2 PRO 126 far 0 86 0 - 8.5-15.3 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.3-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 102 + HA PRO 98 OK 99 100 100 99 3.4-4.7 1793/469=70, 2.9/3437=68, 5.0/3433=47, 1796/2.3=27...(11) Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 100 + HA PRO 98 far 4 76 5 - 5.6-6.0 HB3 LEU 96 + HA PRO 98 far 0 100 0 - 5.9-7.6 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 8.5-10.0 QD1 LEU 118 + HA PRO 98 far 0 98 0 - 9.7-11.1 Violated in 20 structures by 0.62 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.7-2.0 243=88, 3453/2.1=76, 3.6/1411=67, 1674/1613=51...(20) H ARG 103 - QG GLU 99 far 0 87 0 - 5.7-6.4 H GLU 67 - HG3 GLU 60 far 0 81 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.9-2.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.4-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 3.3-3.5 4.0=85, 243/2.1=76, 224/3.2=57, 239/2.5=38...(20) H ARG 103 - QB GLU 99 far 0 99 0 - 5.8-6.4 H GLU 67 - HB2 GLU 113 far 0 38 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 9 95 10 - 3.2-3.7 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 3.7-11.4 QG PRO 126 - QG GLU 99 far 0 83 0 - 5.0-11.6 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.1-7.9 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.2-6.8 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 7.2-9.3 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 8.9-11.1 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.58: HB2 ARG 103 + HA ILE 100 OK 58 60 100 97 2.2-4.3 2.9/3548=61, 2.9/3549=56, 4.7/737=39, 3.3/3551=34...(15) HB VAL 104 - HA ILE 100 far 15 100 15 - 4.4-5.8 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.5-6.6 QB ARG 123 - HA ILE 100 far 0 99 0 - 5.5-6.9 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 5.7-13.7 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.6-8.7 Violated in 2 structures by 0.03 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLN 101 + HB ILE 100 far 0 96 0 - 5.1-7.6 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.5-5.8 HB2 GLN 101 + HB ILE 100 far 0 90 0 - 5.8-7.1 QB GLU 54 + HB ILE 100 far 0 76 0 - 5.8-8.0 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 6.5-7.0 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 6.6-11.1 QG PRO 126 + HB ILE 100 far 0 65 0 - 8.3-12.3 Violated in 20 structures by 0.91 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 4.1-4.6 1613/2.1=79, 3477/2.9=74, 3475/2.9=67, 4.7/3495=56...(12) QG GLU 125 - HB ILE 100 far 0 97 0 - 5.7-10.5 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.3-8.7 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 8.5-14.4 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 5.5-6.2 3396/2.1=96, 2727/3.2=80, 3395/2.9=80, 3.0/3378=80...(25) Violated in 20 structures by 0.51 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 4.2-4.9 3378=91, 2728/3.2=74, 1614/2.1=64, ~1616=55...(25) QD ARG 103 + HB ILE 100 OK 29 96 33 92 3.6-6.5 3551/3.0=39, ~3548=37, ~3549=35, ~3455=28...(11) QD ARG 124 - HB ILE 100 far 0 97 0 - 6.2-9.7 Violated in 4 structures by 0.04 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 4.7-5.0 2.9/3494=93, 3331/3463=76, 6.1=71, ~1677=65...(20) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.96: QD ARG 103 + HA ILE 100 OK 92 97 95 100 2.0-5.0 2.5/3548=81, 2.5/3549=77, 3.3/3455=70, 3551=52...(14) HD3 PRO 97 + HA ILE 100 OK 48 87 55 100 5.3-6.2 2728/2732=60, 3378/3.0=56, 1614/3.2=48, ~1616=47...(18) Violated in 5 structures by 0.04 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA ILE 100 far 0 65 0 - 9.9-12.6 Violated in 20 structures by 5.70 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 4.4-4.6 2.1/3464=71, ~3465=64, 3468/2.9=61, 1140/3494=53...(21) Violated in 19 structures by 0.11 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 3.8-4.3 3465/2.1=97, 3472/3.2=80, 2.1/3463=77, 3469/2.9=58...(20) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QG2 ILE 100 OK 97 100 98 99 3.3-4.0 3472/3.0=47, 1743=46, 3464/2.1=34, 1751/1616=30...(26) Violated in 20 structures by 0.47 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.0-2.7 3.2=69, 1617/3.9=28, 2720/1.8=26, 1674/3492=25...(27) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HG12 ILE 100 OK 52 87 73 83 1.8-5.1 3.1/3468=21, 3.1/3469=18, 4.8/3375=16, ~3472=15...(16) QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.7-3.9 3951/3953=73, 3463/2.9=69, 2.1/3469=67, ~3472=66...(25) Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.6-3.2 3472/2.1=99, 3465/3.2=91, 2.1/3468=84, 3949/3953=80...(24) Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 3.4-3.7 3468/1.8=92, 3463/2.9=81, ~3472=79, 2.1/3471=75...(22) Violated in 0 structures by 0.00 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 2.3-4.0 3472/2.1=100, 3465/3.2=96, 3469/1.8=89, 3464/2.9=82...(21) Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.6-2.0 3465/3.0=56, 3327/2728=39, 240/3485=36, 8182/8114=35...(29) Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 3 out of 7 assignments used, quality = 0.93: HB2 GLN 101 + HG13 ILE 100 OK 77 100 78 99 3.0-5.9 2725/2.1=50, 3532/233=49, ~3476=39, 4.0/3491=35...(21) HB3 PRO 97 + HG13 ILE 100 OK 62 81 78 100 4.5-5.1 1.8/3395=52, ~3386=43, 3.0/3478=41, ~2727=40...(26) HG3 GLN 101 + HG13 ILE 100 OK 25 100 25 99 2.4-6.8 3476/1.8=79, 4105/3491=34, 2725/2.1=30, 4092/3470=23...(17) QB GLU 99 - HG13 ILE 100 far 0 97 0 - 5.5-6.1 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 5.7-9.2 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 7.2-14.0 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 9.2-14.3 Violated in 4 structures by 0.08 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 3.5-4.2 3477/1.8=87, 1613/3.2=68, 3457/2.9=60, 4.7/233=54...(13) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.9-13.0 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.5-10.1 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.21: HG3 GLN 101 + HG12 ILE 100 OK 21 97 23 94 2.3-7.0 4105/3493=31, 2725/2.1=29, 4092/3468=23, ~2725=20...(19) HB2 GLN 101 - HG12 ILE 100 far 12 99 13 - 3.4-6.5 HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.7-5.1 QB GLU 99 - HG12 ILE 100 far 0 89 0 - 5.6-6.2 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 5.7-8.9 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 7.1-13.3 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 9.4-14.0 Violated in 19 structures by 2.50 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 99 3.8-4.3 3475/1.8=65, 1613/3.2=58, 3457/2.9=50, 2230=49...(11) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 6.7-12.2 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 7.8-10.3 HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 9.7-16.5 Violated in 16 structures by 0.12 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 1.7-2.7 2728/2.1=97, 3378/2.9=72, 3.0/3395=69, ~3375=69...(24) QD ARG 103 - HG13 ILE 100 far 14 96 15 - 5.4-7.8 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: HA VAL 104 + HG13 ILE 100 far 0 97 0 - 6.9-7.7 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 7.0-10.1 HD3 PRO 58 + HG13 ILE 100 far 0 63 0 - 8.2-10.8 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 8.6-10.4 Violated in 20 structures by 2.13 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.1-4.5 3375=98, 2.3/3386=83, ~2728=70, 2731/2.1=70...(26) HA GLU 54 - HG12 ILE 100 far 4 78 5 - 5.0-8.9 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 5.6-6.8 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 5.7-7.8 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 7.2-10.5 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 7.5-10.5 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.0-17.3 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.5-4.2 3.9=100 Violated in 16 structures by 0.26 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 8 assignments used, quality = 0.00: HA VAL 104 + HB ILE 100 far 0 96 0 - 5.6-6.4 HD2 PRO 97 + HB ILE 100 far 0 98 0 - 5.7-6.3 HA GLU 54 + HB ILE 100 far 0 78 0 - 6.7-9.2 QA GLY 128 + HB ILE 100 far 0 60 0 - 7.3-15.9 HD3 PRO 98 + HB ILE 100 far 0 68 0 - 7.8-8.1 HD3 PRO 58 + HB ILE 100 far 0 99 0 - 8.1-9.4 HD2 PRO 126 + HB ILE 100 far 0 95 0 - 8.9-12.4 HA3 GLY 94 + HB ILE 100 far 0 81 0 - 9.5-12.6 Violated in 20 structures by 0.50 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.74: HA ARG 123 + QD1 ILE 100 OK 74 89 93 90 4.5-5.8 4.4/2729=58, ~4039=28, 1231/3.2=26, 4021=24...(10) HA LEU 122 - QD1 ILE 100 far 5 100 5 - 5.1-7.2 HA GLN 107 - QD1 ILE 100 far 0 87 0 - 8.1-9.4 HA ARG 108 - QD1 ILE 100 far 0 99 0 - 8.9-10.3 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 9.3-10.6 Violated in 20 structures by 0.47 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 2.0-3.9 234/2.1=65, 2.2/3486=63, 240/3472=58, 228/2728=49...(11) Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 2.8-4.4 2.2/3485=78, 252/3472=68, 241/2728=64, ~234=47...(7) Violated in 3 structures by 0.02 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.99: H LEU 96 + QD1 ILE 100 OK 94 95 100 99 4.1-5.5 1189/3472=75, 4.8/2728=64, 4.8/2731=48, 462/3501=31...(11) QD PHE 92 + QD1 ILE 100 OK 86 100 100 86 4.9-5.5 153/3472=65, 140/3485=57, 1687/1681=7 HE22 GLN 107 - QD1 ILE 100 lone 10 78 73 18 4.9-6.8 488/2731=11, 1243/456=5, 1243/3543=3 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.8-4.0 233/2.1=80, 3492/2.1=72, 3.0/2732=67, 3495/3.2=60...(30) H ARG 103 + QD1 ILE 100 OK 82 98 98 86 4.0-4.3 238/2732=31, 244/3501=27, 230/1211=27, 486/726=15...(13) Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 2.6-3.0 3.6/2732=71, 3491/2.1=64, 3494/3.2=59, 1137/2.1=56...(22) H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.8-7.3 H GLN 59 - QD1 ILE 100 far 0 100 0 - 7.2-8.6 H GLY 127 - QD1 ILE 100 far 0 100 0 - 7.5-14.4 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 2.3-3.5 233=95, 3492/1.8=78, 3.0/424=61, 3495/2.9=61...(23) H ARG 103 - HG13 ILE 100 far 0 89 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 1.7-3.6 454/233=87, 5.2=82, 3489/2.1=81, 3494/2.9=81...(20) H GLY 127 - HG13 ILE 100 far 0 99 0 - 7.7-17.2 H GLN 59 - HG13 ILE 100 far 0 99 0 - 9.2-11.8 H ALA 116 - HG13 ILE 100 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.4-3.7 233/1.8=77, 3495/2.9=58, 237=58, 3.0/3482=54...(23) H ARG 103 - HG12 ILE 100 far 2 89 3 - 4.6-6.5 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.7-3.5 231/3492=73, 3494/2.9=73, 1677/3.2=69, 3.6/3482=64...(21) H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.8-16.9 H GLN 59 - HG12 ILE 100 far 0 81 0 - 9.3-11.4 H ALA 116 - HG12 ILE 100 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 3.9-4.1 1677/2.1=67, 4.5=63, 231/3495=62, 474/3.0=62...(21) H GLY 127 - HB ILE 100 far 0 93 0 - 7.4-14.7 H ALA 116 - HB ILE 100 far 0 100 0 - 9.7-10.6 H GLN 59 - HB ILE 100 far 0 93 0 - 9.9-10.9 Violated in 20 structures by 0.14 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.6-3.7 4.0=78, 1674/2.1=61, 233/2.9=60, 231/3494=53...(24) H ARG 103 - HB ILE 100 far 0 98 0 - 4.7-5.2 Violated in 18 structures by 0.01 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 97 98 100 99 3.0-3.5 238=47, 4.0/3455=41, 3562/3549=38, 486/737=36...(15) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.9-4.8 4.5/474=69, 230/238=42, 6.9=41, 1213/6.1=40...(21) H GLY 106 - HA ILE 100 far 0 99 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.5 3.6=100 H GLY 127 - HA ILE 100 far 2 93 3 - 5.2-14.4 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.9-3.0 3331=100, 3.1/3509=53, 1140/2.9=47, 3506/3.0=43...(34) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HA GLN 101 OK 98 100 100 99 2.0-2.2 3489/2.9=35, 2725/3.0=34, 3472/1752=26, 3.2/3460=23...(26) QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.7-2.1 3597=50, 3591/3331=44, 1.9/3598=41, 3.2/3526=37...(18) QD1 LEU 122 - HA GLN 101 far 2 90 3 - 4.1-5.4 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.6-7.2 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 1.7-5.1 2.1/3331=99, 1752=96, 3.1/3509=87, 1141/2.9=71...(32) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + HG2 GLN 101 OK 89 93 95 100 2.1-4.5 4092/1.8=64, 3.1/4096=61, 3324=52, 3331/434=51...(31) QD1 LEU 96 + QG GLN 105 OK 29 61 55 88 4.0-5.8 1220/1215=40, 3591/5.3=34, 3318/3269=26, 3590/6.1=19...(10) Violated in 6 structures by 0.06 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 3 out of 12 assignments used, quality = 0.96: QQG VAL 104 + HG2 GLN 101 OK 74 94 85 92 2.9-4.8 3596=52, 3597/3.8=27, 3591/3503=25, 3592/3505=18...(15) QD1 ILE 100 + HG2 GLN 101 OK 64 100 68 95 2.9-4.9 ~3476=36, 2725/3.0=33, 2725/1.8=27, 3489/4109=25...(17) QQG VAL 104 + QG GLN 105 OK 59 62 100 95 1.9-3.6 3600/2.1=50, 1219/1215=41, 3601/3.3=37, 5.3=24...(15) QD1 ILE 100 - QG GLN 105 far 0 70 0 - 4.5-6.6 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 4.8-7.2 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.2-7.3 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.9-7.5 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.0-8.8 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.1-9.4 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.1-9.2 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.0-10.8 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.70: QD2 LEU 96 + HG2 GLN 101 OK 70 100 70 100 1.7-6.4 3.1/4096=91, 2.1/3503=74, ~4092=73, 3592/3596=73...(29) QD2 LEU 96 - QG GLN 105 far 12 70 18 - 4.9-7.7 Violated in 7 structures by 0.33 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 3.5-4.8 3331/3.0=80, 3513/1.8=76, 4092/3.0=61, 1140/4.0=55...(37) QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.1-13.1 Violated in 1 structures by 0.01 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + HB2 GLN 101 OK 84 90 93 100 1.8-7.0 2.1/3506=94, 4064/1.8=83, ~3513=73, ~4065=72...(39) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 7.3-12.5 Violated in 3 structures by 0.15 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 72 92 88 90 2.6-4.2 1.9/3597=38, 3598=37, 728/738=33, 3589/3331=30...(10) HB2 LEU 93 - HA GLN 101 far 0 83 0 - 4.7-7.1 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.7-8.8 HG LEU 118 - HA GLN 101 far 0 90 0 - 8.1-8.7 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 8.1-14.2 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.89: HB2 LEU 96 + HA GLN 101 OK 89 99 90 100 2.6-4.9 3.1/3331=62, 3339=54, 1.8/3335=43, 3337/434=42...(30) Violated in 4 structures by 0.15 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=96, 437/1.8=69, 434/3.0=36, 1194/1197=28...(19) QG GLN 105 - HB3 GLN 101 far 3 60 5 - 3.1-6.6 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.6-6.3 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 7.6-18.4 HG2 GLN 101 - HB3 GLU 125 far 0 72 0 - 8.0-16.6 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 9.1-15.7 Violated in 14 structures by 0.03 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 3 out of 14 assignments used, quality = 0.96: QD1 ILE 100 + HB3 GLN 101 OK 73 89 85 97 3.6-4.6 2725/1.8=45, 3489/4.0=29, ~3476=28, 3501/3.0=27...(17) QQG VAL 104 + HB3 GLN 101 OK 68 71 100 96 3.1-4.3 3596/3511=34, 3597/3.0=29, ~3598=28, 3591/3513=26...(16) HB3 LEU 96 + HB3 GLN 101 OK 53 76 70 100 4.0-7.3 3.1/3513=37, ~4096=31, ~3509=30, 3.1/3515=26...(30) QG2 ILE 100 - HB3 GLU 125 far 11 72 15 - 3.3-8.4 QD2 LEU 122 - HB3 GLU 125 poor 7 36 20 - 3.6-8.6 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 4.9-8.6 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.2-6.4 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.0-8.7 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 6.2-7.3 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.4-10.0 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.1-10.4 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 8.1-11.3 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.3-14.4 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.5-13.6 Violated in 4 structures by 0.03 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 3.6-4.8 3331/3.0=81, 4062/1.8=81, 4092/3.0=68, 2.1/3515=57...(32) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 8.6-12.0 Violated in 9 structures by 0.02 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.83: QD2 LEU 96 + HB3 GLN 101 OK 83 85 98 100 3.1-6.1 2.1/3513=93, 4060/1.8=84, ~3506=74, ~4062=74...(34) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 7.1-11.3 Violated in 17 structures by 0.20 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 3 out of 14 assignments used, quality = 0.98: QD1 ILE 100 + HB2 GLN 101 OK 86 89 98 99 3.0-4.5 2725=55, ~3476=32, 3489/4.0=32, 4.9/3532=32...(20) QQG VAL 104 + HB2 GLN 101 OK 69 71 100 98 3.1-4.3 3596/437=39, 3597/3.0=32, ~3598=31, 3591/3506=30...(18) HB3 LEU 96 + HB2 GLN 101 OK 55 76 73 100 2.3-6.8 3.1/3506=43, ~4096=35, ~3509=34, 3.1/3507=30...(35) QG2 ILE 100 - HB2 GLU 125 far 8 84 10 - 4.5-9.6 QD2 LEU 122 - HB2 GLU 125 far 4 44 10 - 3.9-9.7 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.0-6.5 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 5.8-9.6 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.9-8.8 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 6.0-7.1 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 7.2-11.1 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 7.7-11.0 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.7-11.0 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 9.1-14.8 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + HG2 GLN 101 far 15 100 15 - 3.9-7.0 HA PRO 97 + QG GLN 105 far 0 71 0 - 8.3-10.6 Violated in 20 structures by 1.71 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.92: H LEU 96 + HA GLN 101 OK 92 97 95 100 5.1-6.3 462=96, 1188/3331=82, 3.8/3509=81, 1183/434=70...(14) HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.5-8.1 QD PHE 92 - HA GLN 101 far 0 99 0 - 6.7-7.5 Violated in 7 structures by 0.22 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.8-4.2 244=97, 230/3.6=75, 486/738=60, 242/5.0=52...(15) H ILE 100 + HA GLN 101 OK 99 99 100 100 4.8-5.0 231/2.9=89, 3532/3.0=66, 4.0/3460=40, 284/1752=37...(23) Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 3.7-5.0 475=100, 1197/3.0=88, 1194/434=87, 3.5/4089=82...(19) H ALA 95 - HA GLN 101 far 0 97 0 - 6.9-8.2 H LEU 122 - HA GLN 101 far 0 81 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H GLY 127 - HA GLN 101 far 0 93 0 - 8.6-18.8 H ALA 116 - HA GLN 101 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.1-3.7 738=82, 486/244=56, 728/3598=49, 494/516=47...(14) H ARG 124 - HA GLN 101 far 0 83 0 - 8.0-11.9 H GLY 121 - HA GLN 101 far 0 90 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: H ARG 103 + HB3 GLN 101 OK 99 99 100 100 4.5-5.4 230/1214=77, 244/3.0=77, 242/5.6=47, 4102/3.0=44...(10) H ILE 100 + HB3 GLN 101 OK 87 100 88 100 4.1-5.7 3532/1.8=90, 231/3531=80, 3495/6.4=33, 3522/3.0=33...(20) H ILE 100 - HB3 GLU 125 far 11 72 15 - 4.8-12.3 H ARG 103 - HB3 GLU 125 far 4 70 5 - 5.1-12.8 Violated in 1 structures by 0.02 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.1-3.7 1214=97, 1213/1.8=96, 457/3531=58, 4104/3.0=51...(23) H ALA 102 - HB3 GLU 125 far 0 71 0 - 5.8-14.9 H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.1-8.2 H GLY 106 - HB3 GLU 125 far 0 53 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.2-3.5 4.0=80, 3535/1.8=76, 4109/3511=53, 457/1214=49...(25) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.7-8.2 H GLN 101 - HB3 GLU 125 far 0 63 0 - 6.3-13.5 H GLY 127 - HB3 GLN 101 far 0 81 0 - 7.5-19.4 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.84: H ILE 100 + HB2 GLN 101 OK 84 100 85 99 4.0-5.7 231/3535=70, 3529/1.8=29, 4.9/2725=27, 233/3474=26...(21) H ARG 103 - HB2 GLN 101 poor 20 99 20 - 4.6-5.5 H ILE 100 - HB2 GLU 125 far 4 84 5 - 4.8-13.5 H ARG 103 - HB2 GLU 125 far 0 82 0 - 5.9-13.5 Violated in 17 structures by 0.44 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.2-3.8 1213=96, 1214/1.8=86, 467/1134=54, 4104/3.0=41...(23) H ALA 102 - HB2 GLU 125 far 0 77 0 - 5.9-15.8 H GLY 106 - HB2 GLN 101 far 0 65 0 - 6.4-8.9 H GLY 106 - HB2 GLU 125 far 0 49 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 4 83 5 - 3.7-8.2 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.0-5.9 H GLY 121 + HB2 GLU 125 far 0 62 0 - 6.5-12.9 H VAL 104 + HB2 GLU 125 far 0 62 0 - 8.0-13.5 Violated in 20 structures by 1.28 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-3.5 4.0=69, 1135/1.8=66, 231/3532=46, 457/1213=44...(25) H GLY 127 - HB2 GLU 125 poor 9 44 20 - 2.9-7.1 H GLN 101 - HB2 GLU 125 far 0 59 0 - 6.5-14.6 H GLY 127 - HB2 GLN 101 far 0 60 0 - 8.6-19.3 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 6.7-9.1 QE PHE 47 - HA LEU 86 far 0 63 0 - 6.9-8.3 H ILE 100 - HA ARG 103 far 0 100 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 7.4-11.5 H LEU 73 - HA LEU 86 far 0 54 0 - 9.7-11.2 H GLY 121 - HA ARG 103 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.8-9.5 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.7-9.9 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 8.0-11.4 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 8.2-14.2 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.9-10.9 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.2-13.5 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.4-12.7 HA PRO 98 - HB2 ARG 124 far 0 31 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 4 out of 6 assignments used, quality = 0.98: QD1 LEU 122 + HB2 ARG 103 OK 82 85 100 97 1.9-3.8 3556/1.8=34, 4007/3.3=32, 3559/443=24, 3994/3568=24...(23) QD2 LEU 122 + HB2 ARG 103 OK 75 83 98 93 1.8-3.8 4008/3.3=35, 3556/1.8=31, ~4007=20, ~3556=20...(19) QQG VAL 104 + HB2 ARG 103 OK 36 90 43 94 3.6-5.2 3.2/3569=38, 3578/3.0=38, 5.2=25, 5.4/3568=21...(16) QD1 ILE 100 + HB2 ARG 103 OK 35 99 75 47 3.5-5.3 2732/3455=21, 3488/3568=16, 726/3569=8, 1211/7.1=5...(7) QG2 ILE 100 - HB2 ARG 103 far 0 96 0 - 4.4-5.9 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 5.4-9.6 Violated in 1 structures by 0.01 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.5-3.8 3.9=68, 443/2.9=62, 3552/2.5=52, 3.0/3562=47...(18) HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 4.5-7.4 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.3-10.2 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.6-9.5 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.9-10.3 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.9-13.3 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.4-12.8 Violated in 10 structures by 0.12 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.6-3.9 3544/1.8=73, 3.9=70, 443/448=69, 3552/2.5=53...(16) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.5-4.2 3.7=85, 827/2.1=78, 825/2.1=53, 2.9/342=45...(16) HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 5.1-7.1 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.7-8.7 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 7.1-10.3 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.1-9.8 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.0-12.0 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 2 out of 10 assignments used, quality = 0.73: QD2 LEU 122 + QD ARG 103 OK 56 63 98 91 1.8-4.0 2.1/4007=45, 4008=42, 3556/3.3=16, 3554/2.5=14...(18) QD1 LEU 122 + QD ARG 103 OK 39 65 63 95 1.8-4.4 2.1/4008=53, 4007=33, 3556/3.3=17, 3559/3552=17...(23) QG2 ILE 100 - QD ARG 103 poor 18 100 28 66 3.3-6.4 3.2/3551=23, ~3548=16, ~3549=15, ~3455=11...(9) QQG VAL 104 - QD ARG 103 far 2 73 3 - 3.9-5.6 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 4.3-6.2 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 6.1-9.3 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.2-10.6 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.1-13.7 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 9.2-12.7 Violated in 8 structures by 0.09 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 103 far 1 57 3 - 3.2-12.4 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 4.4-7.7 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.3-10.0 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 6.2-8.3 HA LEU 73 - HG LEU 86 far 0 53 0 - 6.8-10.9 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.0-9.3 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.96: HA ILE 100 + HG2 ARG 103 OK 96 97 100 98 2.0-4.0 3549/1.8=64, 3455/2.9=54, 421=39, 3551/2.5=38...(16) HA ILE 100 - HG2 ARG 123 far 7 92 8 - 4.5-7.3 QA GLY 121 - HG2 ARG 123 far 7 67 10 - 4.2-6.7 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 6.9-10.0 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.7-9.6 HB3 SER 79 - HG LEU 86 far 0 65 0 - 8.4-13.6 HB3 SER 111 - HG LEU 86 far 0 63 0 - 9.3-13.9 Violated in 5 structures by 0.04 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + HG3 ARG 103 OK 99 100 100 99 2.0-4.6 3548/1.8=83, 3455/2.9=65, 3551/2.5=43, 737/4.8=40...(14) HA ILE 100 - HG3 ARG 123 poor 20 98 20 - 4.5-8.5 Violated in 8 structures by 0.09 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 103 far 1 57 3 - 2.4-12.4 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 4.4-7.2 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.3-11.4 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.6-8.7 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.0-9.8 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.80: HA ILE 100 + QD ARG 103 OK 58 100 60 97 2.0-5.0 3548/2.5=50, 3549/2.5=44, 3455/3.3=40, 4005/4007=34...(14) HA ARG 46 + QD ARG 46 OK 51 61 95 89 3.1-4.3 4.4=47, 2.9/661=45, ~664=28, ~1961=24...(6) HA GLN 71 - QD ARG 46 far 0 55 0 - 5.6-10.0 Violated in 2 structures by 0.01 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-4.1 445=85, 3544/2.5=67, 443/3.3=63, 3545/2.5=41...(17) HA GLU 99 - QD ARG 103 far 8 76 10 - 4.0-6.7 HA LEU 118 - QD ARG 103 far 0 87 0 - 5.4-9.6 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.1-9.1 Violated in 6 structures by 0.09 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 4 out of 14 assignments used, quality = 0.95: QG2 ILE 100 + HG3 ARG 123 OK 72 98 90 82 1.9-5.0 4039/2.5=33, 625/1.8=29, ~2729=19, 1676/5.3=19...(12) QD2 LEU 122 + HG3 ARG 103 OK 53 63 95 88 1.9-4.2 4008/2.5=32, ~4007=26, 3556/2.9=19, 4012/1.8=17...(17) QD1 LEU 122 + HG3 ARG 103 OK 51 65 83 95 1.8-4.6 4007/2.5=29, ~4008=28, 3556/2.9=21, 3559/3544=20...(22) QD2 LEU 122 + HG3 ARG 123 OK 24 59 55 73 2.7-8.1 3079/5.3=22, 5.1/3563=21, 4039/2.5=21, 6.4/1232=13...(11) QD1 ILE 100 - HG3 ARG 123 far 9 86 10 - 3.9-7.0 QQG VAL 104 - HG3 ARG 103 far 4 73 5 - 3.5-6.2 QD1 ILE 100 - HG3 ARG 103 far 2 90 3 - 3.3-6.4 QG2 ILE 100 - HG3 ARG 103 far 0 100 0 - 4.2-6.2 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 5.0-7.5 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 5.3-9.3 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.8-8.5 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 6.3-10.0 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 6.3-11.0 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.6-11.0 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 6 out of 14 assignments used, quality = 1.00: QD2 LEU 122 + HG2 ARG 103 OK 84 95 98 92 1.9-3.9 4008/2.5=42, ~4007=22, 4012=21, 3556/2.9=21...(18) QD1 LEU 122 + HG2 ARG 103 OK 62 96 68 95 1.9-4.4 4007/2.5=37, 4005/3548=28, ~4008=24, 3556/2.9=22...(21) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG2 ARG 123 OK 53 78 83 81 2.2-4.6 4039/2.5=30, 625=27, 3554/1.8=18, ~2729=16...(11) QD2 LEU 122 + HG2 ARG 123 OK 38 89 58 74 2.5-7.5 4039/2.5=19, 3992/4044=19, 3079/5.3=18, 4026/2.5=13...(10) QD1 ILE 100 + HG2 ARG 123 OK 31 97 40 79 3.2-5.8 2729/2.5=41, 3484/3.7=23, 631=20, 3.0/625=16...(9) QD1 ILE 100 - HG2 ARG 103 far 2 100 3 - 3.8-6.0 QG2 ILE 100 - HG2 ARG 103 far 2 85 3 - 3.9-5.7 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.1-5.9 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.5-6.8 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 5.6-8.5 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.6-7.5 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 2 out of 13 assignments used, quality = 0.99: QD1 LEU 122 + HB3 ARG 103 OK 93 96 100 98 1.9-4.1 4007/3.3=39, 3994/3566=29, 2.1/4011=27, 3543/1.8=27...(22) QD2 LEU 122 + HB3 ARG 103 OK 86 95 95 96 1.9-4.5 4008/3.3=43, 4011=30, 3543/1.8=24, ~4007=22...(19) QD1 ILE 100 - HB3 ARG 103 far 15 100 15 - 3.7-5.8 QQG VAL 104 - HB3 ARG 103 far 15 98 15 - 3.6-5.6 QG2 ILE 100 - HB2 ARG 124 far 2 33 5 - 3.5-7.7 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 4.4-7.9 QG2 ILE 100 - HB3 ARG 103 far 0 85 0 - 4.5-6.3 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.9-9.4 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.8-10.3 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 8.1-11.5 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.1-12.8 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.5-10.9 Violated in 1 structures by 0.03 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-2.7 2.9=100 HB3 LEU 89 - HA LEU 86 far 3 68 5 - 4.4-5.6 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 102 + HA ARG 103 OK 99 100 100 99 3.8-3.8 242/3.0=74, 5.1=45, 5.6/443=31, ~230=28...(13) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 2 out of 10 assignments used, quality = 0.83: QD2 LEU 86 + HA LEU 86 OK 66 69 95 100 2.9-4.0 827=99, 2.1/825=42, 3077/3.0=41, 2.1/830=31...(16) QD1 LEU 122 + HA ARG 103 OK 52 85 73 84 3.4-4.9 4007/3552=25, 3994/3.0=23, 3556/3.0=22, 3543/443=16...(17) QD2 LEU 122 - HA ARG 103 poor 17 83 20 - 3.5-5.7 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.5-4.9 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.7-7.3 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 5.7-6.1 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 6.0-9.0 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 6.8-7.3 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.6-11.0 Violated in 18 structures by 0.22 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.98: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.0-4.4 3562/2.5=71, 3.0/3552=70, 3568/3.3=64, 3566/3.3=63...(22) H ILE 100 + QD ARG 103 OK 25 100 28 92 4.3-7.2 3.0/3551=40, ~3548=36, ~3549=34, ~3455=27...(11) H TRP 72 - QD ARG 46 far 0 75 0 - 5.8-9.1 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.3-9.4 H GLU 67 - QD ARG 46 far 0 75 0 - 7.9-12.8 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 10.0-12.3 Violated in 5 structures by 0.02 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 3.6-4.7 729=79, 3.6/3552=67, 3569/3.3=66, 3567/3.3=52...(13) H ARG 124 - QD ARG 103 far 9 71 13 - 3.3-9.0 H GLY 121 - QD ARG 103 far 0 97 0 - 6.1-9.8 H ARG 70 - QD ARG 46 far 0 87 0 - 6.2-10.8 H LEU 73 - QD ARG 46 far 0 87 0 - 7.6-10.9 H GLU 41 - QD ARG 46 far 0 88 0 - 7.8-8.6 Violated in 15 structures by 0.08 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 1.8-4.1 3.0/3544=65, 3568/2.9=46, 5.0=46, 3566/2.9=45...(22) H ILE 100 - HG3 ARG 103 poor 19 93 20 - 4.3-7.2 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.1-8.9 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.6-11.8 Violated in 6 structures by 0.09 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 2.1-4.4 3565/1.8=79, 3.0/1232=73, 5.0=55, 612/2.5=54...(18) H ARG 123 - HG3 ARG 103 far 0 97 0 - 5.1-8.5 H LEU 118 - HG3 ARG 103 far 0 87 0 - 8.0-11.7 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.4-10.9 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.1-11.5 Violated in 12 structures by 0.07 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 4 out of 7 assignments used, quality = 0.94: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.0-3.8 3562/1.8=79, 4.0/448=64, 5.0=50, 3566/2.9=47...(21) H ILE 100 + HG2 ARG 103 OK 32 93 38 92 4.2-6.3 3.0/3548=62, ~3549=37, ~3455=27, ~3461=18...(10) HH2 TRP 72 + HG LEU 86 OK 26 44 63 94 2.0-7.4 3072/3.0=42, ~3081=34, 3074/3.0=30, ~193=23...(12) HZ2 TRP 72 + HG LEU 86 OK 23 60 43 90 3.7-8.3 193/2.1=38, 3081/2.1=36, ~3072=27, ~3074=19...(11) H ILE 100 - HG2 ARG 123 far 0 87 0 - 5.4-8.2 QE PHE 47 - HG LEU 86 far 0 63 0 - 6.0-9.2 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.4-10.4 Violated in 1 structures by 0.01 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.0-3.6 4043/1.8=73, 3.0/4034=63, 1301=57, 1300/2.5=50...(18) H ARG 123 - HG2 ARG 103 far 0 97 0 - 5.3-8.2 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.0-10.3 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.0-11.6 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.6 4.0=78, 3568/1.8=76, 3562/2.9=40, ~443=39...(24) H ILE 100 - HB3 ARG 103 far 0 100 0 - 5.0-7.3 H ILE 100 - HB2 ARG 124 far 0 45 0 - 5.6-11.4 QE PHE 47 - QB ARG 46 far 0 56 0 - 5.9-8.1 H TRP 72 - QB ARG 46 far 0 55 0 - 7.1-9.0 H ARG 103 - HB2 ARG 124 far 0 46 0 - 7.3-13.4 H GLU 67 - QB ARG 46 far 0 29 0 - 8.4-10.4 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.2-4.2 3569/1.8=75, 4.7=62, 486/3566=59, 3561/3.3=47...(15) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.3-4.0 4.0=95, 1338/1.8=60, 1339/2.5=46, ~573=33...(11) H ARG 124 - HB3 ARG 103 far 0 71 0 - 5.5-9.5 H GLY 121 - HB2 ARG 124 far 0 41 0 - 6.9-9.9 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.3-9.9 H ARG 70 - QB ARG 46 far 0 52 0 - 7.9-9.2 H GLU 41 - QB ARG 46 far 0 53 0 - 8.0-9.5 H LEU 73 - QB ARG 46 far 0 52 0 - 8.4-10.6 H VAL 104 - HB2 ARG 124 far 0 41 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.6 4.0=72, 3566/1.8=70, 3.0/443=66, 486/3569=44...(25) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.9-7.0 Violated in 2 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.2-3.6 3.6/443=66, 4.7=63, 486/3568=61, 3567/1.8=60...(17) H ARG 124 - HB2 ARG 103 far 0 71 0 - 5.0-9.5 H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.7-4.9 3578/2.3=91, 5.3=78, 3.0/3572=62, ~486=49...(18) HA LEU 118 - HA VAL 104 poor 18 73 25 - 5.1-6.6 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.4-10.4 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-3.7 488=100, 1.7/489=97, 2.3/3588=88, 512/3.6=69...(14) HZ PHE 92 - HA VAL 104 poor 20 99 23 89 5.5-7.2 ~3580=58, 182/3590=55, 3919/3941=27, 3914/3938=18 QD PHE 92 - HA VAL 104 far 0 87 0 - 7.6-8.6 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.0-5.2 486/3.0=97, 495/3.6=76, 3.0/3570=73, 6.0=63...(15) H ILE 100 - HA VAL 104 far 0 100 0 - 7.9-8.7 Violated in 7 structures by 0.01 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-4.0 489=100, 1.7/488=81, 2.3/3588=69, 1239/3586=40...(16) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.2-3.9 528=68, 1235/2.3=62, 4.4/3588=47, 509/3.6=40...(10) H SER 111 - HA VAL 104 far 0 60 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 7.2-8.2 H ARG 124 - HA VAL 104 far 0 71 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.2-2.7 728=97, 494/3577=47, 726/1.9=35, 738/3598=34...(13) H GLY 121 - HB VAL 104 far 0 97 0 - 6.9-8.2 H ARG 124 - HB VAL 104 far 0 71 0 - 7.4-10.2 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.1-10.3 H ARG 124 - HB3 PRO 98 far 0 45 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.7-4.1 1219/1.9=88, 494/728=74, 4.4=70, 516/3598=40...(14) H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.8-10.7 Violated in 10 structures by 0.04 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.54: HA ARG 103 + QQG VAL 104 OK 54 93 58 100 4.5-4.9 4.5=65, 3570/2.3=46, 443/5.2=34, 3552/5.4=31...(23) HA LEU 118 - QQG VAL 104 far 6 73 8 - 4.6-6.0 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.7-6.5 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.9-7.6 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.6-11.0 Violated in 20 structures by 0.85 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 92 + QQG VAL 104 OK 95 98 100 97 3.7-4.6 148/3591=76, 2.2/3580=69, 153/3592=53, 1687/1681=19 H LEU 96 + QQG VAL 104 OK 92 99 95 98 4.8-5.6 1188/3591=79, 1189/3592=61, 1183/3596=53, 462/3597=39...(7) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 2.4-4.8 ~489=58, 488/2.3=51, ~3588=48, 512/3.5=37...(12) HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QQG VAL 104 OK 97 100 100 97 2.1-3.4 165/3591=84, 167/3592=65, 2.2/3579=30, 1688/1681=20...(6) QD PHE 50 - QQG VAL 104 far 0 60 0 - 9.0-9.9 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.8-2.2 3.5=100 H GLU 60 - QQG VAL 104 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.8-2.6 3.2=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.3-5.1 H GLY 121 - QQG VAL 104 far 0 100 0 - 5.9-7.1 H GLY 128 - QQG VAL 104 far 0 63 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.99: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.2-4.2 486/3.2=86, 3.0/3578=78, 495/1219=69, 3.6/1586=64...(22) H ILE 100 + QQG VAL 104 OK 56 100 60 93 5.0-5.9 284/3592=47, ~737=36, 6.2/3597=29, 7.4/3596=24...(14) QE PHE 47 - QQG VAL 104 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.2-5.1 489/2.3=83, ~488=64, 1239/3593=62, ~3588=55...(16) H GLN 107 + QQG VAL 104 OK 96 96 100 100 3.6-4.2 528/2.3=86, 1235=61, 509/1219=60, 490/5.6=48...(13) H SER 111 - QQG VAL 104 poor 12 83 60 23 5.3-6.3 1263/1681=13, 8.4/3597=5, 7.5/3595=5, 3702/3594=2 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 5 89 63 8 5.5-6.7 616/3946=7 Violated in 20 structures by 0.93 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 2.7-4.5 3.1/3941=80, 3593/2.3=79, 3.1/3938=68, 1239/489=48...(8) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 125 + HA VAL 104 far 0 63 0 - 8.0-13.2 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.6-9.6 Violated in 20 structures by 4.28 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.5 2.3/489=78, 2.3/488=76, 3936/3941=69, 3934/3938=58...(11) Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 2.3-3.3 3591/1.9=93, 725/728=50, ~3592=44, 3500/3598=40...(8) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.4-5.3 3591/2.3=100, 3589/3.0=87, 725/3.0=78, 1220/3.6=69...(8) Violated in 1 structures by 0.00 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 96 + QQG VAL 104 OK 95 100 100 95 1.7-2.2 3589/1.9=42, 2.1/3592=37, 725/3.2=26, 1220/1219=24...(19) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 2.4-3.6 2.1/3591=94, ~3589=52, 167/3580=39, 3505/3596=35...(17) Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.63: HB3 LEU 118 + QQG VAL 104 OK 63 92 95 72 2.7-4.3 3586/2.3=28, ~3941=21, ~3938=20, 1.8/3595=12...(10) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.5-4.9 Violated in 12 structures by 0.32 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 9 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB3 GLN 101 - QQG VAL 104 far 11 90 13 - 3.1-4.3 HB2 PRO 109 - QQG VAL 104 lone 4 73 33 15 2.7-4.1 3.0/3597=7, 2.3/3595=7, 1684/1681=2 HB2 ARG 103 - QQG VAL 104 far 2 60 3 - 3.6-5.2 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.5-7.7 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.4-8.5 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.8-14.6 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.9-9.9 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 3 out of 10 assignments used, quality = 0.98: QB GLN 105 + QQG VAL 104 OK 97 99 100 98 3.0-3.6 1216/1219=51, 2.5/3601=51, 3600=50, 3604/3.2=33...(12) HG2 PRO 109 + QQG VAL 104 OK 22 100 100 22 2.1-4.0 2.3/3597=12, 1685/1681=5, 159/3580=4, 2.3/3594=3 HB2 LEU 118 + QQG VAL 104 OK 22 85 30 86 2.3-5.0 1.8/3593=66, ~3586=23, ~3941=19, ~3938=18...(9) HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 5.0-6.5 QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.1-6.4 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.7-7.4 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.6-7.7 QB GLN 59 - QQG VAL 104 far 0 99 0 - 7.3-9.3 QB GLU 85 - QQG VAL 104 far 0 81 0 - 7.7-9.2 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.3-9.4 Violated in 1 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLN 101 + QQG VAL 104 OK 97 100 100 97 2.9-4.8 3.8/3597=42, 3503/3591=39, 3504=35, 3505/3592=31...(17) HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 5.2-6.2 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 5.4-7.4 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.5-8.3 Violated in 1 structures by 0.04 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.90: HA GLN 101 + QQG VAL 104 OK 86 87 100 100 1.7-2.1 3598/1.9=56, 738/3.2=46, 3500/3591=44, 516/1219=41...(18) HD3 PRO 109 + QQG VAL 104 OK 26 83 98 33 3.4-4.5 529/1235=13, 2.3/3595=12, 3671/1681=6, 8.4/3609=3 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.86: HA GLN 101 + HB VAL 104 OK 86 87 100 99 2.6-4.2 3597/1.9=67, 738/728=66, 516/3577=48, 3500/3589=46...(11) HD3 PRO 109 - HB VAL 104 far 0 83 0 - 6.3-7.8 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.0-8.2 Violated in 2 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 2 out of 14 assignments used, quality = 0.72: QD1 LEU 93 + QG GLN 105 OK 60 68 95 92 2.0-4.2 1224/2.3=40, 1230/2.3=34, 3273=27, ~1342=24...(9) HB3 LEU 96 + HG2 GLN 101 OK 31 62 50 98 1.8-5.5 1.8/4096=28, 1208/3.5=27, ~4090=25, 3335/3.8=23...(26) QD1 ILE 100 - HG2 GLN 101 poor 20 34 68 86 2.9-4.9 ~3476=37, 2725/3.0=20, 2725/1.8=17, 3512/3.0=17...(14) QD1 ILE 100 - QG GLN 105 far 0 60 0 - 4.5-6.6 QD1 LEU 93 - HG2 GLN 101 far 0 39 0 - 4.5-8.1 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 4.8-7.2 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.0-6.6 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 5.1-9.2 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.5-8.6 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 7.0-9.0 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 7.0-11.3 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.1-9.2 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.0-10.8 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.2-12.7 Violated in 6 structures by 0.12 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 100 96 3.0-3.6 3.5/1216=52, 3595=41, 3.2/3604=38, ~3577=24...(12) QD1 ILE 100 - QB GLN 105 far 0 81 0 - 5.4-6.6 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 6.3-8.4 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.0-10.0 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 7.9-8.8 Violated in 11 structures by 0.06 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.98: QQG VAL 104 + HA GLN 105 OK 98 100 100 98 2.7-3.1 1219/3.0=59, 3595/2.5=46, 4.7=43, ~3577=29...(12) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.8-7.0 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 6.0-6.9 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 7.3-8.7 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.88: H VAL 104 + QB GLN 105 OK 88 89 100 99 4.4-4.8 494/1216=79, 3.2/3600=72, 6.0=34, ~3601=34...(12) Violated in 20 structures by 0.38 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.1-3.6 1215=97, 1216/2.1=85, 3.0/460=64, 1219/5.3=29...(14) H GLN 105 - HG2 GLN 101 far 3 65 5 - 4.5-7.0 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.85: QG GLN 105 + QA GLY 106 OK 85 87 100 98 4.9-5.3 5.5=72, 1215/5.2=58, 460/4.5=53, 2.1/461=29...(7) HG2 GLN 101 - QA GLY 106 far 0 99 0 - 7.5-9.8 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.9-8.5 Violated in 20 structures by 0.22 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 12 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.9-4.9 4003=99, 1324/2.5=94, 1318/2.5=82, 563/4.4=69...(20) HB3 ARG 103 - QA GLY 106 poor 18 73 43 57 5.1-6.4 ~530=35, 5.2/3609=16, 3567/8.1=13, 8.2/461=6 HB3 GLU 125 - QA GLY 121 poor 7 69 43 23 2.8-10.4 1337/8.2=20, 563/4.4=3 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.6-7.4 HB VAL 104 - QA GLY 106 far 0 71 0 - 7.0-7.3 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 7.1-9.4 HB VAL 104 - QA GLY 121 far 0 43 0 - 7.8-9.1 HG LEU 122 - QA GLY 106 far 0 99 0 - 8.0-9.8 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.3-9.4 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.4-9.5 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 8.9-11.0 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 9.5-14.9 Violated in 1 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.6 5.2=100 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.1-9.2 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 8.1-10.2 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.3-11.3 Violated in 20 structures by 0.22 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 10 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 5.0-5.2 1235/2.6=78, 5.9=68, 3601/4.5=67, 1219/5.2=64...(14) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.7-5.3 3995/2.5=93, 2.1/4003=91, 1322/2.5=88, 5.6=80...(22) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.8-5.6 2.1/4003=91, 3991/2.5=88, 5.6=80, ~1324=79...(25) QD1 LEU 122 + QA GLY 106 OK 33 95 83 42 5.3-6.5 1240/506=14, 452/7.3=12, 726/8.1=8, 456/7.7=8...(6) QG2 ILE 100 - QA GLY 121 far 3 55 5 - 5.9-7.4 QD2 LEU 122 - QA GLY 106 lone 3 93 23 12 5.4-8.1 4011/3607=5, ~1235=4, 726/8.1=3 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.4-7.5 QQG VAL 104 - QA GLY 121 far 0 65 0 - 6.6-7.7 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 7.3-7.9 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.9-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 71 87 83 99 3.8-5.7 506=68, 1.7/503=66, ~1232=47, 508/4.4=38...(10) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.8-8.9 H SER 111 - QA GLY 106 far 0 93 0 - 9.9-10.9 H GLN 107 - QA GLY 121 far 0 69 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.9-2.9 2.5=100 H LEU 122 - QA GLY 106 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100 H ARG 124 - QA GLY 121 poor 17 39 45 - 3.9-7.5 H VAL 104 - QA GLY 106 far 0 98 0 - 5.5-6.1 H VAL 104 - QA GLY 121 far 0 66 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.4-4.7 597/2.5=96, 5.1=92, 594/2.5=79, 1494/5.3=58...(11) Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.7-2.7 3935=99, 2.1/3933=70, 3936/2.1=65, ~3934=39...(16) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 2.4-3.3 3933=97, 2.1/3935=74, 3934/2.1=64, ~3936=39...(13) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.4-6.8 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.9-9.1 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.6-10.7 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.68: HD3 PRO 109 + QB GLN 107 OK 68 73 100 93 3.2-5.1 529/3.3=66, 6.6=38, 3670/3935=31, 3.8/468=30...(7) Violated in 1 structures by 0.02 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 + HA ARG 108 far 0 57 0 - 4.6-6.0 QD1 LEU 122 + HA GLN 107 far 0 96 0 - 4.8-6.2 QQG VAL 104 + HA GLN 107 far 0 98 0 - 5.0-5.9 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 5.2-8.4 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 6.2-8.3 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 7.6-8.6 QD1 ILE 100 + HA GLN 107 far 0 100 0 - 8.1-9.4 QD1 ILE 100 + HA ARG 108 far 0 61 0 - 8.9-10.3 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 9.0-10.9 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 9.3-10.6 QQG VAL 104 + HA ALA 61 far 0 93 0 - 9.5-10.8 Violated in 20 structures by 1.16 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.8-3.3 3936=69, 3935/2.1=62, 2.1/3934=54, 1244/2.3=39...(19) QD2 LEU 118 + QG GLN 107 OK 97 97 100 99 2.3-3.3 3934=67, 3933/2.1=57, 2.1/3936=55, ~3935=34...(16) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.7-8.3 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.4-9.3 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 0 63 0 - 5.9-8.1 Violated in 20 structures by 2.49 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.3 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.6-4.0 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.69: H LEU 118 + QB GLN 107 OK 69 89 85 92 4.9-6.7 3921/3935=72, 3916/3933=72, 8239/606=2 H GLU 114 - QB GLN 107 far 0 81 0 - 7.7-9.4 Violated in 20 structures by 0.69 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 69 85 93 87 3.3-4.6 508=46, 1.7/504=38, ~1232=29, 506/4.4=25...(10) H GLN 107 - HA ARG 108 poor 15 60 25 - 4.4-5.1 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 4.8-8.6 H SER 111 - HA ARG 108 far 0 53 0 - 5.4-6.5 H SER 111 - HA GLN 107 far 0 95 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.5-3.4 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 100 1.9-4.0 1232=94, 1233/2.1=73, 491/4.5=35, ~506=25...(15) H SER 111 - QG GLN 107 far 0 81 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 1 assignment used, quality = 0.00: H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.6-11.6 Violated in 20 structures by 5.94 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 5.7-7.2 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 7.5-9.4 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 8.0-11.5 QD1 ILE 100 + QG ARG 108 far 0 100 0 - 9.2-11.1 Violated in 20 structures by 2.27 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 + QG ARG 108 far 11 87 13 - 4.7-8.3 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.4-10.2 HA PRO 112 + QG ARG 108 far 0 96 0 - 9.4-11.8 Violated in 20 structures by 1.85 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-3.4 3.4=100 HA GLN 107 - QG ARG 108 poor 18 97 33 57 3.2-6.1 6.3=23, 3647/2.5=21, 3648/2.5=21, ~468=11 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 + HA ARG 108 far 2 96 3 - 4.6-6.0 QD1 LEU 122 + HA GLN 107 far 0 51 0 - 4.8-6.2 QQG VAL 104 + HA GLN 107 far 0 54 0 - 5.0-5.9 QD2 LEU 122 + HA GLN 107 far 0 49 0 - 5.2-8.4 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 6.2-8.3 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 7.6-8.6 QD1 ILE 100 + HA GLN 107 far 0 60 0 - 8.1-9.4 QD1 ILE 100 + HA ARG 108 far 0 100 0 - 8.9-10.3 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 9.0-10.9 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 9.3-10.6 QQG VAL 104 + HA ALA 61 far 0 67 0 - 9.5-10.8 Violated in 20 structures by 0.68 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 2.1-4.0 1273/1.8=66, 3.0/3644=61, 1274=59, 3.0/3642=58...(9) HA GLN 107 - HD2 ARG 108 far 10 97 10 - 2.5-7.4 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.7-13.0 Violated in 4 structures by 0.02 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.3-4.2 1273=100, 3635/1.8=87, 3.0/3641=70, ~3644=47...(9) HA GLN 107 - HD3 ARG 108 far 10 97 10 - 2.4-7.9 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.9-13.0 Violated in 1 structures by 0.01 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 105 + HD3 ARG 108 far 2 73 3 - 4.8-9.6 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 7.6-11.6 Violated in 20 structures by 3.50 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 105 + HD2 ARG 108 far 0 73 0 - 5.4-8.7 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.5-11.9 Violated in 20 structures by 3.52 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 6.3-8.2 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 7.6-11.1 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 10.0-13.2 Violated in 20 structures by 4.00 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 6.5-9.0 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 7.4-11.3 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 9.8-13.4 Violated in 20 structures by 3.77 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.5-3.7 3.8=94, 1.8/3642=74, ~3644=52, 1273/3.0=51...(7) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-3.8 3.8=94, 1.8/3641=74, 3635/3.0=56, ~1273=33...(7) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.1-12.8 Violated in 4 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.2-4.1 3.8=73, 1.8/3644=67, 1273/3.0=43, ~3642=42...(8) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.3-3.6 3.8=85, 3635/3.0=53, 1.8/3643=47, ~3641=47...(9) QD ARG 46 - HG2 ARG 70 far 0 61 0 - 6.7-13.0 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 6.9-10.8 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 6.3-7.5 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 7.9-9.8 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 8.8-12.3 Violated in 20 structures by 2.73 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 5.6-7.3 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 5.7-10.2 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 6.0-7.7 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 7.5-12.1 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 7.5-10.2 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 8.0-10.2 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 8.2-9.9 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 9.2-12.4 Violated in 20 structures by 1.65 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 63 97 83 79 4.1-5.9 6.6=29, 3648/1.8=29, ~468=16, 8.2/3642=15...(8) Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 57 97 75 79 3.9-5.7 3647/1.8=29, 6.6=27, ~468=15, 8.2/3644=14...(10) Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.4-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 0 85 0 - 9.6-13.2 Violated in 20 structures by 6.78 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD2 ARG 108 far 0 85 0 - 9.7-12.4 Violated in 20 structures by 6.67 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.63: H ARG 74 + HG2 ARG 70 OK 63 79 80 100 3.0-6.1 995/2.5=81, 2604/1.8=67, 314/3.9=64, 2605/3.0=55...(8) Violated in 8 structures by 0.57 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.8-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 2.1-3.0 71=100, 266/2.1=90, ~277=51, 264/2330=48...(7) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 3 assignments used, quality = 0.93: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 71 74 100 97 3.5-4.0 908/2349=52, 909/2330=51, 907/2329=40, 201/207=40...(12) H LEU 93 - HA ALA 61 far 0 70 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.63: H LEU 65 + HA ALA 61 OK 63 63 100 100 3.9-5.2 207=84, 931/2330=57, 5.3/2349=47, 203/5.4=43...(12) H CYS 69 - HA ALA 61 far 0 46 0 - 9.4-11.3 Violated in 8 structures by 0.14 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 2 out of 3 assignments used, quality = 0.96: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.7 2.3=100 HB2 ARG 108 + HD3 PRO 109 OK 39 100 48 82 4.5-4.9 4.8=49, 3644/6.4=20, 7.1/529=14, 6.2/3616=14...(9) HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.8-5.1 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.87: QD1 LEU 118 + HD3 PRO 109 OK 78 83 95 99 3.3-4.8 3940/1.8=62, ~3939=38, 3924/3.6=36, 3681/2.3=33...(20) QD1 LEU 93 + HD3 PRO 109 OK 40 76 65 81 4.0-6.2 3275=51, 3270/2.3=39, ~3266=32, 1257/5.6=4...(6) QD2 LEU 118 - HD3 PRO 109 far 10 100 10 - 4.5-5.5 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 8.6-10.6 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.9-12.5 Violated in 5 structures by 0.01 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.4-4.5 1682/2.3=95, 1686/1.8=90, 3686/3.0=83, 1685/2.3=59...(18) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 5.0-6.8 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.3-7.4 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 6.6-8.4 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 8.1-10.4 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 8.2-9.7 HA ALA 102 + HD3 PRO 109 far 0 99 0 - 9.0-10.7 Violated in 20 structures by 4.76 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.5-4.1 1682/2.3=96, 1686=93, 3686/3.0=84, 3671/1.8=81...(18) HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + HD2 PRO 109 OK 99 100 100 99 3.2-4.3 2.1/3940=53, 3939=47, 3689/3.0=41, 3685/3.0=34...(18) QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 1.9-3.4 3940=63, 3670/1.8=48, 2.1/3939=41, 3924/3.6=35...(21) QD1 LEU 93 - HD2 PRO 109 far 8 76 10 - 4.5-6.6 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.3-10.7 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.9-6.9 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.9-6.9 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.2-7.0 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 9.3-11.1 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 8.4-10.5 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.2-10.1 Violated in 20 structures by 5.05 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HG3 PRO 109 far 2 100 3 - 3.7-6.1 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 5.3-7.9 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 5.8-7.8 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 6.7-9.5 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.4-8.7 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 6 assignments used, quality = 0.95: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 1.9-4.1 3940/2.3=50, 3670/2.3=39, 3931/1.8=31, 3689/2.3=30...(19) QD1 LEU 93 + HG3 PRO 109 OK 50 76 75 88 3.1-5.1 3270=54, 2.1/3266=50, 3275/2.3=39, 3252/1682=11...(6) QD2 LEU 118 + HG3 PRO 109 OK 45 100 45 99 2.6-4.9 3939/2.3=46, 3689/2.3=45, 3685/2.3=36, ~3940=35...(18) QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.6-8.7 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.6-11.7 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 99 3.1-3.8 3689/1.8=54, 3939/3.0=43, 3917/1283=39, ~3924=34...(20) QD1 LEU 118 + HB3 PRO 109 OK 65 65 100 99 3.2-4.1 3940/3.0=36, 3924/2.3=36, 3689/1.8=36, 3670/3.0=35...(19) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.2-8.3 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.8-2.6 1682/2.3=76, 2.9/1283=66, 1684/1.8=57, 1686/3.0=52...(19) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.96: QD2 LEU 118 + HB2 PRO 109 OK 91 97 100 93 1.9-2.6 3685/1.8=28, 3939/3.0=26, 3917/3704=21, ~3924=20...(20) QD1 LEU 118 + HB2 PRO 109 OK 59 65 100 91 1.9-2.7 3940/3.0=23, 3670/3.0=22, 3924/2.3=22, 3681/2.3=20...(20) QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 4.7-11.5 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 6.9-8.6 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 7.9-13.8 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.4-9.4 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 4.7-9.3 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.3-7.2 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 7.2-14.0 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 10.0-11.5 Violated in 20 structures by 2.88 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 7.9-8.6 Violated in 20 structures by 3.26 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 99 + HB3 PRO 126 far 2 76 3 - 4.1-16.4 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 6.2-7.2 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 7.0-17.2 HA PRO 98 + HB3 PRO 126 far 0 93 0 - 8.5-20.0 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.6-10.9 Violated in 20 structures by 2.65 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 99 3.4-3.6 560=93, 2.9/3711=38, 537/553=37, 1254/3.8=24...(14) H GLU 113 - HA PRO 109 far 0 100 0 - 7.2-8.5 Violated in 20 structures by 0.25 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.95: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.4-3.3 4.0=100 H GLU 113 + HB3 PRO 109 OK 64 98 68 97 5.3-6.3 564/1283=69, 550/3740=51, 1270/3686=38, 7.6/1261=28...(7) Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.6-4.1 4.0=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.1-4.9 2.9/1682=88, 3701/2.3=80, 3704/2.3=79, 3.0/3887=58...(24) H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.7-9.1 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.6-12.0 Violated in 1 structures by 0.00 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 6 assignments used, quality = 0.00: H ARG 124 + HG3 PRO 97 far 3 69 5 - 5.0-9.6 H VAL 104 + HG2 PRO 109 far 0 97 0 - 6.5-8.6 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.2-9.0 H ARG 124 + HG3 PRO 98 far 0 67 0 - 9.4-15.1 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.7-12.3 H GLY 121 + HG3 PRO 97 far 0 95 0 - 9.9-10.8 Violated in 20 structures by 1.99 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.1-2.3 1261=100, 553/2.3=92, 1262/2.3=82, 3702/1.8=80...(16) HE21 GLN 107 - HB3 PRO 109 far 3 65 5 - 5.1-10.3 H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.3-3.2 1283=89, 3704/1.8=81, 2.9/3686=71, 573/2.3=67...(23) H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.0 1261/1.8=97, 553/2.3=92, 1262/2.3=82, 537/4.0=79...(13) HE21 GLN 107 - HB2 PRO 109 far 11 65 18 - 3.4-8.7 H GLN 107 - HB2 PRO 109 far 0 100 0 - 5.9-6.8 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.3-3.2 1283=89, 3704/1.8=81, 2.9/3686=71, 573/2.3=67...(23) H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.9-3.9 1283/1.8=74, 573/2.3=46, 2.9/1684=39, 3698/2.3=37...(22) H GLY 128 - HB3 PRO 126 poor 14 78 30 59 2.4-5.5 3152/1.8=50, 7.1=14, ~586=4 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.4-8.8 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.9-10.0 H VAL 104 - HB3 PRO 126 far 0 97 0 - 9.3-17.2 H GLY 121 - HB3 PRO 126 far 0 97 0 - 9.5-16.8 Violated in 5 structures by 0.04 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 1.8-2.6 4.8=86, 1247/2.3=57, 1249/2.3=25, 491/3707=19...(8) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 3.4-4.1 529/1.8=98, 491/3706=78, ~3616=58, 1233/6.6=50...(7) H SER 111 + HD2 PRO 109 OK 95 95 100 100 5.0-5.6 1261/3.0=88, 1262/2.3=88, 553/3.6=82, 3702/3.0=77...(11) HE21 GLN 107 + HD2 PRO 109 OK 35 85 50 83 2.6-7.1 7.3/3706=36, 508/6.8=36, 3915/3939=26, 506/8.4=23...(6) Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.3-4.9 529=97, 491/4.8=75, 3.3/3616=57, 1232/7.2=41...(8) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.1-5.2 1261/3.0=88, 1262/2.3=88, 553/3.6=82, 3702/3.0=77...(11) HE21 GLN 107 + HD3 PRO 109 OK 23 85 30 92 4.4-8.6 3.8/3616=53, 6.6/529=43, 508/6.8=36, 506/8.4=23...(8) Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.6-3.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + HA2 GLY 110 OK 97 100 100 97 4.5-4.7 3693/2.9=77, 553/3.5=54, 5.2=51, 3856/3712=20...(7) Violated in 20 structures by 0.43 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 6 assignments used, quality = 0.89: QB GLU 114 + HA2 GLY 110 OK 82 89 93 100 4.6-6.3 3857/3.5=78, 3856/3711=62, ~1253=52, ~1252=48...(9) HG2 PRO 109 + HA2 GLY 110 OK 41 98 43 99 4.6-6.4 3.8/3711=76, 1254/2.9=62, 6.4=58, ~1256=37...(7) QB GLU 85 - HA2 GLY 110 far 7 68 10 - 5.8-7.4 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.1-10.0 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.5-11.1 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 89 + HA2 GLY 110 OK 83 93 90 99 4.0-5.4 3715/1.8=77, 1264/3.5=72, 1258/2.9=62, 3737/5.0=51...(7) QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 7.2-9.9 Violated in 12 structures by 0.17 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.4-4.8 5.4=100 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.8-9.9 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 89 + HA3 GLY 110 OK 88 93 95 100 2.7-4.5 3713/1.8=81, 1264/3.5=74, 1258/2.9=64, 3737/5.0=53...(7) QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.1-3.3 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.9-2.9 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.2-3.4 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 2.9=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.7-5.1 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.61: HA2 GLY 110 + HB3 SER 111 OK 61 76 100 81 3.9-4.2 5.4/3739=25, 6.3=24, 2.9/3725=22, ~559=21...(10) HA GLU 81 - HB3 SER 111 far 0 98 0 - 5.1-8.8 Violated in 20 structures by 0.19 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.8-3.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 4.0-4.6 550/1.8=93, 545/3.0=66, 549/3733=66, 548=43...(12) H GLY 110 + HB3 SER 111 OK 95 96 100 100 5.0-5.3 2.9/3722=79, 537/3.8=73, 559/3.0=54, 4.0/3739=52...(11) H VAL 88 - HB3 SER 111 far 0 60 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.7-5.7 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.2-4.5 1.8/3734=76, 4.9=57, ~3733=53, ~3732=42...(11) HA GLU 81 - HB2 SER 111 lone 0 100 23 1 3.9-7.4 HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.0-5.6 Violated in 8 structures by 0.07 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.96: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.4 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(15) HA2 GLY 110 + HA SER 111 OK 33 100 35 94 4.6-4.8 5.0=41, 3713/3737=35, 2.9/559=31, 3722/3.0=30...(12) HA GLU 81 - HA SER 111 far 0 93 0 - 4.8-7.8 HA GLU 113 - HA SER 111 far 0 81 0 - 6.8-7.0 HA ARG 66 - HA SER 111 far 0 85 0 - 9.2-11.0 HA LYS 80 - HA SER 111 far 0 60 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 112 + HA SER 111 OK 94 98 100 96 4.4-4.4 3.6/3732=50, 4.8=46, 3.5/545=39, 3.6/3730=36...(8) HA GLN 105 - HA SER 111 far 0 92 0 - 9.3-11.0 HA PHE 92 - HA SER 111 far 0 100 0 - 9.9-11.0 HB3 SER 79 - HA SER 111 far 0 99 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.2-2.6 3.8=88, 1.8/3730=51, 3733/3.0=47, 3734/3.0=47...(15) Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 3.5-3.9 3763/1.8=69, 3732/3.0=63, 4.9=55, ~3728=51...(13) Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 2.1-3.3 3763=87, 1.8/3728=74, 3732/3.0=64, 3733/1.8=61...(11) Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.2-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.2-3.9 550=100, 545/3.0=61, 549/3763=58, 548/1.8=42...(11) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.7-6.4 H VAL 88 - HB2 SER 111 far 0 60 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 89 + HA SER 111 OK 91 92 100 99 1.9-4.1 3193=76, 1264/3.0=59, 3753/3.8=36, 3775/3732=36...(8) QD2 LEU 93 - HA SER 111 far 0 100 0 - 5.7-8.5 Violated in 1 structures by 0.02 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 3 out of 5 assignments used, quality = 0.95: QB GLU 114 + HB3 SER 111 OK 89 95 100 94 2.5-4.3 3857/3.8=78, ~572=37, 3712/3722=29, 6.3/3725=21...(6) HG2 PRO 109 + HB3 SER 111 OK 37 100 38 98 5.0-7.2 2.3/3739=82, ~3740=60, 6.4/3722=44, 1260/3.8=29...(6) QB GLU 85 + HB3 SER 111 OK 23 78 95 30 3.8-6.0 3043/7.3=24, 3784/6.7=8 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.9-7.3 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.94: HB3 PRO 109 + HB3 SER 111 OK 94 99 100 95 4.0-4.8 1261/3.8=69, 5.4/3722=48, 3740/1.8=42, 4.0/3725=28...(6) HB3 GLU 113 - HB3 SER 111 poor 15 73 20 - 5.2-6.5 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.8-7.1 HB2 LYS 80 - HB3 SER 111 far 0 81 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.82: HB3 PRO 109 + HB2 SER 111 OK 82 92 100 89 4.2-5.8 1261/554=70, 3739/1.8=47, 3694/550=22, ~3738=13 QB ARG 66 - HB2 SER 111 far 0 97 0 - 7.0-9.1 HB2 LYS 80 - HB2 SER 111 far 0 100 0 - 7.0-12.9 Violated in 5 structures by 0.19 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.97: HB2 LEU 89 + HA PRO 112 OK 96 100 98 98 4.7-5.5 3.1/3744=88, 3.9/3805=31, 3758/3.6=31, 6.4/3743=29...(7) HG3 GLU 114 + HA PRO 112 OK 29 100 30 96 4.6-6.5 3865/3804=55, 4.9/3803=43, 3863/5.9=40, 6.2/3742=32...(10) HB VAL 119 - HA PRO 112 far 0 100 0 - 7.7-9.7 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 8.2-9.4 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 9.1-10.3 Violated in 11 structures by 0.10 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 115 + HA PRO 112 OK 98 100 100 98 2.2-3.0 1680/3744=55, 1688/111=45, 2.9/3804=43, 1678/3746=30...(15) HG LEU 62 + HA PRO 112 OK 30 99 30 100 3.6-6.2 2.1/3746=49, 2.1/3745=46, ~2265=37, ~8210=37...(22) Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.5-3.9 3796/2.3=80, 3794/2.3=79, 3777/1052=63, 2262/3746=61...(14) QD1 LEU 93 + HA PRO 112 OK 24 60 60 66 3.3-5.8 3299/3804=24, 3296/108=15, 8.3/111=14, 3279=14...(8) QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.5-6.5 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.1-7.1 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 7.7-8.4 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 7.8-10.2 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.86: QD2 LEU 89 + HA PRO 112 OK 86 90 100 95 1.8-2.5 3776/1052=41, 1680/3742=36, 1287/3804=31, 3793/2.3=25...(12) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 5.1-6.0 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.1-9.8 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 2.6-4.6 3792/2.3=81, 2.1/3746=77, 3791/2.3=76, ~2265=59...(25) Violated in 2 structures by 0.01 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 2.1-3.2 2265/2.3=87, 8210/2.3=87, 2.1/3745=70, 166/111=61...(27) QD1 LEU 73 - HA PRO 112 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 3.4-4.0 2265/2.3=84, 8210/2.3=83, 2262/3777=67, 2.1/3748=63...(20) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.34: QD1 LEU 62 + HG3 PRO 112 OK 34 85 40 100 4.4-6.2 2.1/3747=83, 3792/2.3=83, 3791/2.3=78, 3750/1.8=64...(18) Violated in 20 structures by 1.01 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 2.8-3.9 2265/2.3=96, 8210/2.3=96, 3747/1.8=93, 2262/3789=74...(20) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 3.6-5.6 3792/2.3=91, 3791/2.3=90, 3748/1.8=89, 2.1/3749=81...(18) Violated in 6 structures by 0.09 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 1.7-3.0 2265=94, 8210/1.8=94, 2.1/3791=76, 3747/2.3=73...(28) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.7-2.4 2266=100, 2265/1.8=87, 2.1/3792=70, 3747/2.3=63...(24) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 7.3-12.9 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 1.9-4.1 3775/1.8=74, ~3776=63, 3737/3.8=60, 3.1/3754=52...(18) QD2 LEU 93 - HD3 PRO 112 far 5 99 5 - 5.3-8.4 HG LEU 73 - HD3 PRO 112 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.7-2.2 3.1/3753=76, 3774/1.8=76, 1.8/3758=72, ~3776=60...(14) HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 7.2-9.0 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.3-8.9 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 6.7-9.6 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 6.8-9.3 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.1-10.4 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.9 3.0=100 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 5.8-7.3 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.0-6.6 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 7.3-11.8 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 9.4-11.4 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 3.4-3.9 1.8/3754=70, 3.1/3753=68, ~3787=59, ~3774=52...(15) HG3 GLU 114 - HD3 PRO 112 poor 14 87 25 64 5.2-7.9 3863/4.8=43, 3866/5.6=14, 3864/8.2=12, 3866/7.8=8 HG3 GLU 85 - HD3 PRO 112 lone 5 60 70 11 4.6-6.0 ~3784=11 QB GLN 107 - HD3 PRO 112 far 0 97 0 - 9.7-11.6 Violated in 1 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 81 - HD2 PRO 112 lone 0 76 40 1 3.1-5.6 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.5 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 7.3-8.9 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 7.6-10.1 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.2-4.5 3734/1.8=86, 4.9=77, ~3733=64, 3.0/3730=53...(11) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.0-6.7 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 8.9-10.9 Violated in 1 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 2.1-3.3 3734=99, 1.8/3733=80, 3728/1.8=80, 3.0/3732=71...(11) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.7-7.0 HA ARG 108 - HD2 PRO 112 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.2-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.4-4.6 3732/2.3=86, 3767/1.8=68, 5.7=65, 3730/2.3=63...(15) Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-4.6 3732/2.3=95, 3730/2.3=69, 3766/1.8=65, 5.7=62...(16) Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 3.5-3.9 3733=96, 1.8/3734=79, 3.0/3732=70, ~3728=56...(13) HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 8.8-11.2 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.2-10.3 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 4.6-4.9 3733/1.8=79, 1.8/3762=69, 4.9=63, ~3734=56...(12) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 8.3-9.5 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.1-10.3 HB3 SER 79 - HD3 PRO 112 far 0 95 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HB2 GLU 113 + HD2 PRO 112 OK 60 65 100 92 3.9-4.4 1268/549=72, ~3782=20, 8.0=17, ~3801=16...(9) Violated in 0 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 6.8-9.5 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.3-11.0 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-4.0 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 4 85 5 - 4.3-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.1-6.4 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 6.7-10.8 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.3-3.9 3754/1.8=82, 3.1/3775=77, ~3776=63, ~3753=58...(9) HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 6.7-9.0 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.1-9.9 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.1-9.5 Violated in 1 structures by 0.02 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.68: QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 3.2-5.5 3753/1.8=82, ~3776=66, 3737/3732=66, 1264/4.8=55...(13) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.2-9.4 HG LEU 73 - HD2 PRO 112 far 0 100 0 - 9.9-13.2 Violated in 2 structures by 0.05 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.84: QD2 LEU 89 + HG3 PRO 112 OK 84 90 98 96 3.3-4.2 3744/1052=40, ~3753=25, 3793/2.3=25, ~3775=24...(15) QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 4.6-7.4 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 4.9-6.4 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 5.6-7.5 Violated in 18 structures by 0.40 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 1.7-2.8 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2.1/3778=53...(17) QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.0-7.8 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.7-7.9 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.8-9.8 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 1.7-4.3 3149/1.8=91, 2.1/3777=86, ~3789=51, ~3796=49...(13) QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.9-9.8 Violated in 1 structures by 0.00 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 112 far 0 63 0 - 5.2-7.1 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 5.5-7.0 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 7.4-9.2 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 7.4-9.5 Violated in 20 structures by 1.31 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 5 96 5 - 4.3-5.9 HA GLU 81 - HG3 PRO 112 lone 0 76 28 1 3.7-5.5 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 4.8-6.8 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.8-7.9 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 7.3-9.2 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG2 PRO 112 OK 90 96 95 99 4.2-5.9 2.9/3812=48, 8213/3749=37, ~549=35, 3837/3750=34...(16) HA GLU 81 - HG2 PRO 112 lone 1 76 68 1 3.0-5.1 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 5.4-6.9 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 5.6-7.7 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 7.2-9.3 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 85 + HG2 PRO 112 OK 23 81 75 38 3.1-4.8 3043/5.0=20, 3033/3789=19, 3738/6.7=2, ~3758=1 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.8-7.5 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.3-9.2 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 8.0-10.9 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 8.4-11.3 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 8.7-10.2 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 2 85 3 - 3.4-6.9 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 6.3-9.9 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.3-8.0 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 6.1-8.3 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 7.0-10.1 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.2-11.0 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.65: HB3 LEU 89 + HG2 PRO 112 OK 65 71 93 99 3.0-4.5 ~3776=51, 3.9/3811=49, ~3758=38, ~3753=36...(12) HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 6.2-7.6 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.9-10.2 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 8.4-9.9 Violated in 9 structures by 0.22 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 2.5-4.5 3149=99, 3778/1.8=94, 2.1/3789=90, ~3777=76...(12) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 2.2-3.0 3777/1.8=90, 2.1/3149=88, 3796/2.3=77, 3794/2.3=76...(17) QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.2-8.6 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.2-8.5 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.5-9.6 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 112 far 5 92 5 - 5.2-6.6 QD1 LEU 87 + HG2 PRO 112 far 3 60 5 - 4.7-8.6 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 5.8-9.5 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 5.9-7.7 HG LEU 73 + HG2 PRO 112 far 0 76 0 - 9.9-12.4 Violated in 19 structures by 0.66 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 62 + HB3 PRO 112 OK 93 96 98 100 2.5-5.0 2.1/2265=83, 3792/1.8=79, 3745/2.3=62, 3748/2.3=60...(24) Violated in 18 structures by 0.40 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 2.8-4.0 2.1/2266=81, 3791/1.8=69, 3745/2.3=58, 3748/2.3=56...(23) Violated in 1 structures by 0.01 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 89 + HB2 PRO 112 OK 90 90 100 100 2.3-4.1 3776/2.3=84, 3744/2.3=83, 3795/1.8=36, ~3753=33...(16) QD1 LEU 65 + HB2 PRO 112 OK 78 100 100 78 3.6-4.9 2361/2266=56, 3795/1.8=34, 2395/152=23 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 5.3-8.5 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 7.2-11.2 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 1.7-2.1 3796/1.8=76, 3777/2.3=74, 2262/2266=63, 3789/2.3=61...(19) QD1 LEU 93 - HB2 PRO 112 far 2 60 3 - 4.9-7.5 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.0-9.2 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.6-8.5 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.0-8.8 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 8.8-11.9 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 2.1-3.6 3776/2.3=89, 3744/2.3=89, 3793/1.8=44, ~3753=37...(17) QD1 LEU 65 + HB3 PRO 112 OK 87 100 95 92 3.9-5.2 2361/2265=60, 1170/1166=52, 3793/1.8=38, 2395/144=27 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.2-8.0 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.8-2.3 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 2262/2265=60...(21) QD1 LEU 93 - HB3 PRO 112 far 11 60 18 - 3.9-7.4 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.3-8.6 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.3-8.4 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.1-9.0 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 8.2-11.5 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 7.0-10.1 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 7.4-9.3 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 7.5-8.9 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 4.6-7.4 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 5.8-9.3 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 6.1-9.3 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 6.2-8.2 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.0-7.9 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.0-12.5 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 62 - HB3 PRO 112 far 6 60 10 - 4.5-6.8 HA GLU 113 - HB3 PRO 112 far 5 96 5 - 4.1-5.6 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 5.2-7.7 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 5.8-7.7 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.8-9.9 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.0-11.8 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 9.5-11.3 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 90 96 95 100 4.0-5.6 8213/2266=53, 4.9=52, 3837/3792=41, 3782/2.3=32...(17) HA LEU 62 - HB2 PRO 112 poor 14 60 23 - 3.9-5.7 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 5.3-7.2 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 5.6-7.0 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 9.1-10.9 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.3-4.6 535/3.5=85, 534/3804=76, 1279/3744=69, 8217/3746=59...(18) H LEU 118 - HA PRO 112 far 0 90 0 - 7.8-8.5 H ALA 61 - HA PRO 112 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: H ALA 115 + HA PRO 112 OK 98 98 100 100 3.3-3.8 1287/3744=66, 2.9/3742=59, 564/3.5=57, 534/3803=44...(14) Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.97: H LEU 89 + HA PRO 112 OK 84 85 100 99 4.6-5.1 4.7/3744=56, 1129/3.8=51, 3813/1052=49, 3166/3743=44...(10) H ALA 116 + HA PRO 112 OK 80 81 100 99 4.1-4.8 3.6/3742=54, 565/3804=54, 979/3744=49, 544/3.5=45...(13) Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.97: H GLU 114 + HB2 PRO 112 OK 97 99 98 100 5.1-5.9 535/3.7=89, 3803/2.3=57, 6.8=48, 572/6.0=41...(14) H ALA 43 - HB3 PRO 38 poor 18 59 35 84 4.2-8.2 ~1517=55, ~1526=55, 740/8.5=18, 695/8.7=6 H GLN 82 - HB2 PRO 112 far 0 93 0 - 8.6-10.5 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.6-10.4 Violated in 18 structures by 0.17 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.97: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.5-4.3 3.7=100 H VAL 88 + HB3 PRO 112 OK 54 89 70 87 4.9-6.2 4.0/3796=59, 3814/2.3=31, 3.0/3139=22, 3816/3.0=20...(6) H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.4-3.5 3.5=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.3-6.9 H VAL 88 - HA PRO 112 far 0 89 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.1-4.2 3.7=100 H VAL 88 - HB2 PRO 112 far 4 89 5 - 5.1-6.3 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 2.6-4.6 470/2.3=79, 3813/1.8=76, 4.1/3149=67, 1129=60...(9) H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.5-7.9 H LEU 68 - HG2 PRO 112 far 0 100 0 - 9.1-11.4 Violated in 3 structures by 0.08 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 2.1-3.8 549/2.3=84, 5.0=83, 2316/3749=45, 545/3767=44...(19) H VAL 88 - HG2 PRO 112 far 11 89 13 - 4.3-6.5 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.97: H LEU 89 + HG3 PRO 112 OK 97 97 100 100 2.0-4.3 1129/1.8=89, 470/2.3=67, 4.1/3777=65, 3198/3776=62...(10) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.8-8.0 H LEU 68 - HG3 PRO 112 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.99: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.3-4.1 549/2.3=84, 5.0=82, 3812/1.8=78, 3.5/1052=71...(19) H VAL 88 + HG3 PRO 112 OK 83 89 95 99 4.0-5.9 4.0/3777=68, 4.0/3778=59, 365/3813=51, 3808/2.3=28...(9) H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3812/2.3=78, 1268/3771=67, 550/3734=63...(14) H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.1-7.4 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.97: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.9 549/1.8=93, 3812/2.3=82, 5.6=75, 545/3.8=62...(15) H VAL 88 + HD3 PRO 112 OK 60 89 70 97 5.0-6.3 4.7/470=40, 3814/2.3=39, 7.2/3753=31, 405/411=31...(10) H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.7-5.0 3819/1.8=76, 4.9=70, 3.6/1429=65, 535/1266=57...(15) H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.8-9.7 H GLN 82 - HG2 GLU 113 far 0 99 0 - 8.2-10.9 H LEU 118 - HG2 GLU 113 far 0 97 0 - 9.0-9.9 Violated in 20 structures by 0.60 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 2.8-3.9 1266=86, 1267/1.8=81, 1269/3.0=73, 1268/3.0=72...(22) H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 4.4-5.0 3817/1.8=79, 4.9=73, 3.6/1431=72, 4.2/3851=66...(13) H GLN 82 - HG3 GLU 113 far 0 99 0 - 6.5-10.8 H GLU 85 - HG3 GLU 113 far 0 60 0 - 6.6-10.2 H LEU 118 - HG3 GLU 113 far 0 97 0 - 8.8-10.8 Violated in 20 structures by 0.52 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.9-4.6 1267=100, 1266/1.8=84, 1269/3.0=79, 1268/3.0=78...(21) H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.9-11.7 Violated in 2 structures by 0.05 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 2.9=100 H VAL 88 - HA ARG 66 far 5 46 10 - 3.8-6.0 H GLU 113 - HA ARG 66 far 0 49 0 - 7.7-9.2 H VAL 88 - HA GLU 113 far 0 89 0 - 9.2-10.2 H GLY 110 - HA GLU 113 far 0 73 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.5 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 7.4-8.0 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.4-11.7 H GLN 82 - HA ARG 66 far 0 49 0 - 8.1-10.4 H GLN 82 - HA GLU 113 far 0 93 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.71: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.3-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 33 34 100 98 2.9-5.2 316/8234=50, 91/8158=34, 311/2541=33, 2550/2546=32...(16) HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 7.0-12.8 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 8.0-11.4 H GLU 67 - HA GLU 113 far 0 99 0 - 8.7-10.4 QE PHE 47 - HA GLU 113 far 0 71 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.89: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.4-4.0 2.9/3842=73, 565/567=50, 544/2.9=41, 975=38...(15) H LEU 68 + HA ARG 66 OK 47 49 98 97 4.1-4.9 217/3.6=62, 959/8158=46, 973/5.3=37, 6.5=25...(13) H LEU 89 - HA ARG 66 far 0 43 0 - 5.2-7.2 H LEU 89 - HA GLU 113 far 0 85 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 37 0 - 6.6-9.4 H ARG 66 - HA GLU 113 far 0 98 0 - 6.7-8.0 H GLU 81 - HA GLU 113 far 0 76 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 9 assignments used, quality = 0.87: H GLU 114 + HB3 GLU 113 OK 75 76 100 99 2.9-3.7 4.2=72, 536/1269=47, 3817/3.0=46, 3819/3.0=45...(12) H GLN 82 + HB3 GLU 81 OK 46 47 100 99 3.1-3.9 1058/2.9=57, 2922/1.8=55, 4.6=55, 335/4.0=48...(12) H GLU 114 - HB3 GLU 81 far 0 30 0 - 5.0-8.6 H GLU 85 - HB3 GLU 81 far 0 33 0 - 5.1-6.2 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 7.0-11.0 H GLU 85 - HB3 GLU 113 far 0 83 0 - 7.2-10.6 H LEU 118 - HB3 GLU 113 far 0 85 0 - 8.1-8.9 H GLN 82 - HB3 GLU 113 far 0 100 0 - 8.2-11.4 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.4-3.6 1269=95, 1268/1.8=88, 1267/3.0=59, 1266/3.0=56...(23) H GLU 113 - HB3 GLU 81 far 6 46 13 - 4.1-7.5 H GLY 110 - HB3 GLU 81 far 0 39 0 - 8.4-12.4 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.7-10.0 H VAL 88 - HB3 GLU 113 far 0 68 0 - 8.8-11.7 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.97: H GLU 114 + HB2 GLU 113 OK 92 93 100 99 2.7-3.3 4.2=65, 1280/1.8=56, 3817/3.0=45, 3819/3.0=44...(14) H GLN 82 + HB2 GLU 81 OK 64 65 100 99 4.2-4.4 1062/1.8=77, 1058/2.9=53, 4.6=50, 339/4.0=44...(12) H GLU 114 - HB2 GLU 81 far 0 57 0 - 4.7-8.3 H GLU 85 - HB2 GLU 81 far 0 33 0 - 5.2-6.1 H GLU 85 - HB2 GLU 113 far 0 60 0 - 6.7-9.0 H GLN 82 - HB2 GLU 113 far 0 99 0 - 6.8-9.9 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.5 1269/1.8=84, 4.0=83, 1267/3.0=56, 1266/3.0=53...(22) H GLU 113 - HB2 GLU 81 far 6 57 10 - 3.5-6.6 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.7-9.5 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.7-9.3 H GLY 110 - HB2 GLU 81 far 0 42 0 - 8.9-12.9 H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 4.0=96, 1050/1.8=86, 1051/2.9=59, 335/4.6=39...(17) H GLU 81 - HB3 GLU 113 far 0 92 0 - 6.6-10.0 H ARG 66 - HB3 GLU 113 far 0 89 0 - 6.7-9.7 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.7-12.0 H GLU 81 - HB2 ARG 74 far 0 64 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.8-3.6 4.0=95, 3830/1.8=72, 1051/2.9=49, 335/4.6=32...(16) H GLU 81 - HB2 GLU 113 far 0 76 0 - 5.3-8.6 H ARG 66 - HB2 GLU 81 far 0 63 0 - 7.4-10.6 H ARG 66 - HB2 GLU 113 far 0 98 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HG2 GLU 113 OK 99 99 100 100 2.0-4.7 2.1/8211=90, 3835/1.8=85, 2276=84, 2.1/3840=74...(18) Violated in 1 structures by 0.01 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 GLU 113 OK 100 100 100 100 3.5-4.4 8211=96, 3834/1.8=82, 2.1/3832=82, 8213/3.9=81...(18) QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 62 + HG3 GLU 113 OK 92 95 98 100 3.6-5.6 2.1/3835=85, 8211/1.8=83, 8156/1431=74, ~2276=66...(17) QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 8.4-11.8 Violated in 6 structures by 0.17 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.71: QD1 LEU 62 + HG3 GLU 113 OK 71 89 80 100 3.3-5.7 2276/1.8=73, 3837/1431=66, 2.1/3834=65, ~8211=61...(17) Violated in 12 structures by 0.47 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 100 100 100 100 2.8-4.2 2.1/3837=79, 8208/3842=64, 8213=62, 2316/2.9=54...(22) QD2 LEU 62 - HA ARG 66 poor 14 57 25 - 4.9-5.8 QD1 LEU 73 - HA ARG 66 poor 12 54 23 - 4.7-6.5 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 7.1-11.1 Violated in 1 structures by 0.01 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 113 OK 99 99 100 100 1.6-3.5 2.1/8156=65, 1619/1623=65, 8304=51, 1274/2.9=47...(22) QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 4.1-4.7 3839/1.8=84, 3842/1429=80, 8208/8211=68, 8301/3832=61...(7) Violated in 2 structures by 0.02 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.22: QB ALA 116 + HG3 GLU 113 OK 22 100 23 99 4.5-6.0 3842/1431=73, 3838/1.8=66, 1619/3835=58, 1663/1267=53...(7) Violated in 20 structures by 1.01 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.70: HG LEU 62 + HG2 GLU 113 OK 70 99 70 100 3.1-6.6 2.1/8211=91, 2.1/3832=79, ~3835=65, ~3834=60...(10) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.6-7.0 Violated in 9 structures by 0.67 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.42: QB ALA 63 + HG2 GLU 113 OK 42 100 58 73 4.4-6.2 5.9/8211=41, 5.9/3832=36, 6.8/3840=29 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 6.3-7.6 Violated in 19 structures by 0.82 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 99 2.5-3.3 1623=86, 8301/3837=41, 1285/567=35, 8208/8156=34...(12) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.6-10.9 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 7.5-9.7 QB ALA 116 - HA ARG 66 far 0 49 0 - 8.8-9.7 QG2 THR 56 - HA GLU 113 far 0 78 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.8-3.4 8234=97, 2425/2.5=51, 944/3.0=44, 3144/3.4=44...(22) QG2 VAL 88 - HA GLU 113 far 0 97 0 - 5.7-7.3 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.9-7.8 Violated in 1 structures by 0.03 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.86: QG1 VAL 88 + HA GLU 113 OK 66 100 68 97 4.4-5.4 2262/8156=56, 2270/3837=51, 3796/4.9=39, 3794/4.9=38...(10) QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 3.3-4.0 2.1/8234=92, 3147/2.5=83, 945/3.0=63, 8198/3.4=60...(24) QD2 LEU 86 - HA ARG 66 far 0 46 0 - 5.4-7.9 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.7-7.1 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.0-7.8 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 7.0-9.6 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 9.1-9.9 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.5-12.2 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 5.9-10.7 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 6.9-10.6 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.1-10.0 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 8.1-12.5 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.5-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 14 22 63 - 3.0-6.2 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 4.8-9.0 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 5.4-9.2 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 5.9-9.5 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 6.1-9.3 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 9 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.4-3.0 2.9=100 HG3 GLU 113 - HB3 GLU 81 far 2 45 5 - 3.1-7.6 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.8-7.6 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 5.3-10.1 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.0-8.2 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.8-9.2 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 8.4-12.7 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 - HG3 GLU 113 far 4 83 5 - 3.1-7.6 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 4.7-8.1 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 6.8-9.2 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 8.6-10.6 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=98, 3.0/1431=40, 1268/1267=29, ~1429=20...(7) HB2 GLU 81 - HG3 GLU 113 lone 0 97 23 0 2.6-6.6 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 8.0-11.9 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.2-7.0 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 4.8-9.0 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 6.3-7.7 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 7.1-9.2 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.6-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 2 97 3 - 4.0-7.3 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 9.5-12.1 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 9.9-11.4 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 14 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-2.9 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 4.0-4.8 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 4.1-5.6 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 5.2-7.7 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 6.1-9.8 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 6.7-7.9 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.7-8.5 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 7.4-10.6 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.6-8.0 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 7.9-10.6 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.1-9.7 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 8.6-11.1 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 9.0-12.0 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 GLU 125 - QB GLU 99 far 7 48 15 - 2.0-10.8 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 3.4-9.6 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 3.6-7.1 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 3.9-7.3 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.4-6.5 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.7-7.8 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 6.6-8.9 HG LEU 122 - QB GLU 99 far 0 49 0 - 7.5-9.3 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 8.5-9.8 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 8.7-11.9 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.8-9.5 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 99 2.1-4.5 553/3857=59, 3867/2.5=59, 3862/2.5=56, 573/3859=52...(11) Violated in 3 structures by 0.02 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.97: H SER 111 + QB GLU 114 OK 97 100 98 99 2.7-4.4 1260=66, 1259/2.5=49, 563/1277=45, 3863/2.5=43...(15) H GLN 107 - QB GLU 114 far 0 98 0 - 8.1-9.8 Violated in 6 structures by 0.22 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.9 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.7-5.7 H GLN 82 - QB GLU 114 far 0 90 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.5-3.5 1282=80, 534/1277=62, 1281/2.5=52, 3865/2.5=48...(21) H GLY 121 - QB GLU 114 far 0 83 0 - 8.7-10.2 H VAL 104 - QB GLU 114 far 0 83 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.5-4.8 3874/2.5=95, 565/3859=88, 533/1292=79, 1691/5.0=64...(13) H LEU 89 - QB GLU 114 far 0 100 0 - 8.7-10.0 H GLN 59 - QB GLU 114 far 0 92 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.90: H GLU 113 + QB GLU 114 OK 80 100 80 100 4.1-5.0 535/1277=66, 3875/2.5=56, 564/3859=52, 544/3860=31...(17) H GLY 110 + QB GLU 114 OK 49 95 53 99 4.2-6.1 537/3857=63, 3693/3856=54, 1253/2.5=53, 1252/2.5=45...(12) Violated in 13 structures by 0.22 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.6-5.3 3867/1.8=83, 3856/2.5=82, 553/3863=60, 573/3865=56...(7) HA PRO 126 - QG GLU 54 far 0 64 0 - 6.9-14.9 HB2 SER 79 - HG3 GLU 114 far 0 85 0 - 9.5-17.3 Violated in 5 structures by 0.06 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.5-4.1 3857/2.5=87, 1259/1.8=85, 566/3865=54, 563/3864=53...(13) H GLN 107 - HG3 GLU 114 far 0 98 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.7-3.9 1276/1.8=84, 1277/2.5=82, 3.0/502=68, 534/3865=50...(16) H LEU 118 - HG3 GLU 114 poor 15 99 23 68 4.4-7.8 574/1291=39, 3916/3876=27, 586/6.9=13, 4.8/3876=9 H ARG 123 - QG GLU 54 far 0 60 0 - 5.7-8.9 H GLN 82 - HG3 GLU 114 far 0 89 0 - 8.5-14.6 Violated in 5 structures by 0.02 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.2-4.1 1281/1.8=82, 3859/2.5=81, 3.6/502=70, 4.9=66...(22) H GLY 121 - QG GLU 54 far 0 83 0 - 8.1-10.8 H GLY 128 - QG GLU 54 far 0 99 0 - 8.6-18.7 H VAL 104 - QG GLU 54 far 0 83 0 - 8.9-11.7 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.1-12.8 H VAL 104 - HG3 GLU 114 far 0 81 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.90: H GLY 110 + HG3 GLU 114 OK 72 93 78 100 4.2-6.5 1253=72, 1252/1.8=67, 537/3863=62, 3693/3862=59...(10) H GLU 113 + HG3 GLU 114 OK 64 99 65 100 3.4-6.2 535/3864=64, 3875/502=63, 564/3865=57, 3861/2.5=51...(16) Violated in 5 structures by 0.07 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HG2 GLU 114 OK 100 100 100 100 2.4-4.4 3856/2.5=78, 3862/1.8=75, 553/1259=60, 573/3870=54...(6) HB2 SER 79 - HG2 GLU 114 far 0 85 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.3-3.5 1259=100, 3857/2.5=89, 3863/1.8=81, 541/3869=65...(10) H GLN 107 - HG2 GLU 114 far 0 98 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.7-3.5 1276=74, 1277/2.5=69, 3.0/504=58, 3864/1.8=53...(16) H LEU 118 - HG2 GLU 114 far 0 98 0 - 6.1-7.9 H GLN 82 - HG2 GLU 114 far 0 99 0 - 8.4-13.2 Violated in 5 structures by 0.02 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.0-4.5 1281=92, 3859/2.5=80, 3865/1.8=75, 534/3869=73...(19) Violated in 5 structures by 0.03 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.96: H GLU 113 + HG2 GLU 114 OK 82 95 88 100 3.4-5.5 536/3869=70, 3875/504=64, 564/3870=54, 3861/2.5=47...(14) H GLY 110 + HG2 GLU 114 OK 75 76 100 99 3.9-5.3 1253/1.8=61, 3.6/3867=58, 537/1259=57, 1252=56...(9) Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.5-5.3 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.5 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.8-10.0 H GLN 91 - HA TYR 52 far 0 52 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.97: H ALA 116 + HA GLU 114 OK 97 100 100 97 3.7-4.0 565/3.6=53, 962=41, 533/577=38, 3860/2.5=34...(12) H GLN 59 - HA TYR 52 far 0 58 0 - 7.9-8.5 H GLN 59 - HA GLU 114 far 0 92 0 - 8.3-9.7 Violated in 20 structures by 0.21 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 5.0-5.2 536/3.0=75, 564/3.6=57, 544/3874=46, 3861/2.5=43...(15) H GLY 110 - HA GLU 114 far 0 76 0 - 7.3-8.3 Violated in 20 structures by 0.71 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 12 assignments used, quality = 0.42: QD2 LEU 118 + HG3 GLU 114 OK 42 98 45 96 1.9-5.6 3879/1.8=67, 3882/502=32, 3917/3865=32, 3880/2.5=31...(11) QD1 LEU 118 - HG3 GLU 114 poor 20 68 35 83 1.9-6.9 ~3879=41, 3924/3862=19, ~3880=19, 3880/2.5=18...(10) QG2 ILE 100 - QG GLU 54 poor 16 98 53 30 2.7-5.4 237/2190=20, 1614/3380=8, 3412/2188=5 QD1 ILE 100 - QG GLU 54 far 2 66 3 - 4.2-7.2 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.1-9.0 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.1-9.5 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 7.0-8.9 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.6-11.4 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 9.2-14.0 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.4-12.5 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.5-11.5 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.8-12.0 Violated in 13 structures by 0.89 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 10 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 5.6-7.6 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 6.9-13.6 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.3-10.7 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 8.0-11.6 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 8.0-13.0 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 8.9-12.7 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 8.9-13.3 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.5-12.0 QG GLN 105 - QG GLU 54 far 0 98 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.8-8.2 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.8-9.9 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 8.0-11.7 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.43: QD2 LEU 118 + HG2 GLU 114 OK 43 98 45 97 3.3-5.4 3876/1.8=44, 1278/3869=38, 3917/3870=37, 3882/504=35...(12) QD1 LEU 118 - HG2 GLU 114 poor 17 68 25 - 3.3-6.6 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.7-8.7 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 6.9-8.6 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 9.3-11.0 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 9.8-13.3 Violated in 14 structures by 0.69 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 95 98 98 100 2.7-3.9 3879/2.5=76, 3917/3859=53, 1278/3.4=51, 3882/2.5=50...(15) QD1 LEU 118 + QB GLU 114 OK 56 68 83 99 3.6-5.4 ~3879=47, ~3882=45, 2.1/3932=33, 3924/3856=32...(16) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 6.1-8.1 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.2-8.0 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 8.4-9.7 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.9-7.5 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 7.4-8.6 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 9.0-10.6 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 9.2-10.7 Violated in 20 structures by 2.35 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.59: QD2 LEU 118 + HA GLU 114 OK 59 63 98 96 3.6-4.0 1278/3.0=48, 3879/504=41, 3917/3.6=33, 1681/4.9=29...(11) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.4-7.0 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.8-8.2 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 7.6-9.0 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.9-8.6 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 8.2-9.1 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.3-9.0 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.4-9.2 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.2-14.1 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + HA ALA 116 OK 97 98 100 99 2.8-3.6 3959=56, 2.1/1759=41, 807/624=39, 174/117=38...(16) QG1 VAL 119 + HA ALA 115 OK 84 92 100 92 3.3-4.2 3959=41, 8239/586=28, 3969/584=27, 6.2/3942=18...(12) QG2 VAL 88 - HA ALA 116 far 0 98 0 - 8.6-10.0 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 91 92 100 99 1.8-2.6 2.1/3942=55, 3937=45, 1681/2.1=44, 3917/3.0=41...(23) QD1 LEU 118 + HA ALA 115 OK 60 61 100 99 1.7-2.1 3942=56, 2.1/3937=37, 2.1/3888=30, 3.1/8118=27...(22) QD2 LEU 118 - HA ALA 116 far 0 98 0 - 4.6-5.6 QD1 LEU 93 - HA ALA 115 far 0 53 0 - 4.7-6.8 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.8-5.5 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 5.1-5.7 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 5.9-6.7 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 6.0-8.4 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 6.1-8.6 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 6.8-7.6 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 7.5-8.4 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.8-8.6 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 8.8-10.0 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 2.3-4.4 1619/2.1=95, 978/3.0=68, ~8208=66, ~1618=66...(21) QD1 LEU 62 + HA ALA 115 OK 29 84 35 100 4.3-6.7 8310/3.0=64, 978/3.6=61, 1619/5.0=55, ~1678=54...(14) Violated in 0 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA ALA 116 OK 97 97 100 100 4.7-5.2 8208/2.1=90, ~1619=85, ~8301=83, 977/3.0=70...(15) QD2 LEU 62 - HA ALA 115 far 2 89 3 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 2 out of 11 assignments used, quality = 0.99: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.1-4.7 1682/2.1=76, 3698/3.0=44, ~3686=42, ~1686=38...(20) HB2 LEU 62 + HA ALA 116 OK 37 94 40 99 3.7-5.6 ~8139=53, ~1619=39, ~8301=38, ~8208=37...(15) HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.6-8.7 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.6-8.6 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.1-9.2 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.8-9.2 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.8-11.9 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.2-9.2 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.1-10.4 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.6-12.7 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.7-13.1 Violated in 8 structures by 0.09 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 16 assignments used, quality = 0.96: HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.8-2.2 2.1/3942=79, 2.1/3937=64, 3913/3.0=43, 3912/586=35...(16) HG LEU 118 + HA ALA 116 OK 56 84 73 92 4.3-4.8 1293/3.6=43, 974/3.0=37, 171/117=34, 3913/6.4=17...(11) QB ALA 61 - HA ALA 116 far 0 61 0 - 5.7-6.6 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.5-9.2 HG LEU 122 - HA ALA 115 far 0 92 0 - 6.8-8.3 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.8-8.0 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.9-8.9 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.0-8.0 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 7.1-10.1 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.3-8.2 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.6-8.2 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 8.1-11.2 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 8.6-9.6 QB ALA 61 - HA ALA 115 far 0 68 0 - 9.1-10.3 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.7-12.7 HB3 GLU 81 - HA ALA 115 far 0 83 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 12 assignments used, quality = 0.98: HB3 PRO 58 + HA ALA 116 OK 81 82 100 99 1.9-3.4 2138/2.1=55, 1.8/2136=46, 2.3/3890=39, ~1621=34...(17) HG2 PRO 109 + HA ALA 115 OK 75 92 83 99 2.4-5.0 1.8/3887=41, ~1682=39, ~3686=30, ~1686=27...(21) QB GLU 114 + HA ALA 115 OK 46 76 65 94 3.7-4.7 1282/3.0=45, 5.6=24, ~1281=21, ~3870=21...(14) QB GLN 59 - HA ALA 116 far 0 77 0 - 4.7-6.6 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.6-7.5 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.7-7.8 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.8-7.2 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.8-8.8 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.4-8.0 QB GLN 59 - HA ALA 115 far 0 85 0 - 7.8-10.2 QB GLN 105 - HA ALA 115 far 0 100 0 - 8.1-9.2 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 9 assignments used, quality = 0.99: HG2 PRO 58 + HA ALA 116 OK 98 100 100 98 3.0-4.4 1621/2.1=54, 2.3/2136=50, ~2138=36, ~2132=32...(14) HG3 GLU 114 + HA ALA 115 OK 35 92 40 97 2.8-6.3 3865/3.0=45, ~1281=31, ~3870=30, 502/5.4=27...(15) HB VAL 119 - HA ALA 116 far 17 98 18 - 2.4-4.9 HB VAL 119 - HA ALA 115 far 0 92 0 - 5.1-7.4 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.7-8.7 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.1-7.9 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.5-10.1 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.9-10.2 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 9.5-10.6 Violated in 6 structures by 0.07 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 8 assignments used, quality = 1.00: HZ PHE 92 + HA ALA 116 OK 95 96 100 100 1.9-3.2 117=69, 176/2.1=66, 168/2136=40, ~162=40...(19) HE22 GLN 59 + HA ALA 116 OK 91 97 95 98 3.4-5.9 856/2.1=67, ~850=47, ~1658=42, 855/4.9=28...(13) QD PHE 92 + HA ALA 116 OK 59 93 65 98 3.7-5.1 ~162=40, 3.8/117=37, ~1657=37, 2.2/3893=31...(16) HZ PHE 92 + HA ALA 115 OK 52 88 60 98 3.6-5.5 178/2.1=46, ~1688=41, ~180=34, 176/5.0=31...(14) HE22 GLN 107 - HA ALA 115 far 5 95 5 - 3.3-8.0 QD PHE 92 - HA ALA 115 far 0 86 0 - 5.4-6.3 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.5-10.3 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.0-3.4 1657/2.1=71, 2.2/117=63, ~176=50, 130/3.6=42...(19) QE PHE 92 + HA ALA 115 OK 74 75 100 99 3.6-4.4 180/2.1=57, ~1687=52, ~145=40, 1657/5.0=38...(13) QD PHE 50 - HA ALA 116 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.5 3.6=100 H GLN 59 - HA ALA 116 far 11 89 13 - 4.2-5.1 H GLN 59 - HA ALA 115 far 0 81 0 - 8.7-9.7 H LEU 89 - HA ALA 115 far 0 95 0 - 9.6-10.5 H GLN 101 - HA ALA 116 far 0 97 0 - 9.8-10.5 H LEU 89 - HA ALA 116 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.98: H LEU 118 + HA ALA 115 OK 96 97 100 99 3.2-3.5 586=75, 3921/3942=42, 3916/3937=37, 531/584=35...(13) H LEU 118 + HA ALA 116 OK 61 89 70 97 4.0-5.0 574/3.6=65, 1304/4.9=40, 531/584=29, 586/5.4=25...(12) H GLU 114 - HA ALA 115 far 0 99 0 - 5.0-5.2 H GLU 114 - HA ALA 116 far 0 93 0 - 6.6-6.8 H ARG 123 - HA ALA 116 far 0 79 0 - 8.0-9.0 H ARG 123 - HA ALA 115 far 0 87 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.9 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.0-5.3 H GLY 121 - HA ALA 116 far 0 91 0 - 6.3-7.3 H VAL 104 - HA ALA 115 far 0 97 0 - 6.9-8.2 H GLY 121 - HA ALA 115 far 0 97 0 - 7.3-8.1 H VAL 104 - HA ALA 116 far 0 91 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 1624=91, 1294/3.0=78, 856/868=42, ~1693=39...(10) QG2 THR 56 + HA GLU 53 OK 64 70 100 92 3.9-4.6 ~2101=33, 1766/96=28, 704=27, 1767/3.0=23...(12) QG2 THR 56 - HA ALA 117 far 0 73 0 - 9.6-10.9 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.7 3.0=100 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.4-8.9 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.4-8.4 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.0-10.4 HB VAL 104 - HA ALA 117 far 0 97 0 - 8.4-9.6 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.9-10.0 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.59: HB3 ASP 120 + HA ALA 117 OK 59 60 100 98 2.8-4.1 1.8/3900=77, 1485=58, 4.0/625=39, ~1490=37...(7) HG2 GLN 64 - HA GLU 53 far 0 75 0 - 8.6-11.4 Violated in 2 structures by 0.03 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 2.3-3.7 1492=91, 1.8/1485=70, 1490/2.1=48, 1496/625=41...(9) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.5-4.9 Violated in 1 structures by 0.01 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.87: HB3 ASP 120 + QB ALA 117 OK 72 78 93 100 4.2-5.2 3899/2.1=80, 1.8/1490=70, 1487=70, ~3900=58...(9) HG2 GLN 64 + QB ALA 63 OK 52 54 100 98 2.9-4.1 2339/3.6=59, 895/2.9=42, 1337/5.0=39, 3.5/917=30...(9) HB3 ASP 120 - QB ALA 63 far 0 43 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 61 - HA GLU 53 far 0 67 0 - 6.9-7.5 H ALA 61 - HA ALA 117 far 0 71 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 71 + QB ALA 63 far 0 61 0 - 8.9-12.8 Violated in 20 structures by 7.35 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.99: H ALA 55 + HA GLU 53 OK 89 100 100 89 3.3-3.5 810/3.0=32, 4.6/718=29, 156=22, 808/5.3=22...(11) H ASP 120 + HA ALA 117 OK 88 96 100 91 3.4-3.8 625=54, 1494/1485=44, 1496/1492=42, 624/5.4=20...(8) Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.76: H GLY 121 + HB2 LEU 118 OK 76 87 90 98 5.0-5.7 1857/3.0=78, 3909/1.8=49, 1320/5.8=32, 621/6.0=32...(8) H VAL 104 - HB2 LEU 118 far 13 87 15 - 4.8-7.6 H ALA 115 - HB2 LEU 118 far 0 100 0 - 6.4-7.2 Violated in 20 structures by 0.69 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: Violated in 20 structures by 2.79 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.93: H GLY 121 + HB3 LEU 118 OK 84 87 98 99 4.9-5.5 3907/1.8=79, 1857/3.0=78, 1318/4017=38, 1320/5.8=32...(8) H VAL 104 + HB3 LEU 118 OK 53 87 63 98 5.1-6.9 3.2/3593=77, 3.0/3586=65, ~3941=40, ~3938=38...(6) H ARG 70 -?HB3 LEU 73 poor 16 47 35 - 4.5-8.1 H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.9-7.3 Violated in 10 structures by 0.10 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 108 + HG LEU 118 far 0 87 0 - 7.5-8.6 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.8-10.3 HA LEU 122 + HG LEU 118 far 0 95 0 - 8.3-8.9 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.2-10.7 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 9.4-10.1 Violated in 20 structures by 2.53 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 6.3-6.9 Violated in 20 structures by 2.62 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.7-1.8 3916/2.1=71, 3921/2.1=67, 1303/3.0=59, 3.0/888=51...(19) H GLU 114 - HG LEU 118 far 0 97 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 4.3-4.7 3917/2.1=82, 565/974=68, ~3942=50, ~3937=46...(14) H GLY 121 - HG LEU 118 far 0 97 0 - 5.5-6.1 H VAL 104 - HG LEU 118 far 0 97 0 - 6.5-7.5 Violated in 18 structures by 0.09 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.85: HE22 GLN 107 + QD2 LEU 118 OK 77 100 78 100 2.5-6.1 1244/2.1=90, 2.3/3934=89, 3.8/3933=71, ~3936=59...(11) HZ PHE 92 + QD2 LEU 118 OK 32 99 33 99 2.9-6.6 171/2.1=83, 174/6.2=37, 181/6.2=36, 178/1681=31...(11) HE22 GLN 59 - QD2 LEU 118 far 5 93 5 - 5.4-9.1 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 5.6-7.4 Violated in 16 structures by 0.26 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.69: HE21 GLN 107 + QD2 LEU 118 OK 50 100 50 100 1.9-6.5 2.3/3934=85, 3.8/3933=66, ~1244=61, ~3936=55...(14) H SER 111 + QD2 LEU 118 OK 38 65 60 96 5.0-5.6 566/3917=38, 1259/3879=36, 563/1278=30, 1265=28...(14) H GLN 107 - QD2 LEU 118 far 15 85 18 - 4.7-6.0 Violated in 11 structures by 0.22 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-2.4 3.0/887=69, 3921/2.1=64, 3912/2.1=64, 1303/3.1=54...(17) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.3-4.1 3.0/3937=65, 3913/2.1=61, 1286=54, 534/1278=45...(25) H VAL 104 - QD2 LEU 118 far 2 97 3 - 4.3-7.6 H GLY 121 - QD2 LEU 118 far 2 97 3 - 4.9-6.1 Violated in 1 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.0-4.3 2.3/3936=96, 3.8/3935=83, ~3934=70, 488/3941=68...(15) HZ PHE 92 + QD1 LEU 118 OK 98 99 100 100 3.6-5.7 171/2.1=92, 174/6.2=46, 181/6.2=45, 627/5.0=35...(13) QD PHE 92 + QD1 LEU 118 OK 34 87 58 68 5.4-6.3 151/6.2=38, 3976/6.2=16, 145/8.5=13, 148/8292=12...(7) HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.9-4.9 2.3/3936=89, 3.8/3935=72, 489/3941=60, ~3934=59...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.3-4.4 3.3/3935=81, 1232/3936=60, ~3933=47, 528/3941=38...(9) H SER 111 + QD1 LEU 118 OK 46 65 78 91 4.8-6.0 553/3924=36, 3915/2.1=34, 1265=23, 566/3922=20...(13) Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 2.9-3.5 3916/2.1=72, 3912/2.1=69, 1303/3.1=58, 3.0/886=58...(18) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.98: H ALA 115 + QD1 LEU 118 OK 90 90 100 100 3.5-4.4 3.0/3942=74, 3917/2.1=70, 3913/2.1=60, ~3937=38...(25) H VAL 104 + QD1 LEU 118 OK 78 100 85 92 3.9-5.1 3.0/3941=67, ~3938=37, ~3593=25, ~3586=24...(8) H GLY 121 - QD1 LEU 118 far 0 100 0 - 5.7-6.5 Violated in 1 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 7.2-8.2 H LEU 62 + QD1 LEU 118 far 0 97 0 - 9.3-10.5 Violated in 20 structures by 3.02 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 109 + QD1 LEU 118 OK 98 100 100 99 2.4-4.1 3.6/3940=60, ~3689=34, 3.6/3670=32, ~3685=29...(16) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 9.4-16.7 Violated in 2 structures by 0.04 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.7-7.9 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.8-9.6 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.7-7.9 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 8.0-8.9 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.8-9.6 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 9 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 122 - QD2 LEU 118 far 2 100 3 - 3.6-6.7 HB VAL 104 - QD2 LEU 118 far 2 65 3 - 2.3-6.4 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 4.8-9.4 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 6.6-9.8 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.9-7.5 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 8.1-11.3 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.5-13.6 HB3 GLU 81 - QD2 LEU 118 far 0 100 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 1 out of 9 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD1 LEU 118 poor 15 65 43 53 2.2-3.9 3.0/3941=27, ~3593=13, ~3938=12, 4.0/3922=8...(6) HG LEU 122 - QD1 LEU 118 far 0 100 0 - 3.9-5.7 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.7-7.3 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.8-8.0 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 7.4-8.8 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.5-8.9 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.5-12.3 HB3 GLU 81 - QD1 LEU 118 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 99 100 100 99 2.1-2.8 3.1=88, 3.0/886=39, 1303/3921=33, ~887=21...(10) HG2 PRO 109 + QD1 LEU 118 OK 79 92 90 95 2.0-4.5 2.3/3940=44, 3.8/3924=25, 2.3/3670=23, 1.8/3681=21...(20) QB GLU 114 - QD1 LEU 118 far 5 99 5 - 3.6-5.4 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.5-6.4 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.6-8.5 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 7.9-10.0 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 8.5-10.0 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.7-10.7 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.1-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 89 95 98 97 2.7-3.9 2.5/3879=47, 3859/3917=31, 2.5/3876=28, 2.5/3882=28...(16) HG2 PRO 109 + QD2 LEU 118 OK 43 81 55 98 3.4-5.0 2.3/3689=41, 2.3/3939=40, 2.3/3685=32, 3931/2.1=32...(18) QB GLN 59 - QD2 LEU 118 far 0 89 0 - 6.8-9.3 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.0-8.8 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 8.6-10.2 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 2.4-3.3 3935/2.1=71, 2.1/3934=63, 3615=45, ~3936=37...(13) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 8.1-13.8 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 8.3-11.5 Violated in 1 structures by 0.01 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.3-3.3 2.1/3933=73, 3936/2.1=69, 3618=48, ~3935=45...(17) HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 6.7-9.2 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.99: QB GLN 107 + QD1 LEU 118 OK 99 100 100 99 1.7-2.7 3933/2.1=62, 2.1/3936=58, 3615=41, ~3934=34...(16) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.8-12.7 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.3-10.4 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.3 2.1/3935=76, 3934/2.1=68, 3618=50, ~3933=43...(19) HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 7.6-9.9 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.8-2.6 3942/2.1=80, 3.0/3917=54, 2.1/1681=47, 3888/2.1=40...(23) HA ALA 116 - QD2 LEU 118 far 2 68 3 - 4.6-5.6 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 5.4-7.6 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 5.8-6.9 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.1-7.1 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.5-7.6 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.7-9.2 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 7.9-9.2 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.39: HA VAL 104 + QD2 LEU 118 OK 39 89 48 94 2.3-5.3 3941/2.1=43, 3586/3.1=39, 3588/3934=37, ~3593=33...(10) HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.3-7.2 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.7-7.1 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.2-8.8 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 8.3-9.4 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 8.9-11.9 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 10.0-16.2 Violated in 20 structures by 0.90 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 3.2-4.3 3940/2.1=87, 3.0/3689=51, 3.0/3685=44, 3675=41...(18) Violated in 0 structures by 0.00 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.75: HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 99 1.9-3.4 3939/2.1=52, 3.6/3924=42, 1.8/3670=39, 2.3/3931=35...(20) Violated in 0 structures by 0.00 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.93: HA VAL 104 + QD1 LEU 118 OK 93 99 100 93 1.8-2.8 3586/3.1=38, 3588/3936=36, 3938/2.1=35, ~3593=28...(12) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.1-7.5 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.0-7.8 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.8-8.7 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 8.5-9.6 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 8.9-10.3 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.2-10.6 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.97: HA ALA 115 + QD1 LEU 118 OK 97 99 100 98 1.7-2.1 3937/2.1=53, 3888/2.1=33, 586/3921=29, ~1681=25...(20) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.2-5.5 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.8-5.5 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.3-6.1 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.0-8.2 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 8.3-9.6 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 9.2-17.3 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.94: HA VAL 119 + HG LEU 118 OK 94 100 100 95 4.7-5.2 5.3/888=41, ~1310=37, ~1311=36, 6.3/3912=31...(8) Violated in 20 structures by 0.45 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 103 + HA VAL 119 far 11 85 13 - 4.2-7.5 HG LEU 96 + HA VAL 119 far 0 76 0 - 5.7-7.8 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 7.6-10.6 QB ALA 61 + HA VAL 119 far 0 100 0 - 8.5-9.6 HB3 PRO 109 + HA VAL 119 far 0 97 0 - 8.8-9.8 Violated in 20 structures by 1.33 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.5-4.7 1879=97, 3.1/4006=83, 1.8/1882=82, 1327/616=76...(9) HG12 ILE 100 + HA VAL 119 OK 91 100 93 98 4.5-5.6 3953/3958=75, 2.1/2730=72, 3468/3947=42, 3469/3948=36...(6) Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 4 out of 7 assignments used, quality = 0.92: QD1 ILE 100 + HA VAL 119 OK 59 89 100 66 2.4-3.2 2730=30, ~3953=19, 3472/3948=17, 2.1/3945=15 QD1 LEU 122 + HA VAL 119 OK 58 63 100 92 1.9-2.2 4006=51, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(7) QD2 LEU 122 + HA VAL 119 OK 43 60 78 92 2.5-4.6 2.1/4006=58, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(7) QQG VAL 104 + HA VAL 119 OK 25 71 78 45 3.2-4.4 3591/3947=17, 3585/616=13, 3592/3948=12, 3593/6.0=11 QD2 LEU 118 - HA VAL 119 far 2 87 3 - 2.7-5.9 QG2 ILE 100 - HA VAL 119 far 0 100 0 - 4.1-5.1 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 4.1-4.8 3319/3958=89, 1754/3.2=86, 1314/3.0=70, 2.1/3948=66...(14) Violated in 1 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 4.1-5.7 1744/3958=95, 1753/3.2=92, 2.1/3947=87, 1315/3.0=76...(14) Violated in 1 structures by 0.01 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.7-3.4 1744=92, 2.1/3951=67, 1753/2.1=61, 2.1/3952=46...(15) Violated in 3 structures by 0.03 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.4-6.1 Violated in 20 structures by 1.67 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.7-2.1 3319=87, 2.1/3949=62, 2.1/3952=43, 1754/2.1=38...(16) Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 5 assignments used, quality = 0.82: HG LEU 96 + QG1 VAL 119 OK 76 85 90 99 3.3-4.4 2.1/3951=71, 2.1/3949=69, 3956/2.1=57, ~1753=36...(9) HB2 LEU 122 + QG1 VAL 119 OK 25 99 30 85 3.4-5.5 1882/3958=36, 1326/1328=33, ~1879=22, 1319/1321=18...(9) HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 4.9-7.2 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.6-11.5 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 9.7-11.3 Violated in 19 structures by 0.39 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.90: HG12 ILE 100 + QG1 VAL 119 OK 90 100 100 90 3.1-4.2 3468/3951=44, 3469/3949=38, ~2730=28, 3945/3958=22...(8) HB3 LEU 122 - QG1 VAL 119 far 7 99 8 - 4.4-6.0 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 8.6-9.9 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 9.6-12.0 Violated in 9 structures by 0.06 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 4 out of 9 assignments used, quality = 0.93: HG LEU 118 + QG2 VAL 119 OK 64 87 83 89 3.6-5.5 3943/3.2=40, 4.8/3979=36, 3912/8191=35, 888/6.0=20...(9) HG LEU 122 + QG2 VAL 119 OK 60 87 73 95 3.3-6.0 4002/3.2=43, ~4006=32, 3988/3978=29, ~1882=21...(13) QB ARG 123 + QG2 VAL 119 OK 31 81 45 85 3.7-5.5 2.3/4025=70, 5.5/3978=23, 4031/1761=22, ~4028=17 HB VAL 104 + QG2 VAL 119 OK 31 95 70 46 4.1-5.1 3589/1754=42, ~3946=5, 3930/6.2=3 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.5-8.4 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 7.2-8.8 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.4-10.8 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.1-10.3 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.36: HG LEU 96 + QG2 VAL 119 OK 36 85 43 100 4.1-5.5 2.1/1753=77, 2.1/1754=77, 3952/2.1=59, ~3951=49...(11) HB2 LEU 122 - QG2 VAL 119 far 12 99 13 - 3.0-6.3 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.3-9.1 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.5-12.0 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 9.6-11.4 Violated in 20 structures by 1.12 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.8-4.0 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(11) QB TYR 52 + QG2 VAL 119 OK 87 100 88 99 4.7-5.8 2.1/250=92, 229/238=76, 1749/1753=69 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.5 3.2=93, 3.0/3969=51, 3.6/807=32, 616/1328=23...(14) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 96 98 100 98 2.8-3.6 3883=47, 1759/2.1=41, 624/807=38, 117/174=32...(16) HA ALA 115 + QG1 VAL 119 OK 70 81 100 87 3.3-4.2 3883=41, 586/8239=20, 584/3969=20, 1759/2.1=17...(12) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.3-7.8 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 116 + HB VAL 119 far 17 98 18 - 2.4-4.9 HA ALA 115 + HB VAL 119 far 0 81 0 - 5.1-7.4 HA LEU 89 + HB VAL 119 far 0 83 0 - 9.5-11.2 Violated in 18 structures by 1.03 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 2.9-3.4 616=99, 3995/4006=80, 1324/4002=76, 592/621=66...(13) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.4-4.5 174/2.1=95, 181/2.1=91, 169=78, ~163=64...(15) HE22 GLN 59 - HB VAL 119 far 14 90 15 - 4.8-8.3 QD PHE 92 - HB VAL 119 far 4 83 5 - 5.2-6.6 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.4-8.4 Violated in 1 structures by 0.02 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.6 1309=90, 1312/2.1=75, 3979/2.1=59, 599/3968=42...(14) Violated in 18 structures by 0.18 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.6-4.0 4.3=69, 806/2.1=67, 3970/2.1=65, 599/3967=56...(11) H ALA 55 - HB VAL 119 far 0 100 0 - 10.0-11.6 Violated in 14 structures by 0.07 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.8-2.6 1312=96, 1309/2.1=56, 3.0/3958=46, 3979/2.1=44...(18) H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 3.6-4.1 807=94, 3968/2.1=74, 806/2.1=72, 599/3969=67...(16) H ALA 55 - QG1 VAL 119 far 0 100 0 - 9.5-11.0 Violated in 2 structures by 0.02 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.96: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.7-2.2 174=92, 2.2/163=66, 181/2.1=58, 169/2.1=46...(21) QD PHE 92 + QG1 VAL 119 OK 53 97 55 99 4.0-4.6 2.2/163=66, 3.8/174=44, 148/3951=44, 151=40...(15) HE22 GLN 107 - QG1 VAL 119 far 2 99 3 - 4.4-6.0 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.2-6.3 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 5.7-7.7 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 2.0-3.0 163=99, 2.2/174=69, 165/3951=48, 3977/2.1=45...(20) HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 2.6-4.1 238=94, 2.2/250=77, 240/1753=59, 3975/2.1=49...(16) Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 3.8-4.9 238/2.1=95, 240/3949=83, 109/163=78, 115/174=75...(12) Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 1.8-3.5 181=89, 174/2.1=75, 2.2/3977=58, 169/2.1=56...(21) QD PHE 92 + QG2 VAL 119 OK 87 97 90 100 3.9-5.0 151/2.1=65, 2.2/3977=58, 3.8/181=50, 148/1754=50...(16) HE22 GLN 59 + QG2 VAL 119 OK 59 99 75 80 3.9-5.7 164/841=26, 866/2156=26, 8254/2140=19, 855/7.4=15...(10) H LEU 96 - QG2 VAL 119 far 0 63 0 - 5.8-7.2 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.0-3.2 163/2.1=92, 2.2/181=85, 167/1753=64, ~174=61...(22) QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.6-9.4 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 3.8-4.8 616/3.2=85, 1328/2.1=83, 594/806=66, 614/1761=57...(11) HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 6.3-8.8 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.9-3.7 1312/2.1=84, 3.9=82, 1309/2.1=79, 599/806=52...(21) H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.8-3.2 806=95, 3968/2.1=72, 3970/2.1=69, 3.0/1761=56...(18) H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.9-2.9 2.5=100 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.0-7.8 H LEU 122 - QA GLY 106 far 0 70 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.5-6.1 H VAL 104 - QA GLY 121 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-2.9 2.9=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=98, 603/2.9=58, 5.1/565=31, 5.1/933=29...(14) Violated in 4 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.3-2.9 1326=86, 1327/1.8=81, 1324/3.0=67, 3995/3.1=58...(19) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.6-3.7 4.0=99 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.9-2.8 1324=99, 3995/2.1=77, 1326/3.0=74, 1327/3.0=69...(17) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-4.5 593/1324=72, 3992/2.1=72, 3.6/563=66, 1881/3.0=48...(19) H LEU 118 - HG LEU 122 far 0 100 0 - 5.6-6.6 Violated in 5 structures by 0.04 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 8.6-16.8 H ALA 115 + HG LEU 122 far 0 95 0 - 9.5-11.0 Violated in 20 structures by 5.24 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.9-4.1 1324/2.1=91, 3995/2.1=79, 2.9/565=78, 1326/3.1=74...(22) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.5-11.1 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.7-10.5 H PHE 47 - QD2 LEU 86 far 0 78 0 - 7.8-12.1 Violated in 3 structures by 0.02 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.0-4.8 3.6/565=75, 3989/2.1=72, 593/3991=58, 5.1=56...(18) H GLN 82 - QD2 LEU 86 poor 15 65 23 - 4.8-7.1 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.2-7.2 H ALA 43 - QD2 LEU 86 far 0 48 0 - 9.0-12.8 H GLU 114 - QD2 LEU 86 far 0 77 0 - 9.5-12.0 Violated in 5 structures by 0.10 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.95: H ARG 103 + QD1 LEU 122 OK 95 99 100 96 3.5-4.2 3560/4007=46, 3566/3556=36, 3.0/3559=33, 238/4005=33...(11) H ILE 100 - QD1 LEU 122 far 17 100 18 - 4.7-6.1 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.2-3.7 1324/2.1=74, 1326/4014=65, 1327/4013=52, 3991/2.1=52...(20) Violated in 15 structures by 0.10 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.5-8.3 H GLY 128 + QD1 LEU 122 far 0 99 0 - 7.9-14.7 Violated in 20 structures by 3.53 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 6.0-8.8 H LEU 68 + QD2 LEU 86 far 0 60 0 - 8.1-10.7 Violated in 20 structures by 3.36 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.1-8.3 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 poor 15 81 30 64 2.0-5.2 4012/3.1=13, ~4008=12, ~4007=11, 2.9/4000=11...(14) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 6.5-11.4 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 47 65 88 82 2.2-4.9 4011/3.1=24, 4015/4013=20, 568/1.8=18, ~4008=15...(16) HB3 GLU 125 - HB3 LEU 122 far 17 99 18 - 2.8-7.9 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 4.8-7.0 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.6-8.3 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.5 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + HG LEU 122 OK 100 100 100 100 1.7-3.9 4006/2.1=87, 616/1324=69, 1882/3.0=56, 1879/3.0=52...(12) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.9-4.9 2.5/1324=94, 2.5/1318=71, 4.4/563=58, ~3995=55...(20) QA GLY 127 - HG LEU 122 far 0 95 0 - 6.5-15.7 HA ALA 115 - HG LEU 122 far 0 87 0 - 6.8-8.3 QA GLY 106 - HG LEU 122 far 0 100 0 - 8.0-9.8 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.1-10.6 Violated in 15 structures by 0.28 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.95: HA LEU 118 + HG LEU 122 OK 95 100 100 95 3.6-5.1 3.0/4017=68, 619/1318=56, 5.3/4002=40, 528=18...(6) HA ARG 103 - HG LEU 122 far 0 96 0 - 6.1-8.1 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 8.4-11.6 Violated in 15 structures by 0.32 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.82: HA ILE 100 + QD1 LEU 122 OK 82 96 100 85 2.7-4.0 3551/4007=25, 425=22, 423/3.1=20, 238/3994=19...(15) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.7-5.3 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.8-7.0 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.8-10.0 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.4-10.9 Violated in 3 structures by 0.01 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.93: HA VAL 119 + QD1 LEU 122 OK 93 100 100 94 1.9-2.2 4002/2.1=48, 616/3995=41, 1882/3.1=35, 1879/4013=34...(9) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 100 1.8-4.4 4008/2.1=77, 3.3/3556=31, 3560/3994=30, 3551/4005=28...(25) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.0-7.1 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 5.3-9.4 Violated in 8 structures by 0.10 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 8 assignments used, quality = 0.96: QD ARG 103 + QD2 LEU 122 OK 96 100 100 96 1.8-4.0 4007/2.1=58, 3546=31, 2.5/4012=26, 3.3/4011=25...(20) QD ARG 124 - QD2 LEU 122 far 5 71 8 - 3.6-8.7 HD3 PRO 97 - QD2 LEU 122 far 2 97 3 - 4.4-8.9 HA LEU 73 - QD2 LEU 86 far 0 72 0 - 4.7-8.0 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 5.9-11.2 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 8.5-11.5 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.1-13.7 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 10.0-13.2 Violated in 9 structures by 0.09 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.3 3.1=100 HG12 ILE 100 - QD2 LEU 122 poor 11 100 48 23 2.9-7.5 2.9/431=7, 3.9/425=6, ~431=5, 3492/3078=2...(8) ?HB3 LEU 73 - QD2 LEU 86 far 3 34 10 - 3.4-6.4 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 6.8-9.2 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 14 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD2 LEU 122 OK 64 83 93 83 1.9-4.5 3.3/4008=26, 4015/2.1=18, 3556=17, 2.9/4012=13...(18) HB VAL 104 - QD2 LEU 122 far 6 60 10 - 3.5-5.8 HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 3.6-8.6 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.8-6.9 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.0-8.7 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.3-8.6 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.6-8.8 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 7.5-10.7 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 7.8-10.5 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.0-11.4 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.1-12.8 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 9.1-12.4 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 7 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 99 3.1-3.2 3.1=75, 4014/2.1=64, 3.0/565=44, ~4013=30...(17) HG2 ARG 103 + QD2 LEU 122 OK 48 65 85 86 1.9-3.9 2.5/4008=37, 2.9/4011=18, ~4007=18, 1.8/4036=17...(17) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.2-10.2 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.8-7.9 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.8-8.6 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 7.6-10.6 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 9.2-10.5 Violated in 10 structures by 0.05 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.2-2.6 3.1=88, 1.8/4014=78, 3.0/933=39, 1327/3995=36...(19) HG12 ILE 100 - QD1 LEU 122 far 2 99 3 - 3.6-5.6 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 4 assignments used, quality = 0.83: HB2 LEU 122 + QD1 LEU 122 OK 83 85 100 98 2.0-2.3 3.1=58, 1.8/4013=52, 4012/2.1=33, 1326/3995=30...(18) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.1-7.8 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.2-8.1 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 46 65 88 80 1.9-4.1 4011/2.1=18, 3.3/4007=18, 4.0/3994=12, 3556=11...(21) HB VAL 104 + QD1 LEU 122 OK 21 78 88 30 1.9-3.5 456=12, 3.0/452=10, 728/726=7, 7.9/4036=2 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.0-4.5 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.9-8.6 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 6.2-7.3 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 5.3-8.4 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.66: HB3 LEU 118 + HG LEU 122 OK 66 76 100 87 3.3-4.6 3.0/4004=57, 540=36, 6.0/4002=29, 3909/1318=16...(6) QB ALA 102 - HG LEU 122 far 0 100 0 - 7.8-8.7 Violated in 17 structures by 0.22 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 3.6-6.0 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.3-6.1 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.2-2.6 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 13 89 15 - 3.4-5.9 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 4 out of 5 assignments used, quality = 0.99: QD1 ILE 100 + HA ARG 123 OK 77 100 80 97 4.5-5.8 3484=77, 2729/1235=59, 3.2/1231=27, ~4039=25...(9) QG2 ILE 100 + HA ARG 123 OK 68 71 100 96 1.8-2.8 3.0/3484=52, 4039/2.5=48, 1676/3.6=39, 2.1/1231=33...(10) QD1 LEU 122 + HA ARG 123 OK 67 99 68 100 4.6-5.8 933/5.4=43, ~3992=41, ~3989=41, 4014/6.2=35...(22) QD2 LEU 122 + HA ARG 123 OK 67 99 68 100 2.2-6.0 3992/3.0=66, 3079/3.6=64, 564/5.4=47, ~3989=41...(19) QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 6.9-9.9 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HB ILE 100 - QD ARG 123 far 2 97 3 - 3.7-5.8 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.2-7.7 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.9-8.7 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.5 2.3=100 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.1-8.3 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 6.5-9.2 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 7.6-13.6 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 7.8-9.9 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.5-11.1 HG LEU 93 - QD ARG 123 far 0 73 0 - 9.2-12.6 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 119 + QD ARG 123 OK 93 99 100 94 1.8-3.9 1756=63, 1761/4027=40, 238/4040=28, 2.1/4028=27...(8) Violated in 4 structures by 0.02 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.94: QD1 ILE 100 + QD ARG 123 OK 84 97 88 100 3.5-5.5 2729=97, 3484/4.4=40, 3485/4040=36, ~4039=25...(11) QD2 LEU 122 + QD ARG 123 OK 63 100 68 93 3.3-7.4 3992/4041=41, 564/6.4=27, 3079/5.8=27, 6.4/1235=26...(12) QD1 LEU 122 - QD ARG 123 far 5 100 5 - 5.0-6.4 QQG VAL 104 - QD ARG 123 far 0 100 0 - 5.6-7.0 Violated in 8 structures by 0.14 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.94: HA ASP 120 + QD ARG 123 OK 94 98 100 96 1.8-3.6 4031/2.3=48, 4032/2.5=47, 4035/2.5=43, 1761/4025=40...(9) HA GLU 125 - QD ARG 123 far 0 89 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.96: HB VAL 119 + QD ARG 123 OK 85 99 93 93 3.1-5.4 2.1/4025=80, 4.3/4042=32, 6.1/4027=28, 231/4040=15...(6) HG2 PRO 58 + QD ARG 123 OK 59 100 100 59 2.4-4.6 1755/4025=34, 2179/4040=26, 805/4042=16 QG GLU 54 + QD ARG 123 OK 31 100 93 34 2.2-5.1 2190/4040=33 HG2 PRO 97 - QD ARG 123 poor 9 81 35 31 3.6-6.9 3429/4040=20, 2726/2729=11, ~3378=3 Violated in 0 structures by 0.00 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.5 2.3=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.6-4.3 4027/2.3=72, 4035/2.5=63, 4032/2.5=62, 610/3.4=53...(8) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.7-8.3 Violated in 1 structures by 0.01 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 2.8-5.1 4027/2.5=81, 4035/1.8=76, 4031/2.5=70, 610/4043=47...(7) HA GLU 125 - HG3 ARG 103 far 4 72 5 - 4.6-11.7 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.5-11.0 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 8.8-11.5 Violated in 15 structures by 0.41 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.5 1232=100, 4034/1.8=75, 1235/2.5=54, 3.0/4043=47...(14) HA LEU 122 - HG3 ARG 103 far 10 83 13 - 3.9-7.4 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 5.1-7.8 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.5-7.3 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 5.9-9.8 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.6 3.7=80, 1232/1.8=76, 1235/2.5=51, 3.0/4044=46...(14) HA LEU 122 - HG2 ARG 103 far 12 80 15 - 4.0-7.4 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 4.8-7.6 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.1-6.8 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.5-10.0 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.7-12.0 HB2 SER 111 - HG LEU 86 far 0 71 0 - 9.2-13.3 Violated in 1 structures by 0.01 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 120 + HG2 ARG 123 OK 97 100 98 99 1.9-4.6 4032/1.8=76, 4027/2.5=74, 4031/2.5=71, 610/4044=47...(7) HA GLU 125 - HG2 ARG 103 far 1 54 3 - 5.0-12.0 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 7.6-10.7 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 8.7-11.3 Violated in 1 structures by 0.01 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 4 out of 10 assignments used, quality = 0.99: QD2 LEU 122 + HG3 ARG 103 OK 85 96 95 93 1.9-4.2 4008/2.5=51, 4012/1.8=27, ~4007=26, 4011/2.9=24...(17) QD1 LEU 122 + HG3 ARG 103 OK 78 97 83 97 1.8-4.6 4007/2.5=44, 4005/3549=28, ~4008=28, 3556/2.9=25...(22) QG2 ILE 100 + HG3 ARG 123 OK 49 71 90 78 1.9-5.0 4039/2.5=31, 625/1.8=21, ~2729=19, 1676/5.3=13...(12) QD2 LEU 122 + HG3 ARG 123 OK 44 99 55 81 2.7-8.1 3992/4043=24, 3079/5.3=20, 4039/2.5=20, 4026/2.5=17...(11) QD1 ILE 100 - HG3 ARG 123 far 10 100 10 - 3.9-7.0 QQG VAL 104 - HG3 ARG 103 far 5 98 5 - 3.5-6.2 QD1 ILE 100 - HG3 ARG 103 far 2 97 3 - 3.3-6.4 QG2 ILE 100 - HG3 ARG 103 far 0 67 0 - 4.2-6.2 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 5.0-7.5 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.8-8.5 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB ILE 100 - HG3 ARG 123 far 12 97 13 - 2.8-6.8 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.3-6.6 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 3.4-6.5 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.7-8.0 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 4.1-12.1 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 5.6-8.1 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 6.1-10.5 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 5 out of 11 assignments used, quality = 0.99: QD2 LEU 122 + HG2 ARG 103 OK 85 97 98 90 1.9-3.9 4008/2.5=45, ~4007=22, 4011/2.9=22, 4036/1.8=20...(18) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 62 97 68 95 1.9-4.4 4007/2.5=38, 4005/3548=27, ~4008=24, 3556/2.9=20...(21) QD2 LEU 122 + HG2 ARG 123 OK 42 100 58 73 2.5-7.5 3992/4044=21, 3079/5.3=15, 4026/2.5=15, 4039/2.5=14...(10) QD1 ILE 100 + HG2 ARG 123 OK 31 97 40 80 3.2-5.8 2729/2.5=40, 3484/3.7=22, 631=22, 3.0/625=18...(9) QD1 ILE 100 - HG2 ARG 103 far 2 91 3 - 3.8-6.0 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.1-5.9 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.5-6.8 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.6-7.5 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.89: QG2 ILE 100 + QB ARG 123 OK 79 95 95 88 2.8-4.3 1676/4.0=27, 625/2.5=23, ~2729=22, 3554/2.5=21...(16) QD2 LEU 122 + QB ARG 123 OK 50 85 63 95 3.5-6.2 3079/4.0=36, 3992/3.4=30, 934/2.5=20, ~3989=19...(21) QD1 ILE 100 - QB ARG 123 far 0 99 0 - 4.9-6.5 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 5.2-6.3 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.5-7.7 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 7.0-9.6 Violated in 12 structures by 0.09 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + QD ARG 123 OK 97 99 100 98 1.9-4.1 238/4025=86, 3485/2729=78, 2179/4028=18, 231/4028=16...(6) Violated in 0 structures by 0.00 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.4-4.5 4044/2.5=81, 4043/2.5=80, 3.0/1235=78, 612=75...(18) H LEU 118 - QD ARG 123 far 0 99 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.5-5.4 3.0/4027=94, 806/4025=85, ~4031=58, ~4035=55...(9) H ALA 55 - QD ARG 123 far 7 97 8 - 5.7-7.7 Violated in 1 structures by 0.00 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 2.1-4.4 4044/1.8=78, 3.0/1232=73, 5.0=52, 4041/2.5=51...(18) H ARG 123 - HG3 ARG 103 far 0 88 0 - 5.1-8.5 H LEU 118 - HG3 ARG 103 far 0 89 0 - 8.0-11.7 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.4-10.9 Violated in 13 structures by 0.11 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.0-3.6 4043/1.8=73, 3.0/4034=68, 1301=55, 4041/2.5=49...(18) H ARG 123 - HG2 ARG 103 far 0 86 0 - 5.3-8.2 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.0-10.3 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-3.0 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.1-9.5 H ALA 61 - QB ARG 123 far 0 81 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.1-2.8 3.0=100 QD ARG 103 - HB3 ARG 124 far 2 89 3 - 4.4-10.9 HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 8.0-12.8 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.94: HB2 ARG 124 + QD ARG 124 OK 94 99 100 95 2.0-2.7 3.0=77, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 4.5-12.2 Violated in 0 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 2.1-2.8 3.0=86, 1.8/4051=70, 3.0/1247=26, ~573=18...(7) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 6.2-8.3 HB ILE 100 - QD ARG 124 far 0 92 0 - 6.2-9.7 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 HB ILE 100 - QG ARG 124 far 0 92 0 - 4.3-8.5 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 5.0-7.8 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 4.0-10.3 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.8-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 8.1-9.9 H VAL 104 - HA ARG 124 far 0 73 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 5.5-9.5 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.67: QD2 LEU 96 + HB2 GLN 101 OK 67 72 93 100 1.8-7.0 2.1/4062=92, 4064/1.8=81, ~3513=71, ~4065=70...(39) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 7.3-12.5 Violated in 3 structures by 0.16 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 3.5-4.8 3331/3.0=80, 3513/1.8=77, 4092/3.0=64, 2.1/4060=57...(37) QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.1-13.1 Violated in 1 structures by 0.01 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 11 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 59 64 100 92 2.3-3.0 3.0=51, ~437=24, 1.8/3511=22, 4089/3.0=20...(14) QB GLU 99 - HB3 GLU 125 far 10 83 13 - 2.0-10.8 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.7-6.2 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.2-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.1-8.0 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 7.9-15.5 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 8.0-17.1 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 8.6-16.9 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 9.1-15.7 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.60: QD2 LEU 96 + HB3 GLN 101 OK 60 61 98 100 3.1-6.1 2.1/4065=91, 4060/1.8=83, ~3506=73, ~4062=73...(34) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 7.1-11.3 Violated in 17 structures by 0.26 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 3.6-4.8 4062/1.8=80, 3331/3.0=79, 4092/3.0=70, 2.1/4064=60...(32) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 8.6-12.0 Violated in 4 structures by 0.01 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 poor 16 69 23 - 2.2-7.9 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 4.9-11.6 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.6-11.4 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 7.6-16.1 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.6-13.1 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 7 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB GLU 99 - QG GLU 125 far 10 83 13 - 2.3-11.0 QG PRO 126 - QG GLU 125 far 5 100 5 - 2.9-5.5 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.4-7.2 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 7.8-17.0 QB GLN 105 - QG GLU 125 far 0 60 0 - 7.8-15.8 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 7.9-15.7 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 8 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 4.7-12.6 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 4.9-7.2 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.9-7.8 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 7.6-16.1 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.6-10.0 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.6-13.7 HB2 PRO 126 - HB3 GLN 101 far 0 71 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 7 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.2-6.8 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.3-7.1 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 5.9-14.0 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 7.9-15.7 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.5-10.0 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 8.7-14.9 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.9-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.2-3.5 4.0=91, 4074/1.8=82, 4.5/1214=44, ~434=26...(23) H GLY 127 - HB3 GLU 125 far 2 89 3 - 4.7-8.2 H GLN 101 - HB3 GLU 125 far 0 73 0 - 6.3-13.5 H GLY 127 - HB3 GLN 101 far 0 58 0 - 7.5-19.4 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.1-3.5 4.0=71, 4073/1.8=65, 4.5/1213=38, 4.9/437=25...(22) H GLY 127 - HB2 GLU 125 poor 20 89 23 - 2.9-7.1 H GLN 101 - HB2 GLU 125 far 0 73 0 - 6.5-14.6 H GLY 127 - HB2 GLN 101 far 0 69 0 - 8.6-19.3 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 QA GLY 128 - HB3 PRO 126 far 2 73 3 - 4.2-6.8 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.0-6.4 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-6.0 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.3-8.4 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 7.6-19.0 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.6-8.2 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 9.4-19.2 HD2 PRO 97 - HB3 PRO 126 far 0 100 0 - 9.6-18.6 Violated in 13 structures by 0.23 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-6.4 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 8.2-18.6 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.87: HA GLU 125 + HD3 PRO 126 OK 87 100 100 88 2.1-2.9 4083/1.8=65, 3.8=48, ~606=16, 1453/2.2=10...(6) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.3-14.8 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.90: HA GLU 125 + HD2 PRO 126 OK 90 100 100 90 2.0-3.0 4082/1.8=69, 3.8=51, 3.0/606=19, 1453/2.2=10...(6) HA GLU 125 - HD3 PRO 98 far 0 94 0 - 7.8-16.9 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 7.9-14.3 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 6.7-8.6 Violated in 20 structures by 3.93 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 poor 17 71 43 56 2.3-6.4 2.3/1229=18, ~1221=8, ~1228=7, 656/4089=7...(12) HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 5.3-7.5 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.5-2.9 3.8=98, 434/1.8=78, 2.9/4105=52, ~437=41...(30) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.83: HB2 LEU 96 + HG3 GLN 101 OK 78 87 90 100 1.8-6.0 4096/1.8=89, 3.1/4092=61, 1198/3.5=58, 1206/3.5=54...(30) HG12 ILE 100 + HG3 GLN 101 OK 23 92 25 100 2.3-7.0 3476=89, 3493/4105=44, 2.1/2725=34, 3468/4092=33...(19) HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 7.8-11.2 Violated in 3 structures by 0.09 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.27: QB ALA 102 + HG3 GLN 101 OK 27 76 35 100 4.9-6.0 2.9/4104=61, 5.0/4089=47, 4097/1.8=45, 5.3/4105=42...(21) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 9.4-11.3 Violated in 20 structures by 0.88 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 2.9-3.8 3503/1.8=66, 3331/4089=61, 4065/3.0=58, 4062/3.0=58...(34) Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 100 + HG3 GLN 101 OK 95 96 100 100 2.5-4.5 2.1/3476=79, 2725/3.0=45, 3489/4105=36, 2725=34...(18) QQG VAL 104 + HG3 GLN 101 OK 81 83 100 98 2.8-4.1 3596/1.8=64, 3591/4092=39, 3597/3.8=36, 5.7/4091=28...(16) HB3 LEU 96 + HG3 GLN 101 OK 56 63 90 100 2.0-6.0 ~4096=57, 3.1/4092=53, 1.8/4090=52, ~3337=46...(31) QG2 ILE 100 - HG3 GLN 101 far 17 99 18 - 4.6-7.1 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 5.8-9.3 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.2-7.5 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.7-10.7 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.74: HA ALA 102 + HG3 GLN 101 OK 53 71 75 100 4.1-6.6 2.1/4091=71, 2.9/4104=59, 5.4/4089=42, ~1213=37...(20) HA PRO 98 + HG3 GLN 101 OK 45 100 45 99 3.2-5.6 469/4105=61, 476/3.5=52, 3433/3.8=52, 478/3.5=51...(16) HA GLU 99 - HG3 GLN 101 far 0 99 0 - 6.1-8.6 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.4-8.9 Violated in 6 structures by 0.07 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 3 out of 8 assignments used, quality = 0.62: HA ALA 102 + QG GLN 105 OK 35 43 83 98 2.6-5.0 1587/2.1=54, 513/1215=42, 1588=39, 497/2.3=36...(12) HA PRO 98 + HG2 GLN 101 OK 27 100 28 97 1.6-5.8 469/4109=49, 476/1194=39, 3433/3.8=37, 478/3.5=36...(14) HA ALA 102 + HG2 GLN 101 OK 21 71 30 99 3.4-6.1 ~4091=37, 2.1/4097=32, 4094/1.8=31, ~4104=29...(18) HA GLU 99 - HG2 GLN 101 far 0 99 0 - 4.8-8.7 HA ARG 103 - QG GLN 105 far 0 43 0 - 5.4-7.0 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.0-8.7 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.2-8.9 HA GLU 99 - QG GLN 105 far 0 69 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.69: HB2 LEU 96 + HG2 GLN 101 OK 69 71 98 100 1.8-4.4 1198/1194=44, 4090/1.8=44, 3.1/3503=40, 1206/3.5=39...(26) HG12 ILE 100 - HG2 GLN 101 far 17 99 18 - 3.3-7.4 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.2-8.8 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 5.9-9.7 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.8-11.0 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 7.9-11.1 Violated in 10 structures by 0.23 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.49: QB ALA 102 + HG2 GLN 101 OK 28 76 38 100 4.1-6.2 4091/1.8=61, 5.0/434=36, 5.6/3511=33, 5.3/4109=33...(18) QB ALA 102 + QG GLN 105 OK 28 46 63 97 4.1-6.0 ~1587=49, 2.1/1588=47, 1796=36, ~496=34...(13) HB3 LEU 118 - QG GLN 105 far 0 70 0 - 7.5-9.4 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 9.1-11.8 Violated in 19 structures by 0.25 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 12 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 96 100 100 96 2.2-3.0 437=64, 1.8/3511=48, 3.0/434=24, 1134/4109=18...(16) HG3 GLN 101 - QG GLN 105 poor 10 70 38 38 2.3-6.4 1229/2.3=13, 4087=9, ~1221=5, ~1228=5...(8) HB2 GLN 101 - QG GLN 105 far 7 71 10 - 2.7-6.8 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 5.6-8.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.7-8.6 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 8.4-12.5 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.6-10.9 HB2 GLU 125 - HG2 GLN 101 far 0 100 0 - 8.9-17.8 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 9.5-16.0 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.5-11.8 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.3-3.0 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.9-6.4 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 5.8-8.3 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.3-11.3 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 8.6-16.9 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 8.7-12.4 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 9.8-12.1 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.4-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 75 97 88 89 2.1-6.0 1229=62, 1228/1.8=26, ~1221=21, 497/6.9=21...(7) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 4.0-5.6 1183/1.8=88, 1188/4092=66, 462/4089=65, 1186/4090=56...(15) QD PHE 92 - HG3 GLN 101 far 0 99 0 - 6.8-7.9 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.4-10.4 Violated in 4 structures by 0.05 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.94: H ARG 103 + HG3 GLN 101 OK 92 100 93 100 5.4-6.1 244/3.8=77, 230/4104=72, 3.7/4091=68, 3529/3.0=39...(10) H ILE 100 + HG3 GLN 101 OK 25 100 25 100 3.6-6.8 231/4105=83, 3532/3.0=82, 3492/3476=64, 6.2/4089=45...(18) Violated in 17 structures by 0.30 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.6 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.5-6.9 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 3.9-4.6 1213/3.0=88, 1214/3.0=85, 3.6/4089=72, 2.9/4091=69...(22) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.7-9.0 Violated in 1 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.9-4.5 4109/1.8=82, 1135/3.0=76, 2.9/4089=66, 1134/3.0=63...(27) H GLY 127 - HG3 GLN 101 far 0 96 0 - 9.2-20.8 Violated in 17 structures by 0.34 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 3.4-4.1 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.3 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 38 97 48 84 2.0-6.3 1229/1.8=37, 1228=28, 1.7/1221=24, 1231/3269=15...(10) HE22 GLN 101 - QG GLN 105 far 0 68 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 H ALA 95 - HG2 GLN 101 far 0 97 0 - 4.8-7.8 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 5.4-7.3 H ALA 95 - QG GLN 105 far 0 65 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 3.1-5.1 1213/3.0=82, 1214/3.0=78, 4104/1.8=70, 3.6/434=66...(18) H GLY 106 + QG GLN 105 OK 63 63 100 99 3.9-4.7 4.7=80, 2.5/3606=56, 3.6/460=52, 4.6/1215=49...(9) H ALA 102 + QG GLN 105 OK 41 70 60 98 4.0-6.6 2.9/1588=48, ~1587=48, 2.9/1796=38, ~496=35...(11) H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.0-4.5 1135/3.0=69, 4105/1.8=68, 2.9/434=60, 1134/3.0=58...(25) H GLN 101 - QG GLN 105 far 0 70 0 - 5.2-7.7 H GLY 127 - QG GLN 105 far 0 63 0 - 9.1-21.7 H LEU 89 - QG GLN 105 far 0 69 0 - 9.2-11.9 H ALA 116 - QG GLN 105 far 0 70 0 - 9.5-11.4 Violated in 15 structures by 0.36 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 97 + QD TYR 52 OK 99 100 100 99 2.0-3.1 1.8/241=55, 2.3/245=53, 1751/252=34, 49/2.2=32...(16) HA GLU 54 + QD TYR 52 OK 83 97 88 98 3.7-4.2 2183/2.2=48, 3.4/243=42, 2184=32, ~232=26...(19) HD3 PRO 58 - QD TYR 52 far 0 100 0 - 5.4-6.4 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 7.0-8.0 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.1-10.6 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.95: HA TYR 52 + QD TYR 52 OK 95 100 100 95 2.0-2.4 3.7=47, 2.9/62=35, 8166/246=25, 2073/150=24...(13) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 5.0-5.9 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.2-10.0 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + QD TYR 52 OK 94 96 100 99 2.6-3.7 46/2.2=80, 1605/244=65, ~230=40, ~2168=28...(9) Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QD TYR 52 far 0 73 0 - 6.0-7.1 HA THR 56 + QD TYR 52 far 0 95 0 - 6.8-7.6 HA ALA 55 + QD TYR 52 far 0 95 0 - 7.5-7.8 HA ALA 117 + QD TYR 52 far 0 71 0 - 9.4-10.5 Violated in 20 structures by 2.29 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 58 + QE TYR 52 OK 98 99 100 99 1.8-3.2 2.3/230=52, 42/2.2=51, 1605/233=50, 3.6/48=41...(13) HA GLU 125 - QE TYR 52 far 0 65 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HA THR 56 + QE TYR 52 far 0 95 0 - 5.8-6.7 HB THR 56 + QE TYR 52 far 0 73 0 - 5.8-6.6 HA ALA 55 + QE TYR 52 far 0 95 0 - 6.1-7.0 HA ALA 117 + QE TYR 52 far 0 71 0 - 8.1-9.3 Violated in 20 structures by 1.41 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.88: HD2 PRO 58 + QE TYR 52 OK 88 92 100 96 3.0-3.9 3.0/230=48, 3.6/46=47, 1760/238=31, 1.8/2160=29...(9) HA TYR 52 - QE TYR 52 far 2 100 3 - 4.3-4.7 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.5-10.6 Violated in 5 structures by 0.05 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 2 out of 7 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 97 99 100 97 2.0-3.1 2183=55, 2.5/232=49, 101/2190=34, 2184/2.2=29...(16) HD2 PRO 97 + QE TYR 52 OK 94 99 98 98 2.3-3.9 1.8/228=37, 40/2.2=31, ~241=29, 3413/240=27...(16) HD3 PRO 58 - QE TYR 52 far 2 97 3 - 3.2-4.5 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.3-8.7 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.0-10.6 HA VAL 104 - QE TYR 52 far 0 63 0 - 8.6-9.6 QA GLY 128 - QE TYR 52 far 0 95 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.60: HA TRP 72 + HD1 TRP 72 OK 60 85 85 83 2.5-4.1 1632/223=41, 4.6=30, 3.0/220=25, 3.6/316=18...(8) Violated in 3 structures by 0.15 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.82: HA PRO 40 + HD1 TRP 72 OK 82 99 88 95 3.6-5.4 1631/223=53, 3.8/221=46, 2.2/1567=44, 1546/222=39...(7) Violated in 19 structures by 0.51 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 41 + HD1 TRP 72 OK 95 99 98 98 2.9-5.4 160/54=60, 5.3/51=46, 5.1/1567=41, 650/648=36...(8) HA LEU 87 - HD1 TRP 72 far 0 76 0 - 9.1-10.9 Violated in 4 structures by 0.08 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 + HD1 TRP 72 far 2 100 3 - 5.6-8.4 HA LEU 68 + HD1 TRP 72 far 2 73 3 - 5.5-11.0 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 6.6-8.8 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 6.7-8.8 Violated in 20 structures by 1.20 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.66: H ARG 44 + HD1 TRP 72 OK 66 87 78 98 3.1-5.5 3.6/223=68, 647=58, 160/52=45, 3.8/226=32...(8) Violated in 15 structures by 0.47 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 0 81 0 - 5.9-6.8 H ARG 103 + QE TYR 52 far 0 90 0 - 8.7-9.5 QE PHE 47 + QE TYR 52 far 0 63 0 - 9.5-11.5 Violated in 20 structures by 2.06 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H ALA 63 + QE TYR 52 far 0 87 0 - 7.0-8.0 H GLY 94 + QE TYR 52 far 0 60 0 - 7.9-9.8 H ALA 117 + QE TYR 52 far 0 93 0 - 8.0-9.4 H HIS 51 + QE TYR 52 far 0 81 0 - 8.7-9.1 Violated in 20 structures by 2.59 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 + QE TYR 52 far 0 100 0 - 6.7-8.1 HE21 GLN 101 + QE TYR 52 far 0 63 0 - 6.9-8.3 HE21 GLN 64 + QE TYR 52 far 0 100 0 - 7.3-9.0 Violated in 20 structures by 1.96 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 98 99 100 99 3.7-4.0 150/2.2=61, 4.0/229=53, 2073/2068=45, 2093/2087=37...(13) H GLU 54 + QE TYR 52 OK 86 87 100 99 2.9-4.4 3.3/232=67, 3.0/2183=65, 4.4/2190=44, 61/2.2=38...(14) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.66: QE PHE 50 + QD TYR 52 OK 66 93 75 95 3.7-4.6 266/244=55, 262/2.1=48, 1723/246=38, 72/3.7=38...(8) Violated in 20 structures by 0.81 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QD TYR 52 OK 98 99 100 98 1.9-2.1 2073/41=61, 150=51, 2093/2088=34, 4.6/62=33...(12) H GLU 54 + QD TYR 52 OK 85 87 100 98 2.9-4.2 3.0/2184=38, 4.4/243=38, 4.6/150=28, ~2183=27...(19) Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 100 4.0-4.2 2.9/41=71, 791/2.1=70, 149=58, 1727/246=43...(14) Violated in 20 structures by 0.45 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.77: H THR 56 + QD TYR 52 OK 77 99 83 94 4.8-5.5 818/248=51, 814/2088=45, 813/2184=38, 815/6.5=26...(8) H HIS 51 - QD TYR 52 far 0 100 0 - 6.6-6.9 H ALA 63 - QD TYR 52 far 0 100 0 - 6.8-7.5 H GLU 90 - QD TYR 52 far 0 73 0 - 9.4-11.7 Violated in 20 structures by 0.75 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.46: HA GLU 53 + HE1 HIS 51 OK 46 78 65 90 3.3-6.2 3.0/259=65, 3.3/2092=50, 67/4.2=38, 8.8/257=12 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.6-11.5 Violated in 7 structures by 0.46 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.78: HA GLU 53 + HD2 HIS 51 OK 78 100 100 78 2.9-4.3 96/2089=41, 5.3/69=32, 64/4.2=31, 6.2/152=12 HA THR 56 - HD2 HIS 51 far 0 90 0 - 9.0-10.5 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 9.5-10.8 Violated in 6 structures by 0.04 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.53: HA TYR 52 + HD2 HIS 51 OK 53 63 100 84 4.1-4.6 5.3/67=37, 2.9/152=28, 6.3/320=27, 2070=24...(8) HA PHE 50 - HD2 HIS 51 far 2 96 3 - 5.2-6.8 Violated in 19 structures by 0.17 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.7-5.9 QE PHE 92 - QE PHE 50 far 0 89 0 - 5.6-7.8 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 2.1-3.0 2.1/266=75, 2258=69, ~277=38, 3.6/78=35...(7) HB THR 56 - QE PHE 50 far 0 65 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.75: HA TYR 52 + QE PHE 50 OK 75 78 100 96 2.3-3.0 2.5/262=54, 3.7/60=45, 2071=39, 8166/267=33...(9) HA GLN 64 - QE PHE 50 far 2 100 3 - 4.4-5.7 HA PHE 50 - QE PHE 50 far 0 87 0 - 4.6-4.7 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 99 2.7-3.2 796/81=65, 4.5=60, 781/2.5=50, 140/4.5=33...(13) H ALA 63 - QD PHE 50 far 0 90 0 - 6.8-7.5 H THR 56 - QD PHE 50 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.80: H HIS 51 + QE PHE 50 OK 80 81 100 99 3.8-4.2 4.6/263=47, 4.6/261=45, 787/267=35, 796/5.6=34...(15) H ALA 63 - QE PHE 50 far 2 87 3 - 5.3-6.1 H GLY 94 - QE PHE 50 far 0 60 0 - 6.5-9.6 H GLU 90 - QE PHE 50 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: H LEU 68 + QE PHE 50 far 0 99 0 - 5.4-7.4 H GLN 59 + QE PHE 50 far 0 90 0 - 8.0-8.6 H LEU 89 + QE PHE 50 far 0 100 0 - 8.9-11.2 H ALA 116 + QE PHE 50 far 0 100 0 - 9.4-11.3 Violated in 20 structures by 1.83 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.69: H LEU 62 + QE PHE 50 OK 69 71 100 97 4.2-5.4 3.6/266=78, 3.6/71=74, 887/271=38, 2407/272=8 Violated in 8 structures by 0.14 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 0 76 0 - 6.5-7.3 H ALA 55 + QD PHE 50 far 0 99 0 - 9.8-10.5 Violated in 20 structures by 2.31 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H GLN 64 + QD PHE 50 far 0 87 0 - 5.6-6.3 H LEU 62 + QD PHE 50 far 0 65 0 - 6.0-6.9 H LEU 93 + QD PHE 50 far 0 95 0 - 7.2-8.2 HE1 HIS 51 + QD PHE 50 far 0 97 0 - 7.9-8.3 Violated in 20 structures by 0.66 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 50 + QD PHE 50 OK 96 100 100 96 3.0-3.1 3.7=59, 796/75=38, 2035/281=22, ~772=19...(14) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.6-6.7 Violated in 1 structures by 0.01 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 91 + QD PHE 50 far 2 96 3 - 4.6-6.8 HA ARG 46 + QD PHE 50 far 0 76 0 - 7.2-8.4 HA LEU 89 + QD PHE 50 far 0 78 0 - 8.5-9.9 HA GLN 59 + QD PHE 50 far 0 100 0 - 9.3-10.1 HA PRO 112 + QD PHE 50 far 0 78 0 - 9.5-10.6 Violated in 20 structures by 1.80 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.54: HA PHE 92 + QE PHE 50 OK 54 96 58 98 2.8-5.7 3240/2.2=71, 3230/271=62, 3232/267=53, 3229/272=49 HA GLN 91 - QE PHE 50 far 0 97 0 - 5.4-8.6 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.7-8.6 HA PRO 112 - QE PHE 50 far 0 100 0 - 8.6-10.7 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.2-10.4 Violated in 19 structures by 0.70 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + HZ PHE 47 OK 100 100 100 100 3.0-4.9 1150=87, 3.0/87=65, 1159/8203=58, 3155/88=51...(15) Violated in 1 structures by 0.03 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.52: H CYS 69 + HZ PHE 47 OK 52 96 58 95 4.4-6.3 91/2.2=63, 200/3.8=59, 2.9/285=40, 8235/294=37 Violated in 19 structures by 0.66 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.88: HA GLN 91 + HZ PHE 47 OK 88 100 90 98 4.4-6.2 3.0/85=63, 3.9/295=55, 2.5/288=41, ~98=38...(8) HA PHE 92 - HZ PHE 47 far 0 73 0 - 5.4-7.3 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.9-9.1 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.8-10.6 Violated in 20 structures by 0.38 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.95: HA VAL 88 + HZ PHE 47 OK 95 96 100 99 1.6-2.3 3153=69, 95/2.2=51, 3.2/294=44, 3.2/293=43...(15) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 7.8-10.2 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 H GLU 67 - HZ PHE 47 far 0 99 0 - 5.3-8.3 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.5-10.7 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 2.4-5.0 200/2.2=71, 986/311=59, 8235/316=55, 86/2.2=48...(12) Violated in 4 structures by 0.07 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 61 + QE PHE 47 far 0 99 0 - 7.2-8.6 HA PRO 75 + QE PHE 47 far 0 68 0 - 9.4-12.9 Violated in 20 structures by 3.32 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.88: HA GLN 91 + QE PHE 47 OK 69 73 95 99 4.2-5.0 3.0/98=56, 2.5/314=38, 3.6/425=38, ~1150=37...(11) HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.0-3.1 102/2.2=74, 3.0/315=66, 3.7/317=60, 4.0/319=57...(12) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 2.0-3.1 3154=87, 88/2.2=82, 3.2/316=57, 3140/319=35...(22) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.5-9.4 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.97: H CYS 69 + QD PHE 47 OK 97 97 100 100 2.0-4.4 200=76, 91/2.2=65, 4.1/301=51, 8235/8237=47...(14) H LEU 65 + QD PHE 47 OK 26 60 45 96 4.4-5.5 3.0/102=61, 4.0/302=47, 4.7/303=45, 4.7/2398=39...(8) Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.44: H ARG 70 + QD PHE 47 OK 44 100 45 98 4.7-6.6 194/200=55, 992/8237=44, 4.7/2547=44, 2544/2542=40...(9) H LEU 73 - QD PHE 47 far 2 60 3 - 4.9-8.1 H GLU 41 - QD PHE 47 far 0 100 0 - 9.4-10.7 Violated in 20 structures by 0.85 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.63: H GLN 91 + QE PHE 47 OK 63 63 100 100 3.5-4.6 1150/2.2=51, 403/402=47, ~87=43, 1160/316=40...(16) H ARG 70 - QE PHE 47 far 5 90 5 - 4.7-6.7 Violated in 1 structures by 0.01 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 H GLU 67 - QD PHE 47 far 0 85 0 - 4.9-5.9 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.9-8.5 H TRP 72 - QD PHE 47 far 0 76 0 - 5.2-7.6 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.5-3.6 3.7=86, 3.0/131=42, 2379/303=33, 1975/306=33...(13) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.3-8.8 Violated in 4 structures by 0.01 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.8-2.9 3.0/302=57, 2386=55, 4.0/303=54, 8287/2398=47...(12) HA GLN 91 - QD PHE 47 far 2 60 3 - 4.8-6.4 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.0-9.3 QD PRO 38 - QD PHE 47 far 0 95 0 - 9.4-13.6 Violated in 1 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 8 assignments used, quality = 0.65: HA LEU 45 + QD PHE 47 OK 48 90 63 85 4.4-5.9 1958/4.3=39, 673/131=37, 7.5/1837=16, 748/1987=15...(9) HA ARG 66 + QD PHE 47 OK 32 81 40 99 4.8-6.1 8234/8237=54, 5.4/102=36, 8158/200=34, 6.3/303=29...(19) HA LEU 62 - QD PHE 47 far 0 100 0 - 5.8-7.3 HA LEU 84 - QD PHE 47 far 0 90 0 - 5.9-7.8 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 8.3-10.6 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.8-11.2 HA LYS 80 - QD PHE 47 far 0 97 0 - 9.4-11.4 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 9.6-11.0 Violated in 19 structures by 0.36 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.9-3.5 444/2.4=81, 440=79, 421/4.5=48, 1173/147=42...(24) H LEU 62 + QD PHE 92 OK 98 98 100 100 3.6-4.9 186=74, 187/2.2=60, 888/147=58, 3.0/1852=52...(12) H GLN 64 - QD PHE 92 far 0 100 0 - 6.9-7.9 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: HA LEU 62 + QD PHE 92 OK 99 100 100 99 2.6-4.3 1852=58, 147/147=56, 2368/2395=47, 3.0/186=47...(12) HA LEU 93 + QD PHE 92 OK 65 65 100 100 2.8-4.0 112/2.2=67, 2.9/440=47, 3332/148=39, 3.9/3296=36...(20) HA GLU 113 - QD PHE 92 far 0 85 0 - 5.0-6.3 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.2-6.2 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.5-7.4 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 6.5-7.3 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.6-8.6 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.2-9.2 HA LEU 84 - QD PHE 92 far 0 90 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: HA PRO 112 + QD PHE 92 OK 97 100 100 97 1.9-3.4 111/2.2=57, 3744/3200=32, 3746/147=32, 3742/1687=32...(13) HA PHE 92 + QD PHE 92 OK 95 96 100 99 2.2-3.2 3.7=76, 3230/2395=38, 3.0/129=36, 3.6/440=30...(20) HA GLN 59 - QD PHE 92 far 0 71 0 - 5.4-6.9 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.2-6.7 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.6-8.9 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.6-8.6 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.70: QE TYR 52 + QE PHE 92 OK 70 93 75 100 1.9-5.6 115/2.2=64, 140/2.2=56, 240/167=47, 238/3977=43...(13) Violated in 16 structures by 0.56 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 2.1-4.4 2.3/156=77, 116/2.2=68, 2.3/159=67, ~170=56...(17) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.80: HA PRO 112 + QE PHE 92 OK 80 97 98 85 2.9-4.2 3742/1688=31, 3746/166=31, 108/2.2=30, 3745/2302=16...(10) HA PHE 92 - QE PHE 92 far 0 73 0 - 4.5-5.2 HA GLN 59 - QE PHE 92 far 0 95 0 - 5.0-6.2 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.2-8.1 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.7-8.7 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.1-8.6 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.7-9.2 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.2-10.3 Violated in 16 structures by 0.40 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.65: HA LEU 93 + QE PHE 92 OK 65 65 100 99 3.3-4.6 3.9/164=58, 3332/165=42, 2.9/158=41, 2.9/132=30...(12) HA LEU 62 - QE PHE 92 far 10 100 10 - 4.3-6.0 HA GLU 113 - QE PHE 92 far 2 85 3 - 4.9-6.6 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.6-6.8 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 5.9-7.5 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 7.4-8.7 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.5-8.5 HA ARG 66 - QE PHE 92 far 0 81 0 - 10.0-11.0 Violated in 7 structures by 0.09 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.2-7.1 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 5.5-9.3 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.23: QE TYR 52 + HZ PHE 92 OK 23 93 25 100 4.0-7.3 109/2.2=77, 3974/181=54, 46/116=53, 240/183=50...(11) Violated in 20 structures by 1.40 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.57: HA PRO 58 + HZ PHE 92 OK 57 99 58 100 3.5-6.8 2.3/170=86, 2.3/168=86, 110/2.2=63, 46/115=55...(11) Violated in 18 structures by 0.92 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 2 out of 5 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 96 97 100 99 1.9-3.2 2.1/176=58, 2136/168=34, ~162=33, ~1657=30...(20) HA ALA 115 + HZ PHE 92 OK 33 100 35 94 3.6-5.5 2.1/178=40, ~1688=34, ~180=28, 5.0/176=27...(13) HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.8-7.8 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.4-7.9 QA GLY 106 - HZ PHE 92 far 0 89 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.82: HZ3 TRP 72 + HZ2 TRP 72 OK 82 89 100 92 4.3-4.3 4.3=64, ~325=33, 218/198=32, 215/192=23...(9) HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 20 structures by 0.58 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.37: HA LEU 87 + HH2 TRP 72 OK 37 96 43 90 3.5-6.0 847/204=65, 4.0/205=47, 6.1/3072=21, 6.1/3074=13...(7) Violated in 17 structures by 0.90 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + HZ2 TRP 72 far 12 100 13 - 4.5-7.5 Violated in 20 structures by 2.18 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.96: HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 99 2.4-2.6 4.2=73, 1.8/124=72, 212/2.5=51, 2638/123=31...(12) Violated in 1 structures by 0.01 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.76: HA CYS 69 + HE3 TRP 72 OK 76 98 83 93 2.0-7.0 213/2.5=58, 2553/124=38, 2555/208=36, 2638/122=35...(8) Violated in 9 structures by 0.46 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 2.4-3.9 4.2=78, 1.8/122=77, ~212=41, 2553/123=36...(15) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 9.4-15.9 Violated in 1 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.48: QB ALA 43 + HE3 TRP 72 OK 48 98 50 99 3.6-7.3 2633/124=58, 1632/4.8=56, 1630/4.2=54, 223/5.1=52...(8) ?HB3 LEU 73 - HE3 TRP 72 lone 5 46 83 12 2.9-5.7 258/5.3=7, 2635/122=5 QG ARG 48 - HE3 TRP 72 lone 1 100 25 4 4.2-11.3 1825/210=2 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 6.0-13.4 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.6-12.0 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 7.8-13.8 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.3-13.1 Violated in 16 structures by 0.96 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.6-4.2 4.5=94, 3250/2.4=78, 2401/2395=50, 2317/147=50...(20) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.57: H ALA 117 + QE PHE 92 OK 57 100 58 99 4.4-5.9 1294/162=70, 1295/1688=66, 533/964=54, 1298/163=40...(9) H ALA 61 - QE PHE 92 far 3 57 5 - 5.2-7.6 H GLY 94 - QE PHE 92 far 0 90 0 - 5.6-7.0 H GLU 90 - QE PHE 92 far 0 96 0 - 7.0-8.7 Violated in 19 structures by 0.92 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 99 4.4-5.1 3.9/163=67, 3.9/3977=55, 582=54, 627/2.2=38...(12) Violated in 19 structures by 0.30 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.93: H LEU 93 + QE PHE 92 OK 78 78 100 100 3.7-5.1 2.9/112=70, 4.7/164=55, 4.7/154=51, 440/2.2=51...(16) H LEU 62 + QE PHE 92 OK 67 99 68 100 3.9-5.8 187=83, 186/2.2=68, 888/166=61, 177/869=47...(14) H GLN 64 - QE PHE 92 far 0 89 0 - 8.0-9.6 H ALA 102 - QE PHE 92 far 0 57 0 - 8.8-9.7 Violated in 4 structures by 0.02 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.3-4.5 964=82, 2.9/162=80, 1691/1688=75, 533/130=62...(19) H GLN 59 + QE PHE 92 OK 69 99 70 100 4.8-6.0 3.5/110=62, 3.9/156=61, 3.9/159=53, 840/162=48...(11) H LEU 89 - QE PHE 92 far 0 96 0 - 6.7-8.1 H GLN 101 - QE PHE 92 far 0 100 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 + HH2 TRP 72 far 15 100 15 - 3.8-8.8 Violated in 19 structures by 2.49 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: H ARG 70 + HE3 TRP 72 far 7 100 8 - 5.0-9.0 H GLU 41 + HE3 TRP 72 far 2 100 3 - 5.2-8.6 Violated in 20 structures by 1.30 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 6.4-9.7 H CYS 49 + HE3 TRP 72 far 0 90 0 - 7.8-14.9 H ARG 78 + HE3 TRP 72 far 0 89 0 - 10.0-12.9 Violated in 20 structures by 2.77 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 + HZ2 TRP 72 far 0 76 0 - 6.7-9.1 Violated in 20 structures by 3.40 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 85 + HZ2 TRP 72 far 0 97 0 - 7.9-11.7 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 8.3-11.5 HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 8.8-13.5 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 9.3-11.4 HA2 GLY 39 + HZ2 TRP 72 far 0 100 0 - 9.7-12.7 Violated in 20 structures by 3.17 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.32: QE TYR 52 + QD PHE 92 OK 32 92 35 100 2.3-6.2 109/2.2=86, 115/3.8=61, 240/153=55, 239/148=51...(10) Violated in 20 structures by 0.97 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.4 2.4=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 5 100 5 - 5.2-6.8 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 7.7-10.0 QB GLN 107 + QD PHE 92 far 0 65 0 - 7.9-9.1 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 9.0-10.8 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.7-10.4 Violated in 20 structures by 1.36 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 3 out of 9 assignments used, quality = 0.99: HB3 PRO 112 + QD PHE 92 OK 95 100 98 98 2.7-4.3 2265/147=41, 8266/8215=39, ~111=35, 2.3/108=34...(14) QB ALA 61 + QD PHE 92 OK 79 89 93 96 2.3-4.5 1598/2395=34, 233/140=33, 882/186=33, 158/2.2=32...(11) HB2 LEU 93 + QD PHE 92 OK 42 83 53 97 2.3-5.7 158/2.2=39, 3.1/3296=31, 4.0/440=29, ~164=26...(17) HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.6-6.8 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.6-7.4 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.3-8.4 HG LEU 122 - QD PHE 92 far 0 73 0 - 8.9-11.2 HB3 GLU 81 - QD PHE 92 far 0 60 0 - 9.1-12.2 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 9.9-12.5 Violated in 2 structures by 0.01 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 115 + QD PHE 92 OK 97 99 100 98 2.4-3.5 1687=74, 1688/2.2=53, 1678/147=29, 1679/148=25...(20) HG LEU 62 + QD PHE 92 OK 37 83 45 99 1.9-5.1 2.1/147=54, ~166=29, ~2309=26, 884/186=24...(22) Violated in 2 structures by 0.01 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 2.0-3.1 2308=96, 166/2.2=64, 2361/2395=44, 8212/2.4=43...(28) QD1 LEU 73 - QD PHE 92 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 3.1-3.7 165/2.2=70, 2.1/153=55, 3353=51, 182/3.8=41...(22) Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 65 + QD PHE 92 OK 82 83 100 99 2.4-3.6 2395=52, 2.1/2402=37, 3233/2.4=35, 2261/147=34...(23) QD2 LEU 93 + QD PHE 92 OK 50 73 73 94 1.8-4.4 164/2.2=56, 3318/148=31, 2.1/3296=26, 2.1/3284=20...(15) Violated in 5 structures by 0.01 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.98: QG1 VAL 88 + QD PHE 92 OK 96 100 98 99 3.6-4.3 2262/147=54, 2760=42, 1159/1149=33, 1169/4.5=32...(14) QD1 LEU 93 + QD PHE 92 OK 57 63 93 97 1.8-4.6 ~164=44, 766/4.6=34, ~3290=34, 2.1/3289=33...(16) HB3 LEU 96 - QD PHE 92 far 14 95 15 - 2.9-6.4 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 4.9-5.5 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.4-6.3 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 5.6-7.4 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 7.6-8.3 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.6-10.6 Violated in 8 structures by 0.02 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.64: QG1 VAL 119 + QD PHE 92 OK 64 65 100 98 4.0-4.6 3973/2.2=54, 3319/148=45, ~3977=42, 3949/153=33...(15) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.6-9.6 Violated in 19 structures by 0.31 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.99: HB2 PRO 112 + QD PHE 92 OK 93 93 100 99 3.1-4.6 2266/147=55, ~111=52, 2.3/108=44, 1.8/144=40...(13) HB3 PRO 58 + QD PHE 92 OK 86 98 88 100 3.7-5.3 159/2.2=62, 170/3.8=59, ~156=50, 8254=46...(16) HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.1-6.7 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.7-7.8 QB GLN 59 - QD PHE 92 far 0 68 0 - 6.7-7.9 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 7.4-9.2 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 7.8-9.9 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 96 + QD PHE 92 OK 96 99 98 100 3.1-5.4 2.1/148=87, 167/2.2=81, 183/3.8=59, ~165=58...(15) Violated in 3 structures by 0.12 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.77: HB2 PHE 92 + QE PHE 92 OK 77 83 100 94 4.4-4.4 4.4=62, 3238/166=26, 6.1/112=22, 429/6.5=19...(11) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 8.1-12.4 Violated in 20 structures by 0.62 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 8 65 13 - 4.6-6.8 Violated in 20 structures by 1.52 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.0-3.5 168/2.2=83, 1.8/159=67, 2.3/110=64, 2170=62...(23) QG GLN 105 - QE PHE 92 far 0 97 0 - 5.6-8.5 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 5.6-8.7 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 5.8-8.6 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.99: HB VAL 119 + QE PHE 92 OK 98 98 100 100 2.9-4.7 2.1/163=82, 169/2.2=62, 2.1/3977=61, ~174=50...(12) HG2 PRO 58 + QE PHE 92 OK 69 87 80 100 3.9-5.3 2.3/156=65, 2.3/159=58, ~170=46, ~168=46...(18) HG3 GLU 114 - QE PHE 92 far 0 98 0 - 5.9-8.1 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.2-7.3 QG GLU 54 - QE PHE 92 far 0 92 0 - 6.2-8.9 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.4-8.4 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 6.8-8.6 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 8.8-12.1 Violated in 6 structures by 0.07 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 2 out of 9 assignments used, quality = 0.56: HB2 LEU 93 + QE PHE 92 OK 37 83 48 93 2.8-6.6 3.1/164=49, 2.9/112=40, 3258/165=20, ~3296=17...(14) QB ALA 61 + QE PHE 92 OK 31 89 38 92 3.2-5.6 233/109=37, 882/187=28, 1666=27, 1605/110=25...(10) HB3 PRO 109 - QE PHE 92 far 0 73 0 - 4.3-5.9 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 4.3-5.8 HG LEU 118 - QE PHE 92 far 0 73 0 - 4.5-5.4 HG LEU 122 - QE PHE 92 far 0 73 0 - 6.8-9.1 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.1-8.5 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.0-10.7 HB3 GLU 81 - QE PHE 92 far 0 60 0 - 9.6-13.0 Violated in 16 structures by 0.46 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.92: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 2.0-3.5 170/2.2=78, 1.8/156=70, 2.3/110=58, ~168=52...(22) HG2 PRO 109 - QE PHE 92 poor 19 90 65 33 4.0-5.8 1685/1688=23, 3889/3893=6, 3595/3580=6 HB2 PRO 112 - QE PHE 92 far 2 99 3 - 4.8-5.9 QB GLU 114 - QE PHE 92 far 0 73 0 - 5.6-7.0 QB GLN 59 - QE PHE 92 far 0 83 0 - 6.1-7.2 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 6.5-9.1 QB GLN 105 - QE PHE 92 far 0 100 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.23: QB ALA 95 + QE PHE 92 OK 23 98 25 95 4.6-6.3 3311/167=46, 1716/5.6=35, 5.7/165=34, 3274/112=31...(12) Violated in 20 structures by 1.34 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 2.2-3.9 176/2.2=70, 1657=54, 8208/166=50, 1294/130=44...(22) QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.4-8.5 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.5-10.2 Violated in 1 structures by 0.01 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 2.0-3.0 3973=95, 174/2.2=67, 3951/165=47, 2.1/3977=45...(20) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.51: QD2 LEU 93 + QE PHE 92 OK 51 60 90 94 2.1-4.4 3.9/112=32, 3318/165=32, 3.1/158=28, 3290=26...(13) QD1 LEU 65 - QE PHE 92 far 5 92 5 - 4.2-5.3 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.5-11.2 Violated in 11 structures by 0.35 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.1-3.1 148/2.2=66, 3354=64, 2.1/167=63, 3951/163=59...(22) Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 3.6-4.2 147/2.2=72, 2309=72, 8208/162=51, 3746/111=45...(23) Violated in 10 structures by 0.08 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.9-4.5 3349=89, 2.1/165=78, 3949/163=65, 183/2.2=62...(16) Violated in 3 structures by 0.05 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.87: HB2 PRO 58 + HZ PHE 92 OK 87 100 88 100 2.6-5.4 1.8/170=73, 156/2.2=54, 2.3/116=49, 2133/174=35...(19) QG GLN 105 - HZ PHE 92 far 0 97 0 - 6.1-9.7 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 6.3-9.6 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 6.6-9.9 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 8.5-13.2 Violated in 10 structures by 0.27 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.97: HB VAL 119 + HZ PHE 92 OK 95 98 98 100 2.4-4.5 2.1/174=74, 2.1/181=68, 3966=50, ~163=42...(14) HG2 PRO 58 + HZ PHE 92 OK 24 87 28 100 3.8-6.4 2.3/170=69, 2.3/168=68, 3.8/116=38, ~156=34...(15) QB GLN 107 - HZ PHE 92 far 0 83 0 - 6.3-8.2 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 6.3-9.8 QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.4-10.9 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 7.4-9.2 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 8.9-10.8 Violated in 6 structures by 0.12 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.80: HB3 PRO 58 + HZ PHE 92 OK 80 92 88 100 1.9-5.0 1.8/168=72, 2.3/116=48, 159/2.2=48, 2138/176=39...(18) HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 5.2-7.8 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.0-7.6 QB GLN 59 - HZ PHE 92 far 0 83 0 - 6.4-8.9 QB GLU 114 - HZ PHE 92 far 0 73 0 - 6.8-8.3 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 7.4-9.8 QB GLN 105 - HZ PHE 92 far 0 100 0 - 7.8-10.2 Violated in 13 structures by 0.28 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 8 assignments used, quality = 0.52: HG LEU 118 + HZ PHE 92 OK 52 73 83 86 4.0-5.7 2.1/3919=21, 7.0/174=21, 7.0/181=20, 4.8/627=20...(11) HB2 LEU 93 - HZ PHE 92 far 4 83 5 - 4.6-8.2 QB ALA 61 - HZ PHE 92 far 0 89 0 - 5.2-7.7 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 5.4-7.9 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.0-7.8 HG LEU 122 - HZ PHE 92 far 0 73 0 - 6.6-8.9 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.2-11.0 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.7-9.7 Violated in 18 structures by 0.61 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.7-2.2 163/2.2=64, 2.1/181=61, 3972=56, 2.1/169=49...(21) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 116 + HZ PHE 92 OK 88 90 98 100 3.1-4.3 162/2.2=67, 2.1/117=57, 2138/170=46, 2132/168=41...(17) QG2 THR 56 - HZ PHE 92 far 0 83 0 - 7.1-10.7 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.5-12.4 Violated in 12 structures by 0.14 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 115 + HZ PHE 92 OK 99 100 100 99 1.9-3.7 1688/2.2=82, 1687/3.8=60, 4.6/176=46, 1679/182=42...(11) HG LEU 62 + HZ PHE 92 OK 23 92 28 93 4.1-7.7 ~166=49, ~2309=45, ~2302=38, 2298/3.8=36...(6) Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QE PHE 92 OK 99 100 100 99 1.7-1.9 1688=66, 1687/2.2=54, 178/2.2=33, 3742/111=29...(18) HG LEU 62 + QE PHE 92 OK 34 92 40 92 2.8-6.2 2.1/166=48, ~147=29, ~2308=28, 884/187=25...(11) QB ALA 55 - QE PHE 92 far 0 71 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 1.8-3.5 2.1/174=75, 2.1/169=55, 3977/2.2=50, ~163=43...(22) HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 2.4-3.3 165/2.2=85, 2.1/183=79, 3951/174=75, 148/3.8=60...(14) Violated in 0 structures by 0.00 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.84: QD2 LEU 96 + HZ PHE 92 OK 84 93 90 100 2.4-5.3 2.1/182=67, 167/2.2=66, 3949/174=65, 1753/181=57...(10) Violated in 4 structures by 0.16 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.24: HD2 ARG 44 + HH2 TRP 72 OK 24 81 30 98 4.8-6.3 1.8/200=80, ~186=54, ~199=36, 1838/2.5=21...(7) QD ARG 74 - HH2 TRP 72 far 0 98 0 - 8.4-11.3 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.1-11.8 Violated in 20 structures by 1.27 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 44 + HZ2 TRP 72 poor 19 83 23 - 4.8-5.9 QD ARG 74 + HZ2 TRP 72 far 0 99 0 - 6.9-10.7 HD3 PRO 75 + HZ2 TRP 72 far 0 71 0 - 8.9-11.9 HD2 ARG 70 + HZ2 TRP 72 far 0 71 0 - 9.9-13.5 Violated in 20 structures by 1.05 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 44 + HZ2 TRP 72 OK 97 100 100 97 3.3-4.2 200/2.5=56, 3.0/199=49, ~184=37, 1836/2.8=33...(12) HB2 CYS 69 - HZ2 TRP 72 far 15 99 15 - 3.1-8.6 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 7.0-9.1 Violated in 6 structures by 0.10 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 + HZ2 TRP 72 far 9 68 13 - 3.3-10.1 QB GLU 90 + HZ2 TRP 72 far 0 97 0 - 7.2-9.5 Violated in 20 structures by 3.47 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 41 + HZ2 TRP 72 far 2 71 3 - 4.4-10.1 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 6.3-9.3 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 9.1-12.3 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 9.8-15.0 Violated in 19 structures by 2.45 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 1 out of 10 assignments used, quality = 0.27: HG LEU 86 + HZ2 TRP 72 OK 27 76 38 95 3.7-8.3 2.1/3081=53, 2.1/193=39, 3066/198=31, ~3072=26...(13) HG LEU 87 - HZ2 TRP 72 poor 17 68 25 - 1.5-7.9 HB3 GLU 41 - HZ2 TRP 72 far 2 95 3 - 4.8-8.9 HB2 LEU 86 - HZ2 TRP 72 far 2 87 3 - 4.6-6.7 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 5.5-9.5 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.2-8.1 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.8-9.7 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 8.5-10.1 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.0-12.6 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 9.3-12.1 Violated in 19 structures by 1.99 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.40: ?HB3 LEU 73 + HZ2 TRP 72 OK 40 84 60 80 3.7-6.0 255/2.8=66, 1781/198=33, 3051/193=7, 853/1935=6 HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 5.6-7.7 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 8.3-13.4 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 9.0-13.1 Violated in 17 structures by 0.99 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.76: QD2 LEU 87 + HZ2 TRP 72 OK 62 100 63 99 1.8-7.3 204/2.5=78, 3134/198=50, 215/119=42, ~205=38...(13) ?HB3 LEU 73 + HZ2 TRP 72 OK 37 100 55 67 3.7-6.0 1894/198=40, 1896/1935=23, 1895/1926=16, 2649/1853=13 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 8.8-16.1 Violated in 11 structures by 0.21 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.88: QD2 LEU 86 + HZ2 TRP 72 OK 76 99 78 99 2.0-6.9 2.1/190=77, 2.1/3081=60, 3078=31, ~3072=29...(14) ?HB3 LEU 73 + HZ2 TRP 72 OK 50 100 60 83 3.7-6.0 224/5.0=60, 259/2.8=57 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 7.2-11.4 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.3-9.8 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 9.2-12.2 Violated in 3 structures by 0.03 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.72: QD1 LEU 86 + HZ2 TRP 72 OK 47 71 68 99 2.0-6.0 2.1/190=75, 3081=47, 3068/198=44, 2.1/193=42...(15) ?HB3 LEU 73 + HZ2 TRP 72 OK 47 92 60 85 3.7-6.0 260/2.8=57, 225/5.0=52, 2650/1853=25 Violated in 8 structures by 0.10 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HZ2 TRP 72 OK 84 96 88 100 2.4-6.0 2.1/198=90, 3.1/191=77, ~207=56, 2.1/1935=48...(26) HB3 ARG 44 + HZ2 TRP 72 OK 82 100 83 100 3.7-5.7 2.9/199=73, 3.6/186=72, ~256=43, 261/2.8=33...(13) ?HB3 LEU 73 - HZ2 TRP 72 poor 13 41 78 40 3.7-6.0 1777/198=15, 1915/1935=7, 261/2.8=7, 237/1853=6...(7) QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.6-13.6 Violated in 5 structures by 0.04 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.3-3.7 207/2.5=64, 3.1/191=59, 3068/3081=47, 1787=46...(22) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.85: HG3 ARG 44 + HZ2 TRP 72 OK 85 97 88 99 3.3-5.4 3.0/186=71, 263/2.8=45, ~200=36, ~184=35...(16) Violated in 19 structures by 0.55 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.82: HD3 ARG 44 + HH2 TRP 72 OK 82 100 83 99 3.6-5.3 186/2.5=76, 1.8/184=74, ~199=34, 1836/5.0=30...(9) HB2 CYS 69 - HH2 TRP 72 far 12 99 13 - 4.7-7.4 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 6.7-8.8 Violated in 9 structures by 0.38 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 72 far 0 100 0 - 5.5-8.0 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 9.8-13.0 Violated in 20 structures by 2.66 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 7.4-9.5 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 8.4-9.9 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 8.7-10.5 Violated in 20 structures by 2.81 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 3 out of 10 assignments used, quality = 0.94: HB2 LEU 86 + HH2 TRP 72 OK 80 87 95 98 3.3-5.2 1.8/3072=58, ~190=35, 3074=31, ~3081=29...(14) HG LEU 86 + HH2 TRP 72 OK 51 76 68 99 2.0-7.4 190/2.5=72, 3.0/3072=48, ~3081=38, 3066/207=34...(14) HG LEU 87 + HH2 TRP 72 OK 39 68 58 100 2.3-6.3 2.1/204=91, 2.1/205=77, 3.7/120=55, ~215=44...(13) HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 5.9-9.7 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 6.1-9.4 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 6.3-8.5 QE MET 83 - HH2 TRP 72 far 0 98 0 - 6.5-8.1 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 9.1-10.6 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 9.6-13.1 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 9.7-12.5 Violated in 1 structures by 0.01 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 87 + HH2 TRP 72 OK 84 100 85 99 2.0-5.9 3090=64, 2.1/205=48, 215/2.4=44, 847/120=36...(15) ?HB3 LEU 73 - HH2 TRP 72 far 2 100 3 - 3.7-6.5 Violated in 13 structures by 0.43 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.72: QD1 LEU 87 + HH2 TRP 72 OK 72 100 73 100 3.2-5.7 2.1/204=86, 3133/207=46, 4.0/120=46, ~215=40...(17) ?HB3 LEU 73 - HH2 TRP 72 far 17 95 18 - 3.7-6.5 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 5.3-7.4 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 6.7-11.1 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 9.1-11.5 Violated in 16 structures by 0.60 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.92: QD1 LEU 73 + HH2 TRP 72 OK 84 96 88 100 2.7-5.5 2.1/207=82, 3110/204=70, 3115/205=60, ~198=51...(23) HB3 ARG 44 + HH2 TRP 72 OK 51 100 53 98 3.7-6.4 3.6/200=60, 3.6/184=58, ~199=39, 195/2.5=30...(12) ?HB3 LEU 73 - HH2 TRP 72 poor 18 41 45 - 3.7-6.5 Violated in 6 structures by 0.09 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.5-4.1 198/2.5=69, 3134/204=68, 218/2.4=61, 3133/205=53...(23) Violated in 1 structures by 0.01 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.61: ?HB3 LEU 73 + HE3 TRP 72 OK 61 100 63 98 2.9-5.7 2555/123=64, 1894/211=59, 753/6.3=41, 1895/210=34...(9) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 5.3-10.7 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 8.6-16.2 Violated in 18 structures by 0.70 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 5 assignments used, quality = 0.85: QD1 LEU 87 + HE3 TRP 72 OK 61 76 83 98 1.6-6.2 216/2.5=50, ~215=44, 2.1/3089=41, 3133/211=37...(11) ?HB3 LEU 73 + HE3 TRP 72 OK 48 96 65 77 2.9-5.7 2634/124=27, 2636/122=27, 1932/211=19, 754/6.3=16...(8) HG LEU 73 + HE3 TRP 72 OK 24 60 40 99 2.8-6.7 2.1/211=68, 3.0/208=61, ~218=40, 2.1/210=39...(14) QD1 LEU 84 - HE3 TRP 72 poor 17 76 30 74 3.8-6.9 3067/211=40, 2997/1925=26, 1933/208=16, 2556/123=15...(6) QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.5-13.5 Violated in 2 structures by 0.03 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.3-4.9 2.1/211=71, 3.1/208=61, 1925=52, ~218=43...(21) HB3 ARG 44 + HE3 TRP 72 OK 64 99 83 79 1.9-6.4 5.8/125=26, 217/2.5=22, 206/325=19, 226/5.1=18...(8) ?HB3 LEU 73 - HE3 TRP 72 poor 11 40 68 41 2.9-5.7 1777/211=13, 755/6.3=7, 1915/1934=6, 237/8.0=5...(9) QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.4-13.9 Violated in 3 structures by 0.05 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.4-4.7 218/2.5=66, 3.1/208=63, 207/325=56, 2.1/210=42...(21) Violated in 5 structures by 0.08 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.64: HB2 TRP 72 + HZ3 TRP 72 OK 64 100 68 95 4.8-5.0 122/2.5=61, ~124=46, 2638/213=34, 6.4=24...(10) Violated in 20 structures by 0.96 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.29: HA CYS 69 + HZ3 TRP 72 OK 29 90 35 92 3.5-7.7 123/2.5=73, 2638/212=41, 2637/6.4=24, 2556/216=12...(7) Violated in 20 structures by 1.60 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HZ3 TRP 72 far 2 100 3 - 4.8-6.2 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 5.7-8.0 HD3 ARG 78 + HZ3 TRP 72 far 0 99 0 - 8.6-15.9 Violated in 20 structures by 1.46 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 87 + HZ3 TRP 72 OK 90 100 90 100 1.8-5.1 204/2.4=80, 2.1/216=49, 3134/218=48, ~205=40...(12) ?HB3 LEU 73 - HZ3 TRP 72 far 10 100 10 - 3.0-6.3 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 8.5-16.0 Violated in 5 structures by 0.16 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.71: QD1 LEU 87 + HZ3 TRP 72 OK 62 76 83 99 1.8-5.4 2.1/215=74, ~204=49, 3094/2.5=45, 205/2.4=39...(11) HG LEU 73 + HZ3 TRP 72 OK 24 60 40 99 3.4-6.9 2.1/218=66, 2.1/217=41, ~207=41, ~211=39...(18) ?HB3 LEU 73 - HZ3 TRP 72 far 17 96 18 - 3.0-6.3 QD1 LEU 84 - HZ3 TRP 72 far 8 76 10 - 4.0-6.7 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 7.6-13.0 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.3-12.9 Violated in 4 structures by 0.08 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.9-4.8 2.1/218=76, 3110/215=67, ~207=49, ~211=47...(21) HB3 ARG 44 + HZ3 TRP 72 OK 52 97 75 72 2.4-6.9 210/2.5=27, 206/2.4=25, 195/4.3=20, 261/5.9=15...(8) ?HB3 LEU 73 - HZ3 TRP 72 poor 15 40 38 - 3.0-6.3 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.0-13.2 Violated in 1 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.3-5.0 207/2.4=70, 211/2.5=66, 3134/215=62, 198/119=49...(20) Violated in 4 structures by 0.09 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + HD1 TRP 72 OK 94 97 100 96 2.8-3.3 3.9=59, 3.0/50=53, 2633/223=34, 228/5.4=19...(12) QB PRO 40 + HD1 TRP 72 OK 79 89 93 96 1.7-4.4 2.2/221=59, 2.2/51=55, 2.2/222=44, 1567=31...(10) HA ARG 44 - HD1 TRP 72 far 2 83 3 - 3.8-6.9 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.54: HG2 PRO 40 + HD1 TRP 72 OK 54 76 83 87 3.0-6.7 1.8/222=54, 3.8/51=40, 2.2/1567=39, 6.4/52=15 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.0-8.6 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 7.4-13.3 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 9.1-12.4 Violated in 18 structures by 0.50 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 40 + HD1 TRP 72 OK 81 99 83 99 3.7-7.1 1.8/221=91, 2.2/1567=58, 1546/51=57, 6.4/52=23 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 7.7-11.4 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 8.2-12.9 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.7-11.3 Violated in 14 structures by 0.47 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.42: QB ALA 43 + HD1 TRP 72 OK 42 95 45 98 2.7-5.6 1651=55, 1632/50=44, 1631/51=36, 3.6/54=31...(14) ?HB3 LEU 73 - HD1 TRP 72 poor 14 45 30 - 3.5-5.7 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 6.7-10.3 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.1-11.7 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 8.6-11.2 Violated in 18 structures by 1.01 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.40: ?HB3 LEU 73 + HD1 TRP 72 OK 40 100 60 67 3.5-5.7 259/2.6=57, 193/5.0=23 QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 5.9-9.3 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 6.0-9.4 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 7.5-11.5 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 8.9-12.7 Violated in 13 structures by 0.65 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.40: ?HB3 LEU 73 + HD1 TRP 72 OK 40 91 58 77 3.5-5.7 260/2.6=57, 2650/7.3=29, 194/5.0=24 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 6.2-9.3 Violated in 13 structures by 0.74 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.88: HB3 ARG 44 + HD1 TRP 72 OK 81 97 85 98 2.7-6.1 3.8/54=51, ~256=34, 5.8/223=34, 5.0/648=30...(15) QD1 LEU 73 + HD1 TRP 72 OK 37 73 50 100 4.2-6.1 2.1/227=70, 3.1/225=62, ~262=34, ~1791=33...(20) ?HB3 LEU 73 - HD1 TRP 72 poor 10 43 63 36 3.5-5.7 1777/227=11, 261/2.6=6, 283/5.4=5, 755/316=5...(9) Violated in 11 structures by 0.12 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.82: QD2 LEU 73 + HD1 TRP 72 OK 82 99 83 100 3.1-5.3 3.1/225=65, 1786=55, 262/2.6=51, 198/5.0=40...(18) Violated in 15 structures by 0.48 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.5-4.0 241/2.2=81, 2728/3485=59, 1.8/3423=54, 2.3/3429=53...(16) QD ARG 124 - QE TYR 52 far 0 65 0 - 7.8-11.4 QD ARG 103 - QE TYR 52 far 0 100 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: QB TYR 52 + QE TYR 52 OK 99 100 100 100 3.9-4.0 3.9=73, 2.5/2068=38, 1749/240=37, ~41=36...(19) HB2 ASP 120 - QE TYR 52 far 0 71 0 - 5.9-6.8 Violated in 20 structures by 0.42 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.94: HB2 PRO 58 + QE TYR 52 OK 94 95 100 100 3.1-4.5 2.3/46=77, 3.0/48=63, 2131/238=44, ~42=38...(15) HG2 GLU 60 - QE TYR 52 far 13 100 13 - 4.4-7.8 QG GLN 105 - QE TYR 52 far 0 99 0 - 8.8-11.1 Violated in 8 structures by 0.11 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 2 out of 7 assignments used, quality = 0.97: QG GLU 54 + QE TYR 52 OK 89 93 98 98 1.9-3.8 2.1/232=60, 243/2.2=59, 2190=51, 3.4/2183=37...(17) HB VAL 119 + QE TYR 52 OK 68 99 78 89 3.4-5.4 2.1/238=57, ~250=28, 2.1/8240=24, 169/115=21...(9) HG2 PRO 97 - QE TYR 52 far 10 99 10 - 3.7-5.1 HG2 PRO 58 - QE TYR 52 far 0 89 0 - 4.2-5.0 QG GLU 125 - QE TYR 52 far 0 68 0 - 7.0-12.6 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.9-11.0 QB GLN 107 - QE TYR 52 far 0 81 0 - 9.9-11.2 Violated in 9 structures by 0.06 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.56: QB GLU 54 + QE TYR 52 OK 56 60 95 98 3.0-4.4 2.1/2190=53, 2.5/2183=52, ~243=36, ~2191=27...(15) HB3 PRO 58 - QE TYR 52 poor 13 63 20 - 2.7-5.2 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 4.7-6.3 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 6.2-9.2 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.6-9.5 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 6.6-13.2 QB GLU 99 - QE TYR 52 far 0 100 0 - 7.6-8.6 Violated in 18 structures by 0.40 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 7 assignments used, quality = 0.92: QB ALA 61 + QE TYR 52 OK 92 96 100 96 2.6-3.5 244/2.2=61, 1664=47, 1605/46=33, 1768/236=24...(12) HG LEU 122 - QE TYR 52 far 0 60 0 - 6.1-9.0 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 7.5-9.9 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 8.1-11.9 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 8.1-11.6 HG LEU 118 - QE TYR 52 far 0 60 0 - 8.2-9.2 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 8.5-10.7 Violated in 20 structures by 0.39 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.67: HG12 ILE 100 + QE TYR 52 OK 67 68 100 99 2.7-4.8 2.1/3485=77, ~3486=46, 3.2/237=36, 3469/240=29...(10) QB ALA 95 - QE TYR 52 far 0 98 0 - 5.5-6.4 QG ARG 66 - QE TYR 52 far 0 96 0 - 9.6-13.0 Violated in 4 structures by 0.10 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + QE TYR 52 far 0 100 0 - 5.5-6.5 QB ALA 115 + QE TYR 52 far 0 73 0 - 5.7-8.1 QB ALA 102 + QE TYR 52 far 0 89 0 - 9.2-10.0 Violated in 20 structures by 1.26 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + QE TYR 52 OK 100 100 100 100 3.2-3.7 1768/233=68, 1769=65, 248/2.2=63, 894/871=40...(17) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 8 assignments used, quality = 1.00: QD1 ILE 100 + QE TYR 52 OK 95 97 100 98 2.0-3.9 3485=61, 2.1/234=47, 3486/2.2=44, 3472/240=42...(10) QG2 ILE 100 + QE TYR 52 OK 92 98 100 94 3.1-4.2 3465/240=45, 3.0/3485=44, 3.2/234=38, 1614/228=25...(10) HB3 LEU 96 - QE TYR 52 poor 14 60 23 - 2.9-5.6 QD2 LEU 122 - QE TYR 52 far 2 76 3 - 3.9-8.7 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.1-7.0 QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.3-6.2 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 6.7-9.8 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 7.3-9.5 Violated in 2 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 52 OK 98 98 100 100 2.6-4.1 250/2.2=59, 3974=58, 1753/240=44, 2131/230=34...(16) HG LEU 65 - QE TYR 52 far 0 100 0 - 7.0-10.5 Violated in 15 structures by 0.14 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 3.8-5.0 2.1/240=92, 251/2.2=78, 1754/238=65, ~252=65...(15) Violated in 15 structures by 0.14 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QE TYR 52 OK 97 100 98 100 1.9-4.2 252/2.2=73, 3346=62, 1753/238=50, 2.1/239=46...(18) Violated in 3 structures by 0.08 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 2.2-3.4 2.3/245=69, 228/2.2=55, 1.8/40=47, 3327/252=46...(15) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.0-9.3 QD ARG 103 - QD TYR 52 far 0 100 0 - 8.9-11.6 QD ARG 124 - QD TYR 52 far 0 81 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 1 out of 6 assignments used, quality = 0.62: QG GLU 54 + QD TYR 52 OK 62 83 78 96 3.1-5.3 2190/2.2=41, ~232=34, 2191=32, 3.4/2184=30...(17) HG2 PRO 97 - QD TYR 52 far 0 100 0 - 4.3-5.4 HB VAL 119 - QD TYR 52 far 0 93 0 - 4.6-6.5 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 5.8-6.5 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.6-9.6 QG GLU 125 - QD TYR 52 far 0 83 0 - 7.6-14.3 Violated in 20 structures by 0.99 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 7 assignments used, quality = 0.91: QB ALA 61 + QD TYR 52 OK 91 96 100 95 1.8-2.4 233/2.2=56, 1665=48, 266/60=30, 1605/42=25...(13) HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.0-8.7 HG LEU 122 - QD TYR 52 far 0 60 0 - 7.9-10.7 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 7.9-10.7 HG LEU 118 - QD TYR 52 far 0 60 0 - 9.3-10.0 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.5-11.7 HB2 ARG 124 - QD TYR 52 far 0 99 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.63: HG3 PRO 97 + QD TYR 52 OK 63 99 65 99 3.8-5.1 2.3/241=61, 2.3/40=40, ~228=30, 3432=30...(14) HB3 PRO 58 - QD TYR 52 far 9 89 10 - 4.0-5.8 QB GLN 59 - QD TYR 52 far 0 87 0 - 7.1-8.0 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 7.7-10.2 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.2-10.2 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 9.6-12.0 Violated in 20 structures by 0.85 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 95 + QD TYR 52 OK 97 100 98 100 3.6-4.6 1713/2.1=70, 8166/41=55, 1723/60=50, 1727/62=45...(19) QG ARG 66 - QD TYR 52 far 0 87 0 - 8.7-12.3 Violated in 18 structures by 0.45 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 0 90 0 - 5.9-6.6 QB ALA 102 + QD TYR 52 far 0 100 0 - 9.3-10.1 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 9.9-11.4 Violated in 20 structures by 1.69 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 3.2-4.1 236/2.2=78, 1768/244=77, 818/63=55, 2078/2088=50...(14) HB3 LEU 62 - QD TYR 52 far 0 68 0 - 5.5-8.6 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 7 assignments used, quality = 0.90: QD1 ILE 100 + QD TYR 52 OK 70 87 85 95 2.8-4.4 3485/2.2=47, 3486=47, 3472/252=43, 2728/241=39...(7) HB3 LEU 96 + QD TYR 52 OK 67 78 88 98 1.9-4.3 3.1/252=55, 3.1/251=39, 4.8/241=30, ~240=25...(12) QG2 ILE 100 - QD TYR 52 far 5 100 5 - 4.2-5.4 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.7-6.0 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 6.3-8.8 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 6.3-8.1 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 7.8-10.1 Violated in 10 structures by 0.07 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.67: QG2 VAL 119 + QD TYR 52 OK 67 98 70 98 3.6-4.9 238/2.2=74, 1753/252=56, 1754/251=37, ~8240=35...(7) HG LEU 65 - QD TYR 52 far 0 100 0 - 5.6-8.7 Violated in 19 structures by 0.77 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 3.5-4.7 2.1/252=92, 239/2.2=67, 1754/250=56, ~240=55...(12) Violated in 13 structures by 0.06 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 96 + QD TYR 52 OK 96 100 98 99 1.8-3.8 240/2.2=57, 1749/2.1=43, 2.1/251=43, 1753/250=39...(11) Violated in 3 structures by 0.06 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: HA CYS 49 + HE1 HIS 51 far 0 100 0 - 10.0-11.2 Violated in 20 structures by 6.08 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 1 out of 4 assignments used, quality = 0.30: HD2 PRO 97 + HE1 HIS 51 OK 30 97 83 38 4.7-6.5 789/7.9=26, 6.4/1726=16 HD3 PRO 98 - HE1 HIS 51 far 3 63 5 - 5.8-8.5 HA GLU 54 - HE1 HIS 51 far 0 73 0 - 7.0-8.7 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 8.6-11.7 Violated in 13 structures by 0.63 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.63: HB3 HIS 51 + HE1 HIS 51 OK 63 81 100 78 4.7-4.8 5.3=62, 784/7.4=23, 8.8/64=14, 2046/1726=13 Violated in 20 structures by 0.18 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 + HE1 HIS 51 far 5 90 5 - 4.1-7.5 HG2 PRO 98 + HE1 HIS 51 far 0 85 0 - 8.0-10.7 Violated in 20 structures by 1.98 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.30: HB2 GLU 53 + HE1 HIS 51 OK 30 78 48 81 4.3-7.9 3.0/64=58, 2.5/2092=54 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 5.4-7.7 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 9.1-12.5 QB ARG 123 - HE1 HIS 51 far 0 78 0 - 9.9-11.8 Violated in 20 structures by 1.47 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLU 53 + HE1 HIS 51 far 2 99 3 - 5.2-8.9 Violated in 20 structures by 2.44 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.62: HB2 PHE 50 + QE PHE 50 OK 62 63 100 99 4.4-4.4 4.4=99 HB2 PHE 47 - QE PHE 50 far 2 93 3 - 5.2-8.5 Violated in 2 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.87: QB TYR 52 + QE PHE 50 OK 87 87 100 100 3.3-4.3 2.1/60=78, 2.5/72=74, 2059/8164=43, 2065=42...(13) Violated in 6 structures by 0.04 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.4=87, 1.8/261=72, 2370/272=52, ~81=44...(11) HB2 CYS 69 - QE PHE 50 far 0 89 0 - 9.1-11.4 Violated in 20 structures by 0.20 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.95: HB2 GLN 64 + QE PHE 50 OK 95 99 100 95 2.0-3.6 275/2.2=62, 2330/71=42, 1.8/265=40, ~276=36...(8) QG GLU 54 - QE PHE 50 far 0 68 0 - 7.4-9.2 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 9.1-10.0 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLN 64 + QE PHE 50 OK 92 98 98 96 2.0-4.0 1.8/264=73, 276/2.2=46, ~275=42, 7.0/271=16...(9) QG GLU 53 + QE PHE 50 OK 85 100 93 92 3.1-5.2 2088/60=37, 2093/797=34, 2084/72=33, 2090=28...(9) HB2 LEU 68 - QE PHE 50 far 0 95 0 - 4.9-7.2 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.4-7.2 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 5.6-6.6 QG GLU 90 - QE PHE 50 far 0 97 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.8-2.0 2.1/71=57, 1667=56, 277/2.2=55, 244/60=47...(13) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.6-8.9 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 7.9-10.1 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 95 + QE PHE 50 OK 92 100 93 100 2.4-4.9 1723=89, 278/2.2=86, 246/60=49, 1712/271=45...(17) QG ARG 66 - QE PHE 50 far 0 71 0 - 6.8-9.6 QG ARG 48 - QE PHE 50 far 0 100 0 - 8.4-9.9 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.3-11.2 Violated in 18 structures by 0.49 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 7.6-8.5 Violated in 20 structures by 3.90 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 68 + QE PHE 50 OK 96 100 98 98 2.7-4.5 279/2.2=86, 2511=46, 2009/263=35, 2013/4.4=35...(9) Violated in 13 structures by 0.32 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.78: HG LEU 65 + QE PHE 50 OK 70 100 70 100 2.8-5.7 2.1/271=72, 2.1/272=70, 283/2.2=65, ~281=52...(11) QD2 LEU 68 + QE PHE 50 OK 26 99 28 96 4.3-6.9 2.1/269=74, ~279=54, ~2510=49, 283/2.2=17...(6) QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.1-8.4 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 7.5-11.4 Violated in 8 structures by 0.15 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.5-4.1 284/2.2=79, 2.1/272=68, 1598/266=55, ~281=51...(14) QD1 LEU 87 - QE PHE 50 far 0 89 0 - 7.6-10.2 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 8.1-10.5 Violated in 4 structures by 0.02 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 2.5-3.7 281/2.2=87, 2.1/271=75, 2.1/270=53, ~284=51...(18) Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.5 2.5=100 HB2 PHE 47 - QD PHE 50 far 2 99 3 - 3.3-6.8 QD ARG 46 - QD PHE 50 far 0 68 0 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.5 2.5=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.92: HB2 GLN 64 + QD PHE 50 OK 92 100 95 97 3.2-4.9 264/2.2=75, 1.8/276=64, ~265=27, 7.0/281=20...(7) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 5.8-9.0 QG GLU 54 - QD PHE 50 far 0 83 0 - 8.5-10.7 Violated in 11 structures by 0.34 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.91: HB3 GLN 64 + QD PHE 50 OK 88 100 93 95 3.3-4.8 1.8/275=70, ~264=47, 265/2.2=33, 2464/279=23...(8) HB2 LEU 68 + QD PHE 50 OK 23 68 35 95 4.0-5.9 3.1/279=70, ~269=31, ~2013=26, ~2009=25...(9) QG GLU 53 - QD PHE 50 far 2 90 3 - 4.3-6.3 QB GLU 67 - QD PHE 50 far 0 92 0 - 5.7-7.6 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 7.7-8.7 QB GLN 71 - QD PHE 50 far 0 100 0 - 8.9-10.9 QG GLU 90 - QD PHE 50 far 0 100 0 - 9.1-11.0 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.8-10.1 Violated in 11 structures by 0.21 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 99 3.4-4.0 266/2.2=76, 1666=46, 1598/284=44, ~71=39...(13) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.9-7.2 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.4-9.8 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 9.4-10.8 Violated in 13 structures by 0.10 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 4 assignments used, quality = 0.91: QB ALA 95 + QD PHE 50 OK 91 97 95 99 2.8-4.0 1722=76, 267/2.2=40, 1712/284=29, 8295/281=28...(17) QG ARG 46 - QD PHE 50 far 0 71 0 - 5.9-8.2 QG ARG 48 - QD PHE 50 far 0 100 0 - 6.7-8.1 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.1-9.9 Violated in 18 structures by 0.36 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 68 + QD PHE 50 OK 92 100 98 95 1.9-3.5 2510=64, 269/2.2=44, 2013/2.5=30, 2009/2.5=28...(9) Violated in 3 structures by 0.10 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 1.9-2.4 2403=65, 2.1/284=60, 2370/2.5=49, 2.1/283=48...(17) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 2 out of 4 assignments used, quality = 0.92: HG LEU 65 + QD PHE 50 OK 90 100 90 100 2.6-4.5 2.1/281=70, 2.1/284=65, 270/2.2=38, 8144/277=33...(13) QD2 LEU 68 + QD PHE 50 OK 24 99 25 96 3.7-6.0 2.1/279=75, ~269=33, ~2013=26, ~2009=25...(10) QD2 LEU 87 - QD PHE 50 far 0 68 0 - 6.6-10.3 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.6-9.4 Violated in 9 structures by 0.08 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.7-3.5 2.1/281=74, 2396=70, 271/2.2=56, 2.1/283=54...(16) QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.6-9.2 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.4-10.0 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.8-10.0 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.53: HA CYS 69 + HZ PHE 47 OK 39 98 40 100 3.6-6.7 2.9/86=69, ~311=51, 8233/294=49, ~91=48...(11) HB2 PHE 92 + HZ PHE 47 OK 23 100 25 92 5.2-7.1 1158/85=56, 5.9/87=39, 8286/292=35, 7.7/295=24...(7) HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 6.8-10.3 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.6-10.7 Violated in 16 structures by 0.32 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 6.2-8.6 Violated in 20 structures by 3.65 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 92 98 98 96 2.0-4.1 3.0/296=52, 4.2/321=31, 1.8/290=29, 3.1/8274=28...(13) QB GLN 91 + HZ PHE 47 OK 89 93 100 95 1.8-3.4 2.5/295=50, 2.5/87=46, 3.3/85=39, 314/2.2=28...(9) Violated in 1 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.94: HB VAL 88 + HZ PHE 47 OK 81 85 95 100 3.3-4.9 2.1/294=77, 2.1/293=77, 3.0/88=71, ~316=45...(14) HB2 LEU 87 + HZ PHE 47 OK 70 92 78 99 2.0-5.3 3.0/296=64, 1.8/288=44, 4.2/321=40, 3.1/8274=35...(12) Violated in 7 structures by 0.08 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.75: QD2 LEU 65 + HZ PHE 47 OK 75 100 75 100 2.5-5.6 319/2.2=82, 303/3.8=59, ~317=50, ~2397=47...(16) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 5.9-10.3 Violated in 7 structures by 0.38 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 65 + HZ PHE 47 OK 91 98 93 100 3.3-5.0 2397/2.2=68, 2.1/291=68, ~319=48, ~2405=47...(15) QD1 LEU 87 + HZ PHE 47 OK 70 76 93 99 1.8-4.7 2.1/296=76, 3.1/288=33, 5.0/321=33, 318/2.2=32...(17) QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 5.5-7.8 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 7.1-7.8 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.5-10.5 Violated in 2 structures by 0.03 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.74: QG1 VAL 88 + HZ PHE 47 OK 74 76 98 100 2.6-4.5 2.1/294=70, 8203=62, 3.2/88=60, ~316=39...(17) QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.6-9.5 Violated in 15 structures by 0.30 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 88 + HZ PHE 47 OK 92 92 100 100 1.8-4.2 2.1/293=68, 3.2/88=60, 8237/3.8=44, 4.0/321=35...(17) Violated in 5 structures by 0.07 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.54: HG3 GLN 91 + HZ PHE 47 OK 54 63 95 91 2.9-5.5 3.9/87=48, 1155/85=41, 2.5/288=39, 3216/291=30...(6) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.9-7.7 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 7.1-9.4 Violated in 2 structures by 0.14 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.57: HG LEU 87 + HZ PHE 47 OK 57 99 60 96 2.0-5.5 3099=46, 2.1/8274=37, 3.0/288=31, 1118/321=25...(13) QB ARG 48 - HZ PHE 47 far 0 85 0 - 5.2-7.3 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 5.3-7.7 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.0-8.8 HG LEU 86 - HZ PHE 47 far 0 100 0 - 6.5-9.5 QE MET 83 - HZ PHE 47 far 0 63 0 - 9.0-10.6 Violated in 16 structures by 0.84 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.6 2.4=100 HB2 PHE 50 + QD PHE 47 OK 56 81 95 73 2.4-4.4 2014/303=31, 2013/306=19, ~312=16, 309/2.2=16...(9) QD ARG 46 - QD PHE 47 far 2 68 3 - 4.4-7.5 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.6 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.5-8.0 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 8.1-9.4 Violated in 20 structures by 4.88 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.9-10.3 Violated in 20 structures by 5.35 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 100 1.7-3.4 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=42...(15) HB3 GLN 64 - QD PHE 47 far 0 63 0 - 4.8-7.4 QB GLN 71 - QD PHE 47 far 0 63 0 - 4.8-7.2 QG GLU 90 - QD PHE 47 far 0 60 0 - 6.1-9.3 QG GLU 53 - QD PHE 47 far 0 90 0 - 8.3-10.5 HG3 MET 83 - QD PHE 47 far 0 85 0 - 8.9-11.7 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.0-4.0 315/2.2=77, 3.1/303=72, 3.0/102=64, 3.1/2398=60...(19) HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.7-9.5 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.5-10.1 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.7-3.2 2404=88, 319/2.2=64, 2.1/2398=51, 3.1/302=42...(19) HG2 ARG 44 - QD PHE 47 poor 20 100 20 - 3.1-6.6 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.82: QD1 LEU 87 + QD PHE 47 OK 62 89 80 88 2.0-5.2 8274/3.8=32, 318/2.2=31, 6.6/3165=17, 6.6/2761=16...(12) QD1 LEU 65 + QD PHE 47 OK 52 100 53 100 3.6-5.2 2398=82, 2.1/303=80, 2397/2.2=67, 3.1/302=52...(17) QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.5-6.9 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.5-8.0 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.9-9.6 Violated in 10 structures by 0.16 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 68 + QD PHE 47 OK 95 100 95 100 3.5-4.6 2483/2.4=72, 2.1/306=70, 2530=57, 3.1/301=56...(18) HG LEU 65 + QD PHE 47 OK 54 98 55 100 1.9-5.4 2.1/303=74, 317/2.2=60, 2.1/2398=58, 3.0/302=49...(14) Violated in 4 structures by 0.04 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.9-3.6 3.1/301=55, 2.1/2530=51, ~2483=40, 3.1/2523=40...(18) Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 + QD PHE 47 far 0 93 0 - 6.1-7.3 QB ALA 63 + QD PHE 47 far 0 63 0 - 7.6-8.5 QG ARG 74 + QD PHE 47 far 0 98 0 - 8.5-10.9 Violated in 20 structures by 2.34 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.87: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HB3 PHE 92 + QE PHE 47 OK 24 100 25 94 5.0-6.2 3233/2397=53, 4.0/425=39, 2360/319=32, 7.2/98=22...(10) HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.2-8.8 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.8-9.0 HE2 LYS 80 - QE PHE 47 far 0 68 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.96: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.5 4.4=98, ~101=45, 742/6.3=29, 674/6.5=29...(11) HB2 PHE 50 + QE PHE 47 OK 46 63 90 81 4.1-5.8 1.8/312=37, 2014/319=35, 297/2.2=31, 8.2/1994=15...(6) Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QE PHE 47 far 0 65 0 - 7.1-8.7 Violated in 20 structures by 3.65 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.76: HB3 CYS 69 + QE PHE 47 OK 76 93 83 98 1.9-4.9 986/91=46, 1.8/2550=42, 2542/2.2=41, 2557/316=36...(12) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.9-8.5 Violated in 3 structures by 0.18 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.92: HB2 CYS 69 + QE PHE 47 OK 80 100 80 100 2.7-4.9 1.8/311=78, 2547/2.2=50, 2550=48, 984/91=48...(14) HB3 PHE 50 + QE PHE 47 OK 59 92 78 83 3.0-5.3 2370/319=51, 2010/2397=29, 1.8/309=22, ~297=19...(7) HD3 ARG 44 - QE PHE 47 far 7 98 8 - 3.6-8.7 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 6 assignments used, quality = 0.00: HB3 PRO 112 + QE PHE 47 far 0 100 0 - 5.8-7.3 QB ARG 46 + QE PHE 47 far 0 95 0 - 5.9-8.1 QB ALA 61 + QE PHE 47 far 0 87 0 - 6.4-7.5 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 8.3-10.1 HB3 GLU 113 + QE PHE 47 far 0 99 0 - 9.3-12.4 HB2 ARG 74 + QE PHE 47 far 0 97 0 - 9.4-12.5 Violated in 20 structures by 1.82 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 99 100 100 99 1.9-2.7 3.3/98=42, 3217/319=35, ~295=34, ~87=32...(14) HB3 LEU 87 + QE PHE 47 OK 95 100 100 96 1.8-2.9 288/2.2=33, ~296=32, ~8274=27, 5.8/95=25...(13) HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.6-2.0 302/2.2=63, 3.0/317=63, 3.1/319=63, 3.1/2397=56...(23) HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.8-7.9 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.0-8.1 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.2-4.3 8237/2.2=73, 3.2/95=54, 3164=50, ~293=43...(26) Violated in 5 structures by 0.08 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.8-4.1 2.1/319=71, 2.1/2397=62, 3.0/315=53, ~303=42...(17) QD2 LEU 68 - QE PHE 47 far 0 95 0 - 5.3-6.2 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.8-9.3 Violated in 10 structures by 0.07 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 2.4-3.8 2397=85, 2.1/319=75, 2.1/317=71, 2398/2.2=60...(23) QD1 LEU 87 + QE PHE 47 OK 75 76 100 98 1.8-4.5 ~296=42, 304/2.2=36, 8274/2.2=33, 3.1/314=28...(20) QD1 LEU 84 - QE PHE 47 far 2 76 3 - 4.3-7.1 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.3-9.5 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.8-3.6 2405=91, 303/2.2=69, 2.1/317=65, 2.1/2397=59...(26) HG2 ARG 44 - QE PHE 47 far 12 100 13 - 3.7-8.3 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.98: H HIS 51 + HD2 HIS 51 OK 98 100 100 98 3.2-4.7 784/4.0=62, 782/4.0=60, 142=49, 6.3/69=29...(11) H THR 56 - HD2 HIS 51 far 0 100 0 - 7.0-7.9 Violated in 8 structures by 0.10 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.9-4.2 3.0/88=84, 4.0/294=63, 4.0/293=63, ~95=45...(13) H GLU 113 - HZ PHE 47 far 0 73 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.3-3.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.88: HH2 TRP 72 + HE3 TRP 72 OK 88 97 100 91 4.3-4.3 4.3=55, 207/211=31, ~119=29, 204/3089=23...(10) QE PHE 47 - HE3 TRP 72 poor 20 87 23 - 3.5-9.3 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.5-13.3 Violated in 20 structures by 0.77 A. Peak 24 from fc12no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 29 from fc12no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 55 from fc12no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 92 from fc12no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 98 from fc12no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 111 from fc12no.peaks (1.28, 4.25, 63.14 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 131 from fc12no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 133 from fc12no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.10 A): 3 out of 11 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-3.0 3.0=100 QB GLU 67 + HA GLU 67 OK 92 92 100 100 2.1-2.5 2.5=100 QB GLN 59 + HA GLU 60 OK 90 90 100 99 3.7-3.9 2212/3.0=64, 5.1=52, 897/389=52, 2213/3.6=37...(11) QB GLN 71 - HA GLU 67 far 0 81 0 - 5.8-7.3 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.0-7.3 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.2-9.3 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.6-7.7 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.0-8.9 HG3 MET 83 - HA GLU 67 far 0 62 0 - 8.5-13.2 HB2 PRO 112 - HA GLU 67 far 0 53 0 - 9.7-11.0 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 135 from fc12no.peaks (2.41, 4.22, 59.32 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.6 3.7=100 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 7.5-8.5 HG2 GLU 81 - HA GLU 67 far 0 86 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 137 from fc12no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 206 from fc12no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 210 from fc12no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 248 from fc12no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 269 from fc12no.peaks (0.88, 2.19, 34.56 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 296 from fc12no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 poor 15 67 23 - 3.6-7.1 HB3 GLU 113 - HB2 GLU 81 far 12 81 15 - 3.9-7.3 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.5-9.8 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.6-10.5 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 8.7-11.9 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 4 out of 13 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 + HB2 ARG 74 OK 24 59 78 52 3.0-5.4 ~1012=22, 7.6=13, 8.9/1270=10, ~311=9...(7) QB GLN 82 + HB3 GLU 81 OK 23 92 28 92 4.0-5.4 3.4/2919=41, 6.0/2920=25, 6.2=24, ~2922=24...(11) QG PRO 75 - HB2 ARG 74 poor 16 50 33 - 4.3-6.1 HB2 GLU 81 - HB3 GLU 113 far 7 47 15 - 3.9-7.3 HB2 GLU 113 - HB3 GLU 81 lone 0 100 23 0 3.6-7.1 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.4-9.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.6-9.1 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 9.0-13.3 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.0-11.9 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 9.4-13.6 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.5-3.7 3123=100, 3117/2.5=92, 2.1/3124=82, 2.1/3128=72...(17) * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.8-2.8 4.0=100 ?HB3 LEU 73 + HA LEU 84 OK 28 95 50 59 3.6-6.6 1918/2940=20, 1932/2941=19, 2954/6.3=15, 2968/6.1=15...(6) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.5-8.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 320 from fc12no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 359 from fc12no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 383 from fc12no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 401 from fc12no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 408 from fc12no.peaks (1.99, 2.40, 32.61 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 9.2-21.5 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 9.3-11.8 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 412 from fc12no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 440 from fc12no.peaks (4.13, 1.45, 18.62 ppm; 3.69 A): 3 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 + QB ALA 102 OK 66 85 100 78 3.6-4.1 2033/2.9=45, 5.4/3448=23, 2032/5.3=21, 3.6/1794=12...(7) HA PRO 98 + QB ALA 102 OK 35 60 83 71 3.4-4.7 3448=27, 484/2.9=26, 3438/5.3=16, 2.3/1796=15...(8) Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.80 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 78 98 80 100 4.0-4.8 2.3/2139=53, 2.3/2133=48, 1755/2.1=44, ~1758=40...(21) QB GLN 107 - QG1 VAL 119 poor 9 60 38 38 4.4-5.7 3622/8239=20, 3935/6.2=12, 3933/6.2=12 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.3-6.0 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.9-8.9 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.1-7.9 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 608 from fc12no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 615 from fc12no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 623 from fc12no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from fc12no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 638 from fc12no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from fc12no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 655 from fc12no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 665 from fc12no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 667 from fc12no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from fc12no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 701 from fc12no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from fc12no.peaks (4.25, 1.28, 22.46 ppm; 3.91 A): 3 out of 4 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 HA GLU 53 + QG2 THR 56 OK 82 83 100 98 3.9-4.6 3.3/2078=53, 3.0/2081=50, 3.0/2582=50, ~2101=29...(13) HA ALA 55 + QG2 THR 56 OK 28 68 43 98 4.7-5.3 3.6/1773=54, 2114=44, ~8150=43, 2.9/812=41...(12) HA ALA 117 - QG2 THR 56 far 0 96 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 722 from fc12no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from fc12no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from fc12no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 756 from fc12no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 759 from fc12no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 772 from fc12no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from fc12no.peaks (0.28, 0.28, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + QD2 LEU 62 OK 99 99 - 100 Peak 788 from fc12no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from fc12no.peaks (0.59, 0.59, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 801 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 815 from fc12no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 842 from fc12no.peaks (0.73, 0.73, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 87 + QD1 LEU 87 OK 98 98 - 100 Peak 845 from fc12no.peaks (0.99, 0.99, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 87 + QD2 LEU 87 OK 98 98 - 100 Peak 857 from fc12no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 872 from fc12no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 899 from fc12no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 926 from fc12no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 929 from fc12no.peaks (-0.09, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 96 + QD2 LEU 96 OK 91 91 - 100 Peak 982 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 990 from fc12no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 997 from fc12no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 1040 from fc12no.peaks (1.92, 1.92, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 PRO 112 + HB3 PRO 112 OK 96 96 - 100 Peak 1062 from fc12no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1077 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1169 from fc12no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1196 from fc12no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1221 from fc12no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1233 from fc12no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1243 from fc12no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1246 from fc12no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1255 from fc12no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1257 from fc12no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from fc12no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from fc12no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1268 from fc12no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1317 from fc12no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from fc12no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from fc12no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from fc12no.peaks (2.00, 4.22, 59.32 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.4 3.0=100 QB ARG 70 + HA GLU 67 OK 57 58 100 98 2.0-4.0 3.2/2593=56, 2.5/2596=52, 3.2/2591=51, 989/196=49...(8) QG PRO 75 - HA GLU 67 far 2 75 3 - 4.9-8.2 HB2 GLU 81 - HA GLU 67 far 0 88 0 - 8.7-12.4 QB GLU 76 - HA GLU 67 far 0 82 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.6-4.2 3.7=100 HG2 GLU 67 + HA GLU 67 OK 71 71 100 100 2.8-4.2 4.1=94, 1.8/191=79, 950/3.0=53, ~2468=38...(11) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 6.7-10.0 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 1333 from fc12no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1376 from fc12no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from fc12no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1387 from fc12no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from fc12no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1417 from fc12no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1422 from fc12no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1427 from fc12no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from fc12no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1441 from fc12no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from fc12no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1634 from fc12no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1678 from fc12no.peaks (0.28, 1.41, 18.89 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 115 OK 100 100 100 100 3.2-4.3 147/1687=68, 166/1688=64, 8208/4.6=57, 977/1691=55...(19) Violated in 0 structures by 0.00 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.78: QD1 LEU 96 + QB ALA 115 OK 78 81 100 96 3.2-4.3 165/1688=58, 148/1687=51, 3320=47, 182/178=37...(11) Violated in 0 structures by 0.00 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.64: QD2 LEU 89 + QB ALA 115 OK 64 65 100 98 2.2-3.2 1287/2.9=67, 979/1691=48, 3744/3742=47, 3200/1687=33...(11) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.8-6.5 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.9-10.8 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 2 out of 9 assignments used, quality = 0.92: QD2 LEU 118 + QB ALA 115 OK 81 81 100 100 2.4-3.9 3937/2.1=68, ~3942=61, 3917/2.9=55, 3882/4.9=43...(28) QQG VAL 104 + QB ALA 115 OK 57 78 100 73 1.8-2.4 3591/1679=36, 3580/1688=36, 3579/1687=15, 1.9/1684=10...(8) QD1 ILE 100 - QB ALA 115 poor 17 93 90 21 4.4-5.3 3487/1687=20 QG1 VAL 88 - QB ALA 115 far 12 95 13 - 4.9-5.6 QD1 LEU 122 - QB ALA 115 lone 1 71 58 2 4.8-5.8 456/1684=1 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.8-7.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.3-7.7 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 7.3-8.3 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 1682 from fc12no.peaks (1.75, 1.41, 18.89 ppm; 5.50 A): 3 out of 8 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.8-2.9 2.3/3686=97, 2.3/1686=94, 2.3/3671=86, 3698/2.9=80...(20) HG LEU 89 + QB ALA 115 OK 89 89 100 100 3.9-5.3 2.1/1680=100, ~1287=69, 3270/3252=8, 3266/3253=4 HB2 LEU 62 + QB ALA 115 OK 40 100 40 99 5.4-6.7 3.1/1678=85, ~8310=50, ~1288=47, 2295/3.6=40...(8) HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.1-10.2 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.3-8.1 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.1-9.5 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.1-10.8 QD LYS 80 - QB ALA 115 far 0 99 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 4 out of 9 assignments used, quality = 1.00: HB3 PRO 112 + QB ALA 115 OK 100 100 100 100 4.1-5.0 2.3/3742=73, 2265/1678=62, ~3804=48, 3.7/1270=43...(11) HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.8-2.6 2.3/1682=94, 1283/2.9=86, 3.0/1686=74, 3686=73...(19) HG LEU 118 + QB ALA 115 OK 73 73 100 100 3.3-3.7 ~3942=72, 2.1/1681=69, ~3937=66, 1293/1295=59...(15) HB2 LEU 93 + QB ALA 115 OK 66 83 85 93 3.6-5.9 158/1688=44, ~3299=35, 6.9/1687=33, 3258/1679=30...(8) HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.2-6.7 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.4-7.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.7-8.2 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.9-9.7 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 3 out of 9 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.0-3.1 1.8/3686=95, 2.3/1682=94, 3704/2.9=75, 3.0/1686=74...(19) HG LEU 93 + QB ALA 115 OK 73 100 80 92 2.9-6.1 ~3299=44, 3265/1679=39, 3284/1687=38, 2.1/3252=29...(7) HB VAL 104 + QB ALA 115 OK 31 60 100 52 3.2-5.0 1.9/1681=32, 3589/1679=28 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.9-6.3 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.3-9.4 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.5-10.3 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.4-10.1 QB GLN 82 - QB ALA 115 far 0 100 0 - 9.9-12.0 QB GLU 54 - QB ALA 115 far 0 76 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 3 out of 9 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.7-4.6 3859/2.9=79, 5.0=70, 1292/1295=60, 3857/1263=52...(21) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 1.9-3.1 1.8/1682=95, 2.3/3686=80, 2.3/1686=73, 2.3/3671=61...(19) HB2 PRO 112 + QB ALA 115 OK 84 85 100 99 4.3-5.1 2.3/3742=68, 8210/1678=56, ~3804=41, 3.7/1270=37...(11) HB2 LEU 118 - QB ALA 115 far 17 100 18 - 4.6-5.7 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.0-7.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.2-7.4 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.7-8.6 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.3-8.7 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1690 from fc12no.peaks (7.96, 1.41, 18.89 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.5-6.7 H GLY 121 - QB ALA 115 far 0 97 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.8-3.0 3.6=100 H LEU 89 - QB ALA 115 far 0 100 0 - 6.1-6.9 H GLN 59 - QB ALA 115 far 0 95 0 - 7.3-8.2 H GLN 101 - QB ALA 115 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1762 from fc12no.peaks (-0.63, -0.63, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 73 + QD2 LEU 73 OK 93 93 - 100 Peak 1794 from fc12no.peaks (7.37, 1.45, 18.62 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.98: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.8-3.0 3.7=100 H ILE 100 + QB ALA 102 OK 39 100 40 98 4.8-5.2 231/1793=43, 3435/3448=34, 3532/5.6=32, ~3497=25...(21) H TRP 72 - QB ALA 42 far 0 47 0 - 7.3-8.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.6-10.4 QE PHE 47 - QB ALA 42 far 0 67 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1795 from fc12no.peaks (8.09, 1.45, 18.62 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.1 2.9=100 H LEU 45 + QB ALA 42 OK 25 47 70 78 4.3-5.1 1578/2.1=33, 130/5.0=26, 124/6.0=21, 1578/4.5=20...(7) H GLY 106 - QB ALA 102 far 2 76 3 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 4.80 A): 3 out of 3 assignments used, quality = 0.92: QG GLN 105 + QB ALA 102 OK 65 78 83 100 4.1-6.0 ~1587=70, 1588/2.1=63, 1215/1218=61, 2.3/1223=58...(13) HB2 PRO 98 + QB ALA 102 OK 61 81 83 92 4.8-6.0 2.3/3448=73, ~3437=43, ~484=23, 5.5/440=16...(6) HG2 GLN 101 + QB ALA 102 OK 42 100 43 100 4.1-6.2 1.8/4091=66, 434/5.0=53, 5.5/1210=53, 3511/5.6=52...(21) Violated in 0 structures by 0.00 A. Peak 1930 from fc12no.peaks (-0.65, 0.27, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 73 + QD1 LEU 73 OK 95 95 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 63 + HA GLU 60 OK 96 97 100 99 2.0-2.4 900/389=82, 2234/3.0=71, 863/3.0=66, 911/2247=33...(6) QG ARG 74 - HA GLU 67 far 0 55 0 - 5.6-9.6 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.8 3.0=100 H CYS 69 + HA GLU 67 OK 59 84 73 98 3.9-5.2 959/3.6=56, 198/196=38, 199/3.0=32, 987/6.5=22...(17) Violated in 0 structures by 0.00 A. Peak 3015 from fc12no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.1-4.3 1123/3117=85, 3020/2.5=83, 364/3011=80, 3.9/3001=79...(13) Violated in 0 structures by 0.00 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.6-2.3 88=91, 2.2/95=59, 8203/3.2=52, 294/3.2=51...(15) H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-6.8 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.0-3.1 95=96, 2.2/88=81, 316/3.2=60, 319/3140=39...(22) H GLU 67 - HA VAL 88 far 0 87 0 - 6.3-7.7 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.7-11.3 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 7.2-9.5 H TRP 72 - HA VAL 88 far 0 73 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 3 out of 12 assignments used, quality = 0.72: QD2 LEU 118 + HG3 GLU 114 OK 51 98 53 99 1.9-5.6 3879/1.8=78, 3882/502=46, 3917/3865=39, 3880/2.5=37...(11) QG2 ILE 100 + QG GLU 54 OK 27 98 78 36 2.7-5.4 237/2190=24, 1614/3380=10, 3412/2188=6 QD1 LEU 118 + HG3 GLU 114 OK 23 68 38 90 1.9-6.9 ~3879=50, 3924/3862=24, ~3880=23, 3880/2.5=22...(10) QD1 ILE 100 - QG GLU 54 far 3 66 5 - 4.2-7.2 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.1-9.0 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.1-9.5 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 7.0-8.9 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 8.6-11.4 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 9.2-14.0 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.4-12.5 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.5-11.5 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.8-12.0 Violated in 8 structures by 0.15 A. Peak 8110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.75 A): 2 out of 9 assignments used, quality = 0.92: HB2 LEU 118 + HA ALA 115 OK 83 87 98 98 4.0-4.6 3.1/3942=56, 3.1/3937=42, 3.0/3888=34, 1303/586=33...(16) QB GLU 114 + HA ALA 115 OK 54 72 78 97 3.7-4.7 3859/3.0=45, 5.6=31, ~1281=26, ~3870=26...(14) QB GLN 59 - HA ALA 116 far 0 65 0 - 4.7-6.6 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 5.9-7.5 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.8-7.2 QB GLN 59 - HA ALA 115 far 0 62 0 - 7.8-10.2 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 8.6-10.2 QB GLU 85 - HA ALA 115 far 0 90 0 - 8.8-10.3 QG GLU 53 - HA ALA 116 far 0 90 0 - 9.6-11.7 Violated in 8 structures by 0.11 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 + HA ALA 116 far 0 99 0 - 8.6-11.5 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 8.7-11.9 HB VAL 88 + HA ALA 116 far 0 70 0 - 9.2-11.2 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 9.2-12.0 HB VAL 88 + HA ALA 115 far 0 67 0 - 9.9-12.4 Violated in 20 structures by 4.16 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 7 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.8-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.5 3.6=100 H GLN 59 + HA ALA 116 OK 72 100 73 99 4.2-5.1 840/2.1=69, 3.9/2136=46, ~8137=39, ~2197=38...(13) H GLN 59 - HA ALA 115 far 0 98 0 - 8.7-9.7 H LEU 89 - HA ALA 115 far 0 79 0 - 9.6-10.5 H GLN 101 - HA ALA 116 far 0 98 0 - 9.8-10.5 H LEU 89 - HA ALA 116 far 0 82 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 3 out of 4 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 98 99 100 99 4.0-5.0 574/3.6=82, 1694/4.9=52, 531/584=32, 8239/3959=32...(12) H LEU 118 + HA ALA 115 OK 97 97 100 100 3.2-3.5 586=73, 3921/3942=61, 3916/3937=49, 531/584=39...(14) H GLU 114 + HA ALA 115 OK 89 94 95 100 5.0-5.2 534/3.0=85, 1277/5.6=41, 1689/2.1=34, 1278/3937=33...(14) H GLU 114 - HA ALA 116 far 0 97 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 2 out of 3 assignments used, quality = 0.63: HG LEU 73 + QE MET 83 OK 52 95 60 91 1.9-4.8 2.1/1635=44, 2.1/1782=42, 1912=28, 3.0/1897=14...(14) ?HB3 LEU 73 + QE MET 83 OK 24 97 40 61 2.1-5.0 8277/1635=23, 1931/1782=19, 754/8128=17, 236/2648=8...(8) QD1 LEU 65 - QE MET 83 far 0 71 0 - 10.0-11.5 Violated in 10 structures by 0.20 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: HG3 LYS 80 - QE MET 83 poor 16 100 23 72 3.8-6.5 3.7/1639=52, 5.1/1650=21, 8.4/1646=8, 6.9/1644=7...(7) Violated in 11 structures by 0.33 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.97: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.9-2.3 2977=64, 3004/1636=53, 3.0/1640=52, 3.8/1648=39...(13) HB VAL 77 - QE MET 83 far 12 83 15 - 4.2-5.5 HG3 GLU 81 - QE MET 83 far 0 98 0 - 6.0-7.9 HG3 GLU 113 - QE MET 83 far 0 95 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.4-3.3 3.3=100 HB2 CYS 69 - QE MET 83 far 0 90 0 - 5.1-7.9 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 3 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 83 far 2 63 3 - 2.9-6.9 HD3 ARG 66 + QE MET 83 far 0 68 0 - 7.8-11.5 HB3 PHE 47 + QE MET 83 far 0 76 0 - 9.5-11.9 Violated in 20 structures by 2.41 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.91: HA LYS 80 + QE MET 83 OK 91 100 100 91 2.3-3.9 3.7/8123=32, 2861/1636=28, 2.9/1650=22, 2903/1648=21...(17) HA LEU 84 - QE MET 83 far 0 71 0 - 4.3-6.0 HA ARG 66 - QE MET 83 far 0 96 0 - 6.9-9.1 HD3 PRO 112 - QE MET 83 far 0 87 0 - 9.1-10.9 Violated in 10 structures by 0.19 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.39: H LEU 73 + QE MET 83 OK 39 81 50 97 4.3-5.8 106/1782=50, 4.7/1635=46, 5.2/1912=36, 3.0/2648=34...(9) H ARG 70 - QE MET 83 far 0 98 0 - 6.0-7.8 H GLU 41 - QE MET 83 far 0 99 0 - 9.7-11.2 Violated in 20 structures by 0.95 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.8-4.1 2976=80, 8316/1636=65, 3.0/8124=62, 3.0/1648=57...(12) Violated in 20 structures by 0.29 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + HA GLU 60 far 0 76 0 - 6.4-6.9 QE PHE 50 + HA GLU 67 far 0 65 0 - 8.0-9.6 Violated in 20 structures by 2.34 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: H GLU 53 + HA GLU 60 far 0 60 0 - 7.5-8.4 H ARG 44 + HA GLU 67 far 0 91 0 - 9.6-12.2 Violated in 20 structures by 3.62 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 99 99 100 100 1.8-4.2 856=97, 1.7/850=77, 3.5/1622=54, 3.9/8137=53...(18) HZ PHE 92 + QB ALA 116 OK 91 93 98 100 3.1-4.3 176=84, 2.2/162=61, 117/2.1=53, 170/2138=44...(17) QD PHE 92 + QB ALA 116 OK 88 96 93 99 3.1-4.8 2.2/162=61, 2308/1618=50, 3.8/176=43, 1687/4.6=35...(16) H LEU 96 - QB ALA 116 far 0 60 0 - 7.6-9.3 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 1 out of 10 assignments used, quality = 0.71: QB GLN 59 + QB ALA 116 OK 71 98 75 97 2.0-4.2 2.5/1622=47, 837/840=33, 2.5/2206=32, 3.9/850=30...(13) HB2 PRO 112 - QB ALA 116 far 0 81 0 - 4.5-5.4 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.4-5.5 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 6.2-7.7 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.6-7.9 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 6.6-7.4 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.9-9.0 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.6-10.5 QB GLU 67 - QB ALA 116 far 0 100 0 - 8.7-10.5 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 9.3-10.7 Violated in 18 structures by 0.69 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 116 far 0 99 0 - 6.7-9.0 HG2 GLU 67 + QB ALA 116 far 0 93 0 - 8.8-12.2 HG2 GLN 101 + QB ALA 116 far 0 93 0 - 8.9-11.7 Violated in 20 structures by 4.32 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.74: HB3 LEU 62 + QB ALA 116 OK 74 76 100 98 2.3-4.0 3.1/1619=64, 3.1/1618=57, 885/1661=35, ~3886=21...(14) HB3 LEU 65 - QB ALA 116 far 0 96 0 - 7.4-8.3 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 7.5-8.6 Violated in 11 structures by 0.09 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + QB ALA 116 far 0 93 0 - 4.9-5.7 Violated in 20 structures by 2.55 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.63: HB2 GLU 53 + QB ALA 61 OK 50 97 60 85 4.0-6.2 2.5/1607=37, 2082/1768=36, 6.5/1665=26, 6.4/1602=23...(7) HB2 LEU 65 + QB ALA 61 OK 26 89 30 97 4.4-6.2 3.1/1598=64, 3.0/1599=59, 3.1/1597=51, 2366/1595=31...(7) QB ARG 123 - QB ALA 61 far 0 97 0 - 7.6-9.4 HB VAL 104 - QB ALA 61 far 0 100 0 - 8.8-10.3 HG LEU 118 - QB ALA 61 far 0 60 0 - 9.4-10.3 HG LEU 122 - QB ALA 61 far 0 60 0 - 9.5-12.3 Violated in 20 structures by 0.38 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 7.5-9.2 Violated in 20 structures by 4.19 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.64: HG LEU 65 + QB ALA 61 OK 64 99 65 99 3.3-6.2 2.1/1598=81, 2.1/1597=64, 283/277=47, 270/266=41...(9) QG2 VAL 119 - QB ALA 61 far 10 100 10 - 4.9-5.6 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.3-9.4 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 8.4-11.6 Violated in 10 structures by 0.63 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.2 2.9=100 H GLU 114 - QB ALA 61 far 0 83 0 - 9.3-10.8 H LEU 118 - QB ALA 61 far 0 73 0 - 9.4-10.5 H ARG 123 - QB ALA 61 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.81: HB THR 56 + QB ALA 55 OK 81 83 100 97 3.7-4.0 3.0/2106=52, 4.1/1707=50, 4.4/826=42, ~2114=39...(10) HA ALA 61 - QB ALA 55 far 0 99 0 - 7.4-8.5 HA ARG 123 - QB ALA 55 far 0 90 0 - 9.4-11.7 Violated in 12 structures by 0.03 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.3-4.5 826=90, 2124/2.1=69, 3.6/2106=62, 4.6/1707=57...(13) HE21 GLN 59 - QB ALA 55 far 0 87 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 48 + HA ARG 66 far 0 42 0 - 7.6-11.2 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 8.6-9.6 Violated in 20 structures by 3.11 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 113 far 0 100 0 - 7.7-8.7 Violated in 20 structures by 3.54 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + HA GLU 113 OK 99 99 100 100 2.8-4.2 2.1/3837=77, 8208/3842=61, 2316/2.9=52, 8211/1429=50...(22) QD1 LEU 73 - HA ARG 66 far 9 51 18 - 4.7-6.5 QD2 LEU 62 - HA ARG 66 far 7 55 13 - 4.9-5.8 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 7.1-11.1 Violated in 1 structures by 0.01 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.46: H CYS 69 + HA ARG 66 OK 46 47 100 98 3.1-4.1 8235/8234=75, 986/2541=46, 4.0/2546=43, 199/3.6=31...(11) H LEU 65 - HA ARG 66 poor 7 33 23 - 5.2-5.5 H LEU 65 - HA GLU 113 far 0 70 0 - 7.7-9.1 H GLU 60 - HA GLU 113 far 0 70 0 - 8.0-9.0 HE ARG 44 - HA ARG 66 far 0 27 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 100 3.0-4.0 2.5/1731=72, ~2779=59, 2753=52, 1.8/2754=44...(13) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 7.2-9.1 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.8-2.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.3 2.9=100 HE21 GLN 101 - QB ALA 95 far 0 81 0 - 5.2-5.9 H GLY 57 - QB ALA 95 far 0 90 0 - 8.3-9.3 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: HA TYR 52 + QB ALA 95 OK 100 100 100 100 3.3-4.0 2.5/1713=70, 2.9/1727=64, 41/246=63, 72/267=41...(10) HD2 PRO 58 - QB ALA 95 far 0 97 0 - 7.9-9.5 HA ALA 63 - QB ALA 95 far 0 100 0 - 8.8-10.7 HA GLN 64 - QB ALA 95 far 0 87 0 - 9.1-10.4 HA GLU 85 - QB ALA 95 far 0 60 0 - 9.8-10.9 Violated in 3 structures by 0.00 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.39 A): 2 out of 7 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.2-5.0 3.4/1111=81, 4.9=72, 2.9/1725=70, ~431=39...(14) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.3-4.9 3.4/1111=81, 4.9=72, 2.9/1725=70, ~431=39...(13) HA LEU 62 - QB ALA 95 far 15 100 15 - 4.9-7.2 HA ARG 66 - QB ALA 95 far 0 90 0 - 8.9-10.3 HA GLU 113 - QB ALA 95 far 0 93 0 - 9.2-11.0 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 9.4-11.0 HA LEU 45 - QB ALA 95 far 0 81 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + QB ALA 95 OK 96 97 100 100 2.7-3.8 2.1/8295=74, 284/278=64, 8283=59, 8288/1716=55...(12) QD1 LEU 87 - QB ALA 95 far 0 71 0 - 6.4-10.0 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 3.0-4.4 8295=100, 2.1/1712=88, 281/278=80, 272/267=59...(16) Violated in 0 structures by 0.00 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 0 92 0 - 6.4-7.9 Violated in 20 structures by 2.61 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 95 far 0 100 0 - 5.7-7.0 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 6.1-6.6 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 7.0-7.8 HB3 GLN 101 + QB ALA 95 far 0 100 0 - 7.5-8.7 HB VAL 104 + QB ALA 95 far 0 90 0 - 8.4-9.5 QB ARG 123 + QB ALA 95 far 0 73 0 - 9.3-11.1 QB ARG 46 + QB ALA 95 far 0 71 0 - 9.4-10.4 HG LEU 118 + QB ALA 95 far 0 92 0 - 10.0-11.5 Violated in 20 structures by 0.97 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 + QB ALA 95 far 0 100 0 - 6.8-9.1 HG3 GLU 60 + QB ALA 95 far 0 68 0 - 7.9-10.2 QG GLU 99 + QB ALA 95 far 0 97 0 - 8.6-9.3 HB2 LEU 87 + QB ALA 95 far 0 100 0 - 8.8-10.9 QG GLU 125 + QB ALA 95 far 0 73 0 - 9.5-16.5 Violated in 20 structures by 2.50 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 64 + QB ALA 95 far 0 99 0 - 7.1-9.9 Violated in 20 structures by 4.62 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.95: HB3 HIS 51 + QB ALA 95 OK 95 99 98 99 3.4-4.2 3.0/1718=59, 2046=44, 4.3/1727=41, 1.8/2051=38...(15) QD ARG 48 - QB ALA 95 far 0 71 0 - 5.1-8.6 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 6.6-8.8 Violated in 11 structures by 0.15 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.2 3.1=100 QD1 LEU 118 - QD2 LEU 96 poor 20 99 20 - 4.9-6.4 QD1 LEU 93 - QD2 LEU 96 far 17 100 18 - 4.4-6.3 QD2 LEU 118 - QD2 LEU 96 far 2 73 3 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.34 A): 2 out of 10 assignments used, quality = 0.98: HG3 PRO 97 + QD2 LEU 96 OK 88 95 93 100 2.6-5.4 2.3/1751=83, 2.3/3327=78, 1.8/1748=75, 245/252=70...(17) HB3 PRO 58 + QD2 LEU 96 OK 81 94 88 98 3.2-7.4 2140/1753=57, 170/183=55, 2139/3949=54, 159/167=45...(7) QB GLN 105 - QD2 LEU 96 far 0 99 0 - 5.5-8.3 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 5.7-9.4 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 7.0-9.1 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.3-10.5 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 7.3-12.5 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 7.5-10.8 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.4-11.2 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.8-3.5 3.7=100 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 7.1-9.3 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 1 out of 9 assignments used, quality = 0.96: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.5-4.2 3413=95, 1.8/3327=89, 2.3/1748=73, 3.8/931=71...(21) HA3 GLY 94 - QD2 LEU 96 far 11 84 13 - 3.6-7.2 HD3 PRO 98 - QD2 LEU 96 far 6 62 10 - 4.7-8.0 HA GLU 54 - QD2 LEU 96 far 5 73 8 - 4.6-7.8 HD3 PRO 58 - QD2 LEU 96 far 2 98 3 - 5.3-9.0 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 5.7-9.2 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 5.9-6.5 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 7.8-11.2 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 3 out of 7 assignments used, quality = 0.96: HG LEU 86 + QD2 LEU 73 OK 77 85 90 100 2.8-5.7 2.1/3068=91, 3066=84, 3075/1101=54, 3.7/1785=41...(13) HG LEU 87 + QD2 LEU 73 OK 63 90 70 100 2.2-6.1 2.1/3134=87, 3132=84, 2.1/3133=81, 3125/2.1=66...(19) HG LEU 84 + QD2 LEU 73 OK 49 97 50 100 4.1-6.3 2.1/3067=86, 2993/2.1=86, ~2997=70, 321/2938=59...(24) HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 5.4-7.5 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 6.1-9.6 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 7.6-10.4 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 8.9-11.2 Violated in 1 structures by 0.01 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.7-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 0 63 0 - 6.8-9.4 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.0-10.9 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 8 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 82 83 100 99 1.7-2.0 2.3/1758=48, 2.3/1760=43, 2.3/2140=43, 2.3/2131=42...(20) HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 4.3-7.0 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 4.6-6.5 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.3-7.3 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.3-9.3 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.6-11.1 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.76: H LEU 118 + QG2 VAL 119 OK 76 92 83 100 3.7-5.6 8239/2.1=81, 531/3979=73, 3916/6.2=35, 3921/6.2=34...(14) H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.1-9.0 Violated in 2 structures by 0.10 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.8-3.2 4.1=100 H ALA 55 - QG2 VAL 119 far 0 98 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 6.2-7.3 Violated in 20 structures by 2.87 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.1-2.2 3.2=100 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.2-8.9 HA SER 79 - QG1 VAL 77 far 0 94 0 - 8.1-8.4 HB2 SER 79 - QG1 VAL 88 far 0 95 0 - 8.2-11.8 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 9.1-10.1 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.3-10.5 HA SER 79 - QG1 VAL 88 far 0 95 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 88 far 0 99 0 - 5.1-6.4 H GLU 60 + QG1 VAL 88 far 0 90 0 - 8.4-9.2 Violated in 20 structures by 2.15 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.66 A): 2 out of 6 assignments used, quality = 0.92: HB3 LEU 62 + QG1 VAL 88 OK 83 99 88 96 3.5-5.1 3.1/2262=62, 3.1/2270=51, 3.0/2288=40, 4.0/886=30...(9) HB3 LEU 89 + QG1 VAL 88 OK 51 67 95 80 2.7-4.4 3.9/3166=41, 4.6/8205=32, 6.4=19, 7.5/2768=12...(8) HG3 GLN 91 - QG1 VAL 88 far 2 62 3 - 4.0-6.7 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.2-9.8 Violated in 6 structures by 0.05 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.63: QG ARG 66 + QG1 VAL 88 OK 63 84 75 100 3.0-5.1 2.1/3147=81, 8230/2.1=68, 2412=45, 942/945=42...(21) QG ARG 74 - QG1 VAL 77 far 5 93 5 - 4.1-8.2 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 5.3-6.4 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.4-10.1 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 9.5-11.9 Violated in 18 structures by 0.60 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.91: QB ARG 66 + QG1 VAL 88 OK 91 91 100 100 2.5-3.5 2426=61, 2.1/8198=57, 2425/2.1=51, 8209/2262=45...(25) QB ALA 61 - QG1 VAL 88 far 0 88 0 - 4.9-6.9 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 6.4-9.0 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 6.9-10.1 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.2-8.3 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 9.3-11.2 Violated in 6 structures by 0.02 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 2 out of 8 assignments used, quality = 0.85: HG3 GLU 76 + QG1 VAL 77 OK 66 98 70 96 2.5-4.7 2753/2.1=37, 2753=35, ~1731=32, 1.8/2754=32...(11) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB2 LEU 89 - QG1 VAL 88 far 5 65 8 - 3.8-5.2 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 6.6-8.4 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 7.0-8.9 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 8.0-10.9 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 8.8-10.4 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: HA CYS 69 + QG1 VAL 88 far 0 70 0 - 6.3-8.0 HD3 ARG 70 + QG1 VAL 77 far 0 76 0 - 8.5-12.4 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 9.3-11.2 Violated in 20 structures by 2.96 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.25 A): 3 out of 8 assignments used, quality = 1.00: HA ARG 66 + QG1 VAL 88 OK 100 100 100 100 3.3-4.0 8234/2.1=69, 2.5/3147=59, 3.0/2767=39, 3.4/8198=39...(22) HA LEU 62 + QG1 VAL 88 OK 68 86 88 90 2.6-4.5 147/2262=38, 3.9/2270=32, 3.0/8197=28, 3.0/886=27...(10) HD3 PRO 112 + QG1 VAL 88 OK 59 99 60 99 2.3-4.4 2.3/3777=52, 3.0/3796=40, 2.3/3789=40, 3.0/3794=40...(20) HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.4-5.4 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 6.3-8.6 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 7.6-9.4 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 7.9-9.8 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 8.8-9.6 Violated in 3 structures by 0.01 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.94: HZ PHE 47 + QG1 VAL 88 OK 94 97 98 100 2.6-4.5 294/2.1=69, 293=64, 88/3.2=60, ~316=40...(16) H LEU 86 - QG1 VAL 88 far 5 100 5 - 3.4-6.5 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 7.5-11.5 HD1 TRP 72 - QG1 VAL 88 far 0 94 0 - 8.9-12.7 Violated in 15 structures by 0.27 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.93: H GLU 90 + QG1 VAL 88 OK 93 94 100 99 3.7-4.7 404/4.1=50, 403/1159=50, 405/2768=40, 406/1169=31...(14) H ALA 63 - QG1 VAL 88 far 0 99 0 - 5.3-6.1 H ALA 117 - QG1 VAL 88 far 0 67 0 - 8.1-9.0 H HIS 51 - QG1 VAL 88 far 0 98 0 - 8.4-10.0 Violated in 17 structures by 0.28 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 88 far 2 62 3 - 4.5-7.3 H LEU 84 + QG1 VAL 77 far 0 63 0 - 9.1-10.7 Violated in 20 structures by 2.20 A. Peak 8207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 1 out of 6 assignments used, quality = 0.79: QG1 VAL 88 + QD2 LEU 62 OK 79 79 100 99 1.6-2.2 2270/2.1=32, 2.1/3148=30, 3147/8209=25, 2288/2.1=24...(24) QD1 LEU 93 - QD2 LEU 62 far 0 98 0 - 4.2-6.8 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.1-7.2 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 6.2-8.9 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 6.6-7.5 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 9.2-10.1 Violated in 1 structures by 0.03 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.64: QB ALA 116 + QD2 LEU 62 OK 64 64 100 100 3.1-3.8 1618=64, 1619/2.1=49, 162/166=35, 3842/8156=34...(21) HG3 GLN 91 - QD2 LEU 62 far 0 99 0 - 5.0-7.6 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.5-8.2 Violated in 13 structures by 0.18 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.80: QB ARG 66 + QD2 LEU 62 OK 80 92 90 97 3.4-4.7 8199/2262=56, 941/948=33, 2425/3148=27, 6.3/2261=19...(16) QB ALA 61 - QD2 LEU 62 far 13 86 15 - 3.3-5.4 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.6-8.0 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 6.1-7.4 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 7.5-10.5 Violated in 19 structures by 0.47 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.7-2.4 1.8/2265=73, 3752=67, 3792/2.1=53, 2.3/3747=49...(24) QB GLN 59 - QD2 LEU 62 far 0 100 0 - 5.6-6.7 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.8-6.7 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 6.3-7.9 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 6.4-7.1 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 6.7-7.9 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 7.3-8.4 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 8.7-11.6 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 9.0-10.4 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.96: HG2 GLU 113 + QD2 LEU 62 OK 96 96 100 100 3.5-4.4 3.9/8213=57, 3832/2.1=50, 3840/2.1=48, 3833=47...(18) HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 6.5-8.9 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 6.5-7.3 HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.5-7.7 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 9.2-11.1 QG GLN 107 - QD2 LEU 62 far 0 87 0 - 9.5-11.0 Violated in 9 structures by 0.07 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.72: HB3 PHE 92 + QD2 LEU 62 OK 64 64 100 100 1.8-2.3 2.4/147=72, 1.8/3238=53, 8285/2261=46, 4.4/166=43...(17) HD3 ARG 66 + QD2 LEU 62 OK 21 92 25 92 3.7-7.0 3.2/8209=64, 2439/948=28, 2421/5.9=17, 1.8/2268=14...(13) HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 1 out of 10 assignments used, quality = 0.61: HA GLU 113 + QD2 LEU 62 OK 61 62 100 100 2.8-4.2 1623/1618=48, 3.9/8211=35, 3837/2.1=34, 3.6/8217=34...(20) HD3 PRO 112 - QD2 LEU 62 far 0 81 0 - 4.6-5.0 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 4.9-5.8 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 5.5-7.5 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 7.7-8.7 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 8.1-9.3 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 8.8-10.3 HA2 GLY 110 - QD2 LEU 62 far 0 98 0 - 8.9-9.8 HA VAL 104 - QD2 LEU 62 far 0 59 0 - 9.0-10.4 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 9.2-10.3 Violated in 12 structures by 0.17 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.26: H GLU 114 + QD2 LEU 62 OK 26 62 43 99 4.9-5.7 3.6/8213=70, 4.9/8211=44, 4.6/2316=41, 3803/3746=35...(13) H ALA 61 - QD2 LEU 62 far 5 95 5 - 5.2-6.8 H GLY 94 - QD2 LEU 62 far 0 67 0 - 6.3-6.9 Violated in 20 structures by 0.93 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 3 out of 7 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 71 85 85 98 1.5-6.0 ~3049=57, 3066/3134=38, 3075/1097=35, 3076/1106=35...(18) HG LEU 84 + QD2 LEU 87 OK 63 99 65 99 1.9-6.2 2993/3110=54, 321/3114=54, 3.7/3124=45, ~3117=43...(13) HG3 PRO 112 - QD2 LEU 87 far 17 99 18 - 4.2-7.8 HG2 GLN 91 - QD2 LEU 87 far 2 92 3 - 4.6-8.1 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 6.9-10.1 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 poor 19 66 35 80 4.3-6.7 5.8/1097=35, 7.0/3124=26, 7.1/3114=18, 3031/6.9=18...(9) HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 6.9-11.8 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 8.8-11.7 HG2 GLU 114 - QD2 LEU 87 far 0 66 0 - 9.9-13.3 Violated in 19 structures by 0.96 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.36: HA ARG 66 + QD2 LEU 87 OK 36 98 48 78 2.6-6.8 2431/2.1=49, 8234/6.6=25, 2430/6.6=17, ~2427=14...(7) HA LYS 80 - QD2 LEU 87 far 0 99 0 - 5.2-7.7 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 5.8-8.4 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 6.8-10.5 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 8.3-11.7 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 8.8-12.1 Violated in 15 structures by 1.28 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.91: QG ARG 66 + QG2 VAL 88 OK 91 93 98 100 3.4-4.4 8198/2.1=69, 2.1/2425=69, 2411=66, 3.4/8234=63...(18) QB ALA 63 - QG2 VAL 88 far 0 63 0 - 6.1-7.5 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 7.4-9.7 Violated in 15 structures by 0.31 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.36 A): 4 out of 5 assignments used, quality = 0.99: HG3 PRO 112 + QG2 VAL 88 OK 88 93 95 99 1.7-4.3 1.8/3149=66, 3777/2.1=55, 3778=45, ~3789=31...(13) QB ARG 66 + QG2 VAL 88 OK 69 71 98 100 1.8-4.0 2.5/8234=66, 2.1/3144=62, 3147/2.1=58, 2425=51...(18) HG LEU 84 + QG2 VAL 88 OK 46 89 75 69 2.6-4.6 ~3001=26, 3021/1089=23, ~3138=17, ~2998=15...(7) HG LEU 87 + QG2 VAL 88 OK 38 65 80 72 2.2-4.6 5.5/1121=22, 5.3/1107=18, 296/294=16, 6.7/676=13...(10) HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 4.8-6.8 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.71 A): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 112 + QG2 VAL 88 OK 97 100 98 99 2.5-4.5 1.8/3778=58, 3789/2.1=56, ~3777=46, 3788=41...(12) HB3 CYS 69 + QG2 VAL 88 OK 67 71 95 99 2.3-3.8 1.8/2561=57, 3.0/8233=50, 2557=45, 4.0/8235=43...(11) Violated in 0 structures by 0.00 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.35: HA CYS 69 + QG2 VAL 88 OK 35 95 38 99 4.5-5.8 2.9/8235=69, 3.0/2561=55, 3.0/2557=55, 3.5/992=43...(9) HB2 PHE 92 - QG2 VAL 88 far 7 65 10 - 4.3-5.8 Violated in 20 structures by 1.20 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 1 out of 7 assignments used, quality = 0.96: HA ARG 66 + QG2 VAL 88 OK 96 99 98 100 1.8-3.4 2429=69, 2.5/2425=40, 3.4/3144=35, 3.0/944=35...(21) HD3 PRO 112 - QG2 VAL 88 far 12 95 13 - 2.8-5.6 HA LEU 62 - QG2 VAL 88 far 0 96 0 - 4.6-6.0 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 5.3-6.5 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 5.7-7.3 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 8.6-11.4 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 8.8-10.8 Violated in 2 structures by 0.06 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.68: H CYS 69 + QG2 VAL 88 OK 68 87 80 97 3.8-5.1 2.9/8233=49, 8158/8234=44, 91/316=35, 4.0/2561=35...(10) H LEU 65 - QG2 VAL 88 far 4 78 5 - 4.4-6.4 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 6.6-10.9 Violated in 20 structures by 0.79 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 1 assignment used, quality = 0.00: H TRP 72 + QG2 VAL 88 far 0 81 0 - 6.7-8.6 Violated in 20 structures by 3.76 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.42: QD PHE 47 + QG2 VAL 88 OK 42 81 53 99 3.8-6.0 2.2/316=58, 2761/2.1=41, 3.8/294=39, 96/8235=25...(13) Violated in 20 structures by 1.16 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.7-2.1 3319=100, 2.1/3949=90, 1754/2.1=83, 2.1/3952=65...(16) Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.98: H LEU 118 + QG1 VAL 119 OK 98 99 100 100 3.9-4.3 531/3969=79, 8191/2.1=61, 574/1298=37, 3916/6.2=27...(13) H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.1-7.7 Violated in 17 structures by 0.07 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.65: QE TYR 52 + QG1 VAL 119 OK 65 65 100 99 3.8-4.9 238/2.1=60, ~250=56, 240/3949=47, 239/3951=38...(10) Violated in 14 structures by 0.12 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 96 + HD3 PRO 58 far 0 97 0 - 8.2-11.1 QD2 LEU 118 + HD3 PRO 58 far 0 90 0 - 8.3-9.4 QD1 LEU 118 + HD3 PRO 58 far 0 100 0 - 8.5-9.6 QD1 LEU 93 + HD3 PRO 58 far 0 100 0 - 9.9-12.8 Violated in 20 structures by 3.39 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.6-3.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 poor 7 99 28 26 4.3-7.7 1931/2938=25, 241/1902=1 QD1 LEU 89 - QB LEU 84 far 2 89 3 - 4.7-7.6 QD1 LEU 45 - QB LEU 84 far 0 95 0 - 9.4-14.2 Violated in 20 structures by 1.47 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.58: H ARG 70 + QB LEU 84 OK 58 89 73 91 4.2-6.3 ~2996=48, 990/2.3=42, 4.7/3005=38, ~2573=34 H LEU 73 - QB LEU 84 far 0 95 0 - 5.6-7.6 Violated in 19 structures by 0.62 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 9.8-10.9 Violated in 20 structures by 6.35 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 9.3-10.3 Violated in 20 structures by 5.34 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.90: HE22 GLN 59 + HB3 PRO 58 OK 72 89 83 98 3.5-5.1 856/2138=43, 1.7/848=40, 2162/3.0=35, 164/3.9=34...(15) QD PHE 92 + HB3 PRO 58 OK 65 94 70 99 3.7-5.3 2.2/159=51, 3.8/170=48, ~156=40, 152=33...(16) H LEU 96 - HB3 PRO 58 far 0 97 0 - 7.2-9.4 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 9.7-12.1 Violated in 10 structures by 0.12 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 2 out of 5 assignments used, quality = 0.84: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 23 57 40 100 2.4-5.3 2.1/2140=65, 2.1/2139=57, ~2131=44, ~2133=38...(15) QG GLU 54 - HB3 PRO 58 far 0 72 0 - 5.6-7.8 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 8.4-11.1 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 7.2-9.3 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 8.4-12.5 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 8.9-11.1 HB VAL 88 + HB3 PRO 58 far 0 75 0 - 9.2-12.3 Violated in 20 structures by 3.65 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 118 + HB3 PRO 58 far 0 77 0 - 6.4-7.2 QD1 LEU 93 + HB3 PRO 58 far 0 83 0 - 6.9-9.6 HG LEU 65 + HB3 PRO 58 far 0 68 0 - 8.1-10.8 Violated in 20 structures by 2.36 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.03 A): 3 out of 5 assignments used, quality = 0.92: QD PHE 92 + HB2 PRO 58 OK 77 100 78 100 3.8-5.4 2.2/156=66, 3.8/168=55, ~159=40, 8254/1.8=38...(14) HZ PHE 92 + HB2 PRO 58 OK 55 60 93 100 2.6-5.4 2.2/156=66, 168=60, 170/1.8=51, ~159=40...(18) HE22 GLN 59 + HB2 PRO 58 OK 25 99 25 99 3.1-5.8 856/2132=47, 8254/1.8=42, 164/3.9=40, 2162/3.0=39...(14) H LEU 96 - HB2 PRO 58 far 0 93 0 - 6.9-9.4 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 9.7-11.8 Violated in 1 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 5.6-7.6 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 2 out of 10 assignments used, quality = 0.98: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 1.7-4.2 2.5/3123=75, 3114/2.1=59, 3.1/3097=44, 3011/1104=44...(28) HB2 LEU 86 + QD1 LEU 87 OK 32 99 33 99 2.5-6.6 3.1/3049=79, 3084/1104=48, 3114/2.1=28, 6.1/348=24...(18) ?HB3 LEU 73 - QD1 LEU 87 poor 20 26 75 - 1.8-7.2 QE MET 83 - QD1 LEU 87 poor 19 96 20 - 4.2-7.0 QB ARG 48 - QD1 LEU 87 far 4 83 5 - 4.7-7.9 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 5.1-8.2 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 5.8-9.4 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 6.7-10.7 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.9-13.0 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 8.7-11.6 Violated in 3 structures by 0.02 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.96: HA ARG 66 + QD1 LEU 87 OK 87 94 95 97 2.9-5.2 8226/2.1=76, 2431=55, 8234/6.6=27, 2.5/2427=21...(11) HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.5-3.7 2.5/3117=89, 3.0/3097=56, 3131/3.1=54, 3128/2.1=53...(17) HA LYS 80 - QD1 LEU 87 far 2 99 3 - 5.1-7.7 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 5.7-9.7 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 5.9-8.7 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.8-9.7 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 8.7-11.6 HA3 GLY 94 - QD1 LEU 87 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.65: HZ PHE 47 + QD1 LEU 87 OK 65 66 100 98 1.8-4.7 296/2.1=59, 321/1123=34, 2.2/3095=30, 288/3.1=26...(16) HD1 TRP 72 - QD1 LEU 87 far 13 74 18 - 3.7-8.1 Violated in 7 structures by 0.12 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.85 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 poor 20 100 20 - 3.2-8.5 Violated in 20 structures by 3.21 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.37: ?HB3 LEU 73 + HB2 CYS 69 OK 37 100 38 99 2.6-7.2 2559/1.8=86, 2555/3.0=80, 991/4.7=22, 1904/6.0=15...(7) Violated in 17 structures by 1.98 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 73 93 100 78 1.9-3.1 1931/2.1=33, 754/1928=26, 8122/1635=18, 236/4.1=17...(9) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 6.8-9.2 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 7.0-11.1 QD2 LEU 93 - QD1 LEU 73 far 0 95 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.96: HA LYS 80 + QD1 LEU 73 OK 87 97 93 97 3.5-5.2 1639/1635=71, 2861/2997=59, 2903/1073=30, 2904/1081=26...(8) HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 1.6-3.0 4.0/2997=66, 2940=56, 2.5/2939=55, 3.7/2993=55...(25) HA ARG 66 - QD1 LEU 73 far 14 91 15 - 4.7-6.5 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 7.2-9.5 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.6-10.8 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-2.5 2261=90, 2374/2.1=78, 2375/2.1=63, 147/2368=57...(27) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 7.3-9.0 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.62: QB ALA 95 + QD1 LEU 65 OK 62 63 100 98 2.7-3.8 8168=63, 3232/3230=48, 1711/2.1=46, 1722/284=41...(11) QG ARG 66 - QD1 LEU 65 far 12 99 13 - 4.6-6.7 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 8.6-9.9 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.71: HB3 PHE 92 + QD1 LEU 65 OK 71 71 100 100 1.8-2.4 2.4/2395=79, 1.8/8286=76, 3.0/3230=72, 3233=66...(20) HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 5.8-8.4 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 2.2-3.6 2.4/2395=79, 1.8/8285=77, 3.0/3230=73, 4.0/1170=53...(19) HD2 ARG 66 - QD1 LEU 65 far 0 76 0 - 5.3-8.1 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.8-8.9 Violated in 1 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.7-3.9 167=79, 793/2.1=68, 3.0/936=48, 3.6/946=37...(19) HA LEU 89 - QD1 LEU 65 far 0 97 0 - 4.4-5.6 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.3-7.3 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 8.7-9.4 Violated in 20 structures by 0.37 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 1 out of 4 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.9-2.4 3230=89, 3.0/1170=51, 3.0/8285=44, 3.7/2395=43...(22) HA GLU 90 - QD1 LEU 65 far 0 63 0 - 6.0-7.5 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 9.5-10.8 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 4 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.0-2.9 3.1=100 QD1 LEU 93 + QD1 LEU 96 OK 78 78 100 100 2.1-4.4 2.1/3318=91, 2.1/3265=57, 3.9/3332=56, 3.1/3258=43...(14) QG2 ILE 100 + QD1 LEU 96 OK 71 95 75 100 4.6-5.0 3465/2.1=83, 2.1/3463=61, 3.2/3468=47, ~3472=39...(28) QD1 LEU 118 + QD1 LEU 96 OK 68 85 93 86 3.9-5.0 3941/3590=30, 5.0/1314=29, 6.2/3951=27, 6.2/1754=25...(10) QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 3.9-6.7 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 6.7-9.9 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 7.8-8.6 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 8.4-9.2 Violated in 20 structures by 3.30 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 95 + QD2 LEU 65 OK 99 99 100 100 3.0-4.4 1711=85, 1712/2.1=70, 1722/281=63, 267/272=43...(16) QG ARG 66 - QD2 LEU 65 far 2 91 3 - 4.6-6.7 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.2-7.5 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 7.7-9.2 HG2 LYS 80 - QD2 LEU 65 far 0 90 0 - 9.1-12.8 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.9-12.5 Violated in 11 structures by 0.15 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.98: HG2 GLN 91 + QD2 LEU 65 OK 98 100 100 98 1.9-3.6 3214=54, 1.8/3216=53, 2.5/3217=33, 3213/2.1=33...(13) HG LEU 87 - QD2 LEU 65 far 2 67 3 - 4.4-8.8 QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.2-6.0 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 6.3-8.2 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 7.0-10.4 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 8.6-11.3 Violated in 2 structures by 0.01 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-2.5 168=100, 8287/2.1=74, 3.0/937=55, 2386/303=40...(16) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 6.1-7.6 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 0 62 0 - 6.2-7.7 Violated in 20 structures by 3.18 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + QD1 LEU 62 OK 100 100 100 100 1.6-2.1 1619=99, 1618/2.1=57, 8139/3.1=40, 3842/3837=32...(28) HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 66 + QD1 LEU 62 far 12 100 13 - 3.8-6.6 HG LEU 96 + QD1 LEU 62 far 0 89 0 - 5.1-8.1 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 5.3-7.2 HG2 GLN 91 + QD1 LEU 62 far 0 85 0 - 7.4-9.2 HB2 LYS 80 + QD1 LEU 62 far 0 90 0 - 7.7-11.8 HB2 LEU 122 + QD1 LEU 62 far 0 98 0 - 9.0-12.2 Violated in 20 structures by 1.24 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.54 A): 3 out of 12 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 2.8-4.0 2266/2.1=66, 3792=58, 1.8/3791=52, ~2265=43...(23) HB3 PRO 58 + QD1 LEU 62 OK 53 78 78 88 2.3-5.2 2138/1619=39, 3.9/8308=37, 4.9/2196=27, 159/2302=19...(10) QB GLN 59 + QD1 LEU 62 OK 47 95 50 99 3.2-5.0 2.5/2196=51, 3.2/8308=44, 8137/1619=35, 3.9/857=29...(18) QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.7-6.5 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.9-8.4 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 6.0-7.4 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 6.3-8.9 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.8-8.3 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.2-9.6 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.8-11.8 QB PRO 75 - QD1 LEU 62 far 0 99 0 - 9.2-13.5 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: HA GLU 113 + QD1 LEU 62 OK 100 100 100 100 1.6-3.5 3837=62, 3842/8301=48, 8156/2.1=47, 2.9/1274=33...(21) HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 3.1-4.1 3.9=62, 147/2.1=59, 3.0/889=44, 145/2.1=33...(20) HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.3-7.4 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 5.5-6.8 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.0-8.2 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 7.4-10.5 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 7.8-10.6 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.8-10.3 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.2-11.2 HA LYS 80 - QD1 LEU 62 far 0 100 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 SER 111 + QD1 LEU 62 far 0 60 0 - 7.0-8.1 HA GLU 90 + QD1 LEU 62 far 0 92 0 - 7.7-9.9 HA ILE 100 + QD1 LEU 62 far 0 96 0 - 9.9-12.6 Violated in 20 structures by 3.16 A. Peak 8307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.76: H GLN 59 + QD1 LEU 62 OK 76 83 93 100 3.7-5.4 2.9/2196=59, 840/1619=44, 838/3.1=36, 842=35...(20) H GLU 53 - QD1 LEU 62 far 0 78 0 - 6.9-9.0 H GLN 101 - QD1 LEU 62 far 0 65 0 - 9.3-12.1 Violated in 17 structures by 0.42 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.95: H ALA 115 + QD1 LEU 62 OK 95 100 95 100 3.7-5.2 1288=76, 1285/8301=66, 565/978=56, 567/3837=55...(17) H GLY 121 - QD1 LEU 62 far 0 93 0 - 7.8-9.7 H VAL 104 - QD1 LEU 62 far 0 93 0 - 8.2-11.4 H ARG 70 - QD1 LEU 62 far 0 97 0 - 9.2-11.3 Violated in 10 structures by 0.18 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 2.4-4.7 905=96, 899/3.1=78, 901/3.1=76, 904/2.1=73...(15) H GLU 90 - QD1 LEU 62 far 0 76 0 - 7.1-8.6 H THR 56 - QD1 LEU 62 far 0 99 0 - 8.6-10.5 H HIS 51 - QD1 LEU 62 far 0 100 0 - 9.0-10.6 Violated in 10 structures by 0.12 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 2 out of 7 assignments used, quality = 0.95: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 + QD1 LEU 84 OK 48 60 90 90 1.8-3.8 1636=51, 1635/2997=19, 4.2/3004=18, 2976/8316=14...(15) HG LEU 87 - QD1 LEU 84 far 12 99 13 - 3.1-5.8 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.3-7.0 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 4.6-6.3 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 5.6-7.5 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 5.9-7.7 Violated in 20 structures by 3.53 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.98: HD3 PRO 75 + QD1 LEU 84 OK 98 100 100 98 1.8-3.5 1.8/3006=54, 2680=47, 2.9/2697=34, 2688/2996=31...(13) HD3 ARG 70 - QD1 LEU 84 far 0 93 0 - 4.2-8.4 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 5.2-6.8 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 8.4-10.5 Violated in 8 structures by 0.10 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.30: HA MET 83 + QD1 LEU 84 OK 30 100 30 99 3.7-4.4 3.0/3004=44, 1640/1636=41, 3.6/3025=38, 3.0/1074=33...(18) Violated in 20 structures by 1.06 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 + QD1 LEU 84 far 0 100 0 - 7.4-10.5 Violated in 20 structures by 6.09 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 5.4-6.8 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 8.5-9.4 Violated in 20 structures by 2.56 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 + QD1 LEU 84 far 0 87 0 - 5.5-8.0 Violated in 20 structures by 2.84 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.44: H LEU 87 + QD1 LEU 84 OK 44 60 80 91 4.4-5.6 4.6/3023=42, 1927/2997=35, 1102/3067=33, 3011/2.3=22...(9) H ARG 46 - QD1 LEU 84 far 0 100 0 - 9.9-11.5 Violated in 20 structures by 0.58 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.65: H ARG 70 + QD1 LEU 84 OK 47 100 50 95 3.3-4.9 3.0/2996=57, 990=37, 3.3/2573=36, 8249/2.3=32...(9) H LEU 73 + QD1 LEU 84 OK 34 60 63 91 3.4-4.9 8128/1636=39, 4.7/2997=35, 4.7/3067=31, 4.6/3026=27...(11) H GLU 41 - QD1 LEU 84 far 0 100 0 - 9.9-11.3 Violated in 17 structures by 0.34 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 0 out of 1 assignment used, quality = 0.00: H GLN 71 + QD1 LEU 84 far 0 81 0 - 4.9-6.4 Violated in 20 structures by 1.74 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 + QD1 LEU 84 far 7 95 8 - 4.5-6.5 H LEU 65 + QD1 LEU 84 far 0 65 0 - 8.3-9.8 Violated in 20 structures by 1.64 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.4-7.4 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.842 Average number of used assignments : 1.142 Average rank of reference assignment: 1.006 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.71 A Atom Residue Shift Peaks Used Expect HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 3 HB3 ASP 337 2.639 0 0 3 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 6 HB3 PRO 338 2.079 0 0 6 QG PRO 338 2.045 0 0 6 QD PRO 338 3.927 0 0 9 H GLY 339 8.578 0 0 9 HA2 GLY 339 4.062 0 0 4 HA3 GLY 339 4.211 0 0 4 HA PRO 340 4.693 0 0 7 QB PRO 340 2.736 0 0 10 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 8 HD3 PRO 340 3.697 0 0 8 H GLU 341 7.963 0 0 12 HA GLU 341 4.466 0 0 9 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 5 HG3 GLU 341 2.194 0 0 5 H ALA 342 7.875 0 0 8 HA ALA 342 4.059 0 0 8 QB ALA 342 1.443 0 0 9 H ALA 343 7.858 0 0 7 HA ALA 343 4.047 0 0 6 QB ALA 343 1.609 0 0 11 H ARG 344 8.426 0 0 12 HA ARG 344 2.733 0 0 11 HB2 ARG 344 1.502 0 0 11 HB3 ARG 344 0.295 0 0 11 HG2 ARG 344 0.604 0 0 10 HG3 ARG 344 -0.750 0 0 10 HD2 ARG 344 3.183 0 0 8 HD3 ARG 344 2.608 0 0 8 HE ARG 344 8.632 0 0 4 H LEU 345 8.111 0 0 16 HA LEU 345 3.763 0 0 10 HB2 LEU 345 1.756 0 0 8 HB3 LEU 345 1.390 0 0 8 HG LEU 345 1.615 0 0 6 QD1 LEU 345 0.818 0 0 8 QD2 LEU 345 0.728 0 0 8 H ARG 346 7.543 0 0 10 HA ARG 346 3.980 0 0 5 QB ARG 346 1.924 0 0 8 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 6 H PHE 347 7.650 0 0 9 HA PHE 347 4.429 0 0 14 HB2 PHE 347 3.273 0 0 11 HB3 PHE 347 3.035 0 0 11 QD PHE 347 7.244 0 0 21 QE PHE 347 7.368 0 0 22 HZ PHE 347 7.180 0 0 15 H ARG 348 8.370 0 0 10 HA ARG 348 3.834 0 0 12 QB ARG 348 1.783 0 0 9 QG ARG 348 1.618 0 0 7 QD ARG 348 2.841 0 0 4 HE ARG 348 9.927 0 0 7 H CYS 349 8.028 0 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 0 0 3 HB3 CYS 349 2.883 0 0 3 H PHE 350 6.894 0 0 7 HA PHE 350 4.141 0 0 5 HB2 PHE 350 3.259 0 0 11 HB3 PHE 350 2.614 0 0 11 QD PHE 350 7.023 1 1 12 QE PHE 350 7.291 1 1 10 H HIS 351 7.725 0 0 5 HA HIS 351 4.724 0 0 6 HB2 HIS 351 2.961 0 0 5 HB3 HIS 351 2.874 0 0 5 HD2 HIS 351 7.036 0 0 6 H TYR 352 8.296 0 0 6 HA TYR 352 4.101 0 0 8 QB TYR 352 2.784 1 1 8 QD TYR 352 6.816 3 3 13 QE TYR 352 6.541 4 4 22 H GLU 353 8.449 0 0 8 HA GLU 353 4.233 0 0 7 HB2 GLU 353 1.973 0 0 9 HB3 GLU 353 1.791 0 0 9 QG GLU 353 2.152 0 0 9 H GLU 354 8.438 0 0 5 HA GLU 354 3.831 0 0 8 QB GLU 354 2.017 0 0 5 QG GLU 354 2.264 0 0 9 H ALA 355 8.401 0 0 9 HA ALA 355 4.279 0 0 3 QB ALA 355 1.433 0 0 6 H THR 356 7.716 0 0 9 HA THR 356 4.253 0 0 4 HB THR 356 4.290 0 0 5 QG2 THR 356 1.283 0 0 16 H GLY 357 7.616 0 0 7 HA2 GLY 357 4.208 0 0 6 HA3 GLY 357 4.423 0 0 6 HA PRO 358 4.609 0 0 12 HB2 PRO 358 2.393 0 0 13 HB3 PRO 358 2.074 0 0 13 HG2 PRO 358 2.261 1 1 18 HG3 PRO 358 2.195 1 1 18 HD2 PRO 358 4.091 0 0 18 HD3 PRO 358 3.815 0 0 18 H GLN 359 8.491 2 2 15 HA GLN 359 3.955 1 1 10 QB GLN 359 2.109 0 0 5 HG2 GLN 359 2.502 0 0 11 HG3 GLN 359 2.449 0 0 11 HE21 GLN 359 7.618 0 0 12 HE22 GLN 359 6.913 0 0 12 H GLU 360 8.578 0 0 7 HA GLU 360 4.223 0 0 10 HB2 GLU 360 2.125 0 0 7 HB3 GLU 360 2.004 0 0 7 HG2 GLU 360 2.406 0 0 9 HG3 GLU 360 2.354 0 0 9 H ALA 361 7.789 0 0 10 HA ALA 361 4.316 0 0 6 QB ALA 361 1.893 0 0 15 H LEU 362 8.120 0 0 10 HA LEU 362 3.781 0 0 16 HB2 LEU 362 1.753 0 0 14 HB3 LEU 362 1.314 0 0 14 HG LEU 362 1.393 0 0 6 QD1 LEU 362 0.481 2 2 28 QD2 LEU 362 0.286 3 3 28 H ALA 363 7.728 0 0 8 HA ALA 363 4.101 0 0 6 QB ALA 363 1.549 0 0 6 H GLN 364 8.129 0 0 11 HA GLN 364 4.120 0 0 10 HB2 GLN 364 2.283 0 0 9 HB3 GLN 364 2.140 0 0 9 HG2 GLN 364 2.726 0 0 11 HG3 GLN 364 2.482 0 0 11 HE21 GLN 364 7.652 0 0 7 HE22 GLN 364 6.870 0 0 7 H LEU 365 8.628 0 0 14 HA LEU 365 3.917 0 0 14 HB2 LEU 365 1.946 0 0 17 HB3 LEU 365 1.349 0 0 17 HG LEU 365 0.976 0 0 9 QD1 LEU 365 0.752 0 0 32 QD2 LEU 365 0.598 0 0 32 H ARG 366 8.675 0 0 10 HA ARG 366 3.800 1 1 8 QB ARG 366 1.861 0 0 10 QG ARG 366 1.591 0 0 9 HD2 ARG 366 3.089 0 0 4 HD3 ARG 366 3.038 0 0 4 H GLU 367 7.387 0 0 10 HA GLU 367 4.212 0 0 7 QB GLU 367 2.121 0 0 7 HG2 GLU 367 2.374 0 0 6 HG3 GLU 367 2.254 0 0 6 H LEU 368 8.514 0 0 12 HA LEU 368 4.067 0 0 11 HB2 LEU 368 2.162 0 0 12 HB3 LEU 368 1.515 0 0 12 HG LEU 368 2.039 0 0 8 QD1 LEU 368 1.047 0 0 23 QD2 LEU 368 0.967 0 0 23 H CYS 369 8.588 0 0 9 HA CYS 369 3.116 0 0 10 HB2 CYS 369 2.601 0 0 10 HB3 CYS 369 2.508 0 0 10 H ARG 370 7.962 0 0 7 HA ARG 370 3.616 0 0 10 QB ARG 370 1.978 0 0 12 HG2 ARG 370 1.745 0 0 7 HG3 ARG 370 1.528 0 0 7 HD2 ARG 370 3.228 0 0 6 HD3 ARG 370 3.164 0 0 6 H GLN 371 8.308 0 0 12 HA GLN 371 3.978 0 0 8 QB GLN 371 2.140 0 0 6 HG2 GLN 371 2.706 0 0 10 HG3 GLN 371 2.449 0 0 10 HE21 GLN 371 7.863 0 0 6 HE22 GLN 371 6.725 0 0 6 H TRP 372 7.345 1 1 9 HA TRP 372 4.888 0 0 8 HB2 TRP 372 3.321 0 0 12 HB3 TRP 372 2.763 0 0 12 HD1 TRP 372 7.177 0 0 5 HE3 TRP 372 7.113 1 1 10 HE1 TRP 372 10.324 0 0 2 HZ3 TRP 372 7.099 0 0 9 HZ2 TRP 372 7.364 1 1 4 HH2 TRP 372 7.397 0 0 10 H LEU 373 7.992 0 0 12 HA LEU 373 3.235 0 0 7 HB2 LEU 373 1.257 0 0 11 HB3 LEU 373 0.972 0 0 11 HG LEU 373 0.790 1 1 12 QD1 LEU 373 0.281 4 4 28 QD2 LEU 373 -0.640 3 3 28 H ARG 374 8.350 0 0 12 HA ARG 374 4.132 0 0 10 HB2 ARG 374 1.921 0 0 9 HB3 ARG 374 1.798 0 0 9 QG ARG 374 1.586 0 0 7 QD ARG 374 3.195 0 0 4 HA PRO 375 4.349 0 0 8 QB PRO 375 2.088 0 0 15 QG PRO 375 1.986 0 0 9 HD2 PRO 375 3.999 0 0 12 HD3 PRO 375 3.178 0 0 12 H GLU 376 9.829 0 0 14 HA GLU 376 4.193 0 0 5 QB GLU 376 1.990 0 0 7 HG2 GLU 376 2.387 0 0 7 HG3 GLU 376 2.284 0 0 7 H VAL 377 7.781 0 0 12 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 7 QG1 VAL 377 0.901 0 0 13 QG2 VAL 377 0.884 0 0 13 H ARG 378 8.027 0 0 13 HA ARG 378 4.631 0 0 8 HB2 ARG 378 1.703 0 0 15 HB3 ARG 378 1.528 0 0 15 HG2 ARG 378 1.769 0 0 10 HG3 ARG 378 1.479 0 0 10 HD2 ARG 378 3.063 0 0 6 HD3 ARG 378 2.772 0 0 6 H SER 379 8.542 0 0 9 HA SER 379 4.445 0 0 5 HB2 SER 379 4.445 0 0 10 HB3 SER 379 3.996 0 0 10 H LYS 380 9.093 0 0 14 HA LYS 380 3.790 0 0 14 HB2 LYS 380 1.873 0 0 12 HB3 LYS 380 1.498 0 0 12 HG2 LYS 380 1.622 0 0 12 HG3 LYS 380 1.168 0 0 12 QD LYS 380 1.742 0 0 9 HE2 LYS 380 3.081 0 0 8 HE3 LYS 380 2.984 0 0 8 H GLU 381 8.707 0 0 14 HA GLU 381 3.833 0 0 9 HB2 GLU 381 2.013 0 0 5 HB3 GLU 381 1.939 0 0 5 HG2 GLU 381 2.417 0 0 8 HG3 GLU 381 2.220 0 0 8 H GLN 382 7.849 0 0 11 HA GLN 382 3.952 0 0 7 QB GLN 382 1.998 0 0 7 QG GLN 382 2.445 0 0 7 H MET 383 8.241 0 0 14 HA MET 383 3.662 0 0 8 HB2 MET 383 2.220 0 0 16 HB3 MET 383 1.664 0 0 16 HG2 MET 383 2.595 0 0 12 HG3 MET 383 2.149 0 0 12 QE MET 383 1.774 0 0 22 H LEU 384 8.048 0 0 14 HA LEU 384 3.763 0 0 16 QB LEU 384 1.756 0 0 16 HG LEU 384 1.819 0 0 9 QD1 LEU 384 0.738 0 0 35 H GLU 385 7.872 0 0 12 HA GLU 385 4.073 0 0 13 QB GLU 385 2.122 0 0 16 HG2 GLU 385 2.390 0 0 8 HG3 GLU 385 2.259 0 0 8 H LEU 386 7.190 0 0 15 HA LEU 386 4.190 0 0 7 HB2 LEU 386 1.765 0 0 7 HB3 LEU 386 1.338 0 0 7 HG LEU 386 1.806 0 0 9 QD1 LEU 386 0.667 0 0 24 QD2 LEU 386 0.888 1 1 24 H LEU 387 7.569 0 0 17 HA LEU 387 4.495 0 0 8 HB2 LEU 387 2.327 0 0 13 HB3 LEU 387 1.690 0 0 13 HG LEU 387 1.809 1 1 14 QD1 LEU 387 0.738 1 1 26 QD2 LEU 387 0.999 1 1 26 H VAL 388 8.961 0 0 15 HA VAL 388 3.716 0 0 14 HB VAL 388 2.323 0 0 11 QG1 VAL 388 0.905 2 2 35 QG2 VAL 388 1.112 0 0 35 H LEU 389 8.509 0 0 16 HA LEU 389 3.935 0 0 20 HB2 LEU 389 2.266 0 0 16 HB3 LEU 389 1.333 0 0 16 HG LEU 389 1.732 0 0 7 QD1 LEU 389 0.814 0 0 19 QD2 LEU 389 0.736 0 0 19 H GLU 390 7.747 0 0 8 HA GLU 390 4.037 0 0 6 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 3 H GLN 391 7.918 0 0 8 HA GLN 391 3.969 0 0 7 QB GLN 391 1.685 0 0 15 HG2 GLN 391 1.838 1 1 13 HG3 GLN 391 1.279 1 1 13 HE21 GLN 391 6.673 0 0 6 HE22 GLN 391 6.443 0 0 6 H PHE 392 9.154 0 0 12 HA PHE 392 3.992 0 0 9 HB2 PHE 392 3.102 0 0 17 HB3 PHE 392 3.051 0 0 17 QD PHE 392 6.917 3 3 25 QE PHE 392 7.048 2 2 17 HZ PHE 392 6.891 1 1 11 H LEU 393 8.134 0 0 12 HA LEU 393 3.752 0 0 15 HB2 LEU 393 1.930 0 0 10 HB3 LEU 393 1.369 0 0 10 HG LEU 393 1.996 0 0 8 QD1 LEU 393 0.933 0 0 23 QD2 LEU 393 0.796 0 0 23 H GLY 394 7.775 0 0 7 HA2 GLY 394 3.757 0 0 5 HA3 GLY 394 3.788 0 0 5 H ALA 395 7.614 0 0 7 HA ALA 395 4.497 0 0 3 QB ALA 395 1.612 1 1 13 H LEU 396 6.934 0 0 12 HA LEU 396 4.066 0 0 10 HB2 LEU 396 1.544 0 0 22 HB3 LEU 396 0.918 0 0 22 HG LEU 396 1.874 0 0 8 QD1 LEU 396 0.540 0 0 32 QD2 LEU 396 -0.073 1 1 32 HA PRO 397 4.765 0 0 6 HB2 PRO 397 2.582 0 0 12 HB3 PRO 397 2.034 0 0 12 HG2 PRO 397 2.284 0 0 14 HG3 PRO 397 2.099 0 0 14 HD2 PRO 397 3.818 0 0 19 HD3 PRO 397 3.236 0 0 19 HA PRO 398 4.161 0 0 8 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 0 0 6 HG3 PRO 398 2.101 0 0 6 HD2 PRO 398 3.897 0 0 10 HD3 PRO 398 3.835 0 0 10 H GLU 399 9.547 0 0 15 HA GLU 399 4.151 0 0 4 QB GLU 399 2.045 0 0 5 QG GLU 399 2.338 0 0 9 H ILE 400 7.361 0 0 14 HA ILE 400 4.010 0 0 14 HB ILE 400 1.815 0 0 12 QG2 ILE 400 0.898 0 0 24 HG12 ILE 400 1.577 0 0 17 HG13 ILE 400 1.165 0 0 17 QD1 ILE 400 0.878 0 0 26 H GLN 401 8.498 0 0 17 HA GLN 401 3.561 0 0 18 HB2 GLN 401 2.056 0 0 11 HB3 GLN 401 1.950 0 0 11 HG2 GLN 401 2.374 0 0 14 HG3 GLN 401 2.052 0 0 14 HE21 GLN 401 7.621 0 0 10 HE22 GLN 401 6.714 0 0 10 H ALA 402 8.082 0 0 8 HA ALA 402 4.132 0 0 5 QB ALA 402 1.446 0 0 4 H ARG 403 7.356 0 0 12 HA ARG 403 4.182 0 0 8 HB2 ARG 403 1.995 0 0 14 HB3 ARG 403 1.916 0 0 14 HG2 ARG 403 1.833 0 0 9 HG3 ARG 403 1.744 0 0 9 QD ARG 403 3.244 0 0 9 H VAL 404 7.966 0 0 12 HA VAL 404 3.797 0 0 17 HB VAL 404 1.965 0 0 14 QQG VAL 404 0.870 0 0 43 H GLN 405 8.577 0 0 7 HA GLN 405 3.973 0 0 5 QB GLN 405 2.094 0 0 9 QG GLN 405 2.400 0 0 9 HE21 GLN 405 7.257 0 0 6 HE22 GLN 405 6.696 0 0 6 H GLY 406 8.067 0 0 6 QA GLY 406 3.951 0 0 3 H GLN 407 7.462 0 0 9 HA GLN 407 4.327 0 0 4 QB GLN 407 2.299 0 0 14 QG GLN 407 2.438 0 0 12 HE21 GLN 407 7.486 0 0 12 HE22 GLN 407 6.899 0 0 12 H ARG 408 8.017 0 0 9 HA ARG 408 4.315 0 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 6 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 0 0 8 HB2 PRO 409 1.990 0 0 18 HB3 PRO 409 1.886 0 0 18 HG2 PRO 409 2.105 0 0 14 HG3 PRO 409 1.749 0 0 14 HD2 PRO 409 3.661 0 0 14 HD3 PRO 409 3.599 0 0 14 H GLY 410 8.920 0 0 10 HA2 GLY 410 3.819 0 0 3 HA3 GLY 410 4.280 0 0 3 H SER 411 7.454 0 0 16 HA SER 411 5.020 0 0 10 HB2 SER 411 4.309 0 0 10 HB3 SER 411 3.993 0 0 10 HA PRO 412 3.979 0 0 13 HB2 PRO 412 2.097 0 0 21 HB3 PRO 412 1.908 0 0 21 HG2 PRO 412 2.536 0 0 17 HG3 PRO 412 1.822 0 0 17 HD2 PRO 412 4.133 0 0 18 HD3 PRO 412 3.806 0 0 18 H GLU 413 8.930 0 0 15 HA GLU 413 3.798 0 0 9 HB2 GLU 413 2.016 0 0 6 HB3 GLU 413 1.918 0 0 6 HG2 GLU 413 2.465 0 0 7 HG3 GLU 413 2.224 0 0 7 H GLU 414 7.829 0 0 11 HA GLU 414 4.087 0 0 7 QB GLU 414 2.113 0 0 13 HG2 GLU 414 2.390 0 0 10 HG3 GLU 414 2.270 0 0 10 H ALA 415 7.947 0 0 11 HA ALA 415 3.936 0 0 12 QB ALA 415 1.405 0 0 24 H ALA 416 8.507 0 0 8 HA ALA 416 3.924 2 2 13 QB ALA 416 1.247 2 2 22 H ALA 417 7.760 0 0 12 HA ALA 417 4.241 0 0 8 QB ALA 417 1.522 0 0 9 H LEU 418 7.833 0 0 11 HA LEU 418 4.192 0 0 9 HB2 LEU 418 2.120 0 0 15 HB3 LEU 418 1.466 0 0 15 HG LEU 418 1.934 0 0 15 QD1 LEU 418 0.930 0 0 30 QD2 LEU 418 0.913 0 0 30 H VAL 419 7.903 0 0 15 HA VAL 419 3.487 0 0 14 HB VAL 419 2.270 0 0 9 QG1 VAL 419 1.094 0 0 34 QG2 VAL 419 0.982 0 0 34 H ASP 420 8.391 0 0 12 HA ASP 420 4.562 0 0 14 HB2 ASP 420 2.804 0 0 13 HB3 ASP 420 2.719 0 0 13 H GLY 421 7.966 0 0 7 QA GLY 421 3.976 0 0 2 H LEU 422 7.645 0 0 10 HA LEU 422 4.310 0 0 7 HB2 LEU 422 1.848 0 0 10 HB3 LEU 422 1.569 0 0 10 HG LEU 422 1.934 0 0 8 QD1 LEU 422 0.867 0 0 31 QD2 LEU 422 0.866 0 0 31 H ARG 423 7.804 0 0 13 HA ARG 423 4.326 0 0 8 QB ARG 423 1.973 0 0 8 HG2 ARG 423 1.822 0 0 7 HG3 ARG 423 1.753 0 0 7 QD ARG 423 3.322 0 0 13 H ARG 424 8.002 0 0 8 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 0 0 6 HB3 ARG 424 1.799 0 0 6 QG ARG 424 1.680 0 0 5 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 0 0 10 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 4 HB3 GLU 425 1.935 0 0 4 QG GLU 425 2.304 0 0 4 HA PRO 426 4.437 0 0 4 HB2 PRO 426 2.312 0 0 7 HB3 PRO 426 1.981 0 0 7 QG PRO 426 2.067 0 0 5 HD2 PRO 426 3.822 0 0 6 HD3 PRO 426 3.732 0 0 6 H GLY 427 8.491 0 0 5 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 0 0 5 QA GLY 428 3.838 0 0 2 Peaks: selected : 5367 with assignment : 4934 without assignment : 433 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4342 with unique assignment : 3417 with short-range assignment |i-j|<=1: 2909 with medium-range assignment 1<|i-j|<5 : 695 with long-range assignment |i-j|>=5: 738 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 491 with compatible reference assignment : 645 with incompatible reference assignment : 2 with additional reference assignment : 1 with additional assignment : 3695